Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PW6B95D3_opt_water.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PW6B95D3_opt_water.log Initial command: /opt/g16/l1.exe "/tmp/Gau-61790.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= 61792. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 17-Jun-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # PW6B95D3/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solvent=water) ---------------------------------------------------------------------- 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=1,74=-76,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 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=1,74=-76,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.63D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40781907. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1901. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3172 2879. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1901. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 363 233. Error on total polarization charges = 0.01064 SCF Done: E(RPW6B95D3) = -1797.55920331 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 2.0076 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.30172 -24.91680 -24.90716 -19.32226 -14.58091 Alpha occ. eigenvalues -- -14.51911 -14.48833 -14.48743 -14.48137 -10.41071 Alpha occ. eigenvalues -- -10.40711 -10.39538 -10.38430 -10.38350 -10.36540 Alpha occ. eigenvalues -- -10.36334 -10.35864 -10.35782 -10.35748 -10.34876 Alpha occ. eigenvalues -- -10.34255 -10.33847 -10.33590 -10.33505 -10.33169 Alpha occ. eigenvalues -- -10.32850 -10.32806 -10.32740 -10.32380 -10.32166 Alpha occ. eigenvalues -- -10.29891 -8.08917 -6.02586 -6.02244 -6.01986 Alpha occ. eigenvalues -- -1.27433 -1.27031 -1.12770 -1.07339 -1.00773 Alpha occ. eigenvalues -- -0.94681 -0.94332 -0.90840 -0.90699 -0.88282 Alpha occ. eigenvalues -- -0.85340 -0.83377 -0.82484 -0.79811 -0.79116 Alpha occ. eigenvalues -- -0.79060 -0.77079 -0.75317 -0.69732 -0.68029 Alpha occ. eigenvalues -- -0.66297 -0.66195 -0.66073 -0.64919 -0.62984 Alpha occ. eigenvalues -- -0.62272 -0.61005 -0.58954 -0.58133 -0.56946 Alpha occ. eigenvalues -- -0.56314 -0.55839 -0.54281 -0.53816 -0.51951 Alpha occ. eigenvalues -- -0.51669 -0.50714 -0.49911 -0.49429 -0.49203 Alpha occ. eigenvalues -- -0.48442 -0.47783 -0.46986 -0.46702 -0.46090 Alpha occ. eigenvalues -- -0.45507 -0.45426 -0.45207 -0.44968 -0.44198 Alpha occ. eigenvalues -- -0.43233 -0.42263 -0.42031 -0.41143 -0.40903 Alpha occ. eigenvalues -- -0.39538 -0.39385 -0.38790 -0.38497 -0.38153 Alpha occ. eigenvalues -- -0.37961 -0.37723 -0.37474 -0.37096 -0.36533 Alpha occ. eigenvalues -- -0.35351 -0.34618 -0.32167 -0.31324 -0.31199 Alpha occ. eigenvalues -- -0.30916 -0.29847 -0.29297 -0.28899 -0.28552 Alpha occ. eigenvalues -- -0.27783 -0.26455 -0.24239 Alpha virt. eigenvalues -- -0.05782 -0.02282 -0.00933 -0.00669 0.00152 Alpha virt. eigenvalues -- 0.00644 0.02117 0.04189 0.04606 0.05328 Alpha virt. eigenvalues -- 0.09094 0.09633 0.10777 0.11586 0.11695 Alpha virt. eigenvalues -- 0.13196 0.13446 0.13947 0.14628 0.15415 Alpha virt. eigenvalues -- 0.15613 0.15929 0.16154 0.16536 0.17390 Alpha virt. eigenvalues -- 0.18026 0.18110 0.18375 0.19233 0.19347 Alpha virt. eigenvalues -- 0.19758 0.20381 0.21251 0.21728 0.22071 Alpha virt. eigenvalues -- 0.22505 0.22986 0.23161 0.24505 0.25530 Alpha virt. eigenvalues -- 0.26183 0.26413 0.26882 0.28067 0.28432 Alpha virt. eigenvalues -- 0.29922 0.30838 0.31205 0.31540 0.33288 Alpha virt. eigenvalues -- 0.33812 0.34376 0.35218 0.36258 0.37766 Alpha virt. eigenvalues -- 0.38786 0.39034 0.39732 0.41104 0.41278 Alpha virt. eigenvalues -- 0.44407 0.44694 0.44869 0.46257 0.49018 Alpha virt. eigenvalues -- 0.49562 0.50641 0.50817 0.51507 0.52489 Alpha virt. eigenvalues -- 0.52635 0.52657 0.53251 0.53802 0.54595 Alpha virt. eigenvalues -- 0.54850 0.55444 0.55642 0.55950 0.56839 Alpha virt. eigenvalues -- 0.57094 0.57901 0.58334 0.58866 0.59074 Alpha virt. eigenvalues -- 0.59203 0.59651 0.60056 0.60380 0.60934 Alpha virt. eigenvalues -- 0.61699 0.61935 0.62685 0.62936 0.63845 Alpha virt. eigenvalues -- 0.64277 0.65387 0.66011 0.66275 0.66556 Alpha virt. eigenvalues -- 0.66797 0.67199 0.67232 0.67749 0.68693 Alpha virt. eigenvalues -- 0.69382 0.70781 0.71726 0.72319 0.73493 Alpha virt. eigenvalues -- 0.73560 0.74173 0.75156 0.76139 0.76490 Alpha virt. eigenvalues -- 0.77279 0.77983 0.78875 0.79279 0.79557 Alpha virt. eigenvalues -- 0.79821 0.80031 0.80655 0.81451 0.81679 Alpha virt. eigenvalues -- 0.82560 0.83064 0.83309 0.83976 0.84117 Alpha virt. eigenvalues -- 0.84542 0.84844 0.85186 0.86332 0.87010 Alpha virt. eigenvalues -- 0.87520 0.87686 0.88465 0.88815 0.89185 Alpha virt. eigenvalues -- 0.89490 0.90202 0.91134 0.91187 0.91755 Alpha virt. eigenvalues -- 0.92866 0.94237 0.94404 0.95690 0.96286 Alpha virt. eigenvalues -- 0.96510 0.97179 0.98353 0.99077 0.99854 Alpha virt. eigenvalues -- 1.00732 1.00832 1.01907 1.02451 1.02942 Alpha virt. eigenvalues -- 1.04606 1.05150 1.05952 1.07909 1.09495 Alpha virt. eigenvalues -- 1.10880 1.12238 1.13013 1.14006 1.15024 Alpha virt. eigenvalues -- 1.16118 1.16283 1.17657 1.18035 1.18715 Alpha virt. eigenvalues -- 1.19492 1.20544 1.21890 1.22551 1.23121 Alpha virt. eigenvalues -- 1.23905 1.24182 1.25391 1.26005 1.27148 Alpha virt. eigenvalues -- 1.28247 1.29719 1.30505 1.31350 1.31845 Alpha virt. eigenvalues -- 1.32489 1.33426 1.35111 1.36001 1.36507 Alpha virt. eigenvalues -- 1.37211 1.37538 1.37639 1.38153 1.38847 Alpha virt. eigenvalues -- 1.39231 1.39439 1.39811 1.40319 1.41777 Alpha virt. eigenvalues -- 1.43782 1.44071 1.44370 1.45502 1.46066 Alpha virt. eigenvalues -- 1.46962 1.48524 1.49017 1.50143 1.50505 Alpha virt. eigenvalues -- 1.52012 1.52264 1.53205 1.54290 1.54795 Alpha virt. eigenvalues -- 1.57603 1.59683 1.62105 1.62709 1.63216 Alpha virt. eigenvalues -- 1.64841 1.65992 1.67830 1.69187 1.70585 Alpha virt. eigenvalues -- 1.72756 1.73666 1.75159 1.75346 1.75568 Alpha virt. eigenvalues -- 1.76873 1.77176 1.77389 1.79089 1.79927 Alpha virt. eigenvalues -- 1.80534 1.80889 1.81664 1.81857 1.82672 Alpha virt. eigenvalues -- 1.83169 1.83492 1.85102 1.86077 1.86472 Alpha virt. eigenvalues -- 1.87750 1.88933 1.89475 1.90383 1.91826 Alpha virt. eigenvalues -- 1.92012 1.92934 1.93183 1.93417 1.93646 Alpha virt. eigenvalues -- 1.93782 1.94509 1.95912 1.96205 1.96689 Alpha virt. eigenvalues -- 1.97206 1.97958 1.98610 1.99389 2.00158 Alpha virt. eigenvalues -- 2.00909 2.01741 2.02305 2.04488 2.05455 Alpha virt. eigenvalues -- 2.05933 2.06225 2.06718 2.07017 2.08251 Alpha virt. eigenvalues -- 2.09519 2.10209 2.10640 2.11141 2.12075 Alpha virt. eigenvalues -- 2.12880 2.13199 2.15585 2.15600 2.16554 Alpha virt. eigenvalues -- 2.18869 2.19405 2.21350 2.22379 2.22931 Alpha virt. eigenvalues -- 2.24097 2.24813 2.25007 2.25794 2.26227 Alpha virt. eigenvalues -- 2.27109 2.27706 2.28131 2.28897 2.29138 Alpha virt. eigenvalues -- 2.29911 2.31254 2.31414 2.33285 2.33782 Alpha virt. eigenvalues -- 2.35481 2.35688 2.35879 2.37429 2.38003 Alpha virt. eigenvalues -- 2.39244 2.40125 2.40388 2.41114 2.41746 Alpha virt. eigenvalues -- 2.42268 2.44399 2.45213 2.45606 2.46707 Alpha virt. eigenvalues -- 2.47662 2.48809 2.49277 2.49796 2.50603 Alpha virt. eigenvalues -- 2.50974 2.52664 2.53620 2.53746 2.55558 Alpha virt. eigenvalues -- 2.56736 2.57229 2.57968 2.58175 2.58518 Alpha virt. eigenvalues -- 2.59144 2.59555 2.59963 2.61133 2.61787 Alpha virt. eigenvalues -- 2.62274 2.64100 2.64425 2.65495 2.66181 Alpha virt. eigenvalues -- 2.67240 2.68695 2.69117 2.69325 2.69714 Alpha virt. eigenvalues -- 2.72428 2.73116 2.74502 2.75753 2.76288 Alpha virt. eigenvalues -- 2.76817 2.78084 2.79331 2.79987 2.82164 Alpha virt. eigenvalues -- 2.83232 2.83375 2.84363 2.86504 2.89047 Alpha virt. eigenvalues -- 2.89710 2.91352 2.91861 2.93166 2.95090 Alpha virt. eigenvalues -- 2.97712 2.98410 3.01836 3.04834 3.05433 Alpha virt. eigenvalues -- 3.06017 3.06850 3.09062 3.10235 3.12531 Alpha virt. eigenvalues -- 3.13937 3.17904 3.19220 3.19284 3.19823 Alpha virt. eigenvalues -- 3.24313 3.25825 3.26378 3.30714 3.32202 Alpha virt. eigenvalues -- 3.35624 3.36156 3.38643 3.40012 3.45965 Alpha virt. eigenvalues -- 3.46586 3.47218 3.47875 3.50079 3.52023 Alpha virt. eigenvalues -- 3.53404 3.55936 3.57231 3.77935 3.81311 Alpha virt. eigenvalues -- 3.83403 3.95507 4.02447 4.05264 4.07727 Alpha virt. eigenvalues -- 4.08695 4.09585 4.13457 4.14272 4.15291 Alpha virt. eigenvalues -- 4.17284 4.18318 4.23209 4.27803 4.31973 Alpha virt. eigenvalues -- 4.35494 4.36690 4.41138 4.41412 4.42856 Alpha virt. eigenvalues -- 4.43755 4.48157 4.51805 4.60163 4.62787 Alpha virt. eigenvalues -- 4.63693 4.76149 4.85605 4.89942 5.33276 Alpha virt. eigenvalues -- 5.76458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.340841 -0.000088 -0.000000 -0.000003 0.000068 -0.086788 2 F -0.000088 9.117537 -0.000001 0.000017 -0.002074 -0.000000 3 F -0.000000 -0.000001 9.089466 0.000000 -0.000000 -0.000000 4 O -0.000003 0.000017 0.000000 8.220895 -0.005183 0.003427 5 N 0.000068 -0.002074 -0.000000 -0.005183 6.747892 0.000020 6 N -0.086788 -0.000000 -0.000000 0.003427 0.000020 6.892170 7 N -0.000003 -0.000007 -0.000000 -0.013496 0.263267 0.000002 8 N 0.000000 0.000040 -0.000000 -0.000010 -0.075918 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.003293 -0.000041 0.000000 0.220543 -0.040284 -0.003667 11 C -0.062377 -0.004974 -0.000000 -0.063007 0.003846 -0.064404 12 C 0.002938 -0.000382 0.000000 -0.045550 0.240788 -0.004358 13 C -0.000253 -0.059466 0.000025 -0.056838 -0.012204 0.000052 14 C 0.003519 0.000077 -0.000000 -0.004013 -0.000094 -0.007541 15 C 0.299743 -0.000044 0.000000 -0.004449 0.000485 0.447536 16 C -0.000064 0.266587 0.003425 0.003451 -0.000311 -0.000002 17 C 0.000004 0.003065 0.003284 -0.008586 0.000472 0.000003 18 C -0.081684 -0.000000 -0.000000 0.000358 -0.000006 0.429723 19 C -0.000001 -0.038924 -0.038233 -0.000053 -0.000006 0.000000 20 C -0.000000 -0.000024 -0.041753 0.000988 0.000016 0.000000 21 C -0.000004 0.001126 0.000000 -0.000218 0.384687 -0.000000 22 C 0.318108 0.000000 0.000000 -0.000013 -0.000001 -0.112466 23 C -0.000000 0.002583 0.287508 -0.000017 0.000014 0.000000 24 C 0.003702 -0.000000 -0.000000 0.000024 -0.000000 -0.068115 25 C 0.000000 -0.000003 0.000000 0.000203 -0.106782 -0.000000 26 C 0.000242 0.000000 0.000000 0.000000 0.000000 0.005064 27 C 0.000154 -0.000000 0.000000 -0.000124 0.000000 -0.009742 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 -0.001262 0.010395 0.000000 0.003331 0.000017 0.003986 33 H -0.001844 0.000218 0.000000 -0.000594 -0.035542 0.002433 34 H 0.002748 0.009759 0.000000 0.003827 -0.030743 0.000243 35 H 0.000289 -0.000001 -0.000000 0.008002 -0.000002 0.008848 36 H -0.000176 0.000003 0.000000 -0.000614 -0.000001 0.000308 37 H 0.000937 0.000000 0.000000 0.000256 0.000001 -0.000307 38 H 0.000012 0.000002 0.000000 0.288469 -0.007018 0.000001 39 H 0.000000 -0.000021 -0.000022 0.020536 0.000045 -0.000000 40 H 0.000000 -0.000739 -0.001771 0.000000 0.000001 -0.000000 41 H 0.000000 0.000001 -0.001095 0.000004 -0.000001 -0.000000 42 H -0.000001 0.002728 -0.000000 0.000000 -0.043130 0.000000 43 H -0.029514 0.000000 -0.000000 -0.000000 0.000000 0.004371 44 H 0.000000 -0.000000 0.000000 0.000004 0.005299 0.000000 45 H -0.000029 0.000000 0.000000 0.000000 -0.000000 0.000012 46 H 0.000140 -0.000000 -0.000000 0.000531 -0.000000 0.018331 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 -0.003293 -0.062377 0.002938 2 F -0.000007 0.000040 0.000000 -0.000041 -0.004974 -0.000382 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 4 O -0.013496 -0.000010 -0.000000 0.220543 -0.063007 -0.045550 5 N 0.263267 -0.075918 0.000000 -0.040284 0.003846 0.240788 6 N 0.000002 0.000000 -0.000000 -0.003667 -0.064404 -0.004358 7 N 6.829466 -0.063947 -0.000000 0.000332 0.000094 -0.058672 8 N -0.063947 6.752061 0.000000 -0.000144 0.000000 0.005897 9 N -0.000000 0.000000 6.714679 -0.000000 0.000000 0.000000 10 C 0.000332 -0.000144 -0.000000 4.970702 0.350428 0.336274 11 C 0.000094 0.000000 0.000000 0.350428 5.103465 -0.052344 12 C -0.058672 0.005897 0.000000 0.336274 -0.052344 5.023843 13 C -0.001365 -0.000809 -0.000000 0.281985 -0.065747 -0.068299 14 C -0.000002 0.000000 -0.000000 -0.043548 0.364048 0.005574 15 C -0.000022 0.000000 0.000000 -0.040436 0.324919 -0.008565 16 C 0.000082 -0.000361 0.000000 -0.048105 0.000226 -0.006806 17 C 0.000705 -0.000100 -0.000000 -0.042993 -0.005012 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0.000261 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 -0.000121 -0.000000 -0.000000 0.000000 0.000000 43 H 0.486366 -0.000000 0.002230 -0.000012 -0.000001 0.000000 44 H -0.000000 0.522139 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002230 -0.000000 0.560455 -0.000138 -0.004824 0.000016 46 H -0.000012 -0.000000 -0.000138 0.550445 0.000015 -0.004861 47 H -0.000001 0.000000 -0.004824 0.000015 0.545951 -0.000141 48 H 0.000000 0.000000 0.000016 -0.004861 -0.000141 0.548472 Mulliken charges: 1 1 S 0.293920 2 F -0.307348 3 F -0.300833 4 O -0.572099 5 N -0.287618 6 N -0.459873 7 N -0.320552 8 N -0.508686 9 N -0.521115 10 C 0.205342 11 C -0.115715 12 C -0.076873 13 C 0.013139 14 C -0.326918 15 C 0.037979 16 C 0.321932 17 C -0.130362 18 C 0.246762 19 C -0.201639 20 C -0.158380 21 C 0.290612 22 C -0.357571 23 C 0.350511 24 C 0.059649 25 C 0.224374 26 C -0.132033 27 C -0.124242 28 C -0.094142 29 C -0.087699 30 C 0.043896 31 C 0.258365 32 H 0.140596 33 H 0.177631 34 H 0.163437 35 H 0.142070 36 H 0.124902 37 H 0.128855 38 H 0.338328 39 H 0.141281 40 H 0.155790 41 H 0.142049 42 H 0.175755 43 H 0.181409 44 H 0.152583 45 H 0.135894 46 H 0.142094 47 H 0.148079 48 H 0.146463 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.293920 2 F -0.307348 3 F -0.300833 4 O -0.233771 5 N -0.287618 6 N -0.459873 7 N -0.320552 8 N -0.508686 9 N -0.521115 10 C 0.205342 11 C 0.024881 12 C 0.264194 13 C 0.013139 14 C 0.068909 15 C 0.037979 16 C 0.321932 17 C 0.010919 18 C 0.246762 19 C -0.045849 20 C -0.016331 21 C 0.466367 22 C -0.176162 23 C 0.350511 24 C 0.059649 25 C 0.376957 26 C 0.003861 27 C 0.017852 28 C 0.053938 29 C 0.058764 30 C 0.043896 31 C 0.258365 Electronic spatial extent (au): = 17098.0410 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9067 Y= -3.4699 Z= 5.2825 Tot= 8.0013 Quadrupole moment (field-independent basis, Debye-Ang): XX= -251.3137 YY= -188.7892 ZZ= -165.1731 XY= -3.9266 XZ= 27.2955 YZ= -5.6973 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.5550 YY= 12.9695 ZZ= 36.5855 XY= -3.9266 XZ= 27.2955 YZ= -5.6973 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -589.8440 YYY= 13.2317 ZZZ= -37.9751 XYY= 9.2654 XXY= -143.9468 XXZ= 223.1377 XZZ= -27.8254 YZZ= 10.5183 YYZ= -35.4594 XYZ= 25.8073 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25142.1553 YYYY= -2698.9711 ZZZZ= -1961.4819 XXXY= -566.5187 XXXZ= 1704.8345 YYYX= 402.7885 YYYZ= 42.1935 ZZZX= 76.1736 ZZZY= 130.6798 XXYY= -3782.2917 XXZZ= -3367.1815 YYZZ= -786.0887 XXYZ= 87.0231 YYXZ= 73.0080 ZZXY= -5.5094 N-N= 3.121086093688D+03 E-N=-1.044579861189D+04 KE= 1.783988708131D+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 0.001161434 0.000517898 -0.001351619 2 9 -0.000343434 0.000061293 -0.001633906 3 9 -0.002458139 -0.000231548 -0.000669699 4 8 0.001279107 0.001395213 -0.001686075 5 7 -0.002074035 0.000898673 0.000834518 6 7 0.000920637 0.000489358 -0.001939327 7 7 -0.001033053 0.001249868 0.000478711 8 7 -0.000544753 0.001264545 -0.001075817 9 7 0.001414303 0.000473222 -0.000694707 10 6 -0.001237164 -0.000887957 0.001958093 11 6 -0.000515343 -0.000047424 0.000572598 12 6 0.000426251 -0.001295647 0.000806994 13 6 0.000287373 0.000160010 -0.000531754 14 6 -0.000250829 -0.000034177 0.000426578 15 6 -0.001750435 -0.000732172 0.002436984 16 6 0.000384829 -0.000330468 0.001983597 17 6 0.000578911 0.000029410 0.000217869 18 6 0.000231529 -0.000070518 0.000635366 19 6 -0.000836560 0.000025712 -0.000031645 20 6 -0.001007020 0.000076582 -0.000846829 21 6 0.002197631 -0.004202798 0.002422541 22 6 -0.000140851 -0.000230571 0.000144643 23 6 0.003608302 0.000274398 0.001092423 24 6 -0.000746284 -0.000086725 0.000271664 25 6 0.001051094 0.001442889 -0.002882227 26 6 0.000565526 -0.000402602 0.001271169 27 6 0.000476416 0.000148039 -0.000275115 28 6 0.001252489 -0.000049235 0.000821578 29 6 -0.000284736 0.000590340 -0.002163700 30 6 -0.000233417 -0.000092518 0.000166908 31 6 -0.002401076 -0.000737533 0.000974156 32 1 0.000448766 -0.000023127 -0.000518703 33 1 -0.000349023 0.000349842 0.000446234 34 1 0.000254514 0.000335435 -0.000233630 35 1 -0.000109566 -0.000440899 -0.000393636 36 1 0.000132545 -0.000065154 -0.000064993 37 1 -0.000142069 0.000123757 0.000026109 38 1 -0.000540381 -0.000274264 -0.000455069 39 1 -0.000587424 0.000092342 -0.000357994 40 1 0.000100031 -0.000074327 0.000260907 41 1 0.000320076 0.000030482 -0.000223573 42 1 0.000303568 -0.000037391 0.000079035 43 1 -0.000002724 -0.000107268 0.000312162 44 1 0.000075706 0.000115370 -0.000287448 45 1 0.000186802 0.000260092 -0.000344389 46 1 0.000766399 0.000311484 -0.000411198 47 1 -0.000399483 -0.000204234 0.000456781 48 1 -0.000436443 -0.000057697 -0.000024568 ------------------------------------------------------------------- Cartesian Forces: Max 0.004202798 RMS 0.000993898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003645080 RMS 0.000616454 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=-4.66947555D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05930747 RMS(Int)= 0.00063245 Iteration 2 RMS(Cart)= 0.00127158 RMS(Int)= 0.00000487 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29995 -0.00096 0.00000 -0.00305 -0.00305 3.29690 R2 3.23699 -0.00101 0.00000 -0.00337 -0.00337 3.23362 R3 2.55983 -0.00167 0.00000 -0.00308 -0.00308 2.55675 R4 2.52595 0.00256 0.00000 0.00441 0.00441 2.53036 R5 2.65192 0.00245 0.00000 0.00543 0.00543 2.65735 R6 1.83585 -0.00012 0.00000 -0.00022 -0.00022 1.83563 R7 2.55009 0.00162 0.00000 0.00259 0.00259 2.55268 R8 2.72653 0.00069 0.00000 0.00176 0.00176 2.72829 R9 2.53490 -0.00222 0.00000 -0.00405 -0.00405 2.53085 R10 2.44255 0.00245 0.00000 0.00373 0.00374 2.44628 R11 2.59730 0.00141 0.00000 0.00300 0.00300 2.60030 R12 2.49609 -0.00081 0.00000 -0.00135 -0.00135 2.49474 R13 2.48978 0.00365 0.00000 0.00604 0.00604 2.49582 R14 2.55286 0.00143 0.00000 0.00292 0.00292 2.55577 R15 2.18990 0.00164 0.00000 0.00128 0.00128 2.19118 R16 2.93745 0.00056 0.00000 0.00204 0.00204 2.93949 R17 2.91571 0.00054 0.00000 0.00191 0.00191 2.91763 R18 2.88466 0.00011 0.00000 0.00036 0.00036 2.88502 R19 2.88369 0.00023 0.00000 0.00078 0.00078 2.88447 R20 2.83352 0.00065 0.00000 0.00201 0.00201 2.83553 R21 2.06324 -0.00062 0.00000 -0.00180 -0.00180 2.06144 R22 2.05768 -0.00023 0.00000 -0.00067 -0.00067 2.05701 R23 2.05153 -0.00040 0.00000 -0.00114 -0.00114 2.05038 R24 2.62500 0.00036 0.00000 0.00077 0.00077 2.62577 R25 2.63080 0.00059 0.00000 0.00128 0.00128 2.63208 R26 2.05390 0.00002 0.00000 0.00006 0.00006 2.05397 R27 2.05768 -0.00008 0.00000 -0.00024 -0.00024 2.05743 R28 2.05721 -0.00015 0.00000 -0.00043 -0.00043 2.05678 R29 2.60775 0.00014 0.00000 0.00027 0.00027 2.60801 R30 2.62186 0.00022 0.00000 0.00047 0.00047 2.62233 R31 2.04061 -0.00013 0.00000 -0.00036 -0.00036 2.04025 R32 2.58572 -0.00005 0.00000 -0.00023 -0.00023 2.58548 R33 2.77109 0.00016 0.00000 0.00044 0.00044 2.77153 R34 2.61458 0.00006 0.00000 0.00010 0.00010 2.61468 R35 2.03858 0.00014 0.00000 0.00038 0.00038 2.03896 R36 2.61246 0.00011 0.00000 0.00022 0.00022 2.61267 R37 2.04013 0.00011 0.00000 0.00032 0.00032 2.04045 R38 2.03573 -0.00002 0.00000 -0.00006 -0.00006 2.03567 R39 2.03359 0.00024 0.00000 0.00066 0.00066 2.03425 R40 2.64105 0.00104 0.00000 0.00225 0.00225 2.64330 R41 2.64160 0.00140 0.00000 0.00301 0.00301 2.64461 R42 2.03487 0.00028 0.00000 0.00076 0.00076 2.03563 R43 2.61026 -0.00028 0.00000 -0.00055 -0.00055 2.60971 R44 2.04346 -0.00041 0.00000 -0.00114 -0.00114 2.04231 R45 2.61182 -0.00050 0.00000 -0.00103 -0.00103 2.61078 R46 2.04122 -0.00043 0.00000 -0.00119 -0.00119 2.04002 R47 2.64201 0.00109 0.00000 0.00238 0.00238 2.64439 R48 2.04176 -0.00009 0.00000 -0.00024 -0.00024 2.04152 R49 2.64013 0.00073 0.00000 0.00158 0.00158 2.64171 R50 2.04197 -0.00001 0.00000 -0.00002 -0.00002 2.04194 R51 2.69836 -0.00105 0.00000 -0.00253 -0.00253 2.69583 A1 1.55705 0.00102 0.00000 0.00298 0.00299 1.56004 A2 1.86585 0.00007 0.00000 0.00042 0.00042 1.86627 A3 2.09040 0.00024 0.00000 0.00159 0.00159 2.09198 A4 1.91108 0.00053 0.00000 0.00164 0.00163 1.91270 A5 2.27190 -0.00076 0.00000 -0.00242 -0.00242 2.26948 A6 1.95667 -0.00081 0.00000 -0.00188 -0.00188 1.95479 A7 1.78755 0.00153 0.00000 0.00517 0.00518 1.79273 A8 1.78933 0.00113 0.00000 0.00657 0.00657 1.79590 A9 1.87296 0.00056 0.00000 0.00559 0.00559 1.87855 A10 1.89613 0.00010 0.00000 0.00188 0.00188 1.89801 A11 1.92852 -0.00048 0.00000 -0.00417 -0.00417 1.92435 A12 1.91860 -0.00039 0.00000 -0.00146 -0.00147 1.91713 A13 1.90877 -0.00007 0.00000 -0.00154 -0.00154 1.90723 A14 1.93774 0.00028 0.00000 -0.00011 -0.00011 1.93763 A15 1.93643 0.00026 0.00000 0.00376 0.00374 1.94016 A16 1.94420 0.00015 0.00000 0.00460 0.00458 1.94878 A17 1.85362 -0.00007 0.00000 -0.00216 -0.00215 1.85147 A18 1.92088 0.00006 0.00000 0.00314 0.00311 1.92399 A19 1.92053 -0.00039 0.00000 -0.00763 -0.00762 1.91291 A20 1.88643 -0.00004 0.00000 -0.00229 -0.00229 1.88414 A21 1.93059 -0.00013 0.00000 -0.00031 -0.00031 1.93028 A22 1.90440 -0.00035 0.00000 -0.00350 -0.00350 1.90090 A23 1.88404 0.00005 0.00000 -0.00047 -0.00047 1.88357 A24 1.88240 0.00056 0.00000 0.00510 0.00510 1.88749 A25 1.95383 0.00008 0.00000 0.00116 0.00116 1.95499 A26 1.90817 -0.00022 0.00000 -0.00218 -0.00219 1.90597 A27 2.14462 -0.00053 0.00000 -0.00218 -0.00218 2.14244 A28 2.10579 0.00048 0.00000 0.00187 0.00187 2.10766 A29 2.03274 0.00005 0.00000 0.00032 0.00032 2.03306 A30 1.90829 0.00090 0.00000 0.00636 0.00636 1.91465 A31 1.93107 0.00005 0.00000 -0.00004 -0.00004 1.93103 A32 1.92384 -0.00027 0.00000 -0.00207 -0.00207 1.92176 A33 1.90398 -0.00040 0.00000 -0.00174 -0.00175 1.90224 A34 1.89968 -0.00024 0.00000 -0.00081 -0.00081 1.89887 A35 1.89658 -0.00005 0.00000 -0.00177 -0.00178 1.89480 A36 1.98693 -0.00043 0.00000 -0.00107 -0.00107 1.98585 A37 2.11995 -0.00018 0.00000 -0.00097 -0.00098 2.11897 A38 2.17619 0.00061 0.00000 0.00216 0.00215 2.17834 A39 2.07575 -0.00013 0.00000 -0.00056 -0.00056 2.07519 A40 2.04703 0.00015 0.00000 0.00056 0.00056 2.04759 A41 2.16037 -0.00001 0.00000 0.00001 0.00001 2.16038 A42 2.12932 0.00003 0.00000 0.00029 0.00029 2.12961 A43 2.05269 0.00067 0.00000 0.00411 0.00411 2.05680 A44 2.10116 -0.00069 0.00000 -0.00438 -0.00438 2.09678 A45 1.99879 0.00024 0.00000 0.00106 0.00106 1.99985 A46 2.07013 0.00123 0.00000 0.00487 0.00487 2.07500 A47 2.21421 -0.00147 0.00000 -0.00590 -0.00590 2.20831 A48 2.04595 -0.00031 0.00000 -0.00145 -0.00145 2.04450 A49 2.11451 -0.00010 0.00000 -0.00085 -0.00085 2.11366 A50 2.12272 0.00041 0.00000 0.00230 0.00230 2.12502 A51 2.06925 -0.00045 0.00000 -0.00195 -0.00195 2.06729 A52 2.12456 -0.00016 0.00000 -0.00139 -0.00139 2.12317 A53 2.08938 0.00060 0.00000 0.00334 0.00334 2.09272 A54 1.92873 -0.00125 0.00000 -0.00519 -0.00519 1.92354 A55 2.13825 0.00038 0.00000 0.00103 0.00104 2.13929 A56 2.21620 0.00088 0.00000 0.00415 0.00415 2.22036 A57 1.92532 -0.00002 0.00000 -0.00108 -0.00108 1.92424 A58 2.10990 -0.00021 0.00000 -0.00086 -0.00086 2.10904 A59 2.24795 0.00024 0.00000 0.00194 0.00194 2.24989 A60 2.06898 -0.00023 0.00000 -0.00092 -0.00092 2.06806 A61 2.08548 -0.00047 0.00000 -0.00187 -0.00187 2.08361 A62 2.12873 0.00070 0.00000 0.00279 0.00279 2.13152 A63 2.12856 -0.00126 0.00000 -0.00506 -0.00506 2.12350 A64 2.07894 0.00117 0.00000 0.00465 0.00465 2.08359 A65 2.07568 0.00009 0.00000 0.00041 0.00041 2.07610 A66 2.00780 -0.00194 0.00000 -0.00805 -0.00805 1.99975 A67 2.12206 0.00081 0.00000 0.00301 0.00301 2.12507 A68 2.15331 0.00113 0.00000 0.00504 0.00504 2.15835 A69 2.10828 -0.00014 0.00000 -0.00050 -0.00050 2.10778 A70 2.09741 0.00028 0.00000 0.00156 0.00155 2.09897 A71 2.07744 -0.00014 0.00000 -0.00104 -0.00104 2.07641 A72 2.10612 0.00041 0.00000 0.00189 0.00189 2.10801 A73 2.06858 0.00063 0.00000 0.00424 0.00424 2.07282 A74 2.10849 -0.00104 0.00000 -0.00614 -0.00614 2.10235 A75 2.09250 -0.00053 0.00000 -0.00222 -0.00222 2.09027 A76 2.10309 -0.00038 0.00000 -0.00293 -0.00293 2.10016 A77 2.08759 0.00091 0.00000 0.00515 0.00515 2.09274 A78 2.09426 -0.00099 0.00000 -0.00439 -0.00439 2.08987 A79 2.10183 0.00004 0.00000 -0.00061 -0.00061 2.10122 A80 2.08710 0.00094 0.00000 0.00500 0.00500 2.09210 A81 2.08952 0.00117 0.00000 0.00481 0.00481 2.09433 A82 2.09483 -0.00033 0.00000 -0.00137 -0.00137 2.09346 A83 2.09883 -0.00084 0.00000 -0.00343 -0.00343 2.09540 A84 3.14036 0.00005 0.00000 0.00311 0.00311 3.14348 A85 3.14118 0.00000 0.00000 0.00013 0.00013 3.14131 D1 0.00518 -0.00005 0.00000 -0.00160 -0.00160 0.00358 D2 -3.12066 -0.00017 0.00000 -0.00996 -0.00994 -3.13061 D3 -0.00464 0.00006 0.00000 0.00292 0.00293 -0.00172 D4 3.13153 0.00005 0.00000 0.00218 0.00218 3.13371 D5 -2.86146 -0.00042 0.00000 -0.02697 -0.02698 -2.88844 D6 -0.78783 -0.00051 0.00000 -0.02457 -0.02456 -0.81239 D7 1.34193 -0.00039 0.00000 -0.02611 -0.02611 1.31582 D8 3.02397 -0.00007 0.00000 -0.00009 -0.00010 3.02387 D9 0.01760 -0.00008 0.00000 -0.00540 -0.00542 0.01218 D10 -1.02320 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0.00024 0.00025 -0.00777 D29 3.13950 0.00001 0.00000 0.00080 0.00080 3.14029 D30 -0.88025 -0.00021 0.00000 -0.05334 -0.05335 -0.93360 D31 1.26625 0.00017 0.00000 -0.04333 -0.04333 1.22292 D32 -2.96697 0.00016 0.00000 -0.04492 -0.04492 -3.01189 D33 -2.93934 -0.00045 0.00000 -0.05802 -0.05802 -2.99736 D34 -0.79284 -0.00007 0.00000 -0.04801 -0.04800 -0.84085 D35 1.25712 -0.00008 0.00000 -0.04959 -0.04959 1.20753 D36 1.21219 -0.00050 0.00000 -0.05595 -0.05595 1.15624 D37 -2.92450 -0.00012 0.00000 -0.04594 -0.04593 -2.97043 D38 -0.87453 -0.00013 0.00000 -0.04752 -0.04753 -0.92206 D39 1.30163 -0.00039 0.00000 -0.01736 -0.01736 1.28428 D40 -0.77978 -0.00022 0.00000 -0.01604 -0.01604 -0.79581 D41 -2.87961 -0.00037 0.00000 -0.01738 -0.01738 -2.89699 D42 -2.93687 0.00013 0.00000 -0.01036 -0.01036 -2.94722 D43 1.26491 0.00030 0.00000 -0.00904 -0.00904 1.25587 D44 -0.83492 0.00015 0.00000 -0.01038 -0.01038 -0.84531 D45 -0.82251 -0.00004 0.00000 -0.01334 -0.01334 -0.83584 D46 -2.90391 0.00013 0.00000 -0.01202 -0.01202 -2.91593 D47 1.27944 -0.00002 0.00000 -0.01336 -0.01336 1.26607 D48 -2.99529 -0.00006 0.00000 -0.03813 -0.03813 -3.03342 D49 0.15525 -0.00007 0.00000 -0.03857 -0.03857 0.11668 D50 1.22993 -0.00042 0.00000 -0.04154 -0.04154 1.18839 D51 -1.90272 -0.00042 0.00000 -0.04197 -0.04198 -1.94470 D52 -0.89020 -0.00006 0.00000 -0.03861 -0.03861 -0.92881 D53 2.26034 -0.00007 0.00000 -0.03905 -0.03905 2.22129 D54 1.12913 0.00021 0.00000 0.00886 0.00887 1.13800 D55 -0.96825 0.00011 0.00000 0.00697 0.00697 -0.96127 D56 -3.06646 0.00031 0.00000 0.01056 0.01056 -3.05589 D57 -1.03077 -0.00020 0.00000 -0.00184 -0.00184 -1.03261 D58 -3.12815 -0.00031 0.00000 -0.00373 -0.00373 -3.13188 D59 1.05683 -0.00010 0.00000 -0.00014 -0.00015 1.05668 D60 -3.10784 0.00005 0.00000 0.00377 0.00377 -3.10407 D61 1.07797 -0.00006 0.00000 0.00188 0.00187 1.07984 D62 -1.02024 0.00015 0.00000 0.00546 0.00546 -1.01478 D63 1.88599 -0.00009 0.00000 0.00269 0.00268 1.88867 D64 -1.23808 -0.00021 0.00000 -0.00658 -0.00658 -1.24467 D65 -2.24182 0.00039 0.00000 0.01294 0.01295 -2.22887 D66 0.91729 0.00027 0.00000 0.00368 0.00369 0.92097 D67 -0.14401 -0.00007 0.00000 0.00411 0.00411 -0.13990 D68 3.01510 -0.00019 0.00000 -0.00515 -0.00516 3.00994 D69 0.01360 -0.00007 0.00000 -0.00291 -0.00291 0.01069 D70 -3.13686 -0.00003 0.00000 -0.00124 -0.00124 -3.13810 D71 -3.13659 -0.00006 0.00000 -0.00248 -0.00248 -3.13907 D72 -0.00387 -0.00002 0.00000 -0.00081 -0.00081 -0.00468 D73 3.13378 0.00003 0.00000 0.00139 0.00139 3.13518 D74 -0.00197 -0.00005 0.00000 -0.00217 -0.00217 -0.00414 D75 0.00058 0.00002 0.00000 0.00099 0.00099 0.00158 D76 -3.13517 -0.00005 0.00000 -0.00257 -0.00257 -3.13774 D77 3.13704 0.00005 0.00000 0.00229 0.00229 3.13933 D78 -0.00075 0.00001 0.00000 0.00066 0.00067 -0.00008 D79 0.00419 0.00002 0.00000 0.00065 0.00065 0.00483 D80 -3.13361 -0.00002 0.00000 -0.00098 -0.00097 -3.13458 D81 0.00212 -0.00003 0.00000 -0.00104 -0.00104 0.00108 D82 -3.14101 -0.00001 0.00000 -0.00051 -0.00050 -3.14152 D83 3.13772 0.00006 0.00000 0.00264 0.00264 3.14035 D84 -0.00542 0.00007 0.00000 0.00318 0.00317 -0.00225 D85 0.00346 -0.00006 0.00000 -0.00376 -0.00376 -0.00030 D86 -3.13216 -0.00005 0.00000 -0.00293 -0.00293 -3.13508 D87 3.13284 0.00001 0.00000 0.00032 0.00031 3.13316 D88 -0.00278 0.00002 0.00000 0.00115 0.00115 -0.00163 D89 -3.01237 -0.00001 0.00000 -0.00114 -0.00114 -3.01351 D90 0.13206 -0.00001 0.00000 -0.00147 -0.00147 0.13058 D91 0.14189 -0.00007 0.00000 -0.00535 -0.00535 0.13654 D92 -2.99688 -0.00008 0.00000 -0.00568 -0.00568 -3.00256 D93 3.14044 0.00003 0.00000 0.00117 0.00117 -3.14157 D94 -0.00120 -0.00002 0.00000 -0.00067 -0.00067 -0.00187 D95 -0.00497 0.00007 0.00000 0.00280 0.00280 -0.00217 D96 3.13657 0.00002 0.00000 0.00096 0.00096 3.13753 D97 3.13973 -0.00002 0.00000 -0.00099 -0.00099 3.13874 D98 -0.00181 0.00002 0.00000 0.00087 0.00087 -0.00094 D99 -0.00035 -0.00004 0.00000 -0.00151 -0.00151 -0.00186 D100 3.14130 0.00001 0.00000 0.00035 0.00034 -3.14155 D101 -3.13303 -0.00002 0.00000 -0.00092 -0.00092 -3.13396 D102 0.01935 -0.00006 0.00000 -0.00292 -0.00292 0.01643 D103 0.00573 -0.00001 0.00000 -0.00059 -0.00059 0.00515 D104 -3.12507 -0.00006 0.00000 -0.00258 -0.00258 -3.12765 D105 3.13400 0.00002 0.00000 0.00128 0.00128 3.13528 D106 -0.00453 0.00003 0.00000 0.00144 0.00144 -0.00309 D107 -0.00485 0.00002 0.00000 0.00097 0.00097 -0.00388 D108 3.13981 0.00003 0.00000 0.00113 0.00113 3.14094 D109 -0.00277 -0.00000 0.00000 -0.00019 -0.00019 -0.00296 D110 -3.13949 -0.00002 0.00000 -0.00075 -0.00075 -3.14024 D111 3.12816 0.00004 0.00000 0.00180 0.00180 3.12996 D112 -0.00856 0.00003 0.00000 0.00124 0.00124 -0.00732 D113 0.00101 -0.00001 0.00000 -0.00057 -0.00057 0.00045 D114 -3.13920 0.00000 0.00000 0.00006 0.00006 -3.13914 D115 3.13947 -0.00002 0.00000 -0.00071 -0.00071 3.13876 D116 -0.00074 -0.00000 0.00000 -0.00009 -0.00009 -0.00083 D117 -0.00115 0.00001 0.00000 0.00060 0.00060 -0.00056 D118 -3.14076 -0.00000 0.00000 -0.00011 -0.00011 -3.14087 D119 3.13561 0.00002 0.00000 0.00113 0.00113 3.13674 D120 -0.00400 0.00001 0.00000 0.00042 0.00043 -0.00357 D121 0.00202 -0.00000 0.00000 -0.00022 -0.00022 0.00181 D122 -3.14156 0.00001 0.00000 0.00049 0.00049 -3.14107 D123 -3.14093 -0.00002 0.00000 -0.00085 -0.00085 3.14140 D124 -0.00133 -0.00000 0.00000 -0.00014 -0.00014 -0.00147 Item Value Threshold Converged? Maximum Force 0.003645 0.000002 NO RMS Force 0.000616 0.000001 NO Maximum Displacement 0.261041 0.000006 NO RMS Displacement 0.059285 0.000004 NO Predicted change in Energy=-2.424204D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757698 -1.626684 2.617972 2 9 0 -3.579536 -0.900968 1.740465 3 9 0 -6.908921 -0.961371 -1.539004 4 8 0 -0.772335 0.287235 -1.210179 5 7 0 -2.150678 1.995349 0.798292 6 7 0 1.548852 -1.055611 0.253883 7 7 0 -1.914885 2.734968 -0.307182 8 7 0 -3.747493 3.481595 0.761113 9 7 0 8.604937 0.879544 -1.757695 10 6 0 -1.497360 -0.193897 -0.105517 11 6 0 -0.877633 -1.559971 0.306054 12 6 0 -1.360424 0.814747 1.055361 13 6 0 -2.962372 -0.398431 -0.483246 14 6 0 -0.812221 -2.515787 -0.882231 15 6 0 0.484919 -1.390095 0.911105 16 6 0 -3.936317 -0.746870 0.444510 17 6 0 -3.385431 -0.250003 -1.801949 18 6 0 2.651435 -0.960834 1.071662 19 6 0 -5.265078 -0.940857 0.126010 20 6 0 -4.708731 -0.436977 -2.175538 21 6 0 -3.251851 2.445621 1.413363 22 6 0 2.408224 -1.237384 2.389342 23 6 0 -5.626391 -0.779642 -1.199846 24 6 0 3.938934 -0.576895 0.483494 25 6 0 -2.899213 3.614384 -0.283840 26 6 0 5.124055 -0.608752 1.225816 27 6 0 3.987591 -0.164728 -0.853017 28 6 0 6.324978 -0.234621 0.655757 29 6 0 5.183571 0.210350 -1.434118 30 6 0 6.360735 0.178297 -0.680807 31 6 0 7.599299 0.564765 -1.273855 32 1 0 -1.536436 -1.972293 1.071533 33 1 0 -0.313220 1.101295 1.133725 34 1 0 -1.686932 0.393727 2.000555 35 1 0 -0.126681 -2.124855 -1.629617 36 1 0 -1.796155 -2.636211 -1.332502 37 1 0 -0.457716 -3.492375 -0.557855 38 1 0 -1.003662 1.224972 -1.313643 39 1 0 -2.645851 0.016950 -2.541819 40 1 0 -5.986971 -1.204786 0.883236 41 1 0 -5.030178 -0.320411 -3.199727 42 1 0 -3.640817 1.993766 2.310556 43 1 0 3.093118 -1.227888 3.219785 44 1 0 -2.999282 4.373594 -1.041446 45 1 0 5.112945 -0.935858 2.255811 46 1 0 3.071253 -0.141873 -1.423274 47 1 0 7.236285 -0.263127 1.235251 48 1 0 5.213538 0.529710 -2.465961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.484226 0.000000 3 F 8.746436 4.673689 0.000000 4 O 4.545198 4.242465 6.270952 0.000000 5 N 4.988888 3.364221 6.070093 2.975137 0.000000 6 N 2.557531 5.341742 8.646227 3.055261 4.826102 7 N 5.892642 4.492656 6.334091 2.848196 1.350818 8 N 7.059687 4.493796 5.918202 4.789728 2.181771 9 N 9.327744 12.801122 15.624231 9.411898 11.111316 10 C 3.815174 2.871073 5.650566 1.406210 2.456929 11 C 2.832617 3.129233 6.335535 2.392117 3.808313 12 C 3.590094 2.887474 6.377394 2.399331 1.443748 13 C 4.996506 2.361848 4.123927 2.407246 2.833968 14 C 3.937839 4.140557 6.325924 2.822424 4.996597 15 C 1.744643 4.176946 7.801007 2.982275 4.291891 16 C 5.247074 1.352973 3.580044 3.717278 3.291419 17 C 6.212605 3.606956 3.604188 2.732597 3.650682 18 C 2.533905 6.267048 9.910398 4.299613 5.645710 19 C 6.553934 2.334331 2.339854 4.845446 4.332754 20 C 7.367156 4.101883 2.349681 4.117234 4.615573 21 C 5.840482 3.378466 5.805017 4.205901 1.339268 22 C 1.711159 6.032205 10.115201 5.039540 5.810817 23 C 7.486642 3.584657 1.339006 4.969929 4.875830 24 C 3.972193 7.629705 11.041480 5.080482 6.618074 25 C 7.018711 4.994904 6.212144 4.056062 2.086287 26 C 4.694610 8.723690 12.351562 6.442381 7.738596 27 C 4.961582 8.033033 10.947109 4.794656 6.713501 28 C 6.064878 9.985991 13.434331 7.357031 8.765263 29 C 6.275546 9.386429 12.149580 5.960610 7.871536 30 C 6.747883 10.287680 13.346127 7.153515 8.827998 31 C 8.170452 11.670513 14.590677 8.376475 10.069877 32 H 2.788184 2.401971 6.058091 3.300837 4.024194 33 H 3.285076 3.878919 7.409544 2.523363 2.070772 34 H 3.231018 2.307777 6.452437 3.340156 2.055649 35 H 4.367186 4.977707 6.881910 2.531991 5.193014 36 H 4.811190 3.954066 5.384061 3.099953 5.110511 37 H 3.878649 4.662985 6.999049 3.848372 5.900880 38 H 5.166423 4.525740 6.301029 0.971374 2.523767 39 H 6.396024 4.477979 4.487374 2.314386 3.913516 40 H 6.976952 2.573497 2.603169 5.813858 4.996521 41 H 8.309721 5.181399 2.588147 4.738856 5.444118 42 H 5.705181 2.950973 5.850850 4.851392 2.123077 43 H 2.444464 6.842484 11.079616 6.071400 6.614400 44 H 7.969289 5.991388 6.632850 4.656833 3.124230 45 H 4.424542 8.707814 12.606607 6.938700 7.967217 46 H 4.887624 7.403949 10.014432 3.873333 6.063962 47 H 6.763380 10.846386 14.431594 8.391723 9.664715 48 H 7.095838 9.851853 12.248942 6.120984 8.187497 6 7 8 9 10 6 N 0.000000 7 N 5.165342 0.000000 8 N 6.992480 2.248813 0.000000 9 N 7.588123 10.780224 12.872357 0.000000 10 C 3.186083 2.965341 4.395838 10.292636 0.000000 11 C 2.478897 4.460769 5.818983 10.006469 1.555510 12 C 3.550280 2.418926 3.591206 10.354994 1.543941 13 C 4.618050 3.308537 4.149632 11.707266 1.526687 14 C 2.999590 5.396016 6.876409 10.048760 2.542415 15 C 1.294516 4.925386 6.455166 8.843554 2.528604 16 C 5.497157 4.095659 4.244503 12.836588 2.560629 17 C 5.405793 3.647860 4.541497 12.043535 2.538866 18 C 1.376021 6.034189 7.796018 6.843714 4.380233 19 C 6.816095 4.992308 4.718528 14.115222 3.848019 20 C 6.741079 4.621424 4.990300 13.385125 3.828444 21 C 6.053905 2.198062 1.320732 12.373020 3.514583 22 C 2.309057 6.460658 7.925449 7.751035 4.750450 23 C 7.326226 5.188893 5.053094 14.338576 4.311560 24 C 2.448343 6.772060 8.696526 5.377334 5.481506 25 C 6.471729 1.320159 1.352457 11.916252 4.062019 26 C 3.731812 7.942118 9.780146 4.820051 6.766660 27 C 2.822472 6.598894 8.702448 4.819629 5.535729 28 C 4.862809 8.811417 10.736668 3.502046 7.859400 29 C 4.202759 7.617858 9.761351 3.501181 6.823740 30 C 5.054740 8.669605 10.731597 2.586093 7.887911 31 C 6.447288 9.806322 11.891118 1.159523 9.202706 32 H 3.320822 4.919592 5.893219 10.908022 2.132995 33 H 2.982227 2.703781 4.195103 9.377793 2.148355 34 H 3.952434 3.295304 3.913701 10.967361 2.194717 35 H 2.738296 5.344567 7.089299 9.234932 2.816068 36 H 4.025417 5.469455 6.754146 10.987449 2.749484 37 H 3.259303 6.400468 7.822952 10.133359 3.487897 38 H 3.764774 2.030611 4.114070 9.625054 1.927821 39 H 5.153821 3.593819 4.911898 11.311018 2.701676 40 H 7.563528 5.789701 5.195415 14.974736 4.707031 41 H 7.466697 5.235189 5.638154 13.763564 4.697972 42 H 6.360916 3.221921 2.150765 12.951858 3.900985 43 H 3.348285 7.295466 8.661308 7.719891 5.761880 44 H 7.199976 2.097655 2.145857 12.139987 4.898338 45 H 4.089598 8.332724 10.012760 5.621203 7.058506 46 H 2.442432 5.863740 8.024734 5.637090 4.755146 47 H 5.825634 9.752517 11.614264 3.483766 8.836233 48 H 4.831223 7.767747 9.971344 3.482185 7.150625 11 12 13 14 15 11 C 0.000000 12 C 2.536501 0.000000 13 C 2.513625 2.530880 0.000000 14 C 1.526396 3.891947 3.043935 0.000000 15 C 1.500497 2.878789 3.848561 2.483105 0.000000 16 C 3.167942 3.073599 1.389500 3.827439 4.492079 17 C 3.528278 3.660406 1.392834 3.549798 4.862106 18 C 3.660525 4.387250 5.852253 4.269952 2.214461 19 C 4.434568 4.380886 2.442923 4.829585 5.820708 20 C 4.700716 4.818370 2.432100 4.601835 6.116355 21 C 4.786211 2.522977 3.430679 5.986412 5.378516 22 C 3.903973 4.493713 6.148081 4.765372 2.430557 23 C 5.042554 5.081979 2.784930 5.127505 6.494372 24 C 4.919069 5.508801 6.970972 5.310177 3.574124 25 C 5.586477 3.464001 4.018263 6.503277 6.158333 26 C 6.145815 6.641075 8.267735 6.581795 4.714990 27 C 5.192355 5.762165 6.963716 5.344767 4.108815 28 C 7.331879 7.766998 9.358367 7.649101 5.958743 29 C 6.549841 7.027565 8.223816 6.609533 5.489883 30 C 7.509290 7.939499 9.343017 7.664852 6.286434 31 C 8.880822 9.260906 10.634929 8.966429 7.694799 32 H 1.090866 2.792639 2.632047 2.153386 2.109637 33 H 2.843579 1.088524 3.446995 4.170895 2.625569 34 H 2.709840 1.085015 2.902332 4.188180 3.014276 35 H 2.151708 4.168032 3.512243 1.086913 2.714626 36 H 2.164911 4.219107 2.662509 1.088748 3.433638 37 H 2.157975 4.687073 3.981377 1.088401 2.732396 38 H 3.224161 2.430585 2.676105 3.770417 3.742185 39 H 3.704546 3.902372 2.123782 3.539942 4.868694 40 H 5.154089 5.051048 3.415506 5.622600 6.474602 41 H 5.574104 5.732491 3.414846 5.289765 6.961282 42 H 4.927703 2.857584 3.740083 6.207327 5.516400 43 H 4.936291 5.356409 7.146285 5.808347 3.486978 44 H 6.443939 4.443855 4.804703 7.229949 7.012291 45 H 6.330725 6.812503 8.544121 6.888474 4.840784 46 H 4.538202 5.167060 6.111800 4.583619 3.700879 47 H 8.269273 8.665886 10.343314 8.621871 6.852451 48 H 7.010934 7.463104 8.463929 6.934913 6.119645 16 17 18 19 20 16 C 0.000000 17 C 2.365784 0.000000 18 C 6.620995 6.723591 0.000000 19 C 1.380101 2.779816 7.972818 0.000000 20 C 2.749056 1.387679 8.061686 2.420855 0.000000 21 C 3.405755 4.197912 6.824184 4.144707 4.828258 22 C 6.654035 7.218606 1.368179 8.005633 8.492929 23 C 2.358248 2.380115 8.585743 1.383631 1.382567 24 C 7.877182 7.679611 1.466630 9.218139 9.048323 25 C 4.541654 4.180257 7.319816 5.149322 4.823526 26 C 9.095046 9.039215 2.502314 10.452461 10.405883 27 C 8.050515 7.434325 2.474568 9.336635 8.800523 28 C 10.276245 10.016616 3.767662 11.623631 11.392977 29 C 9.360442 8.589238 3.749975 10.627019 9.941146 30 C 10.399594 9.819783 4.257660 11.707390 11.186861 31 C 11.736423 11.027558 5.684211 13.027614 12.381605 32 H 2.766631 3.826482 4.308285 3.982542 4.792090 33 H 4.125235 4.458998 3.611843 5.450391 5.712969 34 H 2.963439 4.214063 4.638869 4.254194 5.221216 35 H 4.551283 3.763538 4.045959 5.557625 4.913466 36 H 3.362689 2.905196 5.326157 4.127336 3.745723 37 H 4.543479 4.542275 4.327915 5.485311 5.479370 38 H 3.947117 2.843733 4.881307 4.992302 4.151202 39 H 3.341690 1.079653 6.486489 3.859412 2.143756 40 H 2.146473 3.858735 8.643904 1.078971 3.402870 41 H 3.828689 2.159614 8.812609 3.391262 1.079758 42 H 3.328743 4.691739 7.060945 4.002808 5.212867 43 H 7.572746 8.255039 2.209261 8.917021 9.518608 44 H 5.413433 4.701609 8.053071 5.894080 5.229720 45 H 9.230691 9.442362 2.731641 10.594311 10.786615 46 H 7.277409 6.468682 2.659256 8.516634 7.821838 47 H 11.210991 11.047425 4.640518 12.568763 12.423652 48 H 9.686090 8.659741 4.615285 10.894139 9.973477 21 22 23 24 25 21 C 0.000000 22 C 6.823014 0.000000 23 C 4.782219 8.811744 0.000000 24 C 7.855422 2.532108 9.714431 0.000000 25 C 2.090661 7.671666 5.252050 8.057039 0.000000 26 C 8.917409 3.020713 11.022029 1.398774 9.191669 27 C 8.022464 3.762696 9.639868 1.399468 7.876149 28 C 9.973632 4.399069 12.106838 2.416616 10.039094 29 C 9.179375 4.941389 10.857727 2.417873 8.845450 30 C 10.095946 5.201183 12.036537 2.791242 9.884883 31 C 11.336059 6.604091 13.294051 4.217812 10.977207 32 H 4.751575 4.223394 4.827972 5.680898 5.908059 33 H 3.243603 3.801612 6.100267 4.617352 3.874592 34 H 2.646514 4.425153 5.209482 5.907110 4.130463 35 H 6.317885 4.833775 5.678126 4.836387 6.514363 36 H 5.956831 5.786678 4.258539 6.358448 6.433224 37 H 6.852204 4.688771 5.872502 5.377264 7.519444 38 H 3.739105 5.605021 5.039945 5.559288 3.219146 39 H 4.680721 7.171707 3.364383 7.270802 4.254902 40 H 4.592100 8.529286 2.156385 9.953775 5.841294 41 H 5.665155 9.349243 2.136793 9.699322 5.340975 42 H 1.077229 6.858384 4.894611 8.209694 3.147582 43 H 7.550925 1.076478 9.785903 2.937088 8.463512 44 H 3.131607 8.514370 5.786418 8.658615 1.077209 45 H 9.061674 2.724749 11.282699 2.155983 9.557678 46 H 7.397519 4.021913 8.723857 2.139597 7.145226 47 H 10.833746 5.058782 13.101333 3.396486 10.957694 48 H 9.506981 5.879317 10.991883 3.398304 8.949502 26 27 28 29 30 26 C 0.000000 27 C 2.410447 0.000000 28 C 1.380999 2.782923 0.000000 29 C 2.783831 1.381567 2.422475 0.000000 30 C 2.405002 2.403983 1.399351 1.397934 0.000000 31 C 3.708413 3.708598 2.446695 2.446843 1.426571 32 H 6.800382 6.122586 8.061899 7.496713 8.370247 33 H 5.700589 4.903768 6.788138 6.132072 6.977545 34 H 6.927823 6.376124 8.148252 7.683385 8.485343 35 H 6.166222 4.623034 7.100692 5.804324 6.949195 36 H 7.651463 6.307920 8.699058 7.538555 8.653381 37 H 6.530922 5.560676 7.621729 6.804567 7.744690 38 H 6.881883 5.201543 7.727737 6.271030 7.465276 39 H 8.657830 6.847453 9.526991 7.909756 9.198259 40 H 11.132274 10.177828 12.352209 11.495814 12.522978 41 H 11.080479 9.319412 11.992151 10.378812 11.676752 42 H 9.207211 8.535801 10.345102 9.750536 10.596000 43 H 2.912722 4.303267 4.243317 5.300691 5.279138 44 H 9.795553 8.333563 10.538405 9.189443 10.263551 45 H 1.080746 3.394978 2.126249 3.864499 3.379652 46 H 3.383733 1.079533 3.862344 2.141510 3.387396 47 H 2.140341 3.863232 1.080327 3.400492 2.152376 48 H 3.864365 2.141676 3.400680 1.080550 2.150889 31 32 33 34 35 31 C 0.000000 32 H 9.767250 0.000000 33 H 8.288080 3.308636 0.000000 34 H 9.848102 2.546327 1.771759 0.000000 35 H 8.188492 3.050721 4.251929 4.685701 0.000000 36 H 9.925938 2.507514 4.717024 4.505743 1.771131 37 H 9.049229 2.475721 4.897360 4.812300 1.768720 38 H 8.628349 4.024353 2.545901 3.484499 3.477108 39 H 10.337840 4.271324 4.486267 4.657752 3.430111 40 H 13.869791 4.520153 6.129617 4.721651 6.442357 41 H 12.806100 5.760087 6.561230 6.223361 5.455781 42 H 11.884034 4.657598 3.640650 2.544384 6.696055 43 H 6.611511 5.157702 4.623839 5.192786 5.889682 44 H 11.264596 6.846524 4.759646 5.178357 7.129350 45 H 4.570818 6.833079 5.903587 6.933345 6.630531 46 H 4.585288 5.550252 4.420223 5.886407 3.768498 47 H 2.666983 8.939166 7.672483 8.980030 8.117067 48 H 2.667246 8.020974 6.620385 8.220993 6.021970 36 37 38 39 40 36 H 0.000000 37 H 1.767630 0.000000 38 H 3.941717 4.808600 0.000000 39 H 3.037054 4.586874 2.380024 0.000000 40 H 4.951910 6.154874 5.963503 4.938292 0.000000 41 H 4.394128 6.160215 4.707265 2.496331 4.285808 42 H 6.173437 6.961153 4.547576 5.333226 4.215734 43 H 6.827274 5.657463 6.584231 8.226875 9.375927 44 H 7.118258 8.280513 3.737701 4.621296 6.614303 45 H 7.968867 6.744239 7.404260 9.171914 11.187690 46 H 5.470066 4.942513 4.299444 5.827662 9.407507 47 H 9.685549 8.534690 8.752601 10.583067 13.261416 48 H 7.774547 7.209796 6.361194 7.876462 11.818502 41 42 43 44 45 41 H 0.000000 42 H 6.135874 0.000000 43 H 10.393343 7.520082 0.000000 44 H 5.551252 4.160657 9.308707 0.000000 45 H 11.533629 9.231144 2.257039 10.240625 0.000000 46 H 8.295833 7.972096 4.768427 7.575396 4.281890 47 H 13.043712 11.160698 4.694143 11.465137 2.450038 48 H 10.305087 10.166521 6.317676 9.179057 4.945011 46 47 48 46 H 0.000000 47 H 4.942666 0.000000 48 H 2.475400 4.291744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2854837 0.0627076 0.0605792 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.6683460619 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.6285522545 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.chk" B after Tr= 0.007715 -0.005200 -0.009165 Rot= 1.000000 0.000669 0.000139 -0.000411 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= 40892592. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1279. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1453 486. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3661 237. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55936723 A.U. after 11 cycles NFock= 11 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 0.000079684 0.000030410 -0.000486436 2 9 0.000024303 0.000265162 -0.000622753 3 9 -0.000833269 -0.000139543 -0.000213651 4 8 0.000786643 -0.000634760 0.000236813 5 7 -0.000190741 0.001075945 -0.000542551 6 7 0.000814477 0.000319682 -0.000557981 7 7 0.000542105 -0.000671622 -0.000616339 8 7 -0.001261821 0.001219275 0.000326230 9 7 0.000169948 0.000024436 -0.000004947 10 6 -0.000428977 -0.000701562 0.000467733 11 6 -0.000200296 0.000571924 -0.000204330 12 6 0.000637453 -0.000592708 -0.000497699 13 6 -0.000111917 0.000300146 -0.000316543 14 6 0.000132609 0.000271057 0.000207456 15 6 -0.000446220 0.000202878 0.000801327 16 6 0.000414826 -0.000129513 0.000999963 17 6 0.000258888 0.000428281 0.000497659 18 6 -0.000214048 -0.000255399 -0.000458493 19 6 -0.000510045 -0.000066233 -0.000274333 20 6 -0.000605998 -0.000032235 -0.000086279 21 6 0.000575260 -0.000349979 -0.001339199 22 6 -0.000243905 0.000029580 0.000258491 23 6 0.001361916 0.000254847 0.000406180 24 6 -0.000359218 0.000063181 -0.000288684 25 6 -0.000019814 -0.001323766 0.001744587 26 6 -0.000098444 -0.000023679 0.000058555 27 6 -0.000109885 -0.000324257 0.000835445 28 6 0.000237808 0.000122695 -0.000290786 29 6 0.000286130 0.000149673 -0.000306991 30 6 -0.000013044 -0.000104663 0.000386169 31 6 -0.000163971 0.000011280 -0.000151908 32 1 0.000058209 0.000065124 -0.000227911 33 1 -0.000013097 0.000009071 0.000102422 34 1 -0.000381214 -0.000211412 0.000242362 35 1 0.000073719 -0.000010157 -0.000294977 36 1 0.000129269 -0.000009644 0.000065288 37 1 0.000117761 -0.000006684 -0.000045192 38 1 -0.000000269 0.000155120 0.000274589 39 1 -0.000269663 -0.000275229 -0.000223184 40 1 0.000082044 -0.000024380 -0.000003164 41 1 0.000128904 0.000008190 0.000053141 42 1 -0.000118220 0.000395003 0.000023053 43 1 -0.000160181 0.000019187 0.000025219 44 1 -0.000026611 -0.000118068 0.000151983 45 1 0.000028927 0.000043251 -0.000075174 46 1 -0.000071154 0.000018689 -0.000121205 47 1 -0.000061887 -0.000007707 -0.000027615 48 1 -0.000026978 -0.000040887 0.000113660 ------------------------------------------------------------------- Cartesian Forces: Max 0.001744587 RMS 0.000437948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001499294 RMS 0.000321969 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= -1.64D-04 DEPred=-2.42D-04 R= 6.76D-01 TightC=F SS= 1.41D+00 RLast= 1.95D-01 DXNew= 5.0454D-01 5.8417D-01 Trust test= 6.76D-01 RLast= 1.95D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00230 0.00272 0.00415 0.00439 0.00781 Eigenvalues --- 0.01134 0.01205 0.01295 0.01456 0.01647 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 0.02293 Eigenvalues --- 0.02313 0.02317 0.02328 0.02335 0.02411 Eigenvalues --- 0.02516 0.02567 0.02593 0.03891 0.04449 Eigenvalues --- 0.04808 0.04952 0.05451 0.05665 0.05757 Eigenvalues --- 0.05824 0.06412 0.07009 0.09206 0.12614 Eigenvalues --- 0.14862 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16045 0.16752 Eigenvalues --- 0.16822 0.17430 0.18129 0.21595 0.22011 Eigenvalues --- 0.22380 0.22510 0.23277 0.23635 0.23800 Eigenvalues --- 0.23869 0.24145 0.24553 0.24634 0.24773 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26633 0.28015 0.29677 0.29766 Eigenvalues --- 0.30041 0.30225 0.32672 0.33338 0.34556 Eigenvalues --- 0.34936 0.34948 0.34974 0.35182 0.35441 Eigenvalues --- 0.35816 0.35927 0.35938 0.35994 0.36014 Eigenvalues --- 0.36052 0.36145 0.36216 0.36329 0.36421 Eigenvalues --- 0.36495 0.39070 0.41294 0.42128 0.42886 Eigenvalues --- 0.43395 0.43694 0.44934 0.45985 0.46241 Eigenvalues --- 0.47309 0.47390 0.47747 0.47979 0.48060 Eigenvalues --- 0.48326 0.48815 0.48895 0.49655 0.52249 Eigenvalues --- 0.53081 0.53491 0.55667 0.56859 0.59644 Eigenvalues --- 0.61729 0.65777 1.28336 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.45513371D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.65730 0.34270 Iteration 1 RMS(Cart)= 0.03925602 RMS(Int)= 0.00020002 Iteration 2 RMS(Cart)= 0.00047263 RMS(Int)= 0.00000353 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29690 -0.00054 0.00105 -0.00311 -0.00206 3.29484 R2 3.23362 -0.00038 0.00115 -0.00287 -0.00172 3.23190 R3 2.55675 -0.00062 0.00105 -0.00269 -0.00164 2.55511 R4 2.53036 0.00087 -0.00151 0.00375 0.00224 2.53259 R5 2.65735 -0.00016 -0.00186 0.00295 0.00109 2.65844 R6 1.83563 0.00012 0.00007 0.00004 0.00012 1.83575 R7 2.55268 -0.00092 -0.00089 0.00028 -0.00060 2.55207 R8 2.72829 0.00052 -0.00060 0.00204 0.00144 2.72973 R9 2.53085 0.00012 0.00139 -0.00221 -0.00082 2.53003 R10 2.44628 0.00062 -0.00128 0.00292 0.00164 2.44792 R11 2.60030 -0.00035 -0.00103 0.00126 0.00023 2.60054 R12 2.49474 0.00030 0.00046 -0.00045 0.00001 2.49475 R13 2.49582 -0.00024 -0.00207 0.00328 0.00121 2.49703 R14 2.55577 -0.00036 -0.00100 0.00120 0.00021 2.55598 R15 2.19118 0.00015 -0.00044 0.00085 0.00041 2.19159 R16 2.93949 -0.00121 -0.00070 -0.00217 -0.00287 2.93662 R17 2.91763 -0.00072 -0.00066 -0.00080 -0.00145 2.91617 R18 2.88502 -0.00007 -0.00012 0.00002 -0.00010 2.88492 R19 2.88447 -0.00009 -0.00027 0.00024 -0.00003 2.88444 R20 2.83553 -0.00040 -0.00069 0.00027 -0.00042 2.83511 R21 2.06144 -0.00022 0.00062 -0.00154 -0.00093 2.06051 R22 2.05701 -0.00000 0.00023 -0.00040 -0.00017 2.05684 R23 2.05038 0.00041 0.00039 0.00019 0.00058 2.05096 R24 2.62577 -0.00003 -0.00026 0.00042 0.00016 2.62593 R25 2.63208 -0.00011 -0.00044 0.00059 0.00016 2.63223 R26 2.05397 0.00024 -0.00002 0.00056 0.00054 2.05451 R27 2.05743 -0.00014 0.00008 -0.00045 -0.00037 2.05706 R28 2.05678 0.00003 0.00015 -0.00018 -0.00004 2.05675 R29 2.60801 0.00016 -0.00009 0.00040 0.00031 2.60832 R30 2.62233 0.00023 -0.00016 0.00065 0.00049 2.62282 R31 2.04025 -0.00010 0.00012 -0.00042 -0.00030 2.03995 R32 2.58548 0.00028 0.00008 0.00025 0.00033 2.58582 R33 2.77153 -0.00024 -0.00015 -0.00025 -0.00040 2.77113 R34 2.61468 -0.00027 -0.00003 -0.00038 -0.00042 2.61427 R35 2.03896 -0.00005 -0.00013 0.00011 -0.00001 2.03895 R36 2.61267 -0.00019 -0.00007 -0.00018 -0.00026 2.61242 R37 2.04045 -0.00009 -0.00011 0.00000 -0.00010 2.04034 R38 2.03567 -0.00011 0.00002 -0.00026 -0.00024 2.03542 R39 2.03425 -0.00008 -0.00023 0.00022 -0.00000 2.03425 R40 2.64330 0.00009 -0.00077 0.00148 0.00071 2.64401 R41 2.64461 -0.00055 -0.00103 0.00086 -0.00017 2.64444 R42 2.03563 -0.00018 -0.00026 0.00007 -0.00019 2.03544 R43 2.60971 0.00023 0.00019 0.00004 0.00023 2.60994 R44 2.04231 -0.00008 0.00039 -0.00085 -0.00046 2.04186 R45 2.61078 0.00029 0.00035 -0.00017 0.00018 2.61097 R46 2.04002 0.00012 0.00041 -0.00045 -0.00004 2.03998 R47 2.64439 -0.00026 -0.00082 0.00100 0.00018 2.64457 R48 2.04152 -0.00007 0.00008 -0.00028 -0.00020 2.04132 R49 2.64171 -0.00005 -0.00054 0.00085 0.00031 2.64202 R50 2.04194 -0.00012 0.00001 -0.00027 -0.00027 2.04168 R51 2.69583 0.00008 0.00087 -0.00136 -0.00049 2.69534 A1 1.56004 -0.00004 -0.00102 0.00156 0.00053 1.56057 A2 1.86627 -0.00038 -0.00014 -0.00153 -0.00167 1.86459 A3 2.09198 0.00002 -0.00054 0.00089 0.00034 2.09233 A4 1.91270 0.00010 -0.00056 0.00102 0.00046 1.91316 A5 2.26948 -0.00014 0.00083 -0.00200 -0.00117 2.26830 A6 1.95479 -0.00046 0.00064 -0.00236 -0.00171 1.95308 A7 1.79273 -0.00094 -0.00177 0.00003 -0.00175 1.79098 A8 1.79590 -0.00150 -0.00225 -0.00094 -0.00319 1.79271 A9 1.87855 -0.00078 -0.00192 -0.00010 -0.00203 1.87652 A10 1.89801 0.00014 -0.00064 0.00041 -0.00023 1.89778 A11 1.92435 0.00076 0.00143 0.00363 0.00506 1.92941 A12 1.91713 0.00035 0.00050 -0.00122 -0.00072 1.91641 A13 1.90723 0.00061 0.00053 0.00276 0.00329 1.91051 A14 1.93763 -0.00107 0.00004 -0.00533 -0.00529 1.93234 A15 1.94016 0.00028 -0.00128 0.00318 0.00191 1.94207 A16 1.94878 -0.00027 -0.00157 0.00068 -0.00088 1.94790 A17 1.85147 -0.00005 0.00074 -0.00118 -0.00044 1.85103 A18 1.92399 -0.00009 -0.00107 0.00100 -0.00006 1.92393 A19 1.91291 0.00006 0.00261 -0.00255 0.00006 1.91297 A20 1.88414 0.00007 0.00078 -0.00145 -0.00067 1.88347 A21 1.93028 -0.00065 0.00011 -0.00283 -0.00272 1.92756 A22 1.90090 0.00027 0.00120 -0.00037 0.00083 1.90173 A23 1.88357 0.00009 0.00016 -0.00146 -0.00131 1.88227 A24 1.88749 0.00020 -0.00175 0.00445 0.00271 1.89020 A25 1.95499 0.00013 -0.00040 0.00028 -0.00012 1.95487 A26 1.90597 -0.00003 0.00075 -0.00010 0.00066 1.90663 A27 2.14244 -0.00139 0.00075 -0.00552 -0.00477 2.13766 A28 2.10766 0.00131 -0.00064 0.00506 0.00442 2.11207 A29 2.03306 0.00007 -0.00011 0.00050 0.00039 2.03345 A30 1.91465 0.00023 -0.00218 0.00486 0.00268 1.91733 A31 1.93103 -0.00003 0.00001 -0.00017 -0.00016 1.93087 A32 1.92176 0.00001 0.00071 -0.00119 -0.00048 1.92129 A33 1.90224 -0.00010 0.00060 -0.00152 -0.00092 1.90132 A34 1.89887 -0.00012 0.00028 -0.00101 -0.00073 1.89814 A35 1.89480 0.00001 0.00061 -0.00106 -0.00045 1.89436 A36 1.98585 0.00031 0.00037 0.00037 0.00074 1.98659 A37 2.11897 -0.00044 0.00034 -0.00194 -0.00161 2.11736 A38 2.17834 0.00013 -0.00074 0.00163 0.00089 2.17923 A39 2.07519 -0.00031 0.00019 -0.00128 -0.00109 2.07410 A40 2.04759 0.00028 -0.00019 0.00115 0.00095 2.04855 A41 2.16038 0.00003 -0.00000 0.00013 0.00012 2.16050 A42 2.12961 -0.00016 -0.00010 -0.00031 -0.00041 2.12920 A43 2.05680 0.00044 -0.00141 0.00437 0.00296 2.05976 A44 2.09678 -0.00028 0.00150 -0.00406 -0.00256 2.09422 A45 1.99985 0.00014 -0.00036 0.00102 0.00066 2.00051 A46 2.07500 -0.00019 -0.00167 0.00231 0.00064 2.07564 A47 2.20831 0.00005 0.00202 -0.00333 -0.00131 2.20700 A48 2.04450 -0.00015 0.00050 -0.00140 -0.00090 2.04360 A49 2.11366 0.00002 0.00029 -0.00050 -0.00021 2.11345 A50 2.12502 0.00013 -0.00079 0.00190 0.00111 2.12614 A51 2.06729 -0.00000 0.00067 -0.00117 -0.00050 2.06680 A52 2.12317 -0.00011 0.00048 -0.00134 -0.00087 2.12230 A53 2.09272 0.00011 -0.00115 0.00251 0.00137 2.09409 A54 1.92354 0.00085 0.00178 -0.00028 0.00149 1.92503 A55 2.13929 -0.00006 -0.00036 0.00093 0.00057 2.13986 A56 2.22036 -0.00078 -0.00142 -0.00064 -0.00208 2.21828 A57 1.92424 0.00005 0.00037 -0.00060 -0.00023 1.92401 A58 2.10904 -0.00016 0.00029 -0.00115 -0.00086 2.10818 A59 2.24989 0.00011 -0.00066 0.00177 0.00111 2.25100 A60 2.06806 -0.00012 0.00032 -0.00089 -0.00057 2.06749 A61 2.08361 -0.00009 0.00064 -0.00137 -0.00073 2.08287 A62 2.13152 0.00021 -0.00096 0.00226 0.00130 2.13282 A63 2.12350 0.00025 0.00174 -0.00221 -0.00048 2.12302 A64 2.08359 -0.00014 -0.00159 0.00234 0.00075 2.08434 A65 2.07610 -0.00011 -0.00014 -0.00013 -0.00027 2.07583 A66 1.99975 0.00148 0.00276 0.00012 0.00288 2.00263 A67 2.12507 -0.00070 -0.00103 -0.00045 -0.00148 2.12359 A68 2.15835 -0.00079 -0.00173 0.00033 -0.00140 2.15696 A69 2.10778 0.00006 0.00017 -0.00010 0.00007 2.10785 A70 2.09897 0.00000 -0.00053 0.00097 0.00044 2.09941 A71 2.07641 -0.00006 0.00036 -0.00086 -0.00050 2.07590 A72 2.10801 0.00013 -0.00065 0.00151 0.00086 2.10887 A73 2.07282 0.00000 -0.00145 0.00264 0.00118 2.07400 A74 2.10235 -0.00013 0.00210 -0.00414 -0.00204 2.10031 A75 2.09027 -0.00001 0.00076 -0.00132 -0.00055 2.08972 A76 2.10016 -0.00001 0.00100 -0.00181 -0.00081 2.09935 A77 2.09274 0.00002 -0.00177 0.00312 0.00136 2.09410 A78 2.08987 -0.00001 0.00150 -0.00265 -0.00115 2.08872 A79 2.10122 -0.00002 0.00021 -0.00045 -0.00024 2.10098 A80 2.09210 0.00003 -0.00171 0.00310 0.00139 2.09348 A81 2.09433 -0.00006 -0.00165 0.00270 0.00105 2.09538 A82 2.09346 0.00013 0.00047 -0.00044 0.00003 2.09348 A83 2.09540 -0.00007 0.00118 -0.00226 -0.00108 2.09432 A84 3.14348 -0.00016 -0.00107 -0.00530 -0.00637 3.13711 A85 3.14131 0.00002 -0.00004 0.00085 0.00080 3.14211 D1 0.00358 0.00006 0.00055 0.00214 0.00269 0.00628 D2 -3.13061 -0.00001 0.00341 -0.00665 -0.00325 -3.13385 D3 -0.00172 -0.00012 -0.00100 -0.00309 -0.00409 -0.00581 D4 3.13371 -0.00002 -0.00075 0.00008 -0.00067 3.13304 D5 -2.88844 0.00033 0.00925 -0.00770 0.00154 -2.88690 D6 -0.81239 0.00039 0.00842 -0.00899 -0.00058 -0.81297 D7 1.31582 -0.00036 0.00895 -0.01305 -0.00410 1.31172 D8 3.02387 0.00005 0.00003 0.00147 0.00150 3.02537 D9 0.01218 0.00016 0.00186 0.00237 0.00423 0.01641 D10 -1.03089 0.00010 0.00264 0.00362 0.00625 -1.02463 D11 1.04108 0.00011 0.00130 0.00715 0.00845 1.04953 D12 3.10826 0.00028 0.00296 0.00600 0.00895 3.11721 D13 1.95064 -0.00002 0.00023 0.00283 0.00306 1.95371 D14 -2.26057 -0.00000 -0.00111 0.00637 0.00526 -2.25531 D15 -0.19340 0.00017 0.00055 0.00522 0.00577 -0.18763 D16 -0.01809 -0.00022 -0.00212 -0.00321 -0.00533 -0.02342 D17 3.12278 0.00004 -0.00243 0.00494 0.00252 3.12530 D18 -3.01244 -0.00011 0.00011 -0.00252 -0.00241 -3.01485 D19 0.12843 0.00015 -0.00020 0.00564 0.00544 0.13387 D20 -0.00437 0.00002 0.00007 -0.00054 -0.00046 -0.00483 D21 3.12953 0.00009 -0.00289 0.00859 0.00571 3.13524 D22 0.00304 -0.00012 -0.00089 -0.00196 -0.00286 0.00018 D23 -3.13108 -0.00009 0.00036 -0.00292 -0.00255 -3.13363 D24 -0.00264 -0.00007 -0.00111 -0.00080 -0.00191 -0.00455 D25 3.13262 -0.00005 -0.00093 0.00006 -0.00087 3.13175 D26 0.01524 0.00014 0.00131 0.00251 0.00381 0.01906 D27 -3.12558 -0.00013 0.00163 -0.00612 -0.00448 -3.13006 D28 -0.00777 -0.00004 -0.00009 -0.00103 -0.00112 -0.00888 D29 3.14029 -0.00007 -0.00027 -0.00191 -0.00218 3.13811 D30 -0.93360 -0.00006 0.01828 0.00599 0.02428 -0.90932 D31 1.22292 -0.00017 0.01485 0.01012 0.02496 1.24789 D32 -3.01189 -0.00026 0.01539 0.00804 0.02343 -2.98846 D33 -2.99736 0.00002 0.01988 0.00624 0.02612 -2.97124 D34 -0.84085 -0.00009 0.01645 0.01037 0.02681 -0.81403 D35 1.20753 -0.00017 0.01700 0.00828 0.02528 1.23281 D36 1.15624 0.00073 0.01917 0.01186 0.03103 1.18727 D37 -2.97043 0.00062 0.01574 0.01598 0.03172 -2.93871 D38 -0.92206 0.00054 0.01629 0.01390 0.03019 -0.89187 D39 1.28428 0.00047 0.00595 0.00331 0.00926 1.29353 D40 -0.79581 0.00040 0.00550 0.00269 0.00819 -0.78763 D41 -2.89699 0.00023 0.00596 -0.00031 0.00565 -2.89134 D42 -2.94722 -0.00019 0.00355 0.00272 0.00627 -2.94095 D43 1.25587 -0.00025 0.00310 0.00210 0.00520 1.26107 D44 -0.84531 -0.00043 0.00356 -0.00090 0.00266 -0.84265 D45 -0.83584 0.00011 0.00457 0.00190 0.00647 -0.82937 D46 -2.91593 0.00005 0.00412 0.00128 0.00540 -2.91054 D47 1.26607 -0.00013 0.00458 -0.00172 0.00286 1.26893 D48 -3.03342 0.00008 0.01307 -0.00841 0.00467 -3.02875 D49 0.11668 -0.00004 0.01322 -0.01508 -0.00186 0.11482 D50 1.18839 0.00022 0.01423 -0.01211 0.00212 1.19051 D51 -1.94470 0.00009 0.01439 -0.01879 -0.00441 -1.94910 D52 -0.92881 0.00006 0.01323 -0.00898 0.00425 -0.92456 D53 2.22129 -0.00006 0.01338 -0.01566 -0.00227 2.21901 D54 1.13800 -0.00016 -0.00304 -0.00392 -0.00696 1.13104 D55 -0.96127 -0.00016 -0.00239 -0.00505 -0.00744 -0.96872 D56 -3.05589 -0.00016 -0.00362 -0.00286 -0.00648 -3.06237 D57 -1.03261 0.00005 0.00063 -0.00778 -0.00715 -1.03975 D58 -3.13188 0.00005 0.00128 -0.00891 -0.00763 -3.13951 D59 1.05668 0.00005 0.00005 -0.00672 -0.00667 1.05002 D60 -3.10407 -0.00002 -0.00129 -0.00504 -0.00633 -3.11040 D61 1.07984 -0.00002 -0.00064 -0.00617 -0.00681 1.07303 D62 -1.01478 -0.00002 -0.00187 -0.00397 -0.00585 -1.02062 D63 1.88867 -0.00018 -0.00092 -0.00872 -0.00964 1.87904 D64 -1.24467 -0.00026 0.00226 -0.01852 -0.01626 -1.26092 D65 -2.22887 -0.00008 -0.00444 -0.00340 -0.00784 -2.23671 D66 0.92097 -0.00015 -0.00126 -0.01320 -0.01446 0.90651 D67 -0.13990 -0.00001 -0.00141 -0.00680 -0.00821 -0.14811 D68 3.00994 -0.00009 0.00177 -0.01660 -0.01483 2.99511 D69 0.01069 0.00000 0.00100 -0.00290 -0.00189 0.00880 D70 -3.13810 -0.00009 0.00042 -0.00468 -0.00424 3.14084 D71 -3.13907 0.00013 0.00085 0.00353 0.00438 -3.13469 D72 -0.00468 0.00004 0.00028 0.00176 0.00203 -0.00264 D73 3.13518 0.00009 -0.00048 0.00503 0.00457 3.13974 D74 -0.00414 0.00020 0.00075 0.00677 0.00754 0.00340 D75 0.00158 -0.00002 -0.00034 -0.00122 -0.00156 0.00002 D76 -3.13774 0.00009 0.00088 0.00053 0.00141 -3.13633 D77 3.13933 -0.00012 -0.00078 -0.00281 -0.00358 3.13575 D78 -0.00008 -0.00010 -0.00023 -0.00288 -0.00311 -0.00319 D79 0.00483 -0.00003 -0.00022 -0.00104 -0.00126 0.00357 D80 -3.13458 -0.00001 0.00033 -0.00112 -0.00079 -3.13537 D81 0.00108 0.00001 0.00036 0.00003 0.00039 0.00147 D82 -3.14152 0.00004 0.00017 0.00138 0.00155 -3.13997 D83 3.14035 -0.00011 -0.00090 -0.00175 -0.00264 3.13772 D84 -0.00225 -0.00007 -0.00109 -0.00040 -0.00148 -0.00373 D85 -0.00030 0.00016 0.00129 0.00353 0.00482 0.00452 D86 -3.13508 0.00005 0.00100 0.00005 0.00105 -3.13404 D87 3.13316 0.00012 -0.00011 0.00460 0.00449 3.13765 D88 -0.00163 0.00002 -0.00039 0.00112 0.00072 -0.00090 D89 -3.01351 -0.00006 0.00039 -0.00422 -0.00383 -3.01734 D90 0.13058 -0.00010 0.00050 -0.00621 -0.00570 0.12488 D91 0.13654 -0.00002 0.00183 -0.00533 -0.00349 0.13304 D92 -3.00256 -0.00007 0.00195 -0.00731 -0.00536 -3.00792 D93 -3.14157 -0.00001 -0.00040 0.00048 0.00008 -3.14149 D94 -0.00187 0.00001 0.00023 -0.00027 -0.00005 -0.00191 D95 -0.00217 -0.00003 -0.00096 0.00056 -0.00040 -0.00257 D96 3.13753 -0.00001 -0.00033 -0.00019 -0.00052 3.13701 D97 3.13874 0.00002 0.00034 -0.00001 0.00033 3.13907 D98 -0.00094 0.00000 -0.00030 0.00075 0.00046 -0.00049 D99 -0.00186 -0.00001 0.00052 -0.00133 -0.00081 -0.00267 D100 -3.14155 -0.00003 -0.00012 -0.00057 -0.00068 3.14096 D101 -3.13396 -0.00005 0.00032 -0.00241 -0.00209 -3.13605 D102 0.01643 -0.00004 0.00100 -0.00329 -0.00229 0.01414 D103 0.00515 -0.00001 0.00020 -0.00043 -0.00023 0.00492 D104 -3.12765 0.00000 0.00089 -0.00131 -0.00042 -3.12808 D105 3.13528 0.00005 -0.00044 0.00256 0.00212 3.13740 D106 -0.00309 0.00003 -0.00049 0.00198 0.00148 -0.00160 D107 -0.00388 0.00001 -0.00033 0.00063 0.00030 -0.00358 D108 3.14094 -0.00002 -0.00039 0.00005 -0.00034 3.14060 D109 -0.00296 0.00000 0.00007 -0.00015 -0.00009 -0.00305 D110 -3.14024 0.00001 0.00026 -0.00006 0.00020 -3.14004 D111 3.12996 -0.00001 -0.00062 0.00073 0.00011 3.13007 D112 -0.00732 0.00000 -0.00042 0.00082 0.00039 -0.00693 D113 0.00045 0.00000 0.00019 -0.00026 -0.00006 0.00039 D114 -3.13914 -0.00002 -0.00002 -0.00047 -0.00049 -3.13963 D115 3.13876 0.00002 0.00024 0.00035 0.00060 3.13935 D116 -0.00083 0.00001 0.00003 0.00014 0.00017 -0.00066 D117 -0.00056 0.00001 -0.00020 0.00053 0.00033 -0.00023 D118 -3.14087 0.00002 0.00004 0.00078 0.00082 -3.14005 D119 3.13674 -0.00001 -0.00039 0.00043 0.00004 3.13678 D120 -0.00357 0.00001 -0.00015 0.00068 0.00054 -0.00304 D121 0.00181 -0.00001 0.00007 -0.00033 -0.00026 0.00155 D122 -3.14107 -0.00002 -0.00017 -0.00058 -0.00075 3.14137 D123 3.14140 0.00001 0.00029 -0.00012 0.00017 3.14157 D124 -0.00147 -0.00001 0.00005 -0.00037 -0.00032 -0.00180 Item Value Threshold Converged? Maximum Force 0.001499 0.000002 NO RMS Force 0.000322 0.000001 NO Maximum Displacement 0.177660 0.000006 NO RMS Displacement 0.039311 0.000004 NO Predicted change in Energy=-7.344578D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740499 -1.618557 2.590442 2 9 0 -3.535540 -0.889545 1.750933 3 9 0 -6.945968 -0.941785 -1.444990 4 8 0 -0.788309 0.283351 -1.253991 5 7 0 -2.149687 1.987041 0.773662 6 7 0 1.555566 -1.048129 0.234001 7 7 0 -1.945351 2.721960 -0.340782 8 7 0 -3.758108 3.463097 0.768982 9 7 0 8.644583 0.855570 -1.695540 10 6 0 -1.498837 -0.196732 -0.138770 11 6 0 -0.870908 -1.559798 0.264528 12 6 0 -1.345437 0.812393 1.018603 13 6 0 -2.971294 -0.398364 -0.487803 14 6 0 -0.787099 -2.506033 -0.930231 15 6 0 0.484855 -1.382376 0.881980 16 6 0 -3.923942 -0.739695 0.464511 17 6 0 -3.425873 -0.248200 -1.795866 18 6 0 2.649249 -0.953315 1.063846 19 6 0 -5.261287 -0.927644 0.179372 20 6 0 -4.759252 -0.428720 -2.136290 21 6 0 -3.240391 2.430646 1.410883 22 6 0 2.391649 -1.225748 2.379832 23 6 0 -5.653468 -0.765898 -1.137388 24 6 0 3.944111 -0.573207 0.490061 25 6 0 -2.934359 3.595267 -0.295631 26 6 0 5.119629 -0.601490 1.248331 27 6 0 4.011352 -0.170672 -0.848482 28 6 0 6.328722 -0.233455 0.691426 29 6 0 5.215220 0.198306 -1.417299 30 6 0 6.382091 0.169391 -0.647721 31 6 0 7.628593 0.548618 -1.228056 32 1 0 -1.531298 -1.983875 1.021471 33 1 0 -0.299232 1.106441 1.079251 34 1 0 -1.654072 0.390382 1.969697 35 1 0 -0.104817 -2.102050 -1.674065 36 1 0 -1.767446 -2.637779 -1.384660 37 1 0 -0.420071 -3.479615 -0.610849 38 1 0 -1.021875 1.220967 -1.354036 39 1 0 -2.705268 0.011947 -2.556367 40 1 0 -5.965272 -1.186831 0.954865 41 1 0 -5.104426 -0.312126 -3.152665 42 1 0 -3.603882 1.982273 2.320268 43 1 0 3.066714 -1.214655 3.218262 44 1 0 -3.057009 4.350501 -1.053746 45 1 0 5.094867 -0.920677 2.280316 46 1 0 3.103507 -0.150366 -1.432222 47 1 0 7.231728 -0.259617 1.283689 48 1 0 5.258440 0.509625 -2.450980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418229 0.000000 3 F 8.707727 4.674149 0.000000 4 O 4.553479 4.237043 6.281258 0.000000 5 N 4.965300 3.339220 6.041916 2.977799 0.000000 6 N 2.557837 5.314658 8.666395 3.079076 4.819999 7 N 5.886081 4.466200 6.296703 2.849475 1.350498 8 N 7.026976 4.467579 5.870869 4.798220 2.183068 9 N 9.325528 12.778067 15.695812 9.460542 11.130743 10 C 3.805892 2.863412 5.650889 1.406786 2.454588 11 C 2.830187 3.123925 6.341194 2.389544 3.804545 12 C 3.568099 2.868702 6.364933 2.398950 1.444510 13 C 4.974120 2.360418 4.124262 2.411888 2.820725 14 C 3.939074 4.166006 6.375227 2.808110 4.994759 15 C 1.743553 4.142649 7.799105 2.992986 4.278495 16 C 5.200864 1.352106 3.580458 3.719148 3.267819 17 C 6.202921 3.605985 3.604891 2.744616 3.636953 18 C 2.533054 6.223164 9.917790 4.326490 5.635573 19 C 6.504772 2.334407 2.340278 4.850626 4.304721 20 C 7.348807 4.101259 2.350076 4.129635 4.594948 21 C 5.799560 3.350584 5.767200 4.210123 1.338832 22 C 1.710249 5.969935 10.094602 5.059069 5.790123 23 C 7.450272 3.583755 1.340191 4.978382 4.848429 24 C 3.970829 7.591775 11.066801 5.115780 6.615865 25 C 7.001282 4.966223 6.164322 4.061129 2.084583 26 C 4.691745 8.674535 12.367231 6.476750 7.731026 27 C 4.961960 8.014320 11.000604 4.838111 6.726476 28 C 6.062425 9.942670 13.464152 7.396206 8.764747 29 C 6.275835 9.370001 12.214543 6.006352 7.889343 30 C 6.746111 10.258377 13.398041 7.196887 8.838293 31 C 8.168439 11.643906 14.652173 8.421121 10.084180 32 H 2.784994 2.397219 6.040532 3.296980 4.026411 33 H 3.284868 3.861192 7.399062 2.522041 2.071961 34 H 3.186711 2.286044 6.437307 3.339635 2.055590 35 H 4.374281 4.997063 6.942624 2.516696 5.185897 36 H 4.809369 4.001803 5.449507 3.083631 5.117951 37 H 3.880557 4.689630 7.051504 3.835250 5.898540 38 H 5.169890 4.518142 6.307190 0.971435 2.527040 39 H 6.404802 4.478266 4.486457 2.333361 3.911363 40 H 6.915841 2.574043 2.604058 5.817338 4.966385 41 H 8.297782 5.180742 2.589189 4.752728 5.425191 42 H 5.649126 2.928507 5.822098 4.856863 2.122897 43 H 2.443066 6.771153 11.048718 6.091492 6.590733 44 H 7.958067 5.962659 6.579162 4.661418 3.122275 45 H 4.420830 8.646685 12.603970 6.967982 7.950371 46 H 4.890932 7.399717 10.080597 3.919962 6.085267 47 H 6.759465 10.795795 14.453999 8.429450 9.660153 48 H 7.096258 9.846209 12.331511 6.168238 8.213490 6 7 8 9 10 6 N 0.000000 7 N 5.176907 0.000000 8 N 6.990887 2.250989 0.000000 9 N 7.589556 10.838149 12.911228 0.000000 10 C 3.192681 2.959551 4.395756 10.315999 0.000000 11 C 2.480023 4.455814 5.815486 10.011016 1.553993 12 C 3.534539 2.419559 3.592982 10.352243 1.543172 13 C 4.629866 3.287947 4.136360 11.745620 1.526634 14 C 2.994828 5.387105 6.880752 10.042046 2.542804 15 C 1.295384 4.924086 6.441593 8.844951 2.526404 16 C 5.493020 4.067723 4.217069 12.852179 2.557321 17 C 5.438289 3.623681 4.523556 12.121233 2.542063 18 C 1.376145 6.049047 7.787546 6.843267 4.384668 19 C 6.818137 4.958387 4.678226 14.144553 3.845969 20 C 6.773394 4.590062 4.958743 13.472433 3.830693 21 C 6.040541 2.197800 1.321372 12.384803 3.512485 22 C 2.309799 6.464960 7.899343 7.748530 4.747432 23 C 7.343741 5.152656 5.011092 14.400519 4.310701 24 C 2.448727 6.799572 8.700214 5.377053 5.492071 25 C 6.480822 1.320167 1.352565 11.980717 4.057657 26 C 3.732412 7.967719 9.775729 4.818163 6.774362 27 C 2.823577 6.641339 8.728401 4.820530 5.555767 28 C 4.863738 8.846480 10.743122 3.499542 7.871547 29 C 4.203982 7.668213 9.795882 3.502848 6.846112 30 C 5.055209 8.715280 10.755426 2.586046 7.905827 31 C 6.447392 9.857538 11.922219 1.159740 9.222368 32 H 3.320310 4.916509 5.889987 10.908398 2.130984 33 H 2.965957 2.708523 4.196894 9.367723 2.149625 34 H 3.922209 3.295362 3.912833 10.941327 2.194182 35 H 2.740134 5.332567 7.091254 9.235799 2.816142 36 H 4.023612 5.463344 6.769166 10.986832 2.753743 37 H 3.244848 6.392100 7.826090 10.106351 3.487681 38 H 3.783366 2.032848 4.125691 9.679388 1.927235 39 H 5.202367 3.581963 4.906817 11.413669 2.709944 40 H 7.556579 5.754747 5.150530 14.988125 4.703762 41 H 7.507776 5.205009 5.607513 13.875229 4.700761 42 H 6.336856 3.221653 2.150142 12.939129 3.902070 43 H 3.349196 7.299625 8.628936 7.716469 5.757611 44 H 7.216603 2.096724 2.145079 12.229215 4.893099 45 H 4.090269 8.348870 9.993838 5.618092 7.060666 46 H 2.445077 5.910368 8.061276 5.637798 4.780872 47 H 5.826011 9.785064 11.614647 3.480748 8.845909 48 H 4.831873 7.825724 10.019446 3.486593 7.176771 11 12 13 14 15 11 C 0.000000 12 C 2.533989 0.000000 13 C 2.515264 2.525590 0.000000 14 C 1.526379 3.888657 3.067364 0.000000 15 C 1.500273 2.861058 3.845719 2.482858 0.000000 16 C 3.167582 3.060177 1.389585 3.860704 4.474909 17 C 3.534595 3.657090 1.392917 3.579143 4.873501 18 C 3.660360 4.367756 5.857140 4.265649 2.213993 19 C 4.436474 4.366454 2.443221 4.872463 5.806772 20 C 4.707705 4.811220 2.432123 4.641962 6.125363 21 C 4.780400 2.522593 3.417707 5.989178 5.356896 22 C 3.902612 4.469092 6.137512 4.764461 2.429805 23 C 5.046635 5.069362 2.784079 5.172285 6.491295 24 C 4.920227 5.493502 6.986388 5.304469 3.574185 25 C 5.580887 3.463562 3.998423 6.499177 6.152619 26 C 6.145955 6.621853 8.277588 6.577450 4.714353 27 C 5.196626 5.757397 6.995662 5.337201 4.110828 28 C 7.333219 7.752004 9.375931 7.643905 5.958784 29 C 6.554420 7.025165 8.260690 6.601402 5.491957 30 C 7.511876 7.931254 9.371965 7.657349 6.286919 31 C 8.883397 9.254743 10.667819 8.957871 7.695062 32 H 1.090376 2.802440 2.620180 2.153050 2.108586 33 H 2.845948 1.088433 3.443837 4.162452 2.616853 34 H 2.706317 1.085324 2.897672 4.189325 2.983422 35 H 2.153851 4.157352 3.539273 1.087198 2.720112 36 H 2.164635 4.225808 2.696031 1.088551 3.433155 37 H 2.157600 4.683242 4.002248 1.088383 2.728707 38 H 3.221055 2.429206 2.678214 3.758359 3.747986 39 H 3.713853 3.907718 2.125578 3.558639 4.893184 40 H 5.154436 5.034265 3.415680 5.666335 6.453502 41 H 5.581807 5.726606 3.414554 5.328392 6.975949 42 H 4.923564 2.857188 3.735353 6.216503 5.487013 43 H 4.934424 5.330526 7.131535 5.807713 3.486020 44 H 6.438053 4.443233 4.783238 7.223560 7.011257 45 H 6.329483 6.787708 8.543902 6.886108 4.839496 46 H 4.545485 5.169773 6.152775 4.575803 3.705498 47 H 8.269333 8.647962 10.356597 8.616809 6.851441 48 H 7.016082 7.465981 8.509232 6.924984 6.121715 16 17 18 19 20 16 C 0.000000 17 C 2.366209 0.000000 18 C 6.603913 6.751462 0.000000 19 C 1.380262 2.780639 7.959870 0.000000 20 C 2.749294 1.387939 8.087147 2.421416 0.000000 21 C 3.378450 4.182566 6.801432 4.108376 4.802639 22 C 6.617506 7.227421 1.368355 7.968584 8.495057 23 C 2.357547 2.379870 8.591604 1.383410 1.382431 24 C 7.869855 7.723196 1.466417 9.217457 9.092146 25 C 4.510985 4.155061 7.329014 5.108517 4.786515 26 C 9.078527 9.078412 2.502119 10.440904 10.444032 27 C 8.063288 7.497724 2.474844 9.360092 8.868400 28 C 10.267662 10.066726 3.767681 11.622066 11.444530 29 C 9.377917 8.660899 3.750536 10.657126 10.019990 30 C 10.405662 9.883763 4.257234 11.724156 11.256247 31 C 11.746726 11.097682 5.683528 13.050257 12.459485 32 H 2.753712 3.813053 4.305905 3.967061 4.775945 33 H 4.113957 4.458389 3.596717 5.437764 5.708607 34 H 2.948723 4.210289 4.598331 4.237271 5.212696 35 H 4.584237 3.805392 4.049768 5.603895 4.967640 36 H 3.416523 2.937611 5.323513 4.192575 3.794179 37 H 4.576098 4.569590 4.313643 5.529411 5.519368 38 H 3.946302 2.851820 4.904162 4.994045 4.159492 39 H 3.343028 1.079495 6.535176 3.860095 2.142312 40 H 2.146487 3.859546 8.618373 1.078963 3.403595 41 H 3.828880 2.159290 8.849269 3.392040 1.079703 42 H 3.309892 4.685003 7.021247 3.974676 5.196987 43 H 7.528479 8.260097 2.209996 8.869771 9.514970 44 H 5.382080 4.672779 8.073168 5.851345 5.187532 45 H 9.201566 9.469451 2.731651 10.567117 10.809815 46 H 7.302735 6.540230 2.661096 8.554015 7.899124 47 H 11.196003 11.093613 4.639899 12.559507 12.470302 48 H 9.714784 8.741897 4.615417 10.938426 10.066463 21 22 23 24 25 21 C 0.000000 22 C 6.784391 0.000000 23 C 4.747054 8.792395 0.000000 24 C 7.841436 2.531240 9.736490 0.000000 25 C 2.088585 7.665940 5.207866 8.081264 0.000000 26 C 8.894393 3.018587 11.035321 1.399149 9.212128 27 C 8.028659 3.762795 9.687440 1.399376 7.920280 28 C 9.959065 4.397260 12.132639 2.417095 10.071646 29 C 9.191263 4.941526 10.914963 2.418465 8.900175 30 C 10.096697 5.199626 12.081772 2.791012 9.932614 31 C 11.341995 6.602333 13.347258 4.217325 11.033015 32 H 4.749804 4.220121 4.810034 5.679127 5.901708 33 H 3.242516 3.790971 6.089908 4.601557 3.876653 34 H 2.644118 4.375836 5.194818 5.870048 4.128211 35 H 6.316174 4.840901 5.732438 4.838865 6.508902 36 H 5.972735 5.784747 4.320446 6.356014 6.434169 37 H 6.853670 4.682933 5.918611 5.357732 7.514982 38 H 3.745653 5.619638 5.044425 5.592921 3.227246 39 H 4.677129 7.202535 3.363098 7.337395 4.243064 40 H 4.551820 8.477628 2.156834 9.939237 5.798158 41 H 5.641223 9.361323 2.137451 9.757748 5.304673 42 H 1.077100 6.800099 4.869151 8.176327 3.145303 43 H 7.505626 1.076476 9.757799 2.936726 8.455511 44 H 3.129516 8.518914 5.738130 8.697236 1.077108 45 H 9.025731 2.722197 11.279688 2.156383 9.565444 46 H 7.415518 4.024294 8.783530 2.140230 7.195653 47 H 10.812908 5.055818 13.120450 3.396559 10.986523 48 H 9.530710 5.879349 11.064457 3.398486 9.016023 26 27 28 29 30 26 C 0.000000 27 C 2.410499 0.000000 28 C 1.381122 2.783067 0.000000 29 C 2.784671 1.381664 2.423433 0.000000 30 C 2.404804 2.403404 1.399446 1.398096 0.000000 31 C 3.708118 3.707545 2.446572 2.445997 1.426313 32 H 6.796859 6.124165 8.059331 7.498335 8.369258 33 H 5.684161 4.891657 6.773146 6.121001 6.964236 34 H 6.883837 6.352475 8.108523 7.661318 8.454562 35 H 6.171460 4.621109 7.104760 5.801755 6.949302 36 H 7.649243 6.306235 8.697059 7.536714 8.650909 37 H 6.513711 5.535619 7.601294 6.777460 7.719197 38 H 6.914603 5.246486 7.767273 6.320695 7.511551 39 H 8.722445 6.932763 9.603195 8.004145 9.286970 40 H 11.104223 10.189095 12.333718 11.512999 12.524575 41 H 11.134802 9.403546 12.062343 10.476981 11.766337 42 H 9.161033 8.524549 10.306270 9.743126 10.574268 43 H 2.910509 4.303562 4.241267 5.301034 5.277607 44 H 9.832558 8.393144 10.590101 9.262973 10.331657 45 H 1.080503 3.394980 2.125851 3.865095 3.379141 46 H 3.384321 1.079513 3.862486 2.140357 3.386267 47 H 2.139880 3.863274 1.080222 3.401666 2.153202 48 H 3.865067 2.141502 3.401821 1.080409 2.151765 31 32 33 34 35 31 C 0.000000 32 H 9.766140 0.000000 33 H 8.275581 3.327369 0.000000 34 H 9.819293 2.559551 1.772350 0.000000 35 H 8.187221 3.052004 4.232371 4.678611 0.000000 36 H 9.922862 2.504560 4.716534 4.520434 1.770620 37 H 9.021562 2.477203 4.889065 4.812365 1.768473 38 H 8.677472 4.021637 2.540908 3.483783 3.462059 39 H 10.432694 4.261741 4.494957 4.661918 3.465514 40 H 13.876962 4.505534 6.113802 4.701482 6.487975 41 H 12.906385 5.743292 6.558303 6.215871 5.512366 42 H 11.866527 4.659701 3.637020 2.541413 6.699242 43 H 6.609812 5.153572 4.614375 5.140124 5.897537 44 H 11.343138 6.838030 4.762240 5.176098 7.122896 45 H 4.570259 6.827968 5.886262 6.882117 6.638485 46 H 4.583303 5.555518 4.411994 5.873671 3.763097 47 H 2.668259 8.934901 7.656584 8.935913 8.122054 48 H 2.667337 8.023466 6.611085 8.206060 6.015727 36 37 38 39 40 36 H 0.000000 37 H 1.767170 0.000000 38 H 3.930233 4.796871 0.000000 39 H 3.045235 4.604147 2.396068 0.000000 40 H 5.019997 6.201417 5.963698 4.938972 0.000000 41 H 4.435081 6.199758 4.717273 2.493302 4.286953 42 H 6.200312 6.968524 4.554872 5.335846 4.181352 43 H 6.825048 5.652416 6.599600 8.256311 9.311311 44 H 7.113968 8.274076 3.745121 4.604850 6.569213 45 H 7.966921 6.732127 7.430322 9.225259 11.142456 46 H 5.469521 4.916722 4.348038 5.918776 9.434786 47 H 9.683019 8.515144 8.790431 10.656625 13.233618 48 H 7.772146 7.179527 6.414955 7.979940 11.851137 41 42 43 44 45 41 H 0.000000 42 H 6.121184 0.000000 43 H 10.400520 7.451416 0.000000 44 H 5.507947 4.158310 9.312411 0.000000 45 H 11.572087 9.170439 2.253790 10.264228 0.000000 46 H 8.387863 7.976114 4.770856 7.638914 4.282737 47 H 13.109718 11.113551 4.690630 11.514118 2.448763 48 H 10.419052 10.172229 6.317998 9.265597 4.945471 46 47 48 46 H 0.000000 47 H 4.942704 0.000000 48 H 2.473296 4.293408 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2902844 0.0624833 0.0603680 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.1674657759 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.1276246234 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.chk" B after Tr= -0.002160 0.000152 0.005413 Rot= 1.000000 0.000450 -0.000147 0.000311 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= 40804032. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2264. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 257 162. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2923. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3181 613. Error on total polarization charges = 0.01062 SCF Done: E(RPW6B95D3) = -1797.55942140 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 -0.000227228 0.000120773 -0.000144643 2 9 -0.000185162 -0.000156114 0.000056265 3 9 -0.000028157 -0.000030228 0.000017340 4 8 -0.000091957 -0.000391717 0.000213962 5 7 -0.000045663 0.000400952 -0.000258661 6 7 0.000211240 0.000111959 0.000108062 7 7 0.000322984 -0.000223138 -0.000019528 8 7 -0.000303191 -0.000000572 -0.000020412 9 7 -0.000390057 -0.000033630 -0.000020176 10 6 -0.000032522 -0.000411822 0.000230128 11 6 0.000086071 0.000276557 -0.000336407 12 6 -0.000002035 0.000231305 -0.000176094 13 6 0.000155639 0.000066801 -0.000834074 14 6 0.000090401 0.000296910 0.000046667 15 6 0.000283518 -0.000379565 0.000122921 16 6 -0.000061363 -0.000062000 0.000177966 17 6 0.000393883 -0.000023462 0.000591277 18 6 -0.000183026 0.000209960 -0.000361023 19 6 -0.000143997 -0.000023304 -0.000169105 20 6 -0.000243122 -0.000058391 0.000075991 21 6 0.000393873 0.000525465 -0.000338978 22 6 0.000056842 -0.000211576 0.000113149 23 6 0.000180855 0.000089130 0.000012369 24 6 -0.000033077 0.000060847 -0.000307664 25 6 -0.000210815 -0.000418909 0.000699381 26 6 -0.000149172 0.000108437 -0.000310972 27 6 -0.000183318 -0.000229217 0.000533147 28 6 -0.000145965 0.000066140 -0.000354229 29 6 0.000231511 -0.000057786 0.000359086 30 6 -0.000078965 0.000009494 0.000003799 31 6 0.000770937 0.000065392 0.000088788 32 1 0.000049005 -0.000153756 0.000045806 33 1 0.000012790 -0.000005179 0.000008896 34 1 -0.000058161 0.000051344 0.000038987 35 1 -0.000041284 0.000033990 0.000084133 36 1 -0.000179767 0.000065617 -0.000032484 37 1 0.000034015 -0.000044474 0.000006854 38 1 -0.000072388 0.000039441 0.000069044 39 1 0.000108606 -0.000019845 -0.000067668 40 1 0.000020903 0.000004426 -0.000059939 41 1 0.000007839 0.000011054 0.000080929 42 1 -0.000137970 0.000116958 -0.000008054 43 1 -0.000081769 0.000015733 -0.000076950 44 1 -0.000026643 -0.000015473 0.000066015 45 1 -0.000027295 -0.000024515 0.000074612 46 1 -0.000182441 -0.000047550 0.000024775 47 1 0.000058862 0.000043274 -0.000114185 48 1 0.000076736 0.000000262 0.000060895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000834074 RMS 0.000214915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000656588 RMS 0.000175671 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= -5.42D-05 DEPred=-7.34D-05 R= 7.37D-01 TightC=F SS= 1.41D+00 RLast= 9.78D-02 DXNew= 8.4853D-01 2.9326D-01 Trust test= 7.37D-01 RLast= 9.78D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00228 0.00297 0.00378 0.00441 0.00754 Eigenvalues --- 0.01080 0.01192 0.01320 0.01455 0.01644 Eigenvalues --- 0.01720 0.01736 0.01770 0.01804 0.01843 Eigenvalues --- 0.02031 0.02115 0.02121 0.02182 0.02189 Eigenvalues --- 0.02203 0.02224 0.02224 0.02227 0.02234 Eigenvalues --- 0.02256 0.02261 0.02282 0.02286 0.02294 Eigenvalues --- 0.02314 0.02319 0.02329 0.02349 0.02422 Eigenvalues --- 0.02527 0.02578 0.02612 0.03955 0.04491 Eigenvalues --- 0.04806 0.05330 0.05468 0.05684 0.05740 Eigenvalues --- 0.05826 0.06453 0.07529 0.09128 0.12628 Eigenvalues --- 0.14668 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16147 0.16794 Eigenvalues --- 0.16978 0.17213 0.18563 0.21984 0.22160 Eigenvalues --- 0.22294 0.22554 0.23287 0.23641 0.23837 Eigenvalues --- 0.23920 0.24216 0.24614 0.24756 0.24837 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.26205 0.26964 0.27825 0.29381 0.29756 Eigenvalues --- 0.29960 0.30718 0.32573 0.33381 0.34563 Eigenvalues --- 0.34941 0.34973 0.35007 0.35212 0.35436 Eigenvalues --- 0.35824 0.35922 0.35937 0.35998 0.36037 Eigenvalues --- 0.36069 0.36149 0.36188 0.36325 0.36406 Eigenvalues --- 0.36487 0.38877 0.41398 0.42132 0.42891 Eigenvalues --- 0.43459 0.43743 0.45020 0.45957 0.46551 Eigenvalues --- 0.47303 0.47464 0.47939 0.47977 0.48316 Eigenvalues --- 0.48376 0.48812 0.48984 0.50097 0.52115 Eigenvalues --- 0.53066 0.53407 0.55549 0.56982 0.60043 Eigenvalues --- 0.61957 0.65559 1.28624 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-5.51492962D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.21170 0.12734 -0.33904 Iteration 1 RMS(Cart)= 0.01996730 RMS(Int)= 0.00009092 Iteration 2 RMS(Cart)= 0.00018668 RMS(Int)= 0.00000260 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29484 -0.00025 -0.00147 0.00000 -0.00147 3.29337 R2 3.23190 0.00007 -0.00151 0.00088 -0.00063 3.23128 R3 2.55511 0.00002 -0.00139 0.00066 -0.00073 2.55438 R4 2.53259 0.00003 0.00197 -0.00090 0.00106 2.53366 R5 2.65844 -0.00043 0.00207 -0.00208 -0.00001 2.65843 R6 1.83575 0.00005 -0.00005 0.00014 0.00009 1.83584 R7 2.55207 -0.00040 0.00075 -0.00134 -0.00059 2.55148 R8 2.72973 0.00031 0.00090 0.00026 0.00116 2.73089 R9 2.53003 0.00011 -0.00155 0.00120 -0.00034 2.52968 R10 2.44792 -0.00002 0.00161 -0.00087 0.00074 2.44866 R11 2.60054 -0.00039 0.00107 -0.00140 -0.00033 2.60021 R12 2.49475 0.00018 -0.00045 0.00061 0.00016 2.49491 R13 2.49703 -0.00038 0.00230 -0.00203 0.00027 2.49730 R14 2.55598 -0.00034 0.00103 -0.00127 -0.00024 2.55574 R15 2.19159 -0.00034 0.00052 -0.00049 0.00003 2.19162 R16 2.93662 -0.00033 0.00008 -0.00191 -0.00183 2.93479 R17 2.91617 0.00041 0.00034 0.00016 0.00050 2.91667 R18 2.88492 -0.00015 0.00010 -0.00046 -0.00036 2.88456 R19 2.88444 -0.00032 0.00026 -0.00096 -0.00070 2.88374 R20 2.83511 -0.00010 0.00059 -0.00087 -0.00028 2.83482 R21 2.06051 0.00006 -0.00081 0.00050 -0.00030 2.06021 R22 2.05684 0.00001 -0.00026 0.00019 -0.00007 2.05677 R23 2.05096 0.00003 -0.00026 0.00050 0.00023 2.05120 R24 2.62593 0.00044 0.00030 0.00045 0.00074 2.62668 R25 2.63223 -0.00059 0.00047 -0.00121 -0.00074 2.63149 R26 2.05451 -0.00007 0.00014 -0.00007 0.00006 2.05457 R27 2.05706 0.00017 -0.00016 0.00033 0.00017 2.05724 R28 2.05675 0.00006 -0.00015 0.00023 0.00008 2.05682 R29 2.60832 0.00008 0.00015 0.00010 0.00026 2.60857 R30 2.62282 0.00013 0.00026 0.00011 0.00037 2.62319 R31 2.03995 0.00011 -0.00019 0.00027 0.00009 2.04004 R32 2.58582 0.00016 -0.00001 0.00035 0.00034 2.58615 R33 2.77113 -0.00008 0.00007 -0.00034 -0.00028 2.77085 R34 2.61427 -0.00022 -0.00005 -0.00041 -0.00047 2.61380 R35 2.03895 -0.00006 0.00012 -0.00022 -0.00010 2.03885 R36 2.61242 -0.00022 0.00002 -0.00044 -0.00042 2.61200 R37 2.04034 -0.00008 0.00008 -0.00026 -0.00017 2.04017 R38 2.03542 -0.00001 -0.00007 -0.00005 -0.00012 2.03530 R39 2.03425 -0.00011 0.00022 -0.00040 -0.00018 2.03407 R40 2.64401 -0.00016 0.00091 -0.00079 0.00012 2.64413 R41 2.64444 -0.00062 0.00099 -0.00185 -0.00086 2.64358 R42 2.03544 -0.00005 0.00022 -0.00035 -0.00013 2.03530 R43 2.60994 0.00014 -0.00014 0.00039 0.00025 2.61019 R44 2.04186 0.00008 -0.00048 0.00041 -0.00007 2.04178 R45 2.61097 0.00033 -0.00031 0.00081 0.00050 2.61146 R46 2.03998 0.00014 -0.00041 0.00061 0.00020 2.04018 R47 2.64457 -0.00046 0.00085 -0.00136 -0.00051 2.64406 R48 2.04132 -0.00001 -0.00012 0.00001 -0.00011 2.04121 R49 2.64202 -0.00016 0.00060 -0.00065 -0.00005 2.64197 R50 2.04168 -0.00006 -0.00006 -0.00014 -0.00021 2.04147 R51 2.69534 0.00031 -0.00096 0.00119 0.00022 2.69556 A1 1.56057 -0.00015 0.00113 -0.00114 -0.00001 1.56057 A2 1.86459 -0.00017 -0.00021 -0.00114 -0.00135 1.86324 A3 2.09233 -0.00006 0.00061 -0.00058 0.00003 2.09236 A4 1.91316 -0.00004 0.00065 -0.00050 0.00015 1.91331 A5 2.26830 0.00011 -0.00107 0.00083 -0.00024 2.26806 A6 1.95308 -0.00001 -0.00100 0.00015 -0.00085 1.95223 A7 1.79098 -0.00033 0.00138 -0.00270 -0.00131 1.78967 A8 1.79271 -0.00041 0.00155 -0.00378 -0.00223 1.79048 A9 1.87652 -0.00025 0.00147 -0.00473 -0.00326 1.87326 A10 1.89778 -0.00019 0.00059 -0.00208 -0.00149 1.89629 A11 1.92941 -0.00006 -0.00034 -0.00019 -0.00053 1.92888 A12 1.91641 0.00049 -0.00065 0.00389 0.00324 1.91965 A13 1.91051 -0.00015 0.00017 0.00139 0.00156 1.91207 A14 1.93234 0.00016 -0.00116 0.00155 0.00039 1.93273 A15 1.94207 -0.00044 0.00167 -0.00307 -0.00141 1.94066 A16 1.94790 0.00022 0.00137 -0.00101 0.00034 1.94824 A17 1.85103 0.00016 -0.00082 0.00210 0.00128 1.85231 A18 1.92393 0.00006 0.00104 -0.00146 -0.00043 1.92350 A19 1.91297 0.00006 -0.00257 0.00231 -0.00025 1.91271 A20 1.88347 -0.00006 -0.00092 0.00149 0.00058 1.88405 A21 1.92756 0.00029 -0.00068 0.00060 -0.00008 1.92748 A22 1.90173 -0.00012 -0.00101 0.00016 -0.00085 1.90088 A23 1.88227 -0.00011 -0.00043 0.00014 -0.00030 1.88197 A24 1.89020 -0.00015 0.00230 -0.00212 0.00018 1.89038 A25 1.95487 0.00005 0.00037 0.00057 0.00094 1.95581 A26 1.90663 0.00004 -0.00060 0.00066 0.00005 1.90668 A27 2.13766 0.00066 -0.00175 0.00161 -0.00015 2.13752 A28 2.11207 -0.00064 0.00157 -0.00158 -0.00001 2.11206 A29 2.03345 -0.00001 0.00019 -0.00003 0.00016 2.03360 A30 1.91733 -0.00009 0.00272 -0.00188 0.00084 1.91817 A31 1.93087 -0.00012 -0.00005 -0.00056 -0.00061 1.93026 A32 1.92129 0.00005 -0.00080 0.00086 0.00005 1.92133 A33 1.90132 0.00007 -0.00079 0.00047 -0.00032 1.90099 A34 1.89814 0.00003 -0.00043 0.00032 -0.00011 1.89803 A35 1.89436 0.00006 -0.00070 0.00085 0.00015 1.89450 A36 1.98659 0.00018 -0.00021 0.00092 0.00070 1.98729 A37 2.11736 -0.00001 -0.00067 0.00001 -0.00068 2.11669 A38 2.17923 -0.00017 0.00092 -0.00093 -0.00003 2.17921 A39 2.07410 0.00036 -0.00042 0.00092 0.00049 2.07459 A40 2.04855 -0.00021 0.00039 -0.00062 -0.00022 2.04832 A41 2.16050 -0.00014 0.00003 -0.00029 -0.00026 2.16024 A42 2.12920 0.00006 0.00001 -0.00001 0.00000 2.12920 A43 2.05976 -0.00006 0.00202 -0.00093 0.00109 2.06084 A44 2.09422 -0.00000 -0.00203 0.00094 -0.00109 2.09313 A45 2.00051 -0.00005 0.00050 -0.00034 0.00016 2.00067 A46 2.07564 -0.00011 0.00179 -0.00164 0.00015 2.07579 A47 2.20700 0.00016 -0.00228 0.00199 -0.00029 2.20671 A48 2.04360 0.00004 -0.00068 0.00044 -0.00025 2.04335 A49 2.11345 0.00000 -0.00033 0.00024 -0.00009 2.11335 A50 2.12614 -0.00004 0.00102 -0.00068 0.00034 2.12647 A51 2.06680 0.00005 -0.00077 0.00055 -0.00022 2.06657 A52 2.12230 -0.00001 -0.00065 0.00031 -0.00035 2.12195 A53 2.09409 -0.00004 0.00142 -0.00085 0.00057 2.09466 A54 1.92503 0.00032 -0.00144 0.00272 0.00127 1.92630 A55 2.13986 0.00003 0.00047 0.00013 0.00059 2.14045 A56 2.21828 -0.00035 0.00097 -0.00283 -0.00187 2.21641 A57 1.92401 0.00003 -0.00042 0.00042 0.00001 1.92401 A58 2.10818 -0.00002 -0.00047 -0.00001 -0.00048 2.10770 A59 2.25100 -0.00000 0.00089 -0.00042 0.00047 2.25147 A60 2.06749 -0.00004 -0.00043 0.00009 -0.00034 2.06715 A61 2.08287 0.00004 -0.00079 0.00056 -0.00023 2.08264 A62 2.13282 0.00000 0.00122 -0.00065 0.00057 2.13340 A63 2.12302 0.00021 -0.00182 0.00202 0.00020 2.12322 A64 2.08434 -0.00009 0.00174 -0.00149 0.00025 2.08459 A65 2.07583 -0.00012 0.00008 -0.00053 -0.00045 2.07538 A66 2.00263 0.00047 -0.00212 0.00427 0.00215 2.00478 A67 2.12359 -0.00019 0.00071 -0.00165 -0.00095 2.12264 A68 2.15696 -0.00028 0.00141 -0.00262 -0.00120 2.15575 A69 2.10785 0.00013 -0.00016 0.00052 0.00036 2.10821 A70 2.09941 -0.00009 0.00062 -0.00068 -0.00006 2.09935 A71 2.07590 -0.00004 -0.00046 0.00015 -0.00030 2.07560 A72 2.10887 -0.00005 0.00082 -0.00059 0.00024 2.10910 A73 2.07400 -0.00011 0.00169 -0.00154 0.00014 2.07415 A74 2.10031 0.00016 -0.00251 0.00213 -0.00038 2.09993 A75 2.08972 0.00011 -0.00087 0.00086 -0.00001 2.08971 A76 2.09935 0.00008 -0.00116 0.00117 0.00001 2.09936 A77 2.09410 -0.00019 0.00203 -0.00204 -0.00000 2.09410 A78 2.08872 0.00024 -0.00173 0.00186 0.00013 2.08885 A79 2.10098 -0.00004 -0.00026 0.00011 -0.00014 2.10084 A80 2.09348 -0.00020 0.00199 -0.00197 0.00002 2.09350 A81 2.09538 -0.00031 0.00185 -0.00212 -0.00027 2.09511 A82 2.09348 0.00006 -0.00046 0.00058 0.00012 2.09360 A83 2.09432 0.00025 -0.00139 0.00154 0.00015 2.09447 A84 3.13711 0.00042 -0.00029 0.01438 0.01409 3.15120 A85 3.14211 -0.00003 0.00021 -0.00116 -0.00095 3.14116 D1 0.00628 -0.00005 0.00003 -0.00151 -0.00148 0.00480 D2 -3.13385 0.00002 -0.00406 0.00387 -0.00018 -3.13403 D3 -0.00581 0.00005 0.00013 0.00069 0.00081 -0.00499 D4 3.13304 0.00001 0.00060 -0.00007 0.00052 3.13356 D5 -2.88690 -0.00024 -0.00882 0.00664 -0.00218 -2.88907 D6 -0.81297 0.00010 -0.00845 0.00748 -0.00097 -0.81393 D7 1.31172 0.00013 -0.00972 0.00794 -0.00178 1.30994 D8 3.02537 -0.00006 0.00029 -0.00167 -0.00138 3.02399 D9 0.01641 -0.00008 -0.00094 -0.00002 -0.00097 0.01544 D10 -1.02463 0.00015 -0.00128 0.00833 0.00705 -1.01759 D11 1.04953 0.00006 0.00050 0.00620 0.00670 1.05623 D12 3.11721 -0.00002 -0.00103 0.00716 0.00613 3.12334 D13 1.95371 0.00016 0.00042 0.00616 0.00658 1.96029 D14 -2.25531 0.00007 0.00221 0.00402 0.00623 -2.24908 D15 -0.18763 -0.00001 0.00068 0.00498 0.00566 -0.18197 D16 -0.02342 0.00011 0.00097 0.00051 0.00148 -0.02194 D17 3.12530 0.00001 0.00294 -0.00136 0.00157 3.12687 D18 -3.01485 0.00010 -0.00062 0.00252 0.00191 -3.01294 D19 0.13387 -0.00000 0.00135 0.00066 0.00201 0.13588 D20 -0.00483 0.00003 -0.00017 0.00187 0.00170 -0.00313 D21 3.13524 -0.00004 0.00406 -0.00373 0.00034 3.13558 D22 0.00018 0.00001 0.00028 -0.00134 -0.00106 -0.00088 D23 -3.13363 -0.00003 -0.00090 -0.00155 -0.00246 -3.13609 D24 -0.00455 0.00002 0.00070 -0.00055 0.00014 -0.00441 D25 3.13175 0.00003 0.00074 -0.00021 0.00053 3.13228 D26 0.01906 -0.00010 -0.00048 -0.00082 -0.00131 0.01775 D27 -3.13006 0.00002 -0.00256 0.00117 -0.00139 -3.13146 D28 -0.00888 0.00005 -0.00015 0.00088 0.00072 -0.00816 D29 3.13811 0.00004 -0.00019 0.00052 0.00033 3.13845 D30 -0.90932 0.00001 -0.01295 0.00206 -0.01089 -0.92021 D31 1.24789 -0.00008 -0.00940 -0.00283 -0.01223 1.23565 D32 -2.98846 0.00007 -0.01027 -0.00033 -0.01060 -2.99905 D33 -2.97124 0.00011 -0.01414 0.00514 -0.00900 -2.98024 D34 -0.81403 0.00003 -0.01060 0.00025 -0.01034 -0.82438 D35 1.23281 0.00018 -0.01146 0.00275 -0.00871 1.22410 D36 1.18727 -0.00030 -0.01240 -0.00017 -0.01257 1.17470 D37 -2.93871 -0.00039 -0.00886 -0.00506 -0.01391 -2.95263 D38 -0.89187 -0.00024 -0.00972 -0.00255 -0.01228 -0.90415 D39 1.29353 -0.00009 -0.00392 -0.00737 -0.01129 1.28224 D40 -0.78763 -0.00002 -0.00370 -0.00662 -0.01032 -0.79795 D41 -2.89134 0.00001 -0.00470 -0.00640 -0.01110 -2.90244 D42 -2.94095 -0.00022 -0.00218 -0.01207 -0.01425 -2.95520 D43 1.26107 -0.00015 -0.00196 -0.01132 -0.01328 1.24779 D44 -0.84265 -0.00013 -0.00296 -0.01110 -0.01406 -0.85670 D45 -0.82937 0.00001 -0.00315 -0.00676 -0.00991 -0.83928 D46 -2.91054 0.00008 -0.00293 -0.00601 -0.00894 -2.91948 D47 1.26893 0.00010 -0.00393 -0.00579 -0.00971 1.25922 D48 -3.02875 -0.00018 -0.01194 -0.00230 -0.01424 -3.04299 D49 0.11482 -0.00015 -0.01347 -0.00185 -0.01532 0.09950 D50 1.19051 0.00026 -0.01363 0.00276 -0.01088 1.17963 D51 -1.94910 0.00029 -0.01516 0.00321 -0.01196 -1.96106 D52 -0.92456 -0.00035 -0.01219 -0.00401 -0.01620 -0.94076 D53 2.21901 -0.00032 -0.01372 -0.00356 -0.01728 2.20173 D54 1.13104 -0.00000 0.00153 -0.00437 -0.00283 1.12821 D55 -0.96872 0.00004 0.00079 -0.00337 -0.00258 -0.97130 D56 -3.06237 0.00001 0.00221 -0.00462 -0.00240 -3.06478 D57 -1.03975 -0.00002 -0.00214 0.00018 -0.00196 -1.04171 D58 -3.13951 0.00002 -0.00288 0.00118 -0.00171 -3.14122 D59 1.05002 -0.00001 -0.00146 -0.00007 -0.00153 1.04849 D60 -3.11040 -0.00003 -0.00006 -0.00219 -0.00225 -3.11265 D61 1.07303 0.00002 -0.00081 -0.00119 -0.00200 1.07103 D62 -1.02062 -0.00001 0.00061 -0.00244 -0.00182 -1.02245 D63 1.87904 0.00015 -0.00113 -0.00493 -0.00606 1.87297 D64 -1.26092 0.00024 -0.00567 0.00106 -0.00461 -1.26554 D65 -2.23671 -0.00021 0.00273 -0.01068 -0.00795 -2.24466 D66 0.90651 -0.00013 -0.00181 -0.00469 -0.00650 0.90001 D67 -0.14811 -0.00014 -0.00034 -0.00781 -0.00815 -0.15626 D68 2.99511 -0.00005 -0.00489 -0.00182 -0.00670 2.98841 D69 0.00880 -0.00006 -0.00139 -0.00090 -0.00228 0.00652 D70 3.14084 -0.00000 -0.00132 -0.00013 -0.00144 3.13940 D71 -3.13469 -0.00009 0.00009 -0.00133 -0.00124 -3.13594 D72 -0.00264 -0.00003 0.00016 -0.00057 -0.00041 -0.00305 D73 3.13974 0.00002 0.00144 0.00072 0.00217 -3.14127 D74 0.00340 0.00001 0.00086 0.00208 0.00294 0.00634 D75 0.00002 0.00005 0.00001 0.00115 0.00115 0.00117 D76 -3.13633 0.00004 -0.00057 0.00250 0.00192 -3.13441 D77 3.13575 0.00005 0.00002 0.00021 0.00023 3.13598 D78 -0.00319 0.00004 -0.00043 0.00055 0.00012 -0.00307 D79 0.00357 -0.00001 -0.00005 -0.00055 -0.00060 0.00297 D80 -3.13537 -0.00001 -0.00050 -0.00021 -0.00070 -3.13607 D81 0.00147 -0.00003 -0.00027 -0.00058 -0.00085 0.00062 D82 -3.13997 -0.00002 0.00016 -0.00030 -0.00015 -3.14012 D83 3.13772 -0.00002 0.00034 -0.00197 -0.00163 3.13608 D84 -0.00373 -0.00002 0.00076 -0.00169 -0.00093 -0.00465 D85 0.00452 -0.00005 -0.00026 0.00019 -0.00007 0.00445 D86 -3.13404 0.00000 -0.00077 0.00103 0.00026 -3.13378 D87 3.13765 -0.00001 0.00106 0.00040 0.00146 3.13911 D88 -0.00090 0.00004 0.00054 0.00124 0.00178 0.00088 D89 -3.01734 -0.00003 -0.00120 -0.00237 -0.00357 -3.02090 D90 0.12488 -0.00004 -0.00171 -0.00316 -0.00487 0.12002 D91 0.13304 -0.00007 -0.00255 -0.00259 -0.00515 0.12790 D92 -3.00792 -0.00008 -0.00306 -0.00339 -0.00645 -3.01437 D93 -3.14149 -0.00001 0.00041 -0.00052 -0.00011 3.14159 D94 -0.00191 0.00003 -0.00024 0.00117 0.00093 -0.00098 D95 -0.00257 0.00000 0.00086 -0.00087 -0.00001 -0.00257 D96 3.13701 0.00004 0.00021 0.00082 0.00104 3.13804 D97 3.13907 0.00002 -0.00027 0.00108 0.00081 3.13988 D98 -0.00049 -0.00001 0.00039 -0.00063 -0.00024 -0.00072 D99 -0.00267 0.00002 -0.00068 0.00081 0.00012 -0.00255 D100 3.14096 -0.00002 -0.00003 -0.00090 -0.00093 3.14003 D101 -3.13605 -0.00002 -0.00076 -0.00068 -0.00143 -3.13748 D102 0.01414 -0.00001 -0.00147 0.00000 -0.00147 0.01267 D103 0.00492 -0.00000 -0.00025 0.00011 -0.00013 0.00479 D104 -3.12808 0.00000 -0.00097 0.00079 -0.00017 -3.12825 D105 3.13740 0.00001 0.00088 0.00046 0.00134 3.13875 D106 -0.00160 0.00001 0.00080 0.00005 0.00085 -0.00075 D107 -0.00358 -0.00000 0.00039 -0.00031 0.00008 -0.00350 D108 3.14060 -0.00001 0.00031 -0.00073 -0.00042 3.14018 D109 -0.00305 0.00000 -0.00008 0.00012 0.00004 -0.00300 D110 -3.14004 0.00000 -0.00021 0.00035 0.00014 -3.13990 D111 3.13007 -0.00000 0.00063 -0.00055 0.00008 3.13015 D112 -0.00693 -0.00000 0.00050 -0.00033 0.00018 -0.00675 D113 0.00039 0.00000 -0.00021 0.00027 0.00007 0.00045 D114 -3.13963 -0.00000 -0.00008 -0.00019 -0.00027 -3.13990 D115 3.13935 0.00001 -0.00012 0.00069 0.00057 3.13992 D116 -0.00066 0.00001 0.00001 0.00022 0.00023 -0.00043 D117 -0.00023 -0.00000 0.00027 -0.00017 0.00010 -0.00012 D118 -3.14005 0.00000 0.00014 0.00030 0.00044 -3.13961 D119 3.13678 -0.00000 0.00039 -0.00038 0.00001 3.13679 D120 -0.00304 0.00000 0.00026 0.00008 0.00034 -0.00270 D121 0.00155 -0.00000 -0.00013 -0.00003 -0.00016 0.00139 D122 3.14137 -0.00001 0.00001 -0.00050 -0.00049 3.14088 D123 3.14157 0.00000 -0.00025 0.00043 0.00018 -3.14143 D124 -0.00180 -0.00000 -0.00012 -0.00004 -0.00015 -0.00195 Item Value Threshold Converged? Maximum Force 0.000657 0.000002 NO RMS Force 0.000176 0.000001 NO Maximum Displacement 0.093002 0.000006 NO RMS Displacement 0.019950 0.000004 NO Predicted change in Energy=-2.757741D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747005 -1.605732 2.599255 2 9 0 -3.547693 -0.938759 1.741556 3 9 0 -6.935785 -0.951127 -1.477948 4 8 0 -0.784518 0.291669 -1.227800 5 7 0 -2.158737 1.990748 0.783967 6 7 0 1.556268 -1.043857 0.238562 7 7 0 -1.939528 2.721113 -0.330265 8 7 0 -3.761806 3.473790 0.759020 9 7 0 8.637817 0.837448 -1.731108 10 6 0 -1.502653 -0.195477 -0.120548 11 6 0 -0.870059 -1.556476 0.278699 12 6 0 -1.362996 0.812002 1.040348 13 6 0 -2.970883 -0.401484 -0.483725 14 6 0 -0.787501 -2.498840 -0.918731 15 6 0 0.487473 -1.376690 0.891199 16 6 0 -3.927924 -0.766443 0.455911 17 6 0 -3.417278 -0.230412 -1.791621 18 6 0 2.651878 -0.946842 1.065315 19 6 0 -5.262190 -0.957330 0.157924 20 6 0 -4.747488 -0.412021 -2.144432 21 6 0 -3.253354 2.441556 1.408924 22 6 0 2.397507 -1.214679 2.383057 23 6 0 -5.646026 -0.772801 -1.158038 24 6 0 3.945877 -0.571161 0.487060 25 6 0 -2.925851 3.598103 -0.296827 26 6 0 5.122560 -0.593596 1.243835 27 6 0 4.011977 -0.180418 -0.854554 28 6 0 6.331426 -0.231436 0.682282 29 6 0 5.215612 0.182719 -1.428239 30 6 0 6.383555 0.159556 -0.660142 31 6 0 7.629802 0.532186 -1.245565 32 1 0 -1.526450 -1.984890 1.036447 33 1 0 -0.316870 1.102412 1.117092 34 1 0 -1.687806 0.391117 1.986682 35 1 0 -0.110949 -2.090251 -1.665326 36 1 0 -1.769703 -2.633528 -1.368486 37 1 0 -0.414603 -3.471669 -0.603747 38 1 0 -1.023109 1.228232 -1.326329 39 1 0 -2.693662 0.046508 -2.543356 40 1 0 -5.969640 -1.235847 0.923427 41 1 0 -5.086048 -0.278893 -3.160903 42 1 0 -3.627769 1.998986 2.316641 43 1 0 3.074255 -1.200996 3.219969 44 1 0 -3.037823 4.351253 -1.058558 45 1 0 5.099044 -0.903589 2.278609 46 1 0 3.103578 -0.164788 -1.437772 47 1 0 7.235067 -0.253257 1.273642 48 1 0 5.257602 0.484707 -2.464621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430004 0.000000 3 F 8.722234 4.673813 0.000000 4 O 4.537846 4.238651 6.280541 0.000000 5 N 4.967220 3.380560 6.049056 2.970279 0.000000 6 N 2.558023 5.321696 8.664293 3.068082 4.827790 7 N 5.875469 4.502588 6.305958 2.835809 1.350185 8 N 7.036859 4.525684 5.887109 4.789320 2.184002 9 N 9.326633 12.794567 15.678015 9.451539 11.145460 10 C 3.800935 2.863928 5.650881 1.406783 2.455234 11 C 2.828835 3.113077 6.343917 2.385895 3.807727 12 C 3.567595 2.886132 6.364465 2.397890 1.445122 13 C 4.977718 2.360773 4.124443 2.411286 2.826552 14 C 3.940632 4.138796 6.364710 2.807574 4.993583 15 C 1.742777 4.146982 7.803764 2.981869 4.284106 16 C 5.210883 1.351722 3.580663 3.719608 3.292377 17 C 6.205848 3.605843 3.605234 2.742605 3.626449 18 C 2.532913 6.236349 9.919248 4.312900 5.643634 19 C 6.518508 2.334038 2.340307 4.850750 4.326028 20 C 7.356424 4.100959 2.350208 4.128017 4.588077 21 C 5.813803 3.409371 5.779673 4.203508 1.338650 22 C 1.709918 5.986072 10.103819 5.043081 5.795793 23 C 7.462029 3.583042 1.340754 4.977170 4.854871 24 C 3.970451 7.606739 11.064185 5.105082 6.627054 25 C 6.996932 5.012466 6.178196 4.047780 2.083307 26 C 4.691168 8.691383 12.366876 6.464228 7.740000 27 C 4.961890 8.028914 10.992547 4.834102 6.743621 28 C 6.062115 9.960892 13.461183 7.386388 8.776749 29 C 6.275963 9.386204 12.204284 6.004466 7.908468 30 C 6.746154 10.276387 13.390565 7.191729 8.854912 31 C 8.168612 11.662889 14.642765 8.417776 10.102570 32 H 2.784732 2.382643 6.054069 3.295452 4.033514 33 H 3.265376 3.872280 7.400087 2.524781 2.071856 34 H 3.207952 2.299530 6.430130 3.340466 2.055996 35 H 4.376928 4.974333 6.921785 2.513696 5.181412 36 H 4.809694 3.963061 5.434231 3.089848 5.115500 37 H 3.884621 4.661794 7.045791 3.832623 5.899641 38 H 5.155082 4.525626 6.303358 0.971485 2.514843 39 H 6.404259 4.478905 4.486198 2.331442 3.890668 40 H 6.932426 2.573601 2.604055 5.817780 4.995332 41 H 8.304482 5.180353 2.589549 4.750324 5.411324 42 H 5.675606 2.994575 5.834813 4.854077 2.123019 43 H 2.442374 6.790042 11.060460 6.074606 6.595874 44 H 7.949226 6.007066 6.594333 4.646101 3.120846 45 H 4.419961 8.663470 12.607581 6.952687 7.955283 46 H 4.891558 7.412595 10.070191 3.920425 6.105278 47 H 6.758801 10.814655 14.452381 8.418308 9.670517 48 H 7.096355 9.861612 12.317217 6.170430 8.235507 6 7 8 9 10 6 N 0.000000 7 N 5.169057 0.000000 8 N 6.997279 2.252501 0.000000 9 N 7.587308 10.834702 12.919043 0.000000 10 C 3.194637 2.956576 4.397832 10.319398 0.000000 11 C 2.480212 4.451108 5.822068 10.008491 1.553026 12 C 3.550940 2.419850 3.594239 10.377758 1.543437 13 C 4.629194 3.292090 4.145807 11.741075 1.526445 14 C 2.991581 5.377859 6.879945 10.031320 2.540476 15 C 1.295776 4.916737 6.449884 8.843472 2.525767 16 C 5.495504 4.090824 4.254297 12.855091 2.557390 17 C 5.433184 3.609820 4.510607 12.102449 2.541553 18 C 1.375970 6.040078 7.795585 6.843620 4.385311 19 C 6.819484 4.980899 4.716704 14.142131 3.846048 20 C 6.768694 4.581743 4.949861 13.449847 3.830398 21 C 6.053951 2.197514 1.321516 12.402940 3.515421 22 C 2.309919 6.454645 7.909259 7.751067 4.745320 23 C 7.341458 5.160501 5.025826 14.385739 4.310131 24 C 2.448555 6.793017 8.708844 5.377615 5.495162 25 C 6.474861 1.320251 1.352437 11.974840 4.055591 26 C 3.732525 7.958528 9.783181 4.822365 6.775949 27 C 2.823284 6.641850 8.740054 4.816928 5.563285 28 C 4.864057 8.840333 10.752113 3.505196 7.875191 29 C 4.203988 7.671051 9.808634 3.497411 6.854793 30 C 5.055548 8.714591 10.766918 2.586156 7.912616 31 C 6.447818 9.859070 11.934829 1.159754 9.230217 32 H 3.320439 4.917825 5.905164 10.905837 2.131010 33 H 2.981096 2.710729 4.197527 9.400471 2.149965 34 H 3.954628 3.295525 3.912992 10.983608 2.195174 35 H 2.738493 5.317454 7.082708 9.225868 2.813068 36 H 4.021410 5.457007 6.767133 10.977050 2.751865 37 H 3.238532 6.383631 7.829451 10.088892 3.485795 38 H 3.776832 2.015108 4.109948 9.677296 1.926349 39 H 5.195177 3.552465 4.877794 11.388053 2.710546 40 H 7.559444 5.785419 5.204060 14.990760 4.703852 41 H 7.500793 5.187787 5.585879 13.843229 4.700153 42 H 6.360152 3.221449 2.149232 12.968347 3.907898 43 H 3.349294 7.288699 8.639539 7.721505 5.754843 44 H 7.203847 2.096192 2.144221 12.211459 4.889721 45 H 4.090566 8.335837 9.999263 5.624229 7.059730 46 H 2.444795 5.915058 8.074567 5.631902 4.790969 47 H 5.826251 9.777147 11.622691 3.490826 8.848439 48 H 4.831519 7.832986 10.033753 3.476826 7.187376 11 12 13 14 15 11 C 0.000000 12 C 2.536293 0.000000 13 C 2.515702 2.525994 0.000000 14 C 1.526009 3.889840 3.058642 0.000000 15 C 1.500125 2.869992 3.847294 2.482061 0.000000 16 C 3.163241 3.067884 1.389978 3.840976 4.478573 17 C 3.540196 3.650581 1.392525 3.580981 4.874275 18 C 3.659844 4.383305 5.857677 4.263152 2.213534 19 C 4.434453 4.371833 2.443515 4.853687 5.811384 20 C 4.713364 4.805813 2.431951 4.640976 6.127844 21 C 4.789756 2.522846 3.427066 5.992155 5.370366 22 C 3.901556 4.477911 6.139979 4.763943 2.429016 23 C 5.048586 5.068417 2.783696 5.161564 6.494911 24 C 4.920112 5.513928 6.986615 5.300666 3.573900 25 C 5.579175 3.463078 4.004204 6.490918 6.149045 26 C 6.145739 6.639243 8.277995 6.575368 4.713981 27 C 5.197313 5.784970 6.996193 5.330496 4.111063 28 C 7.333485 7.773102 9.376644 7.640909 5.958778 29 C 6.555443 7.054645 8.261484 6.594522 5.492436 30 C 7.512729 7.957789 9.372908 7.652318 6.287327 31 C 8.884454 9.283002 10.668959 8.952370 7.695611 32 H 1.090216 2.801667 2.627639 2.152420 2.108766 33 H 2.842289 1.088397 3.445011 4.163542 2.616093 34 H 2.716437 1.085446 2.894376 4.195691 3.009495 35 H 2.154158 4.160693 3.525244 1.087231 2.720864 36 H 2.163936 4.223691 2.684709 1.088642 3.432297 37 H 2.157340 4.685332 3.996875 1.088423 2.727186 38 H 3.217784 2.426918 2.675776 3.756689 3.739640 39 H 3.722778 3.898665 2.125942 3.570945 4.892983 40 H 5.150165 5.042670 3.415959 5.642983 6.458729 41 H 5.589064 5.718538 3.414122 5.332260 6.977738 42 H 4.939583 2.857805 3.746438 6.226169 5.510198 43 H 4.933057 5.337800 7.134443 5.807444 3.485037 44 H 6.433407 4.442607 4.787841 7.211607 7.002757 45 H 6.328988 6.799596 8.544374 6.886162 4.838937 46 H 4.546741 5.200527 6.153480 4.567023 3.706321 47 H 8.269302 8.666943 10.357207 8.614566 6.851160 48 H 7.017154 7.498283 8.509833 6.916256 6.122128 16 17 18 19 20 16 C 0.000000 17 C 2.366324 0.000000 18 C 6.610425 6.746110 0.000000 19 C 1.380398 2.780798 7.965924 0.000000 20 C 2.749379 1.388135 8.083262 2.421389 0.000000 21 C 3.413874 4.172501 6.816970 4.141600 4.796006 22 C 6.627661 7.225541 1.368534 7.980502 8.496669 23 C 2.357275 2.379692 8.592368 1.383162 1.382211 24 C 7.876284 7.715215 1.466270 9.222036 9.084309 25 C 4.540928 4.139255 7.322773 5.139772 4.776306 26 C 9.086361 9.070541 2.502183 10.447705 10.437010 27 C 8.068629 7.488285 2.474504 9.361563 8.856955 28 C 10.275785 10.057705 3.767970 11.628148 11.435265 29 C 9.383773 8.650406 3.750527 10.658329 10.006499 30 C 10.412956 9.873633 4.257550 11.727747 11.244107 31 C 11.754255 11.086826 5.683962 13.053425 12.445755 32 H 2.754762 3.827714 4.305439 3.972837 4.792390 33 H 4.119404 4.455284 3.607712 5.442310 5.706262 34 H 2.949802 4.201540 4.633778 4.235432 5.203152 35 H 4.563049 3.795624 4.049320 5.580595 4.954140 36 H 3.387086 2.944234 5.321529 4.163776 3.795312 37 H 4.559008 4.575243 4.308576 5.513723 5.523500 38 H 3.948805 2.841862 4.894532 4.994947 4.150990 39 H 3.343635 1.079542 6.525645 3.860303 2.141866 40 H 2.146512 3.859655 8.627527 1.078912 3.403543 41 H 3.828877 2.159185 8.842091 3.392037 1.079610 42 H 3.346641 4.678924 7.048239 4.008890 5.193062 43 H 7.540516 8.258212 2.210324 8.884358 9.517298 44 H 5.410796 4.655429 8.059364 5.882916 5.175988 45 H 9.210168 9.462963 2.731772 10.576169 10.805514 46 H 7.306849 6.530779 2.661031 8.553388 7.886681 47 H 11.204661 11.084620 4.640052 12.566701 12.461544 48 H 9.719505 8.730284 4.615146 10.937241 10.050297 21 22 23 24 25 21 C 0.000000 22 C 6.800678 0.000000 23 C 4.758809 8.799604 0.000000 24 C 7.858450 2.531081 9.734044 0.000000 25 C 2.086731 7.660469 5.219755 8.075759 0.000000 26 C 8.910406 3.018192 11.034652 1.399212 9.204395 27 C 8.048796 3.762756 9.680911 1.398920 7.919705 28 C 9.977019 4.397172 12.130096 2.417513 10.065843 29 C 9.212776 4.941702 10.906934 2.418457 8.901032 30 C 10.117241 5.199823 12.075927 2.791468 9.930792 31 C 11.363763 6.602677 13.340100 4.217899 11.032759 32 H 4.765959 4.219482 4.822430 5.678629 5.908109 33 H 3.240588 3.786743 6.090365 4.622640 3.877424 34 H 2.643681 4.407434 5.187627 5.908741 4.126975 35 H 6.313715 4.842353 5.712276 4.837172 6.492598 36 H 5.972580 5.783844 4.304936 6.353288 6.427936 37 H 6.861165 4.682197 5.912606 5.349448 7.508811 38 H 3.731991 5.606066 5.040220 5.587220 3.208830 39 H 4.655108 7.195842 3.362563 7.324508 4.208876 40 H 4.597522 8.493534 2.156764 9.947346 5.841296 41 H 5.625205 9.360277 2.137519 9.745190 5.282091 42 H 1.077035 6.829055 4.881553 8.204458 3.143259 43 H 7.522414 1.076382 9.766965 2.936871 8.449881 44 H 3.127597 8.506888 5.750527 8.682809 1.077037 45 H 9.039298 2.721394 11.282029 2.156375 9.554948 46 H 7.436887 4.024865 8.775164 2.139996 7.198272 47 H 10.829927 5.055405 13.118901 3.396844 10.979235 48 H 9.553532 5.879459 11.053397 3.398220 9.020059 26 27 28 29 30 26 C 0.000000 27 C 2.409844 0.000000 28 C 1.381253 2.782861 0.000000 29 C 2.784117 1.381927 2.422987 0.000000 30 C 2.404677 2.403698 1.399176 1.398070 0.000000 31 C 3.708202 3.708013 2.446526 2.446183 1.426431 32 H 6.796179 6.124229 8.058924 7.498575 8.369304 33 H 5.699114 4.926657 6.794708 6.158970 6.995944 34 H 6.921167 6.394278 8.148442 7.704693 8.497420 35 H 6.171937 4.615553 7.104270 5.796107 6.946265 36 H 7.647799 6.301563 8.695056 7.531896 8.647467 37 H 6.508229 5.521762 7.593543 6.762667 7.707395 38 H 6.906088 5.249663 7.762367 6.326542 7.512959 39 H 8.708954 6.918753 9.588233 7.988658 9.271200 40 H 11.115397 10.193518 12.344360 11.517488 12.532209 41 H 11.122789 9.386319 12.047034 10.456549 11.747248 42 H 9.189159 8.554062 10.335931 9.773860 10.605250 43 H 2.910256 4.303794 4.241352 5.301502 5.278051 44 H 9.815519 8.383158 10.574233 9.253786 10.319469 45 H 1.080466 3.394319 2.125751 3.864503 3.378831 46 H 3.383959 1.079618 3.862392 2.140454 3.386467 47 H 2.139955 3.863009 1.080162 3.401240 2.152906 48 H 3.864404 2.141562 3.401317 1.080299 2.151660 31 32 33 34 35 31 C 0.000000 32 H 9.766280 0.000000 33 H 8.310049 3.316779 0.000000 34 H 9.863323 2.564057 1.772454 0.000000 35 H 8.183679 3.051938 4.239971 4.688371 0.000000 36 H 9.919050 2.502720 4.716574 4.518001 1.770517 37 H 9.008621 2.477288 4.888053 4.822083 1.768467 38 H 8.681238 4.019978 2.546549 3.481181 3.458220 39 H 10.416049 4.278312 4.490318 4.653144 3.465124 40 H 13.884354 4.507302 6.120357 4.702300 6.461881 41 H 12.884845 5.761849 6.553953 6.204401 5.501761 42 H 11.898475 4.682488 3.633843 2.541175 6.704173 43 H 6.610441 5.152548 4.607333 5.170401 5.899357 44 H 11.332188 6.842515 4.763613 5.174815 7.101249 45 H 4.570119 6.827104 5.891119 6.915404 6.641296 46 H 4.583604 5.556230 4.453379 5.915511 3.753981 47 H 2.668171 8.934148 7.674249 8.974481 8.122563 48 H 2.667525 8.023699 6.654695 8.249942 6.007547 36 37 38 39 40 36 H 0.000000 37 H 1.767371 0.000000 38 H 3.933494 4.793900 0.000000 39 H 3.068650 4.618849 2.380835 0.000000 40 H 4.984561 6.179773 5.966679 4.939134 0.000000 41 H 4.444683 6.209288 4.705800 2.492139 4.286986 42 H 6.204253 6.984351 4.544177 5.320178 4.229604 43 H 6.824222 5.652336 6.584708 8.248700 9.330989 44 H 7.105727 8.263550 3.726129 4.566608 6.613585 45 H 7.967037 6.730774 7.417614 9.213051 11.156284 46 H 5.463364 4.899864 4.356888 5.905502 9.436403 47 H 9.681550 8.508832 8.783629 10.641382 13.245846 48 H 7.765817 7.161681 6.426186 7.963719 11.852853 41 42 43 44 45 41 H 0.000000 42 H 6.108912 0.000000 43 H 10.399825 7.481511 0.000000 44 H 5.482092 4.156100 9.300042 0.000000 45 H 11.563504 9.196936 2.252638 10.244934 0.000000 46 H 8.369717 8.005533 4.771702 7.632512 4.282429 47 H 13.094874 11.142785 4.690283 11.496650 2.448568 48 H 10.395142 10.203103 6.318478 9.259658 4.944769 46 47 48 46 H 0.000000 47 H 4.942549 0.000000 48 H 2.473071 4.292967 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890882 0.0624534 0.0603606 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2681219372 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2283074477 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-61792.chk" B after Tr= 0.001052 -0.002867 -0.002881 Rot= 1.000000 0.000253 -0.000033 -0.000091 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= 40759788. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3153 2854. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2227 2030. Error on total polarization charges = 0.01062 SCF Done: E(RPW6B95D3) = -1797.55943683 A.U. after 10 cycles NFock= 10 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 -0.000230452 0.000010382 0.000022641 2 9 -0.000047044 0.000037866 0.000178064 3 9 0.000320258 0.000043415 0.000100701 4 8 -0.000195137 -0.000321713 0.000117958 5 7 0.000035893 -0.000398665 0.000176256 6 7 -0.000057137 -0.000225206 0.000409489 7 7 -0.000350435 0.000296194 0.000189130 8 7 0.000608468 -0.000424464 -0.000187427 9 7 -0.000157603 -0.000182832 0.000477114 10 6 0.000272356 -0.000089505 -0.000245174 11 6 0.000057445 0.000097082 -0.000022319 12 6 -0.000084218 0.000170871 -0.000078656 13 6 -0.000034250 0.000043367 -0.000178923 14 6 0.000017089 0.000039274 -0.000176616 15 6 0.000226534 0.000012778 -0.000238621 16 6 -0.000036106 0.000078395 0.000018130 17 6 0.000100124 0.000045690 0.000219337 18 6 -0.000125386 0.000180033 -0.000108208 19 6 0.000113308 0.000008364 -0.000034206 20 6 0.000000784 -0.000060734 0.000130731 21 6 -0.000059247 0.000232933 0.000030996 22 6 0.000169917 -0.000074473 0.000043717 23 6 -0.000431782 -0.000026113 -0.000242009 24 6 0.000167643 -0.000036372 -0.000050944 25 6 -0.000365340 0.000367011 -0.000164192 26 6 -0.000050492 0.000123549 -0.000249031 27 6 -0.000047917 -0.000053818 0.000057150 28 6 -0.000403886 -0.000040687 -0.000148705 29 6 0.000114257 -0.000081695 0.000369189 30 6 0.000242566 -0.000076579 0.000348783 31 6 0.000163806 0.000347042 -0.000920668 32 1 0.000122750 -0.000218371 0.000046046 33 1 0.000046440 -0.000024717 0.000013790 34 1 -0.000117399 -0.000093118 -0.000019954 35 1 -0.000045948 0.000041815 0.000151235 36 1 -0.000088451 0.000007036 -0.000021351 37 1 0.000016170 -0.000029951 -0.000007936 38 1 0.000153637 0.000248188 -0.000108281 39 1 0.000107369 -0.000017242 0.000021691 40 1 -0.000009295 0.000002882 -0.000049364 41 1 -0.000048377 0.000009798 0.000043163 42 1 -0.000072415 -0.000016385 0.000081922 43 1 0.000007348 0.000013574 -0.000061491 44 1 -0.000009348 0.000041173 -0.000013667 45 1 -0.000036621 -0.000028893 0.000102295 46 1 -0.000119799 -0.000035339 0.000060713 47 1 0.000079106 0.000034993 -0.000069821 48 1 0.000080818 0.000023164 -0.000012679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000920668 RMS 0.000186715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000813936 RMS 0.000135461 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= -1.54D-05 DEPred=-2.76D-05 R= 5.60D-01 TightC=F SS= 1.41D+00 RLast= 6.82D-02 DXNew= 8.4853D-01 2.0454D-01 Trust test= 5.60D-01 RLast= 6.82D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00238 0.00290 0.00391 0.00441 0.00679 Eigenvalues --- 0.01010 0.01185 0.01324 0.01454 0.01651 Eigenvalues --- 0.01720 0.01734 0.01780 0.01838 0.02024 Eigenvalues --- 0.02107 0.02120 0.02169 0.02184 0.02192 Eigenvalues --- 0.02222 0.02224 0.02227 0.02230 0.02256 Eigenvalues --- 0.02261 0.02272 0.02285 0.02287 0.02313 Eigenvalues --- 0.02314 0.02325 0.02337 0.02420 0.02525 Eigenvalues --- 0.02566 0.02597 0.02969 0.03949 0.04473 Eigenvalues --- 0.04802 0.05451 0.05674 0.05728 0.05771 Eigenvalues --- 0.05918 0.06468 0.07588 0.09157 0.12631 Eigenvalues --- 0.14142 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16097 0.16128 0.16807 Eigenvalues --- 0.16949 0.17501 0.18563 0.21980 0.22153 Eigenvalues --- 0.22373 0.22944 0.23295 0.23616 0.23789 Eigenvalues --- 0.24043 0.24246 0.24614 0.24807 0.24952 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25460 Eigenvalues --- 0.26387 0.27118 0.28818 0.29621 0.29919 Eigenvalues --- 0.30045 0.31382 0.32698 0.33710 0.34551 Eigenvalues --- 0.34943 0.34972 0.35015 0.35296 0.35455 Eigenvalues --- 0.35859 0.35924 0.35939 0.35988 0.36038 Eigenvalues --- 0.36078 0.36147 0.36190 0.36354 0.36468 Eigenvalues --- 0.36513 0.38719 0.41420 0.42128 0.42889 Eigenvalues --- 0.43514 0.43701 0.44914 0.46079 0.46394 Eigenvalues --- 0.47225 0.47346 0.47975 0.48028 0.48325 Eigenvalues --- 0.48447 0.48801 0.48880 0.49670 0.52653 Eigenvalues --- 0.53041 0.53737 0.55374 0.57206 0.59637 Eigenvalues --- 0.61761 0.65943 1.28850 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-3.66029237D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.69956 0.68293 -0.12784 -0.25466 Iteration 1 RMS(Cart)= 0.01398062 RMS(Int)= 0.00002475 Iteration 2 RMS(Cart)= 0.00005741 RMS(Int)= 0.00000224 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29337 0.00002 -0.00113 0.00040 -0.00072 3.29265 R2 3.23128 0.00023 -0.00133 0.00122 -0.00011 3.23117 R3 2.55438 0.00015 -0.00119 0.00089 -0.00031 2.55408 R4 2.53366 -0.00034 0.00166 -0.00128 0.00038 2.53404 R5 2.65843 -0.00005 0.00180 -0.00178 0.00003 2.65846 R6 1.83584 0.00021 -0.00004 0.00022 0.00018 1.83602 R7 2.55148 0.00031 0.00061 -0.00068 -0.00007 2.55141 R8 2.73089 0.00019 0.00065 0.00009 0.00074 2.73163 R9 2.52968 0.00001 -0.00124 0.00106 -0.00019 2.52950 R10 2.44866 -0.00035 0.00136 -0.00113 0.00023 2.44889 R11 2.60021 -0.00021 0.00095 -0.00123 -0.00027 2.59993 R12 2.49491 0.00004 -0.00039 0.00048 0.00009 2.49500 R13 2.49730 -0.00016 0.00192 -0.00183 0.00009 2.49740 R14 2.55574 -0.00035 0.00089 -0.00121 -0.00032 2.55542 R15 2.19162 -0.00039 0.00047 -0.00054 -0.00007 2.19155 R16 2.93479 0.00020 -0.00003 -0.00065 -0.00068 2.93412 R17 2.91667 0.00006 -0.00022 0.00044 0.00022 2.91689 R18 2.88456 -0.00011 0.00016 -0.00044 -0.00028 2.88429 R19 2.88374 -0.00001 0.00040 -0.00071 -0.00031 2.88343 R20 2.83482 0.00003 0.00043 -0.00054 -0.00011 2.83471 R21 2.06021 0.00005 -0.00072 0.00059 -0.00014 2.06007 R22 2.05677 0.00004 -0.00021 0.00021 -0.00000 2.05677 R23 2.05120 0.00005 -0.00014 0.00031 0.00018 2.05137 R24 2.62668 0.00012 0.00003 0.00038 0.00041 2.62709 R25 2.63149 -0.00029 0.00061 -0.00113 -0.00052 2.63097 R26 2.05457 -0.00012 0.00020 -0.00026 -0.00006 2.05451 R27 2.05724 0.00009 -0.00026 0.00039 0.00014 2.05737 R28 2.05682 0.00003 -0.00015 0.00021 0.00006 2.05688 R29 2.60857 0.00001 0.00011 0.00003 0.00014 2.60871 R30 2.62319 0.00005 0.00020 0.00002 0.00022 2.62341 R31 2.04004 0.00005 -0.00023 0.00030 0.00007 2.04011 R32 2.58615 0.00001 -0.00003 0.00021 0.00018 2.58633 R33 2.77085 0.00003 0.00004 -0.00015 -0.00011 2.77074 R34 2.61380 0.00001 0.00001 -0.00022 -0.00021 2.61358 R35 2.03885 -0.00003 0.00012 -0.00019 -0.00007 2.03878 R36 2.61200 -0.00012 0.00008 -0.00036 -0.00027 2.61172 R37 2.04017 -0.00002 0.00009 -0.00020 -0.00010 2.04007 R38 2.03530 0.00009 -0.00007 0.00010 0.00002 2.03533 R39 2.03407 -0.00004 0.00022 -0.00033 -0.00011 2.03395 R40 2.64413 -0.00019 0.00081 -0.00086 -0.00005 2.64408 R41 2.64358 -0.00022 0.00096 -0.00149 -0.00053 2.64304 R42 2.03530 0.00005 0.00016 -0.00019 -0.00002 2.03528 R43 2.61019 -0.00001 -0.00013 0.00024 0.00011 2.61030 R44 2.04178 0.00011 -0.00045 0.00049 0.00005 2.04183 R45 2.61146 0.00009 -0.00034 0.00063 0.00028 2.61175 R46 2.04018 0.00007 -0.00038 0.00052 0.00014 2.04033 R47 2.64406 -0.00016 0.00083 -0.00115 -0.00032 2.64373 R48 2.04121 0.00003 -0.00010 0.00007 -0.00003 2.04118 R49 2.64197 -0.00019 0.00053 -0.00068 -0.00015 2.64182 R50 2.04147 0.00002 -0.00005 -0.00004 -0.00008 2.04139 R51 2.69556 0.00023 -0.00090 0.00115 0.00025 2.69582 A1 1.56057 -0.00005 0.00097 -0.00095 0.00002 1.56059 A2 1.86324 0.00037 -0.00013 0.00024 0.00011 1.86335 A3 2.09236 0.00049 0.00052 0.00017 0.00069 2.09305 A4 1.91331 -0.00032 0.00054 -0.00082 -0.00027 1.91304 A5 2.26806 -0.00016 -0.00099 0.00058 -0.00041 2.26765 A6 1.95223 0.00023 -0.00088 0.00066 -0.00021 1.95201 A7 1.78967 0.00031 0.00104 -0.00117 -0.00013 1.78954 A8 1.79048 0.00044 0.00112 -0.00171 -0.00058 1.78989 A9 1.87326 -0.00021 0.00163 -0.00344 -0.00182 1.87144 A10 1.89629 0.00021 0.00084 -0.00091 -0.00008 1.89621 A11 1.92888 0.00003 0.00103 -0.00107 -0.00004 1.92884 A12 1.91965 0.00013 -0.00162 0.00330 0.00168 1.92133 A13 1.91207 0.00017 0.00040 0.00069 0.00109 1.91317 A14 1.93273 -0.00032 -0.00217 0.00130 -0.00086 1.93186 A15 1.94066 -0.00022 0.00210 -0.00301 -0.00091 1.93975 A16 1.94824 0.00007 0.00073 -0.00049 0.00023 1.94847 A17 1.85231 0.00015 -0.00110 0.00222 0.00112 1.85343 A18 1.92350 0.00011 0.00090 -0.00100 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2.11669 0.00004 -0.00066 0.00037 -0.00030 2.11638 A38 2.17921 0.00000 0.00090 -0.00083 0.00006 2.17927 A39 2.07459 0.00016 -0.00071 0.00107 0.00036 2.07496 A40 2.04832 -0.00005 0.00057 -0.00069 -0.00011 2.04821 A41 2.16024 -0.00011 0.00013 -0.00038 -0.00025 2.15999 A42 2.12920 0.00002 -0.00008 0.00008 -0.00001 2.12919 A43 2.06084 -0.00011 0.00185 -0.00143 0.00042 2.06126 A44 2.09313 0.00008 -0.00177 0.00135 -0.00042 2.09271 A45 2.00067 -0.00006 0.00048 -0.00044 0.00003 2.00070 A46 2.07579 -0.00016 0.00144 -0.00156 -0.00012 2.07567 A47 2.20671 0.00022 -0.00191 0.00201 0.00009 2.20680 A48 2.04335 0.00008 -0.00064 0.00063 -0.00001 2.04334 A49 2.11335 -0.00000 -0.00027 0.00023 -0.00004 2.11332 A50 2.12647 -0.00008 0.00091 -0.00086 0.00005 2.12652 A51 2.06657 0.00005 -0.00062 0.00056 -0.00006 2.06651 A52 2.12195 0.00003 -0.00058 0.00047 -0.00011 2.12185 A53 2.09466 -0.00008 0.00120 -0.00103 0.00017 2.09483 A54 1.92630 -0.00004 -0.00113 0.00169 0.00055 1.92685 A55 2.14045 0.00007 0.00030 0.00013 0.00042 2.14087 A56 2.21641 -0.00003 0.00082 -0.00179 -0.00097 2.21544 A57 1.92401 -0.00008 -0.00037 0.00029 -0.00008 1.92393 A58 2.10770 0.00009 -0.00040 0.00028 -0.00012 2.10758 A59 2.25147 -0.00000 0.00078 -0.00058 0.00020 2.25167 A60 2.06715 0.00002 -0.00035 0.00020 -0.00015 2.06700 A61 2.08264 0.00007 -0.00069 0.00064 -0.00004 2.08260 A62 2.13340 -0.00009 0.00104 -0.00084 0.00019 2.13359 A63 2.12322 0.00021 -0.00153 0.00186 0.00033 2.12355 A64 2.08459 -0.00016 0.00140 -0.00146 -0.00006 2.08453 A65 2.07538 -0.00005 0.00014 -0.00041 -0.00027 2.07511 A66 2.00478 -0.00039 -0.00160 0.00205 0.00046 2.00524 A67 2.12264 0.00020 0.00049 -0.00064 -0.00016 2.12248 A68 2.15575 0.00018 0.00111 -0.00141 -0.00030 2.15545 A69 2.10821 0.00001 -0.00021 0.00038 0.00017 2.10838 A70 2.09935 -0.00004 0.00058 -0.00066 -0.00008 2.09927 A71 2.07560 0.00003 -0.00037 0.00027 -0.00009 2.07551 A72 2.10910 -0.00004 0.00074 -0.00066 0.00008 2.10918 A73 2.07415 -0.00010 0.00149 -0.00159 -0.00010 2.07405 A74 2.09993 0.00015 -0.00223 0.00225 0.00002 2.09995 A75 2.08971 0.00014 -0.00078 0.00094 0.00017 2.08988 A76 2.09936 0.00004 -0.00106 0.00114 0.00009 2.09945 A77 2.09410 -0.00018 0.00183 -0.00208 -0.00025 2.09385 A78 2.08885 0.00017 -0.00160 0.00184 0.00025 2.08909 A79 2.10084 -0.00000 -0.00020 0.00018 -0.00003 2.10081 A80 2.09350 -0.00017 0.00180 -0.00202 -0.00022 2.09328 A81 2.09511 -0.00024 0.00171 -0.00210 -0.00039 2.09472 A82 2.09360 0.00027 -0.00037 0.00079 0.00042 2.09402 A83 2.09447 -0.00003 -0.00133 0.00130 -0.00003 2.09444 A84 3.15120 -0.00081 -0.00587 -0.00448 -0.01035 3.14085 A85 3.14116 0.00004 0.00063 -0.00010 0.00052 3.14168 D1 0.00480 0.00002 0.00107 -0.00136 -0.00029 0.00451 D2 -3.13403 0.00005 -0.00372 0.00446 0.00075 -3.13328 D3 -0.00499 0.00000 -0.00106 0.00127 0.00020 -0.00479 D4 3.13356 -0.00001 0.00014 -0.00003 0.00011 3.13366 D5 -2.88907 0.00005 -0.00563 0.00592 0.00029 -2.88878 D6 -0.81393 0.00020 -0.00619 0.00742 0.00123 -0.81270 D7 1.30994 -0.00005 -0.00768 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3.13253 D26 0.01775 -0.00002 0.00088 -0.00150 -0.00062 0.01713 D27 -3.13146 0.00000 -0.00251 0.00181 -0.00069 -3.13215 D28 -0.00816 -0.00001 -0.00058 0.00065 0.00007 -0.00809 D29 3.13845 0.00002 -0.00073 0.00105 0.00032 3.13876 D30 -0.92021 0.00004 -0.00103 -0.00342 -0.00445 -0.92466 D31 1.23565 0.00007 0.00219 -0.00728 -0.00509 1.23056 D32 -2.99905 0.00007 0.00071 -0.00505 -0.00434 -3.00340 D33 -2.98024 -0.00016 -0.00208 -0.00215 -0.00423 -2.98447 D34 -0.82438 -0.00013 0.00114 -0.00600 -0.00486 -0.82924 D35 1.22410 -0.00013 -0.00034 -0.00377 -0.00412 1.21998 D36 1.17470 0.00004 0.00140 -0.00635 -0.00495 1.16975 D37 -2.95263 0.00007 0.00461 -0.01021 -0.00559 -2.95821 D38 -0.90415 0.00008 0.00313 -0.00797 -0.00484 -0.90899 D39 1.28224 0.00021 0.00251 0.00576 0.00828 1.29052 D40 -0.79795 0.00000 0.00215 0.00509 0.00724 -0.79071 D41 -2.90244 0.00006 0.00107 0.00590 0.00697 -2.89547 D42 -2.95520 0.00015 0.00404 0.00295 0.00699 -2.94821 D43 1.24779 -0.00006 0.00368 0.00228 0.00596 1.25375 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-1.02245 0.00002 -0.00030 -0.00050 -0.00080 -1.02325 D63 1.87297 0.00002 -0.00118 -0.00488 -0.00607 1.86691 D64 -1.26554 0.00006 -0.00651 0.00160 -0.00490 -1.27044 D65 -2.24466 -0.00013 0.00269 -0.00984 -0.00716 -2.25181 D66 0.90001 -0.00010 -0.00264 -0.00336 -0.00599 0.89402 D67 -0.15626 -0.00014 0.00036 -0.00789 -0.00753 -0.16379 D68 2.98841 -0.00010 -0.00497 -0.00140 -0.00637 2.98204 D69 0.00652 0.00002 -0.00078 -0.00020 -0.00098 0.00554 D70 3.13940 -0.00002 -0.00150 0.00016 -0.00133 3.13807 D71 -3.13594 0.00007 0.00142 -0.00048 0.00093 -3.13500 D72 -0.00305 0.00003 0.00069 -0.00011 0.00058 -0.00247 D73 -3.14127 0.00002 0.00145 0.00016 0.00162 -3.13965 D74 0.00634 0.00004 0.00145 0.00105 0.00250 0.00884 D75 0.00117 -0.00003 -0.00069 0.00043 -0.00026 0.00091 D76 -3.13441 -0.00001 -0.00069 0.00132 0.00062 -3.13378 D77 3.13598 -0.00005 -0.00086 -0.00008 -0.00093 3.13504 D78 -0.00307 -0.00004 -0.00106 0.00037 -0.00068 -0.00375 D79 0.00297 -0.00001 -0.00014 -0.00045 -0.00059 0.00238 D80 -3.13607 0.00000 -0.00034 0.00000 -0.00034 -3.13641 D81 0.00062 0.00002 0.00014 -0.00017 -0.00003 0.00059 D82 -3.14012 0.00000 0.00051 -0.00039 0.00012 -3.14000 D83 3.13608 -0.00001 0.00015 -0.00108 -0.00092 3.13516 D84 -0.00465 -0.00002 0.00052 -0.00130 -0.00077 -0.00543 D85 0.00445 -0.00002 0.00090 -0.00099 -0.00009 0.00436 D86 -3.13378 -0.00001 -0.00042 0.00044 0.00002 -3.13376 D87 3.13911 0.00000 0.00136 -0.00040 0.00096 3.14007 D88 0.00088 0.00002 0.00003 0.00104 0.00107 0.00195 D89 -3.02090 -0.00005 -0.00068 -0.00251 -0.00320 -3.02410 D90 0.12002 -0.00004 -0.00109 -0.00264 -0.00373 0.11629 D91 0.12790 -0.00008 -0.00115 -0.00314 -0.00429 0.12361 D92 -3.01437 -0.00007 -0.00156 -0.00326 -0.00482 -3.01919 D93 3.14159 0.00001 0.00036 -0.00027 0.00009 -3.14151 D94 -0.00098 -0.00001 -0.00047 0.00074 0.00027 -0.00071 D95 -0.00257 -0.00001 0.00056 -0.00073 -0.00016 -0.00274 D96 3.13804 -0.00002 -0.00027 0.00028 0.00001 3.13806 D97 3.13988 -0.00001 -0.00037 0.00057 0.00020 3.14009 D98 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3.14021 D116 -0.00043 0.00000 -0.00003 0.00015 0.00012 -0.00031 D117 -0.00012 -0.00000 0.00025 -0.00020 0.00004 -0.00008 D118 -3.13961 -0.00000 0.00016 0.00001 0.00017 -3.13944 D119 3.13679 0.00000 0.00030 -0.00023 0.00008 3.13687 D120 -0.00270 0.00000 0.00021 -0.00001 0.00020 -0.00250 D121 0.00139 -0.00000 -0.00011 0.00002 -0.00009 0.00130 D122 3.14088 0.00000 -0.00001 -0.00020 -0.00021 3.14066 D123 -3.14143 -0.00000 -0.00021 0.00028 0.00007 -3.14136 D124 -0.00195 0.00000 -0.00011 0.00006 -0.00005 -0.00200 Item Value Threshold Converged? Maximum Force 0.000814 0.000002 NO RMS Force 0.000135 0.000001 NO Maximum Displacement 0.079076 0.000006 NO RMS Displacement 0.013970 0.000004 NO Predicted change in Energy=-1.585648D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750562 -1.591057 2.602657 2 9 0 -3.553799 -0.936600 1.737789 3 9 0 -6.928454 -0.945591 -1.495545 4 8 0 -0.778714 0.297549 -1.219440 5 7 0 -2.173849 1.989035 0.792394 6 7 0 1.560315 -1.042088 0.239153 7 7 0 -1.964868 2.721068 -0.322664 8 7 0 -3.789281 3.459246 0.773416 9 7 0 8.650273 0.810880 -1.734291 10 6 0 -1.500920 -0.191434 -0.115633 11 6 0 -0.866718 -1.551504 0.282831 12 6 0 -1.368312 0.815946 1.046328 13 6 0 -2.967290 -0.398468 -0.485069 14 6 0 -0.784388 -2.492416 -0.915547 15 6 0 0.491313 -1.370756 0.893797 16 6 0 -3.928298 -0.763763 0.450703 17 6 0 -3.408307 -0.225826 -1.794291 18 6 0 2.655950 -0.941959 1.065259 19 6 0 -5.261428 -0.954061 0.146968 20 6 0 -4.737293 -0.406482 -2.152617 21 6 0 -3.269267 2.431631 1.421589 22 6 0 2.401419 -1.202875 2.384456 23 6 0 -5.639743 -0.767917 -1.170246 24 6 0 3.950411 -0.571678 0.484708 25 6 0 -2.958482 3.589711 -0.285537 26 6 0 5.126768 -0.587713 1.242104 27 6 0 4.017576 -0.193327 -0.860106 28 6 0 6.336215 -0.231520 0.677845 29 6 0 5.221883 0.163807 -1.436507 30 6 0 6.389519 0.147021 -0.667918 31 6 0 7.636299 0.513320 -1.256523 32 1 0 -1.521475 -1.981832 1.040807 33 1 0 -0.324426 1.114203 1.123472 34 1 0 -1.690154 0.391483 1.992185 35 1 0 -0.110189 -2.081733 -1.663074 36 1 0 -1.767300 -2.628487 -1.363507 37 1 0 -0.408887 -3.464847 -0.602316 38 1 0 -1.017716 1.234099 -1.318042 39 1 0 -2.681732 0.050781 -2.543335 40 1 0 -5.972072 -1.233115 0.909257 41 1 0 -5.071602 -0.272200 -3.170285 42 1 0 -3.636550 1.987264 2.331355 43 1 0 3.078053 -1.185641 3.221317 44 1 0 -3.079669 4.341645 -1.047042 45 1 0 5.102585 -0.887984 2.279751 46 1 0 3.109463 -0.182703 -1.444024 47 1 0 7.239564 -0.248413 1.269780 48 1 0 5.264611 0.456115 -2.475585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438900 0.000000 3 F 8.728068 4.673631 0.000000 4 O 4.529232 4.239035 6.280201 0.000000 5 N 4.964503 3.370070 6.037629 2.975735 0.000000 6 N 2.557972 5.330216 8.664738 3.064829 4.841256 7 N 5.875839 4.488731 6.281498 2.843345 1.350148 8 N 7.032912 4.506542 5.865593 4.799095 2.184376 9 N 9.326514 12.808138 15.679251 9.456975 11.177379 10 C 3.797001 2.864395 5.650755 1.406796 2.455970 11 C 2.828207 3.116956 6.346210 2.384022 3.808368 12 C 3.564470 2.885461 6.362335 2.397930 1.445514 13 C 4.977825 2.361075 4.124466 2.411142 2.821636 14 C 3.942877 4.138888 6.362280 2.806472 4.993102 15 C 1.742396 4.154966 7.806578 2.976908 4.289705 16 C 5.216038 1.351559 3.580765 3.719629 3.282186 17 C 6.204289 3.605823 3.605377 2.742104 3.622214 18 C 2.532869 6.246063 9.920611 4.307337 5.656160 19 C 6.525350 2.333884 2.340277 4.850600 4.314109 20 C 7.357473 4.100847 2.350227 4.127569 4.580703 21 C 5.808267 3.394984 5.771043 4.210961 1.338551 22 C 1.709862 5.996140 10.107776 5.035135 5.801381 23 C 7.466482 3.582776 1.340956 4.976669 4.844085 24 C 3.970375 7.616859 11.063946 5.101402 6.645185 25 C 6.995644 4.993570 6.147663 4.057326 2.083207 26 C 4.691373 8.701704 12.367343 6.458916 7.755054 27 C 4.961629 8.039106 10.990234 4.834716 6.769579 28 C 6.062406 9.971609 13.460496 7.382535 8.795747 29 C 6.275916 9.396789 12.201022 6.006011 7.937021 30 C 6.746512 10.287431 13.388322 7.190995 8.880135 31 C 8.169152 11.674179 14.639589 8.417861 10.129896 32 H 2.784642 2.389275 6.061542 3.294842 4.031760 33 H 3.265275 3.874535 7.396971 2.522407 2.072512 34 H 3.203160 2.302541 6.433647 3.339773 2.055635 35 H 4.379283 4.973495 6.914305 2.510920 5.182583 36 H 4.811066 3.958800 5.430201 3.091883 5.112211 37 H 3.889379 4.664612 7.046223 3.830566 5.899588 38 H 5.145891 4.525677 6.302331 0.971581 2.522006 39 H 6.399805 4.479224 4.486120 2.331324 3.891255 40 H 6.941868 2.573409 2.603922 5.817667 4.982209 41 H 8.304447 5.180187 2.589615 4.749663 5.404903 42 H 5.667869 2.984652 5.838102 4.861122 2.123181 43 H 2.442196 6.800319 11.065107 6.065874 6.600054 44 H 7.949084 5.986648 6.555087 4.656053 3.120707 45 H 4.420259 8.673469 12.609603 6.945466 7.964670 46 H 4.891166 7.422355 10.066997 3.924156 6.134444 47 H 6.759172 10.825401 14.452190 8.413505 9.687436 48 H 7.096203 9.872007 12.312437 6.174530 8.268024 6 7 8 9 10 6 N 0.000000 7 N 5.186896 0.000000 8 N 7.011820 2.252728 0.000000 9 N 7.589169 10.877625 12.963215 0.000000 10 C 3.196974 2.956481 4.399371 10.328185 0.000000 11 C 2.480303 4.452800 5.821483 10.011132 1.552668 12 C 3.560994 2.420643 3.594802 10.397304 1.543552 13 C 4.630114 3.280660 4.140218 11.746951 1.526299 14 C 2.989050 5.378240 6.877809 10.029703 2.539252 15 C 1.295896 4.925000 6.454990 8.845056 2.525617 16 C 5.499735 4.073967 4.237603 12.863676 2.557433 17 C 5.430321 3.596301 4.507551 12.103211 2.541102 18 C 1.375824 6.057727 7.810044 6.844110 4.386042 19 C 6.822933 4.959277 4.694351 14.148836 3.846034 20 C 6.766419 4.562526 4.940066 13.449309 3.830100 21 C 6.065455 2.197192 1.321565 12.436312 3.517183 22 C 2.309899 6.464541 7.915528 7.750321 4.743596 23 C 7.341826 5.137715 5.007089 14.388026 4.309802 24 C 2.448294 6.817958 8.731239 5.378116 5.497454 25 C 6.492179 1.320299 1.352269 12.024309 4.055911 26 C 3.732553 7.980465 9.802727 4.819759 6.776926 27 C 2.822569 6.676240 8.772496 4.820220 5.568486 28 C 4.864020 8.867174 10.777595 3.501409 7.877303 29 C 4.203463 7.709061 9.846053 3.501605 6.860538 30 C 5.055489 8.748754 10.800752 2.586285 7.916982 31 C 6.447784 9.895891 11.972594 1.159719 9.235100 32 H 3.320120 4.916596 5.900828 10.907102 2.131502 33 H 2.997308 2.713738 4.198450 9.423590 2.150397 34 H 3.961539 3.295597 3.911892 10.999407 2.195108 35 H 2.736771 5.320096 7.083406 9.225941 2.811038 36 H 4.019727 5.453451 6.761312 10.976910 2.750886 37 H 3.233511 6.384734 7.827053 10.081250 3.484915 38 H 3.775199 2.024587 4.123960 9.686196 1.926504 39 H 5.189563 3.546225 4.883149 11.386248 2.710484 40 H 7.564548 5.762888 5.176995 14.999308 4.703903 41 H 7.496620 5.169177 5.578603 13.839256 4.699701 42 H 6.368805 3.221305 2.148774 12.995360 3.910932 43 H 3.349245 7.297482 8.644505 7.719701 5.752450 44 H 7.222765 2.096134 2.143886 12.269073 4.889660 45 H 4.090900 8.351450 10.011630 5.620032 7.058989 46 H 2.443663 5.952997 8.110087 5.636669 4.797951 47 H 5.826318 9.801799 11.645966 3.483769 8.849784 48 H 4.830758 7.875941 10.077091 3.483975 7.194519 11 12 13 14 15 11 C 0.000000 12 C 2.537586 0.000000 13 C 2.516260 2.525214 0.000000 14 C 1.525845 3.890396 3.055322 0.000000 15 C 1.500066 2.874567 3.848188 2.481786 0.000000 16 C 3.165752 3.066558 1.390196 3.839147 4.483050 17 C 3.539990 3.649107 1.392251 3.576950 4.872753 18 C 3.659636 4.391501 5.858304 4.261858 2.213350 19 C 4.437214 4.370139 2.443608 4.851738 5.815962 20 C 4.714216 4.803916 2.431809 4.637556 6.127707 21 C 4.788985 2.522873 3.425784 5.990248 5.373888 22 C 3.901166 4.480747 6.140381 4.764694 2.428735 23 C 5.050466 5.066255 2.783516 5.158802 6.497194 24 C 4.919914 5.525372 6.987493 5.297950 3.573687 25 C 5.579482 3.463565 3.993177 6.489674 6.156148 26 C 6.145810 6.647906 8.278449 6.574581 4.714012 27 C 5.196853 5.801803 6.997935 5.324260 4.110602 28 C 7.333529 7.784132 9.377390 7.638949 5.958806 29 C 6.555112 7.072513 8.263410 6.588036 5.492131 30 C 7.512782 7.973083 9.374480 7.648064 6.287403 31 C 8.884504 9.299340 10.670642 8.947552 7.695742 32 H 1.090145 2.801972 2.631676 2.152049 2.108635 33 H 2.847236 1.088396 3.443879 4.168557 2.625490 34 H 2.715721 1.085539 2.896875 4.194305 3.011767 35 H 2.154072 4.161764 3.519106 1.087199 2.721192 36 H 2.163647 4.222631 2.680413 1.088715 3.432003 37 H 2.157307 4.686546 3.995229 1.088456 2.726524 38 H 3.216392 2.426524 2.675810 3.755444 3.735595 39 H 3.721398 3.898235 2.125989 3.566155 4.889055 40 H 5.153486 5.041036 3.416064 5.641615 6.464869 41 H 5.589425 5.716488 3.413862 5.328546 6.976361 42 H 4.938755 2.858003 3.751249 6.224527 5.511998 43 H 4.932523 5.339204 7.134642 5.808594 3.484658 44 H 6.433889 4.443141 4.774633 7.210409 7.010727 45 H 6.329339 6.804206 8.544398 6.887713 4.839191 46 H 4.545951 5.220118 6.155736 4.558085 3.705616 47 H 8.269457 8.676308 10.357697 8.613652 6.851270 48 H 7.016594 7.518579 8.512148 6.907817 6.121647 16 17 18 19 20 16 C 0.000000 17 C 2.366382 0.000000 18 C 6.615267 6.742780 0.000000 19 C 1.380472 2.780803 7.970463 0.000000 20 C 2.749436 1.388251 8.080935 2.421291 0.000000 21 C 3.404040 4.174122 6.827612 4.129924 4.794261 22 C 6.633064 7.222843 1.368629 7.986706 8.495910 23 C 2.357231 2.379622 8.593387 1.383048 1.382065 24 C 7.881124 7.711302 1.466212 9.225956 9.080693 25 C 4.520546 4.127590 7.340473 5.112385 4.756019 26 C 9.091288 9.066320 2.502340 10.452183 10.433440 27 C 8.073446 7.484483 2.474168 9.364444 8.852330 28 C 10.280812 10.053218 3.768178 11.632249 11.430867 29 C 9.388704 8.646387 3.750409 10.660996 10.001162 30 C 10.418167 9.869404 4.257854 11.731197 11.239068 31 C 11.759484 11.082367 5.684398 13.056582 12.440049 32 H 2.761288 3.831641 4.304975 3.980265 4.798038 33 H 4.119134 4.451891 3.621303 5.441071 5.702511 34 H 2.952973 4.203632 4.639599 4.239023 5.205881 35 H 4.558843 3.786712 4.049001 5.575227 4.945322 36 H 3.382080 2.941302 5.320566 4.158625 3.792210 37 H 4.559710 4.572590 4.305694 5.514764 5.521968 38 H 3.948595 2.841323 4.889906 4.994335 4.150093 39 H 3.343901 1.079579 6.519075 3.860346 2.141748 40 H 2.146526 3.859624 8.634343 1.078875 3.403392 41 H 3.828881 2.159180 8.837617 3.391921 1.079556 42 H 3.345164 4.687303 7.055417 4.007888 5.200737 43 H 7.546075 8.255328 2.210461 8.891130 9.516612 44 H 5.387821 4.639846 8.079333 5.850661 5.149245 45 H 9.215080 9.458940 2.732019 10.581394 10.802821 46 H 7.311478 6.527318 2.660572 8.555587 7.881864 47 H 11.209710 11.079990 4.640296 12.571135 12.457243 48 H 9.724240 8.726323 4.614900 10.939098 10.044226 21 22 23 24 25 21 C 0.000000 22 C 6.803927 0.000000 23 C 4.751197 8.802578 0.000000 24 C 7.875364 2.531172 9.733881 0.000000 25 C 2.086149 7.669830 5.192378 8.102052 0.000000 26 C 8.924240 3.018430 11.034929 1.399186 9.227992 27 C 8.074318 3.762756 9.679367 1.398637 7.956563 28 C 9.995540 4.397576 12.129580 2.417658 10.095608 29 C 9.241828 4.941923 10.904766 2.418398 8.943150 30 C 10.142862 5.200399 12.074460 2.791832 9.969126 31 C 11.392260 6.603486 13.338002 4.218397 11.075035 32 H 4.762187 4.219155 4.829334 5.677968 5.904767 33 H 3.239842 3.793305 6.087373 4.639445 3.879652 34 H 2.642231 4.408721 5.190802 5.917444 4.126178 35 H 6.313903 4.843869 5.704818 4.835463 6.494279 36 H 5.968036 5.784274 4.300567 6.351266 6.422377 37 H 6.859039 4.683498 5.912514 5.343737 7.507835 38 H 3.742880 5.598019 5.039151 5.585072 3.222041 39 H 4.662003 7.189798 3.362361 7.317227 4.206931 40 H 4.582358 8.502498 2.156660 9.953563 5.811103 41 H 5.625337 9.357742 2.137446 9.738859 5.263212 42 H 1.077048 6.829119 4.885183 8.217071 3.142569 43 H 7.524105 1.076321 9.770378 2.937174 8.458238 44 H 3.127018 8.518169 5.716361 8.712579 1.077024 45 H 9.046778 2.721474 11.283373 2.156324 9.571378 46 H 7.465567 4.024840 8.773029 2.139743 7.238313 47 H 10.846253 5.055803 13.118694 3.396964 11.006832 48 H 9.587372 5.879636 11.050208 3.398060 9.068352 26 27 28 29 30 26 C 0.000000 27 C 2.409385 0.000000 28 C 1.381313 2.782596 0.000000 29 C 2.783665 1.382078 2.422499 0.000000 30 C 2.404696 2.403932 1.399004 1.397993 0.000000 31 C 3.708525 3.708322 2.446790 2.446213 1.426566 32 H 6.795824 6.123177 8.058450 7.497582 8.368727 33 H 5.711927 4.949465 6.809823 6.182095 7.015810 34 H 6.927616 6.407476 8.157096 7.719069 8.509820 35 H 6.172348 4.609694 7.103472 5.790058 6.942902 36 H 7.647362 6.296682 8.693649 7.526680 8.644130 37 H 6.505633 5.510252 7.588782 6.750450 7.698586 38 H 6.901306 5.253705 7.759633 6.331837 7.514755 39 H 8.701143 6.911843 9.580139 7.981540 9.263587 40 H 11.122570 10.198278 12.351140 11.522093 12.537990 41 H 11.116450 9.378502 12.039437 10.447580 11.738606 42 H 9.198516 8.574732 10.349547 9.797633 10.625639 43 H 2.910676 4.304115 4.242077 5.302108 5.279010 44 H 9.842986 8.424476 10.608862 9.301709 10.363597 45 H 1.080490 3.393891 2.125768 3.864075 3.378785 46 H 3.383612 1.079695 3.862206 2.140664 3.386713 47 H 2.140046 3.862726 1.080144 3.400728 2.152584 48 H 3.863908 2.141645 3.400778 1.080255 2.151421 31 32 33 34 35 31 C 0.000000 32 H 9.765671 0.000000 33 H 8.330581 3.320420 0.000000 34 H 9.876825 2.562459 1.772624 0.000000 35 H 8.179710 3.051668 4.245555 4.687644 0.000000 36 H 9.915144 2.501863 4.719605 4.515179 1.770508 37 H 8.998823 2.477305 4.894198 4.821241 1.768455 38 H 8.684198 4.019969 2.540870 3.481348 3.455053 39 H 10.408246 4.280629 4.487007 4.655132 3.454751 40 H 13.889867 4.515052 6.119779 4.706047 6.457454 41 H 12.875180 5.767108 6.549361 6.206912 5.491967 42 H 11.921514 4.678972 3.631994 2.539687 6.704283 43 H 6.611741 5.152107 4.611627 5.170482 5.901284 44 H 11.381209 6.839112 4.766433 5.174112 7.103315 45 H 4.570404 6.827127 5.898999 6.918167 6.644089 46 H 4.583868 5.554893 4.479464 5.930729 3.744390 47 H 2.668303 8.933810 7.687137 8.981714 8.122904 48 H 2.667262 8.022441 6.680092 8.266432 5.999110 36 37 38 39 40 36 H 0.000000 37 H 1.767540 0.000000 38 H 3.934909 4.791975 0.000000 39 H 3.067027 4.614436 2.381288 0.000000 40 H 4.979219 6.181788 5.966041 4.939142 0.000000 41 H 4.442403 6.207122 4.704649 2.491759 4.286825 42 H 6.200908 6.982102 4.554519 5.331440 4.224674 43 H 6.824945 5.654530 6.575428 8.242274 9.340912 44 H 7.099662 8.262698 3.739243 4.561663 6.578074 45 H 7.968564 6.732226 7.409821 9.205381 11.164470 46 H 5.456296 4.884642 4.365411 5.899232 9.440105 47 H 9.681041 8.505821 8.779370 10.633037 13.253186 48 H 7.758818 7.146444 6.435278 7.956963 11.856378 41 42 43 44 45 41 H 0.000000 42 H 6.118218 0.000000 43 H 10.397299 7.479656 0.000000 44 H 5.455596 4.155333 9.310603 0.000000 45 H 11.558381 9.200119 2.252527 10.264787 0.000000 46 H 8.361687 8.029380 4.772031 7.676763 4.282109 47 H 13.087381 11.154149 4.690955 11.529218 2.448626 48 H 10.385102 10.231410 6.319105 9.314778 4.944297 46 47 48 46 H 0.000000 47 H 4.942345 0.000000 48 H 2.473230 4.292383 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897926 0.0622998 0.0603266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2729903546 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2331630770 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-61792.chk" B after Tr= -0.000262 0.000137 -0.000596 Rot= 1.000000 0.000044 0.000042 0.000103 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 3.22D-15 for 2277. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3324 1614. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2277. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1458 485. Error on total polarization charges = 0.01062 SCF Done: E(RPW6B95D3) = -1797.55944668 A.U. after 9 cycles NFock= 9 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 -0.000169522 -0.000024004 0.000139643 2 9 0.000111750 0.000001262 0.000236020 3 9 0.000435099 0.000066162 0.000127348 4 8 -0.000231520 0.000242575 0.000002604 5 7 0.000206429 -0.000340235 0.000185461 6 7 -0.000206482 -0.000306968 0.000476993 7 7 -0.000284342 0.000088708 0.000107733 8 7 0.000760657 -0.000568049 -0.000068391 9 7 -0.000297650 -0.000075027 0.000091485 10 6 0.000293572 0.000139384 -0.000290003 11 6 0.000056372 -0.000027419 0.000024862 12 6 -0.000240382 0.000195872 0.000057660 13 6 -0.000144541 -0.000053633 0.000113343 14 6 -0.000030893 -0.000100425 -0.000244579 15 6 0.000192969 0.000220430 -0.000369708 16 6 -0.000065719 0.000070011 -0.000220146 17 6 -0.000058008 -0.000037369 -0.000039857 18 6 -0.000079443 0.000122965 0.000026414 19 6 0.000250159 0.000024704 0.000065402 20 6 0.000136973 -0.000051346 0.000133320 21 6 -0.000363700 0.000164214 0.000291533 22 6 0.000179734 -0.000013797 -0.000016471 23 6 -0.000663199 -0.000072990 -0.000333633 24 6 0.000218672 -0.000070343 0.000060007 25 6 -0.000169166 0.000494465 -0.000434440 26 6 0.000021913 0.000118136 -0.000200619 27 6 -0.000008795 0.000037822 -0.000245075 28 6 -0.000310285 -0.000070988 0.000026631 29 6 -0.000035498 -0.000110200 0.000403660 30 6 0.000003357 0.000057515 -0.000221516 31 6 0.000431810 0.000115559 -0.000073381 32 1 -0.000020818 -0.000166399 0.000105938 33 1 0.000061110 -0.000047541 0.000019022 34 1 -0.000059809 -0.000094530 -0.000039289 35 1 -0.000032791 0.000035818 0.000146764 36 1 -0.000019530 -0.000017837 -0.000004613 37 1 0.000004185 -0.000010247 -0.000015571 38 1 0.000043801 0.000014522 -0.000137061 39 1 0.000108378 0.000033608 0.000084113 40 1 -0.000027505 0.000005546 -0.000031324 41 1 -0.000067103 0.000010116 0.000012996 42 1 -0.000042254 -0.000065672 0.000043109 43 1 0.000049718 0.000000537 -0.000040114 44 1 0.000008304 0.000048823 -0.000039170 45 1 -0.000018478 -0.000015848 0.000089950 46 1 -0.000059104 -0.000022963 0.000075869 47 1 0.000075699 0.000026056 -0.000034525 48 1 0.000055875 0.000029020 -0.000048397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000760657 RMS 0.000188311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000632184 RMS 0.000109640 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= -9.85D-06 DEPred=-1.59D-05 R= 6.22D-01 TightC=F SS= 1.41D+00 RLast= 3.58D-02 DXNew= 8.4853D-01 1.0729D-01 Trust test= 6.22D-01 RLast= 3.58D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00239 0.00333 0.00369 0.00440 0.00583 Eigenvalues --- 0.01015 0.01183 0.01323 0.01456 0.01661 Eigenvalues --- 0.01720 0.01745 0.01783 0.01844 0.02019 Eigenvalues --- 0.02114 0.02121 0.02181 0.02188 0.02209 Eigenvalues --- 0.02224 0.02226 0.02229 0.02230 0.02256 Eigenvalues --- 0.02261 0.02277 0.02285 0.02290 0.02314 Eigenvalues --- 0.02319 0.02332 0.02371 0.02436 0.02524 Eigenvalues --- 0.02576 0.02612 0.03556 0.03960 0.04798 Eigenvalues --- 0.05330 0.05482 0.05676 0.05740 0.05847 Eigenvalues --- 0.06033 0.06484 0.07686 0.09267 0.12644 Eigenvalues --- 0.15423 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16014 0.16087 0.16161 0.16810 Eigenvalues --- 0.17191 0.17727 0.18553 0.22024 0.22220 Eigenvalues --- 0.22405 0.22991 0.23435 0.23630 0.23937 Eigenvalues --- 0.24056 0.24454 0.24835 0.24927 0.24972 Eigenvalues --- 0.24999 0.25000 0.25000 0.25118 0.26323 Eigenvalues --- 0.26778 0.27438 0.29060 0.29647 0.29922 Eigenvalues --- 0.30812 0.31439 0.32918 0.33993 0.34703 Eigenvalues --- 0.34949 0.34972 0.35003 0.35279 0.35444 Eigenvalues --- 0.35855 0.35934 0.35955 0.35991 0.36039 Eigenvalues --- 0.36054 0.36144 0.36244 0.36351 0.36468 Eigenvalues --- 0.36709 0.39321 0.41327 0.42133 0.42894 Eigenvalues --- 0.43512 0.43857 0.45017 0.46114 0.46532 Eigenvalues --- 0.47259 0.47530 0.47974 0.48021 0.48100 Eigenvalues --- 0.48382 0.48836 0.49120 0.49583 0.52759 Eigenvalues --- 0.53189 0.53743 0.55583 0.57343 0.60494 Eigenvalues --- 0.61977 0.66318 1.28714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.38414380D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.98877 0.24943 -0.29914 -0.08046 0.14139 Iteration 1 RMS(Cart)= 0.00532642 RMS(Int)= 0.00000684 Iteration 2 RMS(Cart)= 0.00001350 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29265 0.00018 0.00022 0.00031 0.00052 3.29318 R2 3.23117 0.00026 0.00043 0.00024 0.00067 3.23184 R3 2.55408 0.00026 0.00037 0.00010 0.00046 2.55454 R4 2.53404 -0.00046 -0.00051 -0.00021 -0.00072 2.53332 R5 2.65846 0.00010 -0.00084 0.00068 -0.00016 2.65830 R6 1.83602 0.00002 0.00004 -0.00000 0.00004 1.83606 R7 2.55141 0.00031 -0.00047 0.00077 0.00030 2.55171 R8 2.73163 -0.00021 -0.00007 -0.00031 -0.00038 2.73125 R9 2.52950 0.00004 0.00054 -0.00032 0.00023 2.52972 R10 2.44889 -0.00044 -0.00045 -0.00014 -0.00059 2.44829 R11 2.59993 -0.00009 -0.00051 0.00028 -0.00023 2.59970 R12 2.49500 -0.00008 0.00023 -0.00024 -0.00001 2.49499 R13 2.49740 -0.00017 -0.00086 0.00043 -0.00043 2.49697 R14 2.55542 -0.00008 -0.00048 0.00025 -0.00022 2.55519 R15 2.19155 -0.00032 -0.00020 -0.00001 -0.00020 2.19135 R16 2.93412 0.00030 -0.00054 0.00129 0.00075 2.93487 R17 2.91689 -0.00002 -0.00007 0.00012 0.00006 2.91695 R18 2.88429 -0.00005 -0.00013 0.00002 -0.00010 2.88418 R19 2.88343 0.00014 -0.00027 0.00046 0.00019 2.88361 R20 2.83471 0.00010 -0.00032 0.00046 0.00013 2.83485 R21 2.06007 0.00015 0.00024 0.00010 0.00034 2.06041 R22 2.05677 0.00005 0.00009 0.00001 0.00010 2.05687 R23 2.05137 0.00002 0.00018 -0.00017 0.00001 2.05139 R24 2.62709 -0.00014 0.00005 -0.00021 -0.00016 2.62693 R25 2.63097 -0.00010 -0.00036 0.00017 -0.00019 2.63078 R26 2.05451 -0.00011 -0.00003 -0.00019 -0.00022 2.05429 R27 2.05737 0.00002 0.00010 -0.00001 0.00008 2.05746 R28 2.05688 0.00001 0.00008 -0.00005 0.00003 2.05692 R29 2.60871 -0.00005 0.00000 -0.00009 -0.00008 2.60863 R30 2.62341 -0.00000 -0.00001 -0.00004 -0.00005 2.62336 R31 2.04011 0.00002 0.00009 -0.00001 0.00007 2.04018 R32 2.58633 -0.00006 0.00009 -0.00015 -0.00006 2.58627 R33 2.77074 0.00009 -0.00010 0.00025 0.00014 2.77088 R34 2.61358 0.00014 -0.00010 0.00027 0.00017 2.61375 R35 2.03878 -0.00001 -0.00007 0.00005 -0.00002 2.03876 R36 2.61172 -0.00003 -0.00011 0.00010 -0.00002 2.61171 R37 2.04007 0.00001 -0.00008 0.00009 0.00001 2.04007 R38 2.03533 0.00007 -0.00001 0.00014 0.00013 2.03546 R39 2.03395 0.00000 -0.00013 0.00011 -0.00002 2.03393 R40 2.64408 -0.00013 -0.00033 0.00005 -0.00028 2.64380 R41 2.64304 0.00002 -0.00062 0.00054 -0.00007 2.64297 R42 2.03528 0.00007 -0.00013 0.00021 0.00009 2.03537 R43 2.61030 -0.00010 0.00012 -0.00022 -0.00010 2.61021 R44 2.04183 0.00009 0.00017 0.00004 0.00021 2.04204 R45 2.61175 -0.00005 0.00025 -0.00026 -0.00001 2.61173 R46 2.04033 0.00001 0.00022 -0.00016 0.00006 2.04039 R47 2.64373 -0.00000 -0.00047 0.00035 -0.00011 2.64362 R48 2.04118 0.00004 0.00002 0.00007 0.00009 2.04126 R49 2.64182 -0.00012 -0.00025 0.00003 -0.00022 2.64160 R50 2.04139 0.00006 -0.00003 0.00013 0.00010 2.04148 R51 2.69582 0.00012 0.00044 -0.00016 0.00028 2.69610 A1 1.56059 -0.00001 -0.00046 0.00039 -0.00007 1.56052 A2 1.86335 0.00025 -0.00028 0.00131 0.00103 1.86438 A3 2.09305 -0.00003 -0.00024 0.00026 0.00001 2.09306 A4 1.91304 -0.00008 -0.00022 -0.00003 -0.00025 1.91280 A5 2.26765 0.00011 0.00036 -0.00008 0.00028 2.26793 A6 1.95201 0.00030 0.00017 0.00053 0.00070 1.95271 A7 1.78954 0.00028 -0.00094 0.00168 0.00074 1.79028 A8 1.78989 0.00063 -0.00126 0.00259 0.00133 1.79122 A9 1.87144 0.00017 -0.00142 0.00234 0.00092 1.87236 A10 1.89621 0.00006 -0.00061 0.00120 0.00060 1.89681 A11 1.92884 -0.00007 0.00016 -0.00052 -0.00036 1.92848 A12 1.92133 -0.00015 0.00100 -0.00139 -0.00039 1.92095 A13 1.91317 -0.00002 0.00038 -0.00093 -0.00055 1.91261 A14 1.93186 0.00001 0.00044 -0.00061 -0.00017 1.93169 A15 1.93975 -0.00002 -0.00097 0.00067 -0.00029 1.93946 A16 1.94847 -0.00005 -0.00052 0.00042 -0.00009 1.94838 A17 1.85343 0.00005 0.00062 -0.00026 0.00036 1.85380 A18 1.92339 0.00009 -0.00054 0.00076 0.00023 1.92362 A19 1.91247 -0.00002 0.00102 -0.00092 0.00010 1.91257 A20 1.88401 -0.00005 0.00050 -0.00081 -0.00031 1.88371 A21 1.92786 0.00011 0.00019 0.00044 0.00062 1.92848 A22 1.90132 -0.00003 0.00024 0.00000 0.00024 1.90156 A23 1.88091 0.00003 0.00009 0.00007 0.00016 1.88107 A24 1.89083 -0.00004 -0.00085 0.00035 -0.00050 1.89033 A25 1.95547 -0.00011 0.00007 -0.00066 -0.00059 1.95488 A26 1.90683 0.00004 0.00028 -0.00020 0.00009 1.90692 A27 2.13749 -0.00001 0.00057 -0.00003 0.00054 2.13803 A28 2.11194 -0.00007 -0.00053 -0.00008 -0.00062 2.11133 A29 2.03375 0.00008 -0.00003 0.00011 0.00008 2.03383 A30 1.91828 -0.00017 -0.00086 -0.00015 -0.00101 1.91727 A31 1.92998 0.00003 -0.00013 0.00028 0.00016 1.93014 A32 1.92146 0.00004 0.00033 -0.00009 0.00024 1.92170 A33 1.90093 0.00007 0.00023 0.00011 0.00034 1.90126 A34 1.89802 0.00004 0.00013 0.00001 0.00014 1.89816 A35 1.89463 -0.00002 0.00031 -0.00016 0.00015 1.89478 A36 1.98753 -0.00013 0.00027 -0.00062 -0.00035 1.98718 A37 2.11638 0.00012 0.00008 0.00034 0.00042 2.11680 A38 2.17927 0.00002 -0.00036 0.00029 -0.00007 2.17919 A39 2.07496 -0.00003 0.00026 -0.00016 0.00010 2.07506 A40 2.04821 0.00009 -0.00019 0.00024 0.00005 2.04826 A41 2.15999 -0.00005 -0.00007 -0.00009 -0.00016 2.15983 A42 2.12919 -0.00001 -0.00002 0.00001 -0.00000 2.12919 A43 2.06126 -0.00013 -0.00051 -0.00028 -0.00079 2.06047 A44 2.09271 0.00014 0.00052 0.00027 0.00079 2.09351 A45 2.00070 -0.00006 -0.00015 -0.00004 -0.00020 2.00050 A46 2.07567 -0.00013 -0.00069 0.00021 -0.00048 2.07519 A47 2.20680 0.00019 0.00084 -0.00017 0.00068 2.20748 A48 2.04334 0.00008 0.00020 0.00011 0.00031 2.04365 A49 2.11332 0.00000 0.00011 -0.00003 0.00008 2.11340 A50 2.12652 -0.00008 -0.00031 -0.00008 -0.00039 2.12613 A51 2.06651 0.00003 0.00025 -0.00006 0.00019 2.06671 A52 2.12185 0.00005 0.00017 0.00011 0.00028 2.12212 A53 2.09483 -0.00008 -0.00042 -0.00005 -0.00047 2.09436 A54 1.92685 -0.00031 0.00094 -0.00155 -0.00061 1.92623 A55 2.14087 0.00015 -0.00004 0.00027 0.00023 2.14111 A56 2.21544 0.00016 -0.00089 0.00128 0.00039 2.21583 A57 1.92393 -0.00010 0.00017 -0.00025 -0.00008 1.92385 A58 2.10758 0.00011 0.00006 0.00030 0.00036 2.10794 A59 2.25167 -0.00001 -0.00023 -0.00005 -0.00028 2.25139 A60 2.06700 0.00004 0.00009 0.00006 0.00015 2.06714 A61 2.08260 0.00008 0.00025 0.00002 0.00028 2.08288 A62 2.13359 -0.00012 -0.00034 -0.00009 -0.00042 2.13316 A63 2.12355 0.00013 0.00079 -0.00032 0.00047 2.12402 A64 2.08453 -0.00013 -0.00064 0.00017 -0.00047 2.08405 A65 2.07511 -0.00000 -0.00015 0.00015 0.00001 2.07512 A66 2.00524 -0.00052 0.00147 -0.00268 -0.00121 2.00403 A67 2.12248 0.00025 -0.00056 0.00116 0.00060 2.12309 A68 2.15545 0.00027 -0.00091 0.00152 0.00061 2.15606 A69 2.10838 -0.00000 0.00015 -0.00016 -0.00001 2.10837 A70 2.09927 -0.00001 -0.00026 0.00013 -0.00013 2.09914 A71 2.07551 0.00002 0.00011 0.00003 0.00014 2.07565 A72 2.10918 -0.00007 -0.00026 -0.00002 -0.00028 2.10890 A73 2.07405 -0.00007 -0.00064 0.00015 -0.00049 2.07356 A74 2.09995 0.00014 0.00090 -0.00013 0.00077 2.10072 A75 2.08988 0.00009 0.00034 -0.00003 0.00032 2.09020 A76 2.09945 0.00003 0.00046 -0.00016 0.00031 2.09976 A77 2.09385 -0.00012 -0.00081 0.00018 -0.00063 2.09322 A78 2.08909 0.00013 0.00072 -0.00019 0.00053 2.08963 A79 2.10081 -0.00001 0.00007 0.00001 0.00008 2.10089 A80 2.09328 -0.00012 -0.00079 0.00017 -0.00061 2.09267 A81 2.09472 -0.00014 -0.00080 0.00024 -0.00057 2.09416 A82 2.09402 0.00002 0.00022 -0.00005 0.00017 2.09419 A83 2.09444 0.00012 0.00059 -0.00019 0.00040 2.09484 A84 3.14085 0.00010 0.00342 -0.00472 -0.00130 3.13954 A85 3.14168 0.00001 -0.00030 0.00077 0.00047 3.14215 D1 0.00451 0.00003 -0.00029 0.00086 0.00058 0.00508 D2 -3.13328 0.00004 0.00155 0.00005 0.00160 -3.13169 D3 -0.00479 -0.00001 0.00003 0.00000 0.00003 -0.00476 D4 3.13366 -0.00001 -0.00014 -0.00004 -0.00018 3.13348 D5 -2.88878 0.00000 0.00320 -0.00302 0.00018 -2.88860 D6 -0.81270 -0.00005 0.00326 -0.00271 0.00055 -0.81215 D7 1.31003 -0.00004 0.00352 -0.00302 0.00050 1.31053 D8 3.02312 0.00003 -0.00040 0.00065 0.00025 3.02337 D9 0.01457 0.00001 0.00029 -0.00039 -0.00010 0.01448 D10 -1.01432 -0.00000 0.00235 -0.00237 -0.00002 -1.01434 D11 1.06054 -0.00001 0.00157 -0.00168 -0.00011 1.06043 D12 3.12748 0.00004 0.00209 -0.00187 0.00022 3.12769 D13 1.96358 0.00000 0.00144 -0.00108 0.00036 1.96394 D14 -2.24474 -0.00000 0.00066 -0.00039 0.00027 -2.24447 D15 -0.17780 0.00005 0.00118 -0.00058 0.00060 -0.17721 D16 -0.02096 -0.00002 -0.00021 0.00026 0.00005 -0.02091 D17 3.12792 -0.00002 -0.00079 0.00007 -0.00072 3.12720 D18 -3.01206 -0.00002 0.00064 -0.00095 -0.00031 -3.01237 D19 0.13683 -0.00003 0.00005 -0.00114 -0.00108 0.13575 D20 -0.00284 -0.00005 0.00046 -0.00147 -0.00101 -0.00385 D21 3.13479 -0.00005 -0.00145 -0.00062 -0.00207 3.13271 D22 -0.00101 0.00004 -0.00045 0.00150 0.00105 0.00004 D23 -3.13719 0.00003 -0.00027 0.00108 0.00081 -3.13638 D24 -0.00391 -0.00000 -0.00031 0.00044 0.00013 -0.00378 D25 3.13253 -0.00002 -0.00021 -0.00005 -0.00026 3.13227 D26 0.01713 0.00002 0.00000 0.00004 0.00004 0.01716 D27 -3.13215 0.00002 0.00062 0.00023 0.00085 -3.13130 D28 -0.00809 -0.00001 0.00020 -0.00031 -0.00011 -0.00820 D29 3.13876 0.00000 0.00010 0.00019 0.00028 3.13905 D30 -0.92466 0.00002 0.00352 -0.00184 0.00168 -0.92298 D31 1.23056 0.00008 0.00175 -0.00005 0.00170 1.23226 D32 -3.00340 0.00003 0.00245 -0.00094 0.00150 -3.00189 D33 -2.98447 -0.00008 0.00451 -0.00387 0.00065 -2.98382 D34 -0.82924 -0.00001 0.00274 -0.00208 0.00067 -0.82858 D35 1.21998 -0.00006 0.00344 -0.00298 0.00047 1.22045 D36 1.16975 0.00002 0.00308 -0.00160 0.00148 1.17122 D37 -2.95821 0.00009 0.00131 0.00019 0.00150 -2.95672 D38 -0.90899 0.00003 0.00201 -0.00071 0.00130 -0.90769 D39 1.29052 -0.00011 -0.00089 -0.00318 -0.00407 1.28644 D40 -0.79071 -0.00012 -0.00077 -0.00366 -0.00443 -0.79514 D41 -2.89547 -0.00007 -0.00061 -0.00323 -0.00384 -2.89931 D42 -2.94821 0.00004 -0.00239 -0.00045 -0.00284 -2.95105 D43 1.25375 0.00004 -0.00227 -0.00092 -0.00319 1.25055 D44 -0.85101 0.00009 -0.00211 -0.00050 -0.00260 -0.85362 D45 -0.83036 -0.00007 -0.00097 -0.00294 -0.00390 -0.83427 D46 -2.91159 -0.00008 -0.00085 -0.00341 -0.00426 -2.91585 D47 1.26683 -0.00003 -0.00068 -0.00299 -0.00367 1.26316 D48 -3.04156 0.00008 0.00170 0.00557 0.00727 -3.03430 D49 0.09894 0.00008 0.00192 0.00557 0.00749 0.10643 D50 1.18264 -0.00007 0.00312 0.00358 0.00670 1.18933 D51 -1.96005 -0.00007 0.00334 0.00358 0.00692 -1.95313 D52 -0.94002 0.00012 0.00133 0.00633 0.00766 -0.93236 D53 2.20047 0.00012 0.00156 0.00633 0.00789 2.20836 D54 1.12660 -0.00000 -0.00149 0.00199 0.00051 1.12711 D55 -0.97272 -0.00000 -0.00113 0.00177 0.00064 -0.97208 D56 -3.06626 -0.00003 -0.00165 0.00185 0.00019 -3.06607 D57 -1.04289 0.00001 0.00024 0.00042 0.00066 -1.04223 D58 3.14097 0.00001 0.00060 0.00020 0.00080 -3.14142 D59 1.04743 -0.00002 0.00007 0.00028 0.00035 1.04778 D60 -3.11357 0.00003 -0.00067 0.00151 0.00084 -3.11273 D61 1.07029 0.00003 -0.00032 0.00129 0.00097 1.07126 D62 -1.02325 -0.00000 -0.00084 0.00137 0.00053 -1.02272 D63 1.86691 -0.00007 -0.00117 -0.00271 -0.00387 1.86304 D64 -1.27044 -0.00007 0.00088 -0.00362 -0.00274 -1.27318 D65 -2.25181 -0.00007 -0.00317 -0.00098 -0.00415 -2.25596 D66 0.89402 -0.00006 -0.00112 -0.00189 -0.00301 0.89101 D67 -0.16379 -0.00007 -0.00194 -0.00214 -0.00408 -0.16787 D68 2.98204 -0.00007 0.00011 -0.00305 -0.00294 2.97910 D69 0.00554 0.00002 -0.00001 0.00071 0.00071 0.00625 D70 3.13807 0.00001 0.00010 0.00034 0.00045 3.13852 D71 -3.13500 0.00002 -0.00022 0.00071 0.00049 -3.13451 D72 -0.00247 0.00001 -0.00011 0.00034 0.00023 -0.00224 D73 -3.13965 -0.00002 0.00002 -0.00065 -0.00063 -3.14028 D74 0.00884 -0.00002 0.00052 -0.00125 -0.00073 0.00811 D75 0.00091 -0.00002 0.00023 -0.00065 -0.00042 0.00050 D76 -3.13378 -0.00002 0.00073 -0.00125 -0.00052 -3.13430 D77 3.13504 -0.00001 -0.00004 -0.00017 -0.00021 3.13483 D78 -0.00375 -0.00001 0.00013 -0.00014 -0.00001 -0.00376 D79 0.00238 0.00000 -0.00015 0.00020 0.00004 0.00243 D80 -3.13641 0.00001 0.00002 0.00023 0.00025 -3.13616 D81 0.00059 0.00001 -0.00008 0.00040 0.00032 0.00091 D82 -3.14000 -0.00001 -0.00006 -0.00016 -0.00022 -3.14022 D83 3.13516 0.00001 -0.00059 0.00101 0.00042 3.13558 D84 -0.00543 -0.00001 -0.00057 0.00045 -0.00012 -0.00555 D85 0.00436 -0.00002 0.00022 -0.00082 -0.00060 0.00376 D86 -3.13376 -0.00002 0.00041 -0.00078 -0.00036 -3.13412 D87 3.14007 -0.00000 0.00002 -0.00036 -0.00034 3.13972 D88 0.00195 -0.00000 0.00021 -0.00032 -0.00011 0.00184 D89 -3.02410 -0.00006 -0.00042 -0.00165 -0.00207 -3.02617 D90 0.11629 -0.00004 -0.00056 -0.00085 -0.00141 0.11488 D91 0.12361 -0.00007 -0.00021 -0.00213 -0.00234 0.12127 D92 -3.01919 -0.00005 -0.00035 -0.00132 -0.00168 -3.02087 D93 -3.14151 0.00001 -0.00020 0.00035 0.00015 -3.14136 D94 -0.00071 -0.00001 0.00032 -0.00047 -0.00015 -0.00086 D95 -0.00274 0.00000 -0.00037 0.00032 -0.00005 -0.00279 D96 3.13806 -0.00001 0.00014 -0.00050 -0.00036 3.13770 D97 3.14009 -0.00001 0.00031 -0.00064 -0.00033 3.13975 D98 -0.00070 0.00000 -0.00021 0.00018 -0.00003 -0.00073 D99 -0.00249 0.00000 0.00029 -0.00009 0.00021 -0.00229 D100 3.13991 0.00002 -0.00023 0.00074 0.00051 3.14042 D101 -3.13819 0.00001 -0.00007 0.00057 0.00049 -3.13770 D102 0.01190 0.00000 0.00021 0.00020 0.00041 0.01231 D103 0.00461 -0.00001 0.00007 -0.00023 -0.00016 0.00444 D104 -3.12849 -0.00001 0.00035 -0.00060 -0.00024 -3.12874 D105 3.13940 -0.00001 0.00000 -0.00053 -0.00053 3.13887 D106 -0.00038 -0.00001 -0.00010 -0.00033 -0.00042 -0.00080 D107 -0.00337 0.00001 -0.00014 0.00025 0.00011 -0.00325 D108 3.14004 0.00001 -0.00024 0.00045 0.00022 3.14026 D109 -0.00291 0.00000 0.00004 0.00010 0.00014 -0.00277 D110 -3.13984 -0.00000 0.00013 -0.00018 -0.00006 -3.13990 D111 3.13030 0.00001 -0.00024 0.00046 0.00021 3.13052 D112 -0.00663 0.00000 -0.00016 0.00018 0.00002 -0.00661 D113 0.00045 -0.00000 0.00010 -0.00014 -0.00004 0.00042 D114 -3.14007 0.00000 -0.00004 0.00010 0.00005 -3.14001 D115 3.14021 -0.00001 0.00020 -0.00034 -0.00014 3.14007 D116 -0.00031 -0.00000 0.00005 -0.00011 -0.00005 -0.00037 D117 -0.00008 -0.00000 -0.00008 0.00002 -0.00006 -0.00014 D118 -3.13944 -0.00001 0.00007 -0.00030 -0.00023 -3.13968 D119 3.13687 0.00001 -0.00016 0.00030 0.00014 3.13701 D120 -0.00250 0.00000 -0.00001 -0.00002 -0.00004 -0.00253 D121 0.00130 -0.00000 0.00001 -0.00000 0.00001 0.00131 D122 3.14066 0.00001 -0.00014 0.00032 0.00018 3.14084 D123 -3.14136 -0.00000 0.00015 -0.00024 -0.00008 -3.14144 D124 -0.00200 0.00000 0.00000 0.00009 0.00009 -0.00191 Item Value Threshold Converged? Maximum Force 0.000632 0.000002 NO RMS Force 0.000110 0.000001 NO Maximum Displacement 0.024082 0.000006 NO RMS Displacement 0.005327 0.000004 NO Predicted change in Energy=-6.211604D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748191 -1.591068 2.602163 2 9 0 -3.557084 -0.924986 1.740407 3 9 0 -6.928379 -0.948069 -1.496464 4 8 0 -0.780829 0.299412 -1.219726 5 7 0 -2.171283 1.988193 0.795650 6 7 0 1.560226 -1.045409 0.238982 7 7 0 -1.958670 2.722541 -0.317390 8 7 0 -3.782053 3.462696 0.777063 9 7 0 8.648163 0.813913 -1.734546 10 6 0 -1.501500 -0.192111 -0.116150 11 6 0 -0.866944 -1.553136 0.280038 12 6 0 -1.369060 0.812750 1.048048 13 6 0 -2.967933 -0.399392 -0.484975 14 6 0 -0.783512 -2.491232 -0.920594 15 6 0 0.490585 -1.373034 0.892482 16 6 0 -3.930094 -0.758851 0.451749 17 6 0 -3.407477 -0.232982 -1.795389 18 6 0 2.654972 -0.942871 1.065766 19 6 0 -5.263026 -0.949495 0.147562 20 6 0 -4.736199 -0.414513 -2.154149 21 6 0 -3.266609 2.432383 1.424139 22 6 0 2.399405 -1.202232 2.385036 23 6 0 -5.640147 -0.770061 -1.171019 24 6 0 3.949323 -0.572190 0.485033 25 6 0 -2.949784 3.594038 -0.280475 26 6 0 5.125239 -0.583126 1.242927 27 6 0 4.016205 -0.197814 -0.860867 28 6 0 6.334085 -0.226006 0.678089 29 6 0 5.220124 0.160205 -1.437512 30 6 0 6.387548 0.148549 -0.668720 31 6 0 7.633940 0.516076 -1.257741 32 1 0 -1.521903 -1.985605 1.036875 33 1 0 -0.324473 1.108100 1.127621 34 1 0 -1.693541 0.386491 1.992203 35 1 0 -0.108427 -2.077990 -1.665741 36 1 0 -1.765944 -2.626138 -1.370064 37 1 0 -0.408124 -3.464452 -0.609629 38 1 0 -1.019682 1.236173 -1.316881 39 1 0 -2.679334 0.039501 -2.544479 40 1 0 -5.974863 -1.223655 0.910498 41 1 0 -5.069708 -0.284944 -3.172694 42 1 0 -3.637207 1.986618 2.331956 43 1 0 3.075459 -1.183309 3.222314 44 1 0 -3.067608 4.348293 -1.040275 45 1 0 5.101106 -0.880110 2.281636 46 1 0 3.108005 -0.191086 -1.444765 47 1 0 7.237406 -0.238796 1.270253 48 1 0 5.263013 0.449547 -2.477466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440910 0.000000 3 F 8.725934 4.673702 0.000000 4 O 4.529752 4.239001 6.278946 0.000000 5 N 4.959630 3.361491 6.041969 2.974406 0.000000 6 N 2.557688 5.334382 8.664737 3.068699 4.841155 7 N 5.870103 4.482623 6.289802 2.841316 1.350307 8 N 7.028132 4.497821 5.875640 4.795923 2.183823 9 N 9.327408 12.808868 15.677689 9.457041 11.173238 10 C 3.795710 2.865193 5.650465 1.406714 2.456363 11 C 2.828845 3.124756 6.345318 2.385087 3.808959 12 C 3.560388 2.878634 6.362473 2.398402 1.445315 13 C 4.975951 2.361286 4.124232 2.410728 2.824042 14 C 3.945405 4.150512 6.361790 2.806632 4.993661 15 C 1.742673 4.159729 7.805683 2.979092 4.288679 16 C 5.215670 1.351804 3.580650 3.719089 3.279929 17 C 6.201003 3.605981 3.605199 2.741188 3.629777 18 C 2.533079 6.248608 9.919964 4.309463 5.653039 19 C 6.524677 2.334094 2.340133 4.849674 4.313804 20 C 7.354272 4.101031 2.350082 4.126474 4.588366 21 C 5.804698 3.384720 5.776326 4.209357 1.338671 22 C 1.710218 5.997681 10.106345 5.036183 5.796219 23 C 7.464705 3.583232 1.340576 4.975853 4.848584 24 C 3.970844 7.618831 11.063093 5.102963 6.641827 25 C 6.990704 4.987419 6.159431 4.054765 2.083949 26 C 4.692763 8.703281 12.366373 6.459503 7.749257 27 C 4.961215 8.040530 10.988667 4.836068 6.768138 28 C 6.063635 9.972578 13.458938 7.382396 8.789641 29 C 6.275677 9.397669 12.199094 6.006517 7.934826 30 C 6.747392 10.288444 13.386622 7.191106 8.875938 31 C 8.170217 11.674955 14.637686 8.417644 10.125510 32 H 2.785518 2.400381 6.060055 3.295868 4.033728 33 H 3.257360 3.867650 7.397650 2.524337 2.072553 34 H 3.200757 2.292633 6.430815 3.340226 2.055584 35 H 4.380170 4.982418 6.914993 2.510596 5.181474 36 H 4.813609 3.972043 5.429791 3.090614 5.113382 37 H 3.893872 4.678408 7.045026 3.831162 5.900414 38 H 5.145637 4.522834 6.302052 0.971603 2.520815 39 H 6.394889 4.478942 4.486426 2.329558 3.900254 40 H 6.942347 2.573637 2.603576 5.816836 4.979597 41 H 8.300776 5.180370 2.589236 4.748688 5.414404 42 H 5.666089 2.972169 5.839606 4.860042 2.123481 43 H 2.442751 6.800986 11.063407 6.066394 6.593590 44 H 7.943783 5.981576 6.570017 4.653494 3.121552 45 H 4.422224 8.675205 12.609011 6.946076 7.957572 46 H 4.889407 7.423432 10.065024 3.926100 6.135113 47 H 6.761105 10.826491 14.450857 8.413189 9.680298 48 H 7.095799 9.872888 12.310392 6.175150 8.267375 6 7 8 9 10 6 N 0.000000 7 N 5.185521 0.000000 8 N 7.010883 2.251750 0.000000 9 N 7.588856 10.869963 12.955095 0.000000 10 C 3.198187 2.957144 4.399587 10.327001 0.000000 11 C 2.480046 4.453111 5.822668 10.009931 1.553066 12 C 3.562030 2.420613 3.594187 10.396517 1.543581 13 C 4.630948 3.285295 4.143821 11.745945 1.526245 14 C 2.987997 5.378502 6.879138 10.027113 2.539408 15 C 1.295582 4.923046 6.453917 8.844778 2.525929 16 C 5.501909 4.074086 4.236650 12.863359 2.557688 17 C 5.429252 3.608135 4.518390 12.101163 2.540524 18 C 1.375702 6.052608 7.805617 6.844441 4.385981 19 C 6.824538 4.961734 4.696487 14.148255 3.846070 20 C 6.765358 4.574873 4.953297 13.447164 3.829645 21 C 6.066133 2.197229 1.321338 12.432156 3.517964 22 C 2.309624 6.457536 7.909333 7.751308 4.742714 23 C 7.342295 5.145894 5.016350 14.386881 4.309893 24 C 2.447910 6.812013 8.725810 5.378373 5.497032 25 C 6.491109 1.320293 1.352150 12.014815 4.057025 26 C 3.732417 7.971437 9.794159 4.819549 6.775962 27 C 2.821333 6.672554 8.768978 4.820989 5.567738 28 C 4.863535 8.857466 10.768127 3.501028 7.875809 29 C 4.202261 7.704241 9.841239 3.502429 6.859327 30 C 5.054948 8.741180 10.793268 2.586324 7.915710 31 C 6.447358 9.887918 11.964443 1.159611 9.233690 32 H 3.319657 4.918480 5.904216 10.906343 2.132253 33 H 2.996560 2.713867 4.197841 9.422671 2.150095 34 H 3.963725 3.295700 3.911711 11.001008 2.194723 35 H 2.734702 5.318511 7.082515 9.222022 2.810414 36 H 4.018848 5.454689 6.763782 10.973624 2.750767 37 H 3.232075 6.385021 7.828901 10.078997 3.485285 38 H 3.779187 2.022368 4.119793 9.686071 1.927149 39 H 5.186381 3.560616 4.895599 11.382789 2.708822 40 H 7.567052 5.762811 5.175723 14.999361 4.704154 41 H 7.494922 5.184234 5.594947 13.836753 4.699275 42 H 6.370796 3.221507 2.148832 12.993921 3.911692 43 H 3.348913 7.288870 8.636555 7.721035 5.751206 44 H 7.221175 2.096515 2.144162 12.256963 4.891010 45 H 4.091160 8.341131 10.001710 5.619702 7.058125 46 H 2.441412 5.952428 8.109226 5.638026 4.797162 47 H 5.826192 9.790707 11.634979 3.482420 8.848320 48 H 4.829557 7.873065 10.073939 3.484814 7.193482 11 12 13 14 15 11 C 0.000000 12 C 2.537592 0.000000 13 C 2.516053 2.525043 0.000000 14 C 1.525943 3.890336 3.055692 0.000000 15 C 1.500136 2.874044 3.847949 2.482122 0.000000 16 C 3.169110 3.063396 1.390114 3.845185 4.484849 17 C 3.536172 3.651553 1.392148 3.570736 4.870242 18 C 3.659739 4.390371 5.858091 4.262185 2.213514 19 C 4.439309 4.367992 2.443393 4.856331 5.817072 20 C 4.710930 4.806024 2.431694 4.632294 6.125356 21 C 4.790795 2.522964 3.428246 5.992122 5.374045 22 C 3.901691 4.477613 6.139205 4.766516 2.429092 23 C 5.049974 5.066728 2.783663 5.158687 6.496729 24 C 4.919422 5.524513 6.987075 5.297003 3.573547 25 C 5.580841 3.463990 3.998703 6.490993 6.154979 26 C 6.146083 6.645477 8.277611 6.575336 4.714530 27 C 5.194585 5.802265 6.997151 5.319833 4.109182 28 C 7.333113 7.781666 9.376051 7.638536 5.958870 29 C 6.552703 7.072565 8.262249 6.583387 5.490741 30 C 7.511560 7.972040 9.373315 7.645652 6.287030 31 C 8.883211 9.298316 10.669347 8.944891 7.695435 32 H 1.090323 2.802548 2.631179 2.152339 2.108602 33 H 2.845145 1.088451 3.443963 4.166665 2.622144 34 H 2.716049 1.085547 2.894494 4.194499 3.012594 35 H 2.153341 4.160556 3.519755 1.087085 2.720345 36 H 2.163879 4.222645 2.680776 1.088759 3.432391 37 H 2.157581 4.686763 3.995342 1.088473 2.727277 38 H 3.217720 2.427806 2.676345 3.755845 3.737667 39 H 3.714719 3.901408 2.125435 3.554680 4.884295 40 H 5.157216 5.037787 3.415902 5.648874 6.467199 41 H 5.585059 5.719649 3.413852 5.320821 6.973266 42 H 4.941111 2.858475 3.751809 6.226861 5.513440 43 H 4.933184 5.335300 7.133099 5.810852 3.485067 44 H 6.435294 4.443673 4.781089 7.211832 7.009270 45 H 6.330638 6.800776 8.543689 6.890481 4.840416 46 H 4.542064 5.221677 6.154804 4.550751 3.702784 47 H 8.269734 8.673314 10.356426 8.614430 6.851920 48 H 7.013626 7.519678 8.511122 6.901631 6.120002 16 17 18 19 20 16 C 0.000000 17 C 2.366283 0.000000 18 C 6.616191 6.741176 0.000000 19 C 1.380429 2.780560 7.971063 0.000000 20 C 2.749377 1.388223 8.079383 2.421079 0.000000 21 C 3.401430 4.182030 6.825386 4.129459 4.802984 22 C 6.633004 7.220477 1.368597 7.986427 8.493618 23 C 2.357495 2.379728 8.593142 1.383139 1.382057 24 C 7.881698 7.709598 1.466288 9.226247 9.079011 25 C 4.521592 4.141319 7.335475 5.116444 4.771835 26 C 9.091529 9.064283 2.502603 10.452278 10.431516 27 C 8.073500 7.482355 2.473859 9.364085 8.850091 28 C 10.280492 10.050681 3.768296 11.631762 11.428399 29 C 9.388315 8.643968 3.750091 10.660222 9.998612 30 C 10.417896 9.866989 4.258141 11.730639 11.236605 31 C 11.759025 11.079849 5.684833 13.055823 12.437439 32 H 2.765264 3.827375 4.305162 3.982512 4.794023 33 H 4.116165 4.455042 3.617652 5.439074 5.705409 34 H 2.947368 4.203234 4.640588 4.234240 5.204960 35 H 4.563883 3.782142 4.047963 5.579557 4.941859 36 H 3.389589 2.933040 5.320823 4.164601 3.785298 37 H 4.566298 4.565583 4.306725 5.519821 5.515424 38 H 3.946982 2.844108 4.891659 4.992766 4.151901 39 H 3.343523 1.079618 6.515654 3.860138 2.142237 40 H 2.146527 3.859369 8.635798 1.078864 3.403096 41 H 3.828824 2.159324 8.835615 3.391622 1.079560 42 H 3.340443 4.691949 7.055258 4.004451 5.205608 43 H 7.545460 8.252813 2.210276 8.890394 9.514168 44 H 5.390078 4.655512 8.073398 5.856397 5.168098 45 H 9.215517 9.457108 2.732370 10.581792 10.801182 46 H 7.311222 6.525045 2.659546 8.554815 7.879384 47 H 11.209525 11.077533 4.640715 12.570852 12.454903 48 H 9.723875 8.724018 4.614672 10.938263 10.041682 21 22 23 24 25 21 C 0.000000 22 C 6.799814 0.000000 23 C 4.756487 8.801517 0.000000 24 C 7.872678 2.531642 9.733427 0.000000 25 C 2.086990 7.663092 5.203506 8.095748 0.000000 26 C 8.919039 3.019582 11.034293 1.399036 9.218213 27 C 8.073325 3.762816 9.678265 1.398598 7.952358 28 C 9.989842 4.398680 12.128373 2.417479 10.084731 29 C 9.239939 4.942122 10.903298 2.418164 8.937412 30 C 10.138969 5.201473 12.073177 2.792051 9.960316 31 C 11.388006 6.604753 13.336531 4.218765 11.065447 32 H 4.765773 4.219938 4.828279 5.677728 5.908187 33 H 3.240033 3.786587 6.088319 4.636985 3.880061 34 H 2.642520 4.408012 5.188380 5.918830 4.126932 35 H 6.313868 4.844065 5.705730 4.833073 6.493394 36 H 5.970611 5.786055 4.300476 6.350147 6.424894 37 H 6.861473 4.686990 5.911766 5.343296 7.509371 38 H 3.740693 5.598230 5.039340 5.586420 3.218533 39 H 4.671263 7.185792 3.362766 7.313768 4.222983 40 H 4.578765 8.503123 2.156501 9.954643 5.812030 41 H 5.636124 9.355075 2.137157 9.736755 5.282566 42 H 1.077118 6.827318 4.886909 8.216695 3.143429 43 H 7.518543 1.076309 9.769030 2.937655 8.449623 44 H 3.127882 8.510542 5.729974 8.704886 1.077070 45 H 9.040274 2.722800 11.283061 2.156201 9.560294 46 H 7.466519 4.023917 8.771563 2.139433 7.237371 47 H 10.839428 5.057391 13.117676 3.396941 10.994280 48 H 9.586898 5.879843 11.048672 3.397959 9.064471 26 27 28 29 30 26 C 0.000000 27 C 2.409226 0.000000 28 C 1.381262 2.782400 0.000000 29 C 2.783217 1.382070 2.421949 0.000000 30 C 2.404821 2.404195 1.398944 1.397876 0.000000 31 C 3.708795 3.708794 2.446987 2.446522 1.426714 32 H 6.796610 6.121133 8.058627 7.495467 8.367980 33 H 5.707268 4.949847 6.805756 6.182311 7.014186 34 H 6.928011 6.409572 8.157501 7.720940 8.511235 35 H 6.171404 4.603855 7.101362 5.784035 6.938964 36 H 7.647878 6.292002 8.692873 7.521530 8.641193 37 H 6.507850 5.505337 7.589673 6.745422 7.696651 38 H 6.900908 5.255895 7.758593 6.333044 7.514659 39 H 8.697325 6.908047 9.575863 7.977555 9.259520 40 H 11.123537 10.198605 12.351499 11.521978 12.538186 41 H 11.114116 9.375818 12.036548 10.444600 11.735694 42 H 9.196197 8.575581 10.346867 9.797806 10.624419 43 H 2.912008 4.304483 4.243601 5.302698 5.280523 44 H 9.831310 8.419007 10.595698 9.294320 10.352578 45 H 1.080601 3.393798 2.125900 3.863740 3.379005 46 H 3.383285 1.079726 3.862036 2.141146 3.387182 47 H 2.140224 3.862575 1.080190 3.400091 2.152187 48 H 3.863511 2.141728 3.400161 1.080307 2.150986 31 32 33 34 35 31 C 0.000000 32 H 9.764893 0.000000 33 H 8.329273 3.318597 0.000000 34 H 9.878300 2.562997 1.772729 0.000000 35 H 8.175567 3.051325 4.242725 4.686876 0.000000 36 H 9.911809 2.502638 4.718136 4.515088 1.770665 37 H 8.996635 2.477593 4.892164 4.821990 1.768465 38 H 8.683733 4.021474 2.544663 3.482252 3.454818 39 H 10.404155 4.273967 4.491279 4.655499 3.444635 40 H 13.889833 4.519446 6.116465 4.700253 6.463898 41 H 12.872115 5.761913 6.553665 6.206890 5.486368 42 H 11.920033 4.682980 3.632689 2.540409 6.704843 43 H 6.613513 5.153209 4.604111 5.169217 5.901751 44 H 11.369094 6.842662 4.766908 5.174925 7.102470 45 H 4.570752 6.829041 5.892507 6.917750 6.644993 46 H 4.584664 5.551116 4.481848 5.933059 3.735596 47 H 2.667924 8.934837 7.682219 8.981871 8.121820 48 H 2.667105 8.019704 6.682092 8.268952 5.991637 36 37 38 39 40 36 H 0.000000 37 H 1.767685 0.000000 38 H 3.934105 4.792712 0.000000 39 H 3.052730 4.602144 2.386098 0.000000 40 H 4.988279 6.190359 5.963707 4.938922 0.000000 41 H 4.432326 6.197495 4.707499 2.492751 4.286367 42 H 6.203556 6.985275 4.552869 5.337453 4.217942 43 H 6.827216 5.658865 6.574828 8.238252 9.341009 44 H 7.102519 8.264218 3.735746 4.580293 6.580598 45 H 7.971192 6.737199 7.408916 9.201756 11.165802 46 H 5.448894 4.876017 4.369351 5.895408 9.439914 47 H 9.681477 8.508404 8.777716 10.628798 13.253808 48 H 7.751930 7.139328 6.437236 7.953207 11.856129 41 42 43 44 45 41 H 0.000000 42 H 6.124804 0.000000 43 H 10.394562 7.476701 0.000000 44 H 5.479279 4.156188 9.300836 0.000000 45 H 11.556357 9.196672 2.253896 10.251789 0.000000 46 H 8.358800 8.031433 4.771498 7.675140 4.281737 47 H 13.084608 11.150645 4.693022 11.514045 2.449073 48 H 10.382098 10.232647 6.319740 9.309403 4.944012 46 47 48 46 H 0.000000 47 H 4.942221 0.000000 48 H 2.474054 4.291554 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2895260 0.0623127 0.0603625 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.2766610479 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2368377666 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.chk" B after Tr= -0.000267 0.000699 0.000479 Rot= 1.000000 -0.000026 -0.000029 0.000041 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 3.33D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3464 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2602 2155. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55945288 A.U. after 8 cycles NFock= 8 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 -0.000046377 0.000006303 0.000113014 2 9 0.000046330 -0.000139933 0.000052018 3 9 0.000184710 0.000026090 0.000055801 4 8 -0.000005353 -0.000001899 0.000057507 5 7 0.000088093 -0.000170659 -0.000040941 6 7 -0.000143222 -0.000094040 0.000163579 7 7 -0.000085909 0.000001528 -0.000017757 8 7 0.000228900 -0.000182808 0.000042834 9 7 -0.000108812 0.000013450 -0.000048259 10 6 0.000077264 0.000216119 -0.000147307 11 6 0.000028691 -0.000035100 0.000029459 12 6 0.000043448 0.000090808 0.000041813 13 6 -0.000100736 0.000017934 0.000132600 14 6 -0.000031711 -0.000046100 -0.000128977 15 6 0.000079368 0.000108446 -0.000175703 16 6 -0.000055156 0.000035810 -0.000108024 17 6 -0.000061778 -0.000052497 -0.000098386 18 6 -0.000027593 0.000017734 0.000037945 19 6 0.000147206 0.000016745 0.000070135 20 6 0.000070811 -0.000018228 0.000043363 21 6 -0.000193737 0.000095385 0.000102153 22 6 0.000064788 -0.000006607 -0.000038605 23 6 -0.000294389 -0.000030278 -0.000161688 24 6 0.000089232 -0.000046044 0.000060524 25 6 -0.000033525 0.000121602 -0.000056667 26 6 0.000041204 0.000053915 -0.000035570 27 6 0.000024376 0.000028033 -0.000210425 28 6 -0.000089062 -0.000046425 0.000087186 29 6 -0.000062644 -0.000038862 0.000130173 30 6 -0.000040643 0.000067081 -0.000212636 31 6 0.000150603 -0.000033701 0.000151811 32 1 -0.000092503 -0.000052306 0.000067199 33 1 0.000012582 0.000019348 0.000019889 34 1 0.000024616 -0.000004670 -0.000061787 35 1 -0.000006253 0.000003785 0.000040624 36 1 0.000025247 -0.000006001 0.000014113 37 1 -0.000002485 0.000011989 -0.000008933 38 1 -0.000003759 0.000010255 -0.000013824 39 1 0.000035023 0.000029451 0.000050254 40 1 -0.000020744 -0.000000496 -0.000004734 41 1 -0.000028986 0.000008308 -0.000008362 42 1 -0.000011073 -0.000010697 -0.000000307 43 1 0.000026699 -0.000016323 -0.000005109 44 1 0.000008529 0.000000771 -0.000006437 45 1 0.000004705 0.000011351 0.000024887 46 1 0.000015612 0.000001749 0.000029698 47 1 0.000022339 0.000004989 0.000004433 48 1 0.000006074 0.000014696 -0.000032573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294389 RMS 0.000082264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000204063 RMS 0.000047671 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= -6.20D-06 DEPred=-6.21D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.44D-02 DXNew= 8.4853D-01 7.3275D-02 Trust test= 9.98D-01 RLast= 2.44D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00211 0.00343 0.00392 0.00430 0.00888 Eigenvalues --- 0.01023 0.01172 0.01320 0.01509 0.01648 Eigenvalues --- 0.01723 0.01744 0.01790 0.01841 0.02020 Eigenvalues --- 0.02114 0.02121 0.02182 0.02189 0.02211 Eigenvalues --- 0.02221 0.02224 0.02228 0.02239 0.02256 Eigenvalues --- 0.02261 0.02282 0.02286 0.02313 0.02318 Eigenvalues --- 0.02329 0.02335 0.02406 0.02519 0.02563 Eigenvalues --- 0.02597 0.02621 0.03782 0.03964 0.04829 Eigenvalues --- 0.05324 0.05471 0.05614 0.05731 0.05745 Eigenvalues --- 0.06071 0.06705 0.07786 0.09217 0.12657 Eigenvalues --- 0.14801 0.15865 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16009 0.16039 0.16154 0.16794 Eigenvalues --- 0.17204 0.18537 0.19265 0.21858 0.22179 Eigenvalues --- 0.22405 0.22408 0.23277 0.23648 0.23907 Eigenvalues --- 0.24027 0.24385 0.24583 0.24886 0.24950 Eigenvalues --- 0.24991 0.25000 0.25000 0.25201 0.26532 Eigenvalues --- 0.26739 0.27418 0.29045 0.29542 0.29938 Eigenvalues --- 0.30182 0.31225 0.32644 0.33296 0.34671 Eigenvalues --- 0.34938 0.34973 0.35063 0.35216 0.35521 Eigenvalues --- 0.35812 0.35927 0.35937 0.36010 0.36037 Eigenvalues --- 0.36069 0.36144 0.36253 0.36350 0.36431 Eigenvalues --- 0.36504 0.39543 0.41368 0.42149 0.42886 Eigenvalues --- 0.43428 0.43912 0.45365 0.45984 0.46597 Eigenvalues --- 0.47298 0.47482 0.47854 0.47993 0.48158 Eigenvalues --- 0.48404 0.48816 0.49332 0.50268 0.52212 Eigenvalues --- 0.53112 0.53477 0.55799 0.56836 0.60198 Eigenvalues --- 0.62013 0.65649 1.28276 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-1.62796181D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.12580 0.74457 -0.49454 -0.29841 -0.13926 RFO-DIIS coefs: 0.06184 Iteration 1 RMS(Cart)= 0.01511109 RMS(Int)= 0.00004754 Iteration 2 RMS(Cart)= 0.00008736 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29318 0.00012 -0.00108 0.00083 -0.00025 3.29292 R2 3.23184 0.00009 -0.00017 0.00051 0.00035 3.23219 R3 2.55454 0.00008 -0.00042 0.00039 -0.00003 2.55451 R4 2.53332 -0.00019 0.00054 -0.00065 -0.00011 2.53322 R5 2.65830 -0.00003 -0.00025 0.00035 0.00010 2.65841 R6 1.83606 0.00001 0.00022 -0.00006 0.00017 1.83623 R7 2.55171 0.00007 -0.00045 0.00069 0.00023 2.55194 R8 2.73125 -0.00011 0.00103 -0.00074 0.00029 2.73154 R9 2.52972 0.00009 -0.00008 0.00001 -0.00007 2.52965 R10 2.44829 -0.00019 0.00030 -0.00048 -0.00018 2.44812 R11 2.59970 -0.00001 -0.00056 0.00024 -0.00032 2.59938 R12 2.49499 -0.00002 0.00022 -0.00022 0.00001 2.49500 R13 2.49697 -0.00013 -0.00015 0.00004 -0.00011 2.49686 R14 2.55519 -0.00001 -0.00056 0.00023 -0.00033 2.55486 R15 2.19135 -0.00007 -0.00012 -0.00005 -0.00017 2.19118 R16 2.93487 0.00008 -0.00153 0.00150 -0.00003 2.93483 R17 2.91695 -0.00002 0.00015 -0.00001 0.00014 2.91709 R18 2.88418 0.00008 -0.00042 0.00025 -0.00017 2.88402 R19 2.88361 0.00008 -0.00056 0.00060 0.00004 2.88366 R20 2.83485 0.00003 -0.00034 0.00043 0.00009 2.83494 R21 2.06041 0.00012 -0.00015 0.00037 0.00022 2.06064 R22 2.05687 0.00002 0.00001 0.00006 0.00007 2.05695 R23 2.05139 -0.00006 0.00036 -0.00028 0.00008 2.05147 R24 2.62693 -0.00005 0.00058 -0.00040 0.00018 2.62712 R25 2.63078 0.00004 -0.00082 0.00033 -0.00049 2.63029 R26 2.05429 -0.00003 -0.00002 -0.00020 -0.00022 2.05407 R27 2.05746 -0.00003 0.00018 -0.00008 0.00010 2.05755 R28 2.05692 -0.00001 0.00011 -0.00007 0.00004 2.05696 R29 2.60863 -0.00005 0.00022 -0.00018 0.00003 2.60866 R30 2.62336 -0.00001 0.00033 -0.00015 0.00018 2.62355 R31 2.04018 -0.00000 0.00010 -0.00003 0.00008 2.04026 R32 2.58627 -0.00003 0.00032 -0.00022 0.00010 2.58637 R33 2.77088 0.00006 -0.00024 0.00033 0.00009 2.77097 R34 2.61375 0.00009 -0.00038 0.00041 0.00002 2.61378 R35 2.03876 0.00001 -0.00012 0.00007 -0.00005 2.03871 R36 2.61171 -0.00000 -0.00043 0.00018 -0.00025 2.61146 R37 2.04007 0.00002 -0.00018 0.00013 -0.00005 2.04002 R38 2.03546 0.00000 -0.00002 0.00012 0.00009 2.03555 R39 2.03393 0.00001 -0.00021 0.00014 -0.00008 2.03385 R40 2.64380 -0.00001 -0.00012 -0.00003 -0.00015 2.64365 R41 2.64297 0.00012 -0.00100 0.00070 -0.00030 2.64267 R42 2.03537 0.00001 -0.00012 0.00019 0.00006 2.03543 R43 2.61021 -0.00008 0.00023 -0.00029 -0.00006 2.61014 R44 2.04204 0.00002 0.00008 0.00009 0.00016 2.04220 R45 2.61173 -0.00007 0.00051 -0.00038 0.00013 2.61187 R46 2.04039 -0.00003 0.00028 -0.00019 0.00009 2.04047 R47 2.64362 0.00007 -0.00062 0.00042 -0.00020 2.64342 R48 2.04126 0.00002 -0.00006 0.00011 0.00005 2.04131 R49 2.64160 -0.00002 -0.00025 0.00001 -0.00024 2.64137 R50 2.04148 0.00003 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Maximum Force 0.000204 0.000002 NO RMS Force 0.000048 0.000001 NO Maximum Displacement 0.084460 0.000006 NO RMS Displacement 0.015109 0.000004 NO Predicted change in Energy=-6.063033D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747263 -1.569652 2.604555 2 9 0 -3.556975 -0.943098 1.734223 3 9 0 -6.923785 -0.951388 -1.507369 4 8 0 -0.780040 0.309529 -1.214751 5 7 0 -2.183291 1.987760 0.803822 6 7 0 1.564308 -1.044751 0.238746 7 7 0 -1.976793 2.724631 -0.308852 8 7 0 -3.799553 3.455874 0.791239 9 7 0 8.656897 0.784531 -1.744362 10 6 0 -1.501667 -0.187022 -0.113985 11 6 0 -0.863931 -1.547327 0.279486 12 6 0 -1.375475 0.815312 1.053181 13 6 0 -2.966717 -0.397251 -0.486257 14 6 0 -0.778195 -2.482040 -0.923647 15 6 0 0.492996 -1.365326 0.892818 16 6 0 -3.928841 -0.767238 0.446542 17 6 0 -3.404822 -0.222537 -1.795798 18 6 0 2.657602 -0.936164 1.066401 19 6 0 -5.260644 -0.960114 0.138765 20 6 0 -4.732522 -0.405695 -2.157876 21 6 0 -3.278638 2.426809 1.435798 22 6 0 2.399481 -1.184317 2.387381 23 6 0 -5.636624 -0.771630 -1.178893 24 6 0 3.953385 -0.572773 0.484134 25 6 0 -2.971137 3.592289 -0.268457 26 6 0 5.127147 -0.570370 1.245291 27 6 0 4.023720 -0.218963 -0.866979 28 6 0 6.337169 -0.220708 0.678390 29 6 0 5.229038 0.131494 -1.445515 30 6 0 6.394415 0.133062 -0.673763 31 6 0 7.642212 0.492873 -1.264948 32 1 0 -1.517715 -1.983829 1.035194 33 1 0 -0.332360 1.115239 1.135440 34 1 0 -1.699696 0.384474 1.995394 35 1 0 -0.104869 -2.064389 -1.667759 36 1 0 -1.760511 -2.618807 -1.372934 37 1 0 -0.399379 -3.454898 -0.615640 38 1 0 -1.021487 1.245821 -1.310895 39 1 0 -2.676334 0.057761 -2.541720 40 1 0 -5.972672 -1.242821 0.898359 41 1 0 -5.065135 -0.269228 -3.175784 42 1 0 -3.645398 1.979210 2.344331 43 1 0 3.074104 -1.159404 3.225605 44 1 0 -3.093972 4.347186 -1.026872 45 1 0 5.100381 -0.850755 2.288628 46 1 0 3.117024 -0.222364 -1.453321 47 1 0 7.238919 -0.223031 1.273121 48 1 0 5.274715 0.404853 -2.489684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435822 0.000000 3 F 8.725546 4.673691 0.000000 4 O 4.522287 4.239916 6.278626 0.000000 5 N 4.948331 3.367876 6.037589 2.976611 0.000000 6 N 2.557369 5.336134 8.666335 3.072897 4.853857 7 N 5.860827 4.485908 6.278717 2.843517 1.350431 8 N 7.015523 4.505443 5.870978 4.800098 2.183533 9 N 9.328321 12.816549 15.678879 9.463715 11.200477 10 C 3.789435 2.865626 5.650233 1.406768 2.456961 11 C 2.828850 3.119911 6.345851 2.384889 3.809525 12 C 3.549765 2.883534 6.360927 2.398723 1.445470 13 C 4.972051 2.361543 4.124091 2.410766 2.822471 14 C 3.950656 4.141767 6.360182 2.806706 4.993752 15 C 1.742540 4.157945 7.806465 2.977853 4.291109 16 C 5.212181 1.351788 3.580695 3.719444 3.280946 17 C 6.198196 3.606023 3.605207 2.740472 3.624303 18 C 2.533105 6.250360 9.921064 4.309616 5.661495 19 C 6.522776 2.334151 2.340058 4.849722 4.313046 20 C 7.352795 4.101115 2.350016 4.125911 4.582452 21 C 5.791854 3.394526 5.775946 4.213226 1.338634 22 C 1.710401 5.997014 10.106762 5.031529 5.794095 23 C 7.463601 3.583376 1.340520 4.975600 4.844678 24 C 3.971041 7.622688 11.064459 5.105877 6.657126 25 C 6.980425 4.992361 6.148442 4.058681 2.084465 26 C 4.693564 8.705858 12.367186 6.459171 7.757669 27 C 4.960955 8.047208 10.990652 4.845241 6.796189 28 C 6.064389 9.976509 13.459731 7.383753 8.802915 29 C 6.275609 9.405292 12.201130 6.016142 7.965417 30 C 6.748105 10.294983 13.388255 7.196987 8.899449 31 C 8.171131 11.682416 14.639431 8.424398 10.151602 32 H 2.786496 2.393814 6.062686 3.296348 4.033615 33 H 3.245386 3.872136 7.396099 2.524478 2.072971 34 H 3.190187 2.297857 6.430007 3.340122 2.055295 35 H 4.384468 4.974717 6.911014 2.509294 5.181550 36 H 4.817684 3.961024 5.427500 3.092166 5.112482 37 H 3.903665 4.669197 7.044900 3.830763 5.900826 38 H 5.136742 4.526899 6.301068 0.971691 2.524340 39 H 6.391685 4.478944 4.486548 2.328124 3.893667 40 H 6.940854 2.573731 2.603282 5.817083 4.980462 41 H 8.299843 5.180425 2.589118 4.747909 5.407058 42 H 5.653107 2.986626 5.845667 4.864687 2.123911 43 H 2.442988 6.800163 11.063548 6.060441 6.588617 44 H 7.934187 5.985409 6.555398 4.657494 3.122125 45 H 4.423376 8.675581 12.609531 6.942570 7.956990 46 H 4.888488 7.431161 10.067385 3.940423 6.170307 47 H 6.762226 10.829702 14.451430 8.412897 9.689473 48 H 7.095615 9.882161 12.312909 6.188263 8.305096 6 7 8 9 10 6 N 0.000000 7 N 5.200721 0.000000 8 N 7.023665 2.251082 0.000000 9 N 7.588400 10.904130 12.989553 0.000000 10 C 3.203174 2.956593 4.401181 10.334335 0.000000 11 C 2.480037 4.453564 5.823383 10.008980 1.553048 12 C 3.572878 2.421202 3.594069 10.415165 1.543656 13 C 4.634120 3.279873 4.143934 11.751078 1.526156 14 C 2.984004 5.378107 6.879554 10.018234 2.538912 15 C 1.295487 4.926623 6.456025 8.844539 2.526011 16 C 5.504078 4.071149 4.239127 12.868910 2.557735 17 C 5.432095 3.596675 4.514341 12.103797 2.540030 18 C 1.375535 6.063857 7.814125 6.844905 4.387943 19 C 6.826208 4.955944 4.696962 14.152310 3.845966 20 C 6.767737 4.562003 4.947669 13.448575 3.829325 21 C 6.077728 2.197112 1.321280 12.460637 3.520165 22 C 2.309464 6.457656 7.906140 7.752607 4.740294 23 C 7.344230 5.135676 5.012788 14.389098 4.309717 24 C 2.447584 6.831450 8.742559 5.378801 5.501285 25 C 6.506124 1.320296 1.351975 12.052924 4.057881 26 C 3.732558 7.983631 9.803202 4.820054 6.777593 27 C 2.820153 6.706893 8.801006 4.821113 5.576552 28 C 4.863388 8.875339 10.783465 3.501624 7.878855 29 C 4.201254 7.742116 9.877754 3.502283 6.868538 30 C 5.054686 8.770776 10.821473 2.586392 7.922368 31 C 6.447194 9.920692 11.996719 1.159520 9.241077 32 H 3.318894 4.918009 5.903953 10.904700 2.132929 33 H 3.011140 2.716668 4.197436 9.445071 2.150402 34 H 3.972684 3.295856 3.910611 11.018386 2.194380 35 H 2.731405 5.318405 7.083125 9.213618 2.808873 36 H 4.016166 5.452648 6.763363 10.965539 2.750551 37 H 3.224105 6.385055 7.829384 10.062947 3.485070 38 H 3.786085 2.025730 4.125646 9.699062 1.927747 39 H 5.189370 3.547852 4.890543 11.384467 2.708073 40 H 7.568381 5.758913 5.177997 15.003947 4.704194 41 H 7.497330 5.169172 5.587070 13.836674 4.698901 42 H 6.381133 3.221688 2.148579 13.018876 3.915541 43 H 3.348724 7.286266 8.629836 7.723149 5.747701 44 H 7.237011 2.096741 2.144251 12.300009 4.891609 45 H 4.091877 8.343661 9.999901 5.620318 7.056920 46 H 2.439332 5.995128 8.149019 5.638150 4.809094 47 H 5.826351 9.804117 11.645360 3.482966 8.850040 48 H 4.828333 7.919707 10.120055 3.484080 7.205110 11 12 13 14 15 11 C 0.000000 12 C 2.538177 0.000000 13 C 2.516097 2.524328 0.000000 14 C 1.525965 3.890645 3.054060 0.000000 15 C 1.500184 2.876122 3.848198 2.482443 0.000000 16 C 3.167036 3.064661 1.390211 3.839862 4.484363 17 C 3.538079 3.648569 1.391890 3.572838 4.871099 18 C 3.659774 4.396993 5.859534 4.260836 2.213556 19 C 4.437984 4.368390 2.443270 4.851528 5.816972 20 C 4.712755 4.803281 2.431553 4.633707 6.126473 21 C 4.791829 2.522964 3.430292 5.992995 5.375903 22 C 3.901904 4.475365 6.137862 4.769132 2.429232 23 C 5.050463 5.065366 2.783578 5.157033 6.497438 24 C 4.919163 5.536004 6.990012 5.292919 3.573437 25 C 5.581775 3.464746 3.995484 6.491205 6.158468 26 C 6.146563 6.651399 8.278820 6.575092 4.715034 27 C 5.193078 5.823061 7.003066 5.308777 4.108168 28 C 7.333136 7.790936 9.378159 7.636004 5.959068 29 C 6.551209 7.094411 8.268624 6.571891 5.489841 30 C 7.511056 7.988678 9.378015 7.638555 6.286977 31 C 8.882689 9.316457 10.674645 8.936993 7.695463 32 H 1.090442 2.802810 2.632803 2.152246 2.108501 33 H 2.846838 1.088490 3.443453 4.168816 2.625506 34 H 2.715640 1.085591 2.893965 4.193670 3.014195 35 H 2.152972 4.160604 3.516456 1.086969 2.720788 36 H 2.163889 4.222257 2.678887 1.088811 3.432658 37 H 2.157750 4.687474 3.994642 1.088495 2.727286 38 H 3.218045 2.428889 2.676496 3.755809 3.737392 39 H 3.717568 3.897362 2.125155 3.559730 4.885271 40 H 5.155092 5.039256 3.415834 5.642515 6.466831 41 H 5.587713 5.716114 3.413693 5.324144 6.974795 42 H 4.943340 2.859070 3.757713 6.229229 5.515353 43 H 4.933378 5.330823 7.130940 5.814281 3.485171 44 H 6.436221 4.444545 4.776834 7.211921 7.013154 45 H 6.332051 6.799912 8.543050 6.894741 4.841597 46 H 4.539399 5.248034 6.162605 4.534249 3.700844 47 H 8.270263 8.679534 10.357643 8.614118 6.852514 48 H 7.011581 7.546216 8.519288 6.886533 6.118797 16 17 18 19 20 16 C 0.000000 17 C 2.366301 0.000000 18 C 6.617702 6.741990 0.000000 19 C 1.380445 2.780400 7.972433 0.000000 20 C 2.749475 1.388321 8.080303 2.420920 0.000000 21 C 3.406365 4.180689 6.832641 4.133024 4.801182 22 C 6.632380 7.218999 1.368647 7.986492 8.493002 23 C 2.357665 2.379708 8.594335 1.383152 1.381925 24 C 7.884713 7.711288 1.466336 9.228631 9.080369 25 C 4.520386 4.132040 7.346526 5.111951 4.759859 26 C 9.093276 9.064420 2.502890 10.453827 10.431766 27 C 8.078933 7.486385 2.473583 9.368043 8.852856 28 C 10.283161 10.051269 3.768507 11.633881 11.428766 29 C 9.394378 8.648213 3.749920 10.664660 10.001435 30 C 10.422822 9.869674 4.258542 11.734378 11.238397 31 C 11.764623 11.082896 5.685392 13.060064 12.439405 32 H 2.764079 3.831167 4.304863 3.982599 4.798041 33 H 4.117399 4.452171 3.626692 5.439525 5.702684 34 H 2.948638 4.201078 4.646844 4.235013 5.203082 35 H 4.558029 3.781336 4.047192 5.573595 4.940309 36 H 3.382375 2.936781 5.319903 4.157815 3.787724 37 H 4.561672 4.568765 4.303303 5.515883 5.518357 38 H 3.948885 2.841037 4.893699 4.993807 4.149297 39 H 3.343518 1.079659 6.515926 3.860017 2.142438 40 H 2.146524 3.859186 8.637356 1.078838 3.402841 41 H 3.828893 2.159440 8.836379 3.391427 1.079532 42 H 3.350360 4.695341 7.061184 4.014120 5.209556 43 H 7.544416 8.250375 2.210310 8.890237 9.512799 44 H 5.387512 4.644378 8.085553 5.849838 5.153047 45 H 9.215589 9.455986 2.732819 10.582282 10.800715 46 H 7.317826 6.530832 2.658868 8.559458 7.883234 47 H 11.211523 11.077342 4.641095 12.572554 12.454739 48 H 9.731426 8.729803 4.614471 10.943749 10.045490 21 22 23 24 25 21 C 0.000000 22 C 6.796085 0.000000 23 C 4.756755 8.801569 0.000000 24 C 7.887034 2.531986 9.735166 0.000000 25 C 2.087435 7.662439 5.193987 8.115611 0.000000 26 C 8.926174 3.020176 11.035214 1.398958 9.230459 27 C 8.101069 3.763099 9.681166 1.398439 7.988235 28 C 10.002337 4.399384 12.129499 2.417461 10.103466 29 C 9.270975 4.942554 10.906389 2.418021 8.978053 30 C 10.162650 5.202459 12.075575 2.792410 9.992201 31 C 11.414863 6.605960 13.339186 4.219282 11.101467 32 H 4.766032 4.220433 4.830841 5.676942 5.908049 33 H 3.238978 3.783949 6.087005 4.652010 3.881990 34 H 2.641465 4.406587 5.187685 5.929380 4.126943 35 H 6.314723 4.846696 5.701801 4.829594 6.493962 36 H 5.970923 5.788201 4.298135 6.346933 6.423644 37 H 6.862434 4.691193 5.911507 5.335044 7.509815 38 H 3.746169 5.593375 5.038554 5.592742 3.223931 39 H 4.668598 7.183501 3.362812 7.314816 4.212782 40 H 4.583977 8.503738 2.156369 9.957266 5.809386 41 H 5.632661 9.354501 2.136956 9.737599 5.267703 42 H 1.077168 6.822780 4.893384 8.228879 3.143774 43 H 7.511435 1.076269 9.768661 2.938185 8.445827 44 H 3.128369 8.510738 5.717558 8.726647 1.077103 45 H 9.037571 2.723210 11.283316 2.156171 9.561836 46 H 7.501307 4.023831 8.775156 2.139163 7.281565 47 H 10.847447 5.058241 13.118420 3.396993 11.008105 48 H 9.625879 5.880322 11.052583 3.397831 9.115244 26 27 28 29 30 26 C 0.000000 27 C 2.408883 0.000000 28 C 1.381229 2.782124 0.000000 29 C 2.782702 1.382142 2.421358 0.000000 30 C 2.404901 2.404464 1.398838 1.397751 0.000000 31 C 3.709089 3.709256 2.447222 2.446755 1.426872 32 H 6.796778 6.118865 8.058233 7.493142 8.366813 33 H 5.714855 4.976466 6.817351 6.209528 7.034727 34 H 6.933986 6.427659 8.166514 7.740233 8.526560 35 H 6.171867 4.592613 7.099538 5.772509 6.932352 36 H 7.647943 6.282720 8.690871 7.511539 8.635070 37 H 6.505848 5.486188 7.583903 6.725324 7.683259 38 H 6.902053 5.272264 7.762589 6.350504 7.525940 39 H 8.696569 6.911733 9.575484 7.981353 9.261393 40 H 11.125581 10.202576 12.354162 11.526526 12.542307 41 H 11.113919 9.377654 12.036177 10.446263 11.736406 42 H 9.201402 8.599991 10.356962 9.825101 10.644952 43 H 2.912660 4.305280 4.244649 5.303727 5.282045 44 H 9.845398 8.457944 10.616967 9.339154 10.388118 45 H 1.080687 3.393554 2.125905 3.863313 3.379079 46 H 3.382929 1.079772 3.861804 2.141467 3.387526 47 H 2.140327 3.862324 1.080214 3.399455 2.151824 48 H 3.863013 2.141799 3.399533 1.080324 2.150620 31 32 33 34 35 31 C 0.000000 32 H 9.763656 0.000000 33 H 8.351228 3.319539 0.000000 34 H 9.895091 2.562023 1.772892 0.000000 35 H 8.168177 3.050997 4.244963 4.686053 0.000000 36 H 9.904818 2.502245 4.719604 4.513206 1.770721 37 H 8.981854 2.477897 4.894582 4.821732 1.768391 38 H 8.696478 4.022564 2.544898 3.483308 3.453263 39 H 10.406338 4.278411 4.487091 4.652523 3.446702 40 H 13.894518 4.518237 6.117988 4.702117 6.456861 41 H 12.872792 5.766835 6.550005 6.204401 5.486436 42 H 11.943460 4.684715 3.630989 2.539822 6.706929 43 H 6.615338 5.153870 4.598563 5.165863 5.905072 44 H 11.409560 6.842401 4.769441 5.175054 7.103081 45 H 4.571011 6.830384 5.891489 6.917573 6.649852 46 H 4.585235 5.547636 4.515431 5.955055 3.717476 47 H 2.667763 8.935080 7.689876 8.988302 8.122229 48 H 2.666978 8.016711 6.714571 8.292089 5.976005 36 37 38 39 40 36 H 0.000000 37 H 1.767830 0.000000 38 H 3.935143 4.792406 0.000000 39 H 3.060850 4.607936 2.380112 0.000000 40 H 4.979399 6.184422 5.965600 4.938776 0.000000 41 H 4.437491 6.202589 4.703644 2.493056 4.286041 42 H 6.205853 6.987674 4.558887 5.338965 4.229482 43 H 6.830074 5.664763 6.568013 8.234747 9.341691 44 H 7.100911 8.264530 3.740899 4.568190 6.575835 45 H 7.975267 6.742677 7.404692 9.199725 11.166874 46 H 5.435048 4.849338 4.393532 5.901362 9.444274 47 H 9.681482 8.506232 8.778894 10.627516 13.256190 48 H 7.738478 7.113723 6.460567 7.958791 11.861593 41 42 43 44 45 41 H 0.000000 42 H 6.127217 0.000000 43 H 10.393141 7.468550 0.000000 44 H 5.460273 4.156488 9.297916 0.000000 45 H 11.555764 9.192413 2.253661 10.254683 0.000000 46 H 8.361626 8.062223 4.772026 7.722636 4.281444 47 H 13.083755 11.156420 4.694110 11.530198 2.449211 48 H 10.384489 10.267167 6.320926 9.365720 4.943602 46 47 48 46 H 0.000000 47 H 4.942015 0.000000 48 H 2.474485 4.290809 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899189 0.0621723 0.0603390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.9885713175 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.9487447417 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.chk" B after Tr= -0.000277 -0.000930 -0.000474 Rot= 1.000000 0.000212 -0.000018 0.000082 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= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1360 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2601 2151. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55945657 A.U. after 9 cycles NFock= 9 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 0.000072521 -0.000011809 0.000231436 2 9 0.000043397 -0.000007377 0.000046915 3 9 0.000137209 0.000020855 0.000035029 4 8 0.000071889 0.000102565 0.000089933 5 7 0.000106649 -0.000087351 -0.000247642 6 7 -0.000235764 0.000023235 -0.000002103 7 7 0.000172860 -0.000182094 -0.000083385 8 7 -0.000118576 -0.000028386 0.000186604 9 7 0.000087069 0.000057297 -0.000101438 10 6 -0.000005940 0.000358947 -0.000117372 11 6 0.000036688 -0.000201301 0.000091608 12 6 -0.000011144 0.000086075 0.000010469 13 6 -0.000080047 -0.000073105 0.000295967 14 6 -0.000033029 -0.000047004 -0.000073159 15 6 0.000029227 0.000095567 -0.000223025 16 6 -0.000064655 -0.000015981 -0.000175358 17 6 -0.000194330 -0.000021729 -0.000279459 18 6 0.000062410 -0.000073159 0.000120945 19 6 0.000169090 0.000018081 0.000121665 20 6 0.000157279 0.000026904 -0.000006576 21 6 -0.000234572 0.000193241 0.000063189 22 6 -0.000018514 0.000029428 -0.000112216 23 6 -0.000265546 -0.000039753 -0.000088075 24 6 0.000034702 -0.000034585 0.000126738 25 6 0.000137221 -0.000118289 0.000107761 26 6 0.000063117 0.000001512 0.000113182 27 6 0.000079799 0.000060576 -0.000323808 28 6 0.000058293 -0.000039961 0.000183690 29 6 -0.000133755 0.000004818 -0.000073307 30 6 -0.000015149 0.000061788 -0.000185340 31 6 -0.000184692 -0.000104357 0.000223352 32 1 -0.000055240 0.000054723 -0.000029561 33 1 -0.000012717 0.000024215 0.000038756 34 1 0.000043979 0.000000702 -0.000052792 35 1 0.000025903 -0.000013429 -0.000038777 36 1 0.000071746 0.000004509 0.000034356 37 1 -0.000014605 0.000034837 -0.000004732 38 1 -0.000058067 -0.000121241 0.000086487 39 1 -0.000022895 0.000021476 0.000048779 40 1 -0.000027573 -0.000007255 0.000018949 41 1 -0.000017962 0.000001091 -0.000036655 42 1 0.000030787 -0.000034901 -0.000044848 43 1 0.000031692 -0.000036727 0.000023355 44 1 0.000013762 -0.000032539 0.000011892 45 1 0.000018321 0.000032010 -0.000025328 46 1 0.000094299 0.000024004 0.000009897 47 1 -0.000014560 -0.000011046 0.000040263 48 1 -0.000030577 0.000004922 -0.000036260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000358947 RMS 0.000107287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000292618 RMS 0.000072232 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= -3.69D-06 DEPred=-6.06D-06 R= 6.09D-01 TightC=F SS= 1.41D+00 RLast= 3.75D-02 DXNew= 8.4853D-01 1.1263D-01 Trust test= 6.09D-01 RLast= 3.75D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00164 0.00360 0.00426 0.00492 0.00872 Eigenvalues --- 0.01010 0.01178 0.01322 0.01512 0.01693 Eigenvalues --- 0.01728 0.01744 0.01786 0.01840 0.02028 Eigenvalues --- 0.02114 0.02121 0.02182 0.02188 0.02213 Eigenvalues --- 0.02224 0.02227 0.02236 0.02240 0.02257 Eigenvalues --- 0.02261 0.02284 0.02286 0.02313 0.02319 Eigenvalues --- 0.02331 0.02347 0.02443 0.02524 0.02575 Eigenvalues --- 0.02613 0.02683 0.03853 0.03938 0.04824 Eigenvalues --- 0.05329 0.05505 0.05667 0.05745 0.05747 Eigenvalues --- 0.06049 0.06719 0.07747 0.09222 0.12735 Eigenvalues --- 0.15188 0.15856 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16014 0.16041 0.16313 0.16759 Eigenvalues --- 0.17149 0.18266 0.18572 0.22008 0.22319 Eigenvalues --- 0.22405 0.22547 0.23301 0.23649 0.23970 Eigenvalues --- 0.24084 0.24357 0.24658 0.24925 0.24987 Eigenvalues --- 0.24998 0.25000 0.25015 0.25371 0.26275 Eigenvalues --- 0.27455 0.27872 0.28937 0.29418 0.29884 Eigenvalues --- 0.30697 0.32351 0.33125 0.33403 0.34749 Eigenvalues --- 0.34939 0.34974 0.35066 0.35324 0.35467 Eigenvalues --- 0.35813 0.35926 0.35937 0.36003 0.36037 Eigenvalues --- 0.36090 0.36147 0.36229 0.36350 0.36472 Eigenvalues --- 0.36550 0.40293 0.41550 0.42154 0.42886 Eigenvalues --- 0.43457 0.44001 0.45794 0.46184 0.46585 Eigenvalues --- 0.47312 0.47719 0.47959 0.48028 0.48381 Eigenvalues --- 0.48518 0.48817 0.49418 0.50653 0.52616 Eigenvalues --- 0.53275 0.54405 0.55666 0.57548 0.61094 Eigenvalues --- 0.65562 0.66923 1.28649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-4.52561316D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.28794 0.10643 -0.27939 0.01002 -0.09358 RFO-DIIS coefs: 0.02298 -0.05440 Iteration 1 RMS(Cart)= 0.00989568 RMS(Int)= 0.00002018 Iteration 2 RMS(Cart)= 0.00003747 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29292 0.00021 -0.00036 0.00058 0.00022 3.29314 R2 3.23219 -0.00001 0.00004 -0.00002 0.00002 3.23221 R3 2.55451 0.00006 -0.00017 0.00011 -0.00006 2.55445 R4 2.53322 -0.00014 0.00017 -0.00023 -0.00006 2.53316 R5 2.65841 -0.00014 0.00030 -0.00035 -0.00005 2.65835 R6 1.83623 -0.00011 0.00009 -0.00013 -0.00004 1.83619 R7 2.55194 -0.00019 0.00023 -0.00031 -0.00009 2.55186 R8 2.73154 -0.00028 0.00031 -0.00051 -0.00021 2.73134 R9 2.52965 0.00018 -0.00024 0.00032 0.00008 2.52973 R10 2.44812 -0.00010 0.00009 -0.00014 -0.00005 2.44807 R11 2.59938 0.00013 -0.00008 0.00018 0.00009 2.59948 R12 2.49500 -0.00001 -0.00005 0.00002 -0.00003 2.49497 R13 2.49686 -0.00017 0.00021 -0.00028 -0.00007 2.49679 R14 2.55486 0.00016 -0.00009 0.00017 0.00009 2.55495 R15 2.19118 0.00013 -0.00005 0.00008 0.00003 2.19120 R16 2.93483 0.00011 0.00000 0.00023 0.00023 2.93506 R17 2.91709 -0.00013 0.00021 -0.00042 -0.00021 2.91688 R18 2.88402 0.00017 -0.00015 0.00047 0.00033 2.88434 R19 2.88366 0.00007 0.00000 0.00016 0.00016 2.88381 R20 2.83494 0.00001 0.00013 -0.00005 0.00008 2.83501 R21 2.06064 -0.00001 0.00002 -0.00003 -0.00001 2.06063 R22 2.05695 -0.00000 0.00001 -0.00000 0.00001 2.05696 R23 2.05147 -0.00006 0.00003 -0.00013 -0.00009 2.05138 R24 2.62712 -0.00010 0.00018 -0.00018 -0.00000 2.62712 R25 2.63029 0.00025 -0.00030 0.00045 0.00016 2.63045 R26 2.05407 0.00003 -0.00013 0.00011 -0.00002 2.05405 R27 2.05755 -0.00008 0.00007 -0.00018 -0.00011 2.05744 R28 2.05696 -0.00004 0.00002 -0.00007 -0.00006 2.05690 R29 2.60866 -0.00009 0.00005 -0.00014 -0.00009 2.60857 R30 2.62355 -0.00007 0.00015 -0.00013 0.00001 2.62356 R31 2.04026 -0.00004 0.00004 -0.00010 -0.00006 2.04020 R32 2.58637 -0.00006 0.00006 -0.00009 -0.00003 2.58634 R33 2.77097 0.00007 0.00005 0.00012 0.00017 2.77114 R34 2.61378 0.00012 -0.00002 0.00017 0.00015 2.61393 R35 2.03871 0.00003 -0.00002 0.00007 0.00005 2.03875 R36 2.61146 0.00009 -0.00016 0.00016 0.00000 2.61146 R37 2.04002 0.00004 -0.00003 0.00008 0.00005 2.04007 R38 2.03555 -0.00004 0.00006 -0.00009 -0.00003 2.03552 R39 2.03385 0.00004 -0.00003 0.00008 0.00004 2.03390 R40 2.64365 0.00007 0.00000 0.00010 0.00010 2.64375 R41 2.64267 0.00029 -0.00013 0.00046 0.00033 2.64300 R42 2.03543 -0.00003 0.00007 -0.00008 -0.00002 2.03541 R43 2.61014 -0.00008 -0.00003 -0.00011 -0.00014 2.61001 R44 2.04220 -0.00003 0.00005 -0.00007 -0.00002 2.04218 R45 2.61187 -0.00015 0.00008 -0.00023 -0.00016 2.61171 R46 2.04047 -0.00009 0.00002 -0.00016 -0.00014 2.04033 R47 2.64342 0.00019 -0.00007 0.00030 0.00023 2.64365 R48 2.04131 0.00001 0.00001 0.00002 0.00003 2.04134 R49 2.64137 0.00008 -0.00008 0.00012 0.00004 2.64140 R50 2.04152 0.00003 0.00000 0.00006 0.00007 2.04158 R51 2.69640 -0.00015 0.00010 -0.00027 -0.00016 2.69623 A1 1.56060 -0.00003 0.00018 -0.00016 0.00002 1.56063 A2 1.86510 -0.00020 0.00043 -0.00094 -0.00051 1.86459 A3 2.09356 -0.00024 0.00033 -0.00049 -0.00016 2.09340 A4 1.91255 0.00016 -0.00008 0.00035 0.00027 1.91283 A5 2.26775 0.00009 -0.00019 0.00020 0.00001 2.26775 A6 1.95306 0.00001 0.00009 0.00000 0.00009 1.95315 A7 1.79078 -0.00018 0.00049 -0.00072 -0.00023 1.79055 A8 1.79197 -0.00013 0.00065 -0.00064 0.00001 1.79198 A9 1.87210 0.00006 -0.00009 0.00003 -0.00005 1.87205 A10 1.89706 -0.00009 0.00021 -0.00043 -0.00023 1.89684 A11 1.92856 0.00007 -0.00026 0.00094 0.00068 1.92924 A12 1.92155 -0.00002 0.00052 -0.00043 0.00009 1.92164 A13 1.91276 -0.00007 0.00016 -0.00020 -0.00004 1.91272 A14 1.93088 0.00006 -0.00052 0.00009 -0.00044 1.93045 A15 1.93889 0.00008 -0.00030 0.00023 -0.00007 1.93882 A16 1.94845 -0.00005 0.00027 -0.00040 -0.00013 1.94832 A17 1.85459 -0.00005 0.00053 -0.00051 0.00002 1.85461 A18 1.92393 -0.00004 0.00028 -0.00025 0.00003 1.92396 A19 1.91230 0.00000 -0.00051 0.00039 -0.00012 1.91217 A20 1.88340 0.00006 -0.00029 0.00057 0.00028 1.88368 A21 1.92896 -0.00024 0.00032 -0.00083 -0.00051 1.92845 A22 1.90192 0.00000 -0.00002 -0.00006 -0.00009 1.90183 A23 1.88045 0.00014 -0.00034 0.00043 0.00009 1.88054 A24 1.89062 0.00010 0.00032 0.00032 0.00064 1.89126 A25 1.95426 0.00004 -0.00027 0.00012 -0.00015 1.95410 A26 1.90707 -0.00005 0.00000 0.00001 0.00001 1.90708 A27 2.13809 -0.00009 -0.00006 -0.00020 -0.00026 2.13783 A28 2.11106 0.00012 -0.00010 0.00037 0.00027 2.11133 A29 2.03404 -0.00004 0.00016 -0.00017 -0.00002 2.03402 A30 1.91685 0.00005 0.00003 0.00023 0.00026 1.91712 A31 1.93007 -0.00000 -0.00007 -0.00001 -0.00008 1.92999 A32 1.92188 -0.00003 0.00004 -0.00016 -0.00012 1.92176 A33 1.90143 -0.00001 0.00001 0.00004 0.00005 1.90148 A34 1.89816 -0.00001 -0.00003 -0.00005 -0.00008 1.89808 A35 1.89492 0.00000 0.00002 -0.00006 -0.00004 1.89488 A36 1.98702 -0.00002 -0.00010 0.00000 -0.00010 1.98691 A37 2.11691 0.00011 -0.00003 0.00030 0.00027 2.11718 A38 2.17924 -0.00009 0.00013 -0.00030 -0.00017 2.17908 A39 2.07533 -0.00006 0.00016 -0.00016 -0.00001 2.07532 A40 2.04834 0.00001 0.00006 -0.00002 0.00004 2.04839 A41 2.15949 0.00006 -0.00022 0.00018 -0.00004 2.15945 A42 2.12919 0.00001 0.00000 0.00005 0.00005 2.12924 A43 2.06034 -0.00002 0.00015 -0.00014 0.00001 2.06035 A44 2.09364 0.00001 -0.00015 0.00009 -0.00007 2.09357 A45 2.00042 -0.00001 0.00000 -0.00003 -0.00003 2.00040 A46 2.07488 0.00010 0.00001 0.00026 0.00027 2.07514 A47 2.20788 -0.00010 -0.00001 -0.00023 -0.00024 2.20764 A48 2.04385 0.00002 0.00004 0.00004 0.00008 2.04393 A49 2.11341 -0.00000 -0.00003 0.00003 -0.00001 2.11340 A50 2.12592 -0.00002 -0.00001 -0.00006 -0.00007 2.12585 A51 2.06672 -0.00001 -0.00008 0.00002 -0.00006 2.06666 A52 2.12221 0.00001 -0.00002 0.00004 0.00002 2.12223 A53 2.09426 0.00000 0.00010 -0.00006 0.00004 2.09430 A54 1.92595 -0.00003 -0.00034 0.00014 -0.00019 1.92576 A55 2.14184 -0.00003 0.00050 -0.00032 0.00018 2.14202 A56 2.21537 0.00006 -0.00016 0.00017 0.00001 2.21537 A57 1.92365 0.00004 -0.00016 0.00018 0.00002 1.92367 A58 2.10810 -0.00002 0.00004 -0.00009 -0.00005 2.10805 A59 2.25143 -0.00002 0.00012 -0.00009 0.00003 2.25146 A60 2.06709 0.00002 -0.00009 0.00006 -0.00002 2.06707 A61 2.08302 0.00001 -0.00001 0.00005 0.00004 2.08306 A62 2.13308 -0.00003 0.00010 -0.00012 -0.00002 2.13306 A63 2.12446 -0.00013 0.00009 -0.00037 -0.00028 2.12418 A64 2.08380 0.00009 0.00004 0.00020 0.00025 2.08405 A65 2.07492 0.00004 -0.00013 0.00016 0.00003 2.07496 A66 2.00330 0.00018 -0.00071 0.00085 0.00013 2.00343 A67 2.12342 -0.00011 0.00032 -0.00050 -0.00018 2.12324 A68 2.15645 -0.00007 0.00040 -0.00034 0.00005 2.15650 A69 2.10848 -0.00003 0.00007 -0.00012 -0.00005 2.10844 A70 2.09909 0.00004 0.00002 0.00013 0.00015 2.09923 A71 2.07559 -0.00000 -0.00008 -0.00001 -0.00010 2.07549 A72 2.10880 -0.00000 0.00003 0.00000 0.00003 2.10884 A73 2.07329 0.00005 0.00001 0.00018 0.00019 2.07348 A74 2.10108 -0.00005 -0.00004 -0.00019 -0.00022 2.10086 A75 2.09048 -0.00005 0.00009 -0.00015 -0.00006 2.09042 A76 2.09995 -0.00002 0.00000 -0.00012 -0.00012 2.09983 A77 2.09275 0.00007 -0.00009 0.00027 0.00018 2.09293 A78 2.09008 -0.00008 0.00011 -0.00025 -0.00014 2.08993 A79 2.10088 0.00001 -0.00003 -0.00001 -0.00004 2.10083 A80 2.09223 0.00007 -0.00008 0.00026 0.00019 2.09242 A81 2.09360 0.00012 -0.00017 0.00035 0.00018 2.09378 A82 2.09446 -0.00010 0.00013 -0.00021 -0.00008 2.09438 A83 2.09513 -0.00002 0.00003 -0.00014 -0.00011 2.09502 A84 3.14047 0.00012 0.00029 -0.00074 -0.00045 3.14002 A85 3.14220 -0.00002 0.00017 -0.00069 -0.00051 3.14169 D1 0.00556 -0.00001 0.00015 -0.00027 -0.00012 0.00544 D2 -3.13037 -0.00002 0.00043 -0.00086 -0.00043 -3.13080 D3 -0.00488 -0.00000 0.00013 -0.00016 -0.00002 -0.00490 D4 3.13365 0.00002 0.00015 0.00066 0.00081 3.13446 D5 -2.88949 -0.00001 -0.00184 0.00104 -0.00080 -2.89029 D6 -0.81233 -0.00004 -0.00117 0.00032 -0.00084 -0.81317 D7 1.30957 0.00001 -0.00184 0.00074 -0.00111 1.30846 D8 3.02381 0.00005 -0.00000 0.00124 0.00123 3.02504 D9 0.01445 0.00003 -0.00043 0.00082 0.00039 0.01483 D10 -1.01056 -0.00001 0.00212 -0.00076 0.00136 -1.00920 D11 1.06508 -0.00003 0.00269 -0.00090 0.00179 1.06686 D12 3.13236 -0.00000 0.00248 -0.00068 0.00181 3.13416 D13 1.96832 0.00001 0.00266 -0.00024 0.00242 1.97074 D14 -2.23923 -0.00000 0.00323 -0.00039 0.00285 -2.23638 D15 -0.17195 0.00002 0.00303 -0.00016 0.00287 -0.16908 D16 -0.02093 -0.00003 0.00048 -0.00073 -0.00025 -0.02118 D17 3.12773 -0.00002 0.00065 -0.00049 0.00016 3.12789 D18 -3.01299 -0.00002 -0.00005 -0.00114 -0.00120 -3.01419 D19 0.13567 -0.00002 0.00011 -0.00090 -0.00078 0.13489 D20 -0.00455 0.00002 -0.00038 0.00061 0.00023 -0.00432 D21 3.13114 0.00003 -0.00068 0.00124 0.00056 3.13170 D22 0.00066 -0.00002 0.00050 -0.00075 -0.00025 0.00040 D23 -3.13693 -0.00001 -0.00041 -0.00033 -0.00074 -3.13767 D24 -0.00370 -0.00002 0.00026 -0.00067 -0.00041 -0.00411 D25 3.13214 0.00000 0.00007 0.00006 0.00013 3.13227 D26 0.01724 0.00001 -0.00029 0.00028 -0.00000 0.01723 D27 -3.13179 0.00001 -0.00046 0.00002 -0.00044 -3.13223 D28 -0.00830 0.00001 0.00001 0.00026 0.00027 -0.00803 D29 3.13917 -0.00001 0.00020 -0.00049 -0.00029 3.13888 D30 -0.92484 -0.00004 -0.00388 -0.00028 -0.00416 -0.92900 D31 1.23043 -0.00007 -0.00354 -0.00072 -0.00427 1.22616 D32 -3.00359 -0.00006 -0.00343 -0.00056 -0.00399 -3.00758 D33 -2.98617 0.00004 -0.00437 0.00046 -0.00391 -2.99008 D34 -0.83090 0.00001 -0.00403 0.00001 -0.00402 -0.83491 D35 1.21827 0.00003 -0.00391 0.00017 -0.00374 1.21453 D36 1.16939 0.00003 -0.00415 0.00076 -0.00340 1.16599 D37 -2.95852 0.00000 -0.00381 0.00031 -0.00350 -2.96203 D38 -0.90936 0.00001 -0.00370 0.00047 -0.00322 -0.91258 D39 1.28868 -0.00005 -0.00208 0.00004 -0.00204 1.28665 D40 -0.79379 0.00003 -0.00243 0.00041 -0.00202 -0.79582 D41 -2.89796 -0.00001 -0.00248 0.00011 -0.00237 -2.90033 D42 -2.94863 -0.00004 -0.00177 -0.00042 -0.00218 -2.95081 D43 1.25208 0.00003 -0.00212 -0.00005 -0.00217 1.24991 D44 -0.85208 -0.00000 -0.00217 -0.00035 -0.00252 -0.85460 D45 -0.83179 -0.00011 -0.00156 -0.00090 -0.00246 -0.83425 D46 -2.91427 -0.00003 -0.00192 -0.00053 -0.00245 -2.91672 D47 1.26476 -0.00007 -0.00196 -0.00083 -0.00279 1.26196 D48 -3.03898 0.00002 -0.00203 -0.00060 -0.00262 -3.04161 D49 0.10137 0.00003 -0.00264 0.00003 -0.00261 0.09876 D50 1.18482 -0.00005 -0.00186 -0.00108 -0.00294 1.18188 D51 -1.95801 -0.00003 -0.00247 -0.00045 -0.00293 -1.96093 D52 -0.93720 -0.00001 -0.00228 -0.00047 -0.00275 -0.93995 D53 2.20315 0.00000 -0.00289 0.00016 -0.00273 2.20042 D54 1.12598 0.00000 -0.00040 0.00027 -0.00013 1.12585 D55 -0.97312 -0.00002 -0.00039 0.00008 -0.00031 -0.97342 D56 -3.06734 0.00000 -0.00039 0.00026 -0.00013 -3.06747 D57 -1.04326 0.00004 -0.00074 0.00081 0.00007 -1.04320 D58 3.14083 0.00002 -0.00073 0.00061 -0.00011 3.14072 D59 1.04661 0.00003 -0.00073 0.00079 0.00006 1.04667 D60 -3.11340 -0.00001 -0.00024 0.00002 -0.00022 -3.11362 D61 1.07069 -0.00003 -0.00023 -0.00017 -0.00040 1.07030 D62 -1.02353 -0.00001 -0.00023 0.00001 -0.00022 -1.02375 D63 1.85141 -0.00003 -0.00649 0.00066 -0.00583 1.84558 D64 -1.28387 -0.00005 -0.00617 -0.00001 -0.00618 -1.29005 D65 -2.26805 0.00001 -0.00648 0.00048 -0.00599 -2.27405 D66 0.87985 -0.00001 -0.00616 -0.00018 -0.00634 0.87351 D67 -0.18031 0.00002 -0.00711 0.00116 -0.00595 -0.18626 D68 2.96759 0.00001 -0.00679 0.00049 -0.00630 2.96129 D69 0.00475 0.00001 -0.00077 0.00039 -0.00037 0.00438 D70 3.13801 0.00001 -0.00050 0.00030 -0.00021 3.13780 D71 -3.13565 -0.00001 -0.00018 -0.00021 -0.00039 -3.13604 D72 -0.00240 -0.00001 0.00008 -0.00030 -0.00022 -0.00262 D73 -3.13958 -0.00001 0.00063 -0.00053 0.00010 -3.13947 D74 0.00894 -0.00002 0.00073 -0.00078 -0.00005 0.00889 D75 0.00085 0.00000 0.00006 0.00006 0.00012 0.00097 D76 -3.13382 -0.00001 0.00015 -0.00019 -0.00003 -3.13385 D77 3.13558 0.00001 0.00006 0.00025 0.00031 3.13589 D78 -0.00307 0.00000 0.00007 0.00012 0.00019 -0.00288 D79 0.00220 0.00001 -0.00019 0.00034 0.00015 0.00235 D80 -3.13644 0.00001 -0.00019 0.00022 0.00003 -3.13641 D81 0.00075 0.00000 -0.00007 0.00012 0.00005 0.00080 D82 -3.14069 0.00000 -0.00021 0.00007 -0.00014 -3.14083 D83 3.13529 0.00001 -0.00017 0.00037 0.00020 3.13549 D84 -0.00615 0.00001 -0.00030 0.00032 0.00001 -0.00614 D85 0.00352 0.00001 -0.00038 0.00054 0.00016 0.00367 D86 -3.13468 -0.00001 -0.00040 -0.00037 -0.00076 -3.13544 D87 3.14075 0.00000 0.00061 0.00008 0.00069 3.14144 D88 0.00255 -0.00002 0.00059 -0.00083 -0.00023 0.00232 D89 -3.03297 -0.00006 -0.00377 -0.00232 -0.00610 -3.03907 D90 0.10821 -0.00005 -0.00377 -0.00220 -0.00597 0.10224 D91 0.11315 -0.00005 -0.00480 -0.00185 -0.00664 0.10650 D92 -3.02886 -0.00004 -0.00480 -0.00172 -0.00652 -3.03537 D93 -3.14116 -0.00000 0.00018 -0.00013 0.00005 -3.14111 D94 -0.00043 -0.00000 0.00018 -0.00014 0.00003 -0.00040 D95 -0.00254 0.00000 0.00017 -0.00001 0.00017 -0.00237 D96 3.13819 -0.00000 0.00017 -0.00002 0.00015 3.13834 D97 3.13974 -0.00000 -0.00005 -0.00009 -0.00014 3.13960 D98 -0.00098 -0.00000 -0.00005 -0.00008 -0.00013 -0.00111 D99 -0.00200 -0.00000 0.00008 -0.00003 0.00004 -0.00196 D100 3.14047 0.00000 0.00008 -0.00003 0.00006 3.14052 D101 -3.13801 0.00000 -0.00027 0.00006 -0.00021 -3.13821 D102 0.01164 -0.00001 -0.00053 -0.00018 -0.00072 0.01092 D103 0.00399 -0.00000 -0.00027 -0.00006 -0.00033 0.00366 D104 -3.12954 -0.00001 -0.00053 -0.00031 -0.00084 -3.13039 D105 3.13910 -0.00000 0.00024 -0.00003 0.00021 3.13931 D106 -0.00075 0.00000 0.00012 0.00000 0.00013 -0.00062 D107 -0.00289 0.00000 0.00024 0.00009 0.00033 -0.00256 D108 3.14045 0.00001 0.00012 0.00013 0.00025 3.14070 D109 -0.00253 0.00000 0.00013 -0.00000 0.00012 -0.00241 D110 -3.13994 -0.00000 -0.00005 -0.00005 -0.00010 -3.14004 D111 3.13111 0.00001 0.00038 0.00024 0.00063 3.13174 D112 -0.00630 0.00001 0.00021 0.00019 0.00040 -0.00589 D113 0.00034 -0.00000 -0.00006 -0.00006 -0.00012 0.00022 D114 -3.14016 -0.00000 -0.00009 -0.00009 -0.00017 -3.14033 D115 3.14016 -0.00000 0.00006 -0.00009 -0.00004 3.14013 D116 -0.00034 -0.00000 0.00003 -0.00012 -0.00009 -0.00043 D117 -0.00008 0.00000 0.00005 0.00004 0.00010 0.00002 D118 -3.13970 0.00000 -0.00001 0.00002 0.00002 -3.13968 D119 3.13735 0.00000 0.00023 0.00009 0.00032 3.13767 D120 -0.00227 0.00000 0.00017 0.00007 0.00024 -0.00204 D121 0.00117 -0.00000 -0.00009 -0.00001 -0.00010 0.00107 D122 3.14079 0.00000 -0.00003 0.00001 -0.00002 3.14077 D123 -3.14151 -0.00000 -0.00006 0.00002 -0.00004 -3.14155 D124 -0.00189 0.00000 -0.00000 0.00004 0.00004 -0.00185 Item Value Threshold Converged? Maximum Force 0.000293 0.000002 NO RMS Force 0.000072 0.000001 NO Maximum Displacement 0.052512 0.000006 NO RMS Displacement 0.009892 0.000004 NO Predicted change in Energy=-2.089511D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748823 -1.557130 2.606732 2 9 0 -3.559025 -0.957028 1.729837 3 9 0 -6.920188 -0.957647 -1.517608 4 8 0 -0.779294 0.318621 -1.206789 5 7 0 -2.191181 1.987714 0.810280 6 7 0 1.565844 -1.042478 0.238666 7 7 0 -1.981480 2.726457 -0.300496 8 7 0 -3.807743 3.455267 0.795643 9 7 0 8.662261 0.766816 -1.750918 10 6 0 -1.503001 -0.183315 -0.109872 11 6 0 -0.862656 -1.543177 0.281366 12 6 0 -1.383005 0.815835 1.060524 13 6 0 -2.966741 -0.396363 -0.486375 14 6 0 -0.775962 -2.476005 -0.923268 15 6 0 0.494354 -1.359510 0.894120 16 6 0 -3.929266 -0.774820 0.442604 17 6 0 -3.403142 -0.215833 -1.795785 18 6 0 2.659488 -0.931733 1.065654 19 6 0 -5.259840 -0.970245 0.131359 20 6 0 -4.729578 -0.401343 -2.161306 21 6 0 -3.288609 2.425132 1.439857 22 6 0 2.401372 -1.174248 2.387667 23 6 0 -5.634194 -0.775617 -1.185954 24 6 0 3.955902 -0.572727 0.481853 25 6 0 -2.976029 3.593911 -0.261234 26 6 0 5.128303 -0.561818 1.245128 27 6 0 4.028335 -0.231824 -0.872645 28 6 0 6.338990 -0.216795 0.676985 29 6 0 5.234315 0.113880 -1.452459 30 6 0 6.398272 0.123767 -0.678591 31 6 0 7.646772 0.478704 -1.271030 32 1 0 -1.515371 -1.981984 1.036656 33 1 0 -0.340753 1.117097 1.148688 34 1 0 -1.711180 0.382010 1.999937 35 1 0 -0.103911 -2.056260 -1.667337 36 1 0 -1.758318 -2.613976 -1.371958 37 1 0 -0.395188 -3.448557 -0.616822 38 1 0 -1.023871 1.254289 -1.300858 39 1 0 -2.674327 0.071124 -2.538809 40 1 0 -5.972300 -1.259597 0.888075 41 1 0 -5.060846 -0.260203 -3.179044 42 1 0 -3.657875 1.975956 2.346576 43 1 0 3.076320 -1.147310 3.225596 44 1 0 -3.096785 4.350036 -1.018746 45 1 0 5.099921 -0.831399 2.291255 46 1 0 3.122833 -0.241505 -1.460622 47 1 0 7.239602 -0.212417 1.273452 48 1 0 5.281553 0.377065 -2.499205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436961 0.000000 3 F 8.728305 4.673683 0.000000 4 O 4.516252 4.240042 6.279813 0.000000 5 N 4.943357 3.374624 6.038023 2.974536 0.000000 6 N 2.557367 5.338087 8.666282 3.072719 4.860456 7 N 5.852833 4.492101 6.280512 2.839770 1.350385 8 N 7.011880 4.516960 5.874713 4.797894 2.183392 9 N 9.328041 12.823694 15.679316 9.467836 11.218178 10 C 3.786558 2.865379 5.650418 1.406740 2.456346 11 C 2.829203 3.116416 6.346090 2.384921 3.809451 12 C 3.544914 2.885496 6.360220 2.398416 1.445361 13 C 4.971932 2.361512 4.124103 2.411457 2.822522 14 C 3.953505 4.134210 6.356899 2.808973 4.993277 15 C 1.742656 4.158160 7.807263 2.975251 4.292205 16 C 5.213442 1.351757 3.580708 3.720005 3.284466 17 C 6.198391 3.606061 3.605175 2.741739 3.621608 18 C 2.533117 6.253934 9.921901 4.307274 5.667219 19 C 6.525024 2.334112 2.340087 4.850475 4.315916 20 C 7.354109 4.101216 2.350020 4.127250 4.580544 21 C 5.789720 3.405322 5.777384 4.211744 1.338675 22 C 1.710411 6.000522 10.108886 5.026471 5.794626 23 C 7.465798 3.583444 1.340489 4.976730 4.845131 24 C 3.971085 7.627535 11.065051 5.105693 6.667109 25 C 6.973735 5.001530 6.152361 4.055520 2.084227 26 C 4.693022 8.709811 12.367520 6.456530 7.762992 27 C 4.961622 8.053997 10.991495 4.850561 6.814760 28 C 6.063859 9.981340 13.459974 7.382767 8.811438 29 C 6.276062 9.412581 12.201819 6.022107 7.985564 30 C 6.747965 10.301282 13.388606 7.199612 8.914579 31 C 8.170884 11.689158 14.639680 8.427831 10.168297 32 H 2.787870 2.389049 6.065111 3.296610 4.033170 33 H 3.234896 3.872597 7.396125 2.525501 2.072819 34 H 3.190623 2.297936 6.426630 3.339989 2.055230 35 H 4.386794 4.968593 6.905867 2.511634 5.181603 36 H 4.820027 3.950842 5.423057 3.096110 5.111271 37 H 3.908652 4.660943 7.042136 3.832392 5.900445 38 H 5.129891 4.527918 6.301285 0.971669 2.521394 39 H 6.391069 4.478965 4.486486 2.329524 3.888849 40 H 6.943761 2.573715 2.603262 5.817778 4.984771 41 H 8.301173 5.180554 2.589199 4.749369 5.403963 42 H 5.654146 2.998756 5.846420 4.864092 2.124037 43 H 2.442987 6.804506 11.066351 6.054813 6.588527 44 H 7.926374 5.994440 6.560394 4.653862 3.121863 45 H 4.422472 8.678036 12.609774 6.937148 7.956182 46 H 4.889802 7.438967 10.068683 3.950287 6.193961 47 H 6.761368 10.833886 14.451472 8.410488 9.695090 48 H 7.096291 9.890421 12.313711 6.197389 8.329984 6 7 8 9 10 6 N 0.000000 7 N 5.203756 0.000000 8 N 7.029607 2.251205 0.000000 9 N 7.588882 10.919393 13.008219 0.000000 10 C 3.205846 2.955005 4.401258 10.340616 0.000000 11 C 2.479946 4.451978 5.824300 10.009510 1.553169 12 C 3.581129 2.420955 3.593900 10.431394 1.543544 13 C 4.635459 3.279832 4.145589 11.755243 1.526328 14 C 2.981467 5.376498 6.879414 10.014038 2.539020 15 C 1.295461 4.924631 6.457539 8.844897 2.526037 16 C 5.505403 4.074925 4.246533 12.873801 2.557708 17 C 5.432601 3.593617 4.511782 12.105435 2.540451 18 C 1.375584 6.065254 7.819448 6.844811 4.389569 19 C 6.826910 4.959814 4.704787 14.155750 3.845945 20 C 6.767810 4.560460 4.946390 13.448954 3.829715 21 C 6.085465 2.197319 1.321246 12.480158 3.520518 22 C 2.309475 6.453767 7.906963 7.752054 4.739597 23 C 7.344474 5.137206 5.016276 14.390515 4.309933 24 C 2.447894 6.837338 8.751994 5.378611 5.504672 25 C 6.509578 1.320282 1.352021 12.069027 4.057112 26 C 3.732977 7.984405 9.807749 4.819794 6.778901 27 C 2.820644 6.722846 8.819407 4.820987 5.583893 28 C 4.863826 8.879663 10.791400 3.501398 7.881440 29 C 4.201756 7.760173 9.898366 3.502316 6.876213 30 C 5.055081 8.782778 10.836743 2.586319 7.927664 31 C 6.447547 9.934665 12.014033 1.159534 9.246886 32 H 3.318636 4.916772 5.905654 10.904617 2.133047 33 H 3.021094 2.717014 4.196630 9.464918 2.150783 34 H 3.983732 3.295677 3.910347 11.037448 2.194134 35 H 2.729228 5.316757 7.082484 9.209914 2.809106 36 H 4.014196 5.451428 6.762718 10.961836 2.750666 37 H 3.219740 6.383353 7.829648 10.054498 3.485119 38 H 3.788389 2.021143 4.121840 9.708828 1.927360 39 H 5.189752 3.541310 4.884222 11.385209 2.708593 40 H 7.569180 5.764371 5.188814 15.008032 4.704138 41 H 7.497047 5.166108 5.583289 13.835388 4.699359 42 H 6.390733 3.221885 2.148538 13.039832 3.916640 43 H 3.348773 7.281534 8.630105 7.722196 5.746723 44 H 7.238812 2.096616 2.144314 12.314654 4.890549 45 H 4.092355 8.337970 9.997942 5.619940 7.055778 46 H 2.439949 6.017367 8.172499 5.637930 4.819362 47 H 5.826776 9.805236 11.650067 3.482768 8.851415 48 H 4.828823 7.943904 10.146264 3.484397 7.214785 11 12 13 14 15 11 C 0.000000 12 C 2.538265 0.000000 13 C 2.516304 2.523993 0.000000 14 C 1.526049 3.891034 3.052097 0.000000 15 C 1.500225 2.878244 3.848714 2.482572 0.000000 16 C 3.165513 3.065201 1.390211 3.834444 4.484879 17 C 3.539840 3.647436 1.391974 3.573757 4.871761 18 C 3.659846 4.404063 5.860877 4.259449 2.213645 19 C 4.436889 4.368442 2.443203 4.846103 5.817566 20 C 4.714183 4.802214 2.431669 4.633361 6.127248 21 C 4.793206 2.522906 3.431443 5.993237 5.378861 22 C 3.902114 4.476969 6.138556 4.769939 2.429347 23 C 5.050718 5.064780 2.783622 5.153905 6.498210 24 C 4.919397 5.546791 6.992250 5.290309 3.573697 25 C 5.581258 3.464459 3.996632 6.490182 6.157498 26 C 6.146828 6.658013 8.279808 6.574679 4.715189 27 C 5.193571 5.841004 7.007665 5.302846 4.108790 28 C 7.333451 7.800169 9.379887 7.634617 5.959255 29 C 6.551721 7.113139 8.273512 6.565895 5.490405 30 C 7.511410 8.003233 9.381415 7.634678 6.287271 31 C 8.883034 9.332024 10.678393 8.932731 7.695712 32 H 1.090437 2.801050 2.634443 2.152227 2.108740 33 H 2.846346 1.088495 3.443807 4.170466 2.625983 34 H 2.716583 1.085542 2.892066 4.193806 3.019950 35 H 2.153228 4.162480 3.513648 1.086958 2.721111 36 H 2.163863 4.221545 2.676257 1.088753 3.432685 37 H 2.157717 4.687677 3.993218 1.088465 2.727334 38 H 3.217956 2.428444 2.676337 3.757542 3.735623 39 H 3.720418 3.895806 2.125214 3.563934 4.885924 40 H 5.153347 5.039721 3.415797 5.635827 6.467429 41 H 5.589746 5.714744 3.413836 5.325272 6.975627 42 H 4.945972 2.859169 3.759146 6.230350 5.520504 43 H 4.933633 5.331703 7.131707 5.815375 3.485306 44 H 6.435184 4.444208 4.777932 7.210421 7.011009 45 H 6.332345 6.801206 8.542571 6.896657 4.841708 46 H 4.540153 5.270362 6.168959 4.525742 3.701844 47 H 8.270535 8.686311 10.358585 8.613866 6.852598 48 H 7.012147 7.568390 8.525493 6.878741 6.119446 16 17 18 19 20 16 C 0.000000 17 C 2.366360 0.000000 18 C 6.620008 6.742094 0.000000 19 C 1.380396 2.780351 7.974344 0.000000 20 C 2.749606 1.388328 8.080401 2.420979 0.000000 21 C 3.412425 4.178180 6.840207 4.138419 4.799347 22 C 6.634742 7.218879 1.368633 7.989163 8.493585 23 C 2.357749 2.379674 8.595306 1.383233 1.381928 24 C 7.887856 7.711714 1.466424 9.230968 9.080376 25 C 4.526573 4.129336 7.348547 5.118735 4.758914 26 C 9.095547 9.063797 2.502818 10.455660 10.431077 27 C 8.083820 7.488610 2.473988 9.371419 8.853837 28 C 10.286079 10.051056 3.768413 11.636076 11.428174 29 C 9.399589 8.650563 3.750192 10.668229 10.002354 30 C 10.427012 9.870722 4.258518 11.737310 11.238471 31 C 11.769134 11.084148 5.685281 13.063184 12.439498 32 H 2.763518 3.834799 4.305034 3.982992 4.801719 33 H 4.117685 4.452510 3.634012 5.439612 5.702939 34 H 2.946769 4.198530 4.658492 4.232395 5.200030 35 H 4.552723 3.780025 4.046008 5.567616 4.937565 36 H 3.374633 2.938736 5.318732 4.149997 3.787770 37 H 4.556420 4.570366 4.300718 5.510594 5.518866 38 H 3.949464 2.840271 4.893486 4.994320 4.148946 39 H 3.343549 1.079629 6.515172 3.859939 2.142380 40 H 2.146495 3.859161 8.639838 1.078862 3.402894 41 H 3.829051 2.159480 8.835834 3.391537 1.079559 42 H 3.356416 4.693397 7.071386 4.019152 5.207792 43 H 7.547320 8.250172 2.210333 8.893662 9.513529 44 H 5.393767 4.641638 8.085573 5.857213 5.152384 45 H 9.216666 9.454358 2.732741 10.583434 10.799504 46 H 7.323851 6.534626 2.659544 8.563567 7.885230 47 H 11.213841 11.076472 4.640909 12.574369 12.453696 48 H 9.737570 8.733284 4.614802 10.947881 10.047032 21 22 23 24 25 21 C 0.000000 22 C 6.799247 0.000000 23 C 4.758303 8.803408 0.000000 24 C 7.898599 2.531900 9.736154 0.000000 25 C 2.087454 7.659534 5.197473 8.121867 0.000000 26 C 8.933320 3.019374 11.035725 1.399011 9.231436 27 C 8.120637 3.763615 9.682889 1.398615 8.004448 28 C 10.012612 4.398634 12.130126 2.417410 10.107983 29 C 9.292342 4.942814 10.908104 2.418126 8.996632 30 C 10.179379 5.202114 12.076694 2.792293 10.004679 31 C 11.433286 6.605492 13.340338 4.219078 11.116119 32 H 4.767558 4.221202 4.833220 5.677028 5.908354 33 H 3.238146 3.782139 6.087154 4.664913 3.881646 34 H 2.641272 4.414222 5.184597 5.944066 4.126627 35 H 6.315048 4.847417 5.697000 4.827212 6.492351 36 H 5.969984 5.788836 4.293784 6.344732 6.422959 37 H 6.863092 4.692567 5.908951 5.330054 7.508898 38 H 3.743184 5.588855 5.038730 5.595908 3.219561 39 H 4.663527 7.182189 3.362737 7.314293 4.205758 40 H 4.591720 8.507318 2.156420 9.960222 5.818513 41 H 5.629040 9.354595 2.137005 9.736610 5.264434 42 H 1.077152 6.829345 4.894462 8.242729 3.143782 43 H 7.514221 1.076292 9.771028 2.938016 8.442043 44 H 3.128384 8.505945 5.721776 8.730738 1.077094 45 H 9.038656 2.721948 11.283409 2.156299 9.556125 46 H 7.525312 4.024903 8.777599 2.139374 7.303771 47 H 10.854841 5.057179 13.118708 3.396931 11.009202 48 H 9.651863 5.880776 11.054721 3.397964 9.140256 26 27 28 29 30 26 C 0.000000 27 C 2.409105 0.000000 28 C 1.381155 2.782212 0.000000 29 C 2.782945 1.382058 2.421607 0.000000 30 C 2.404900 2.404309 1.398958 1.397771 0.000000 31 C 3.708964 3.708995 2.447196 2.446622 1.426785 32 H 6.796966 6.118919 8.058303 7.493104 8.366720 33 H 5.721768 4.999430 6.827938 6.233281 7.052666 34 H 6.945436 6.447523 8.180098 7.760853 8.544262 35 H 6.171862 4.586454 7.098623 5.766484 6.928818 36 H 7.647617 6.277684 8.689709 7.506304 8.631683 37 H 6.504543 5.475434 7.580724 6.714206 7.675703 38 H 6.901416 5.283624 7.764514 6.363051 7.533492 39 H 8.694817 6.913289 9.574138 7.983020 9.261492 40 H 11.128243 10.206329 12.357179 11.530515 12.545883 41 H 11.112292 9.377286 12.034413 10.445639 11.735036 42 H 9.211429 8.620644 10.369812 9.847388 10.663411 43 H 2.911304 4.305813 4.243383 5.303937 5.281447 44 H 9.843959 8.472433 10.619101 9.356300 10.398709 45 H 1.080676 3.393824 2.125770 3.863549 3.379060 46 H 3.383134 1.079697 3.861819 2.141197 3.387255 47 H 2.140202 3.862427 1.080229 3.399741 2.152052 48 H 3.863291 2.141728 3.399856 1.080358 2.150780 31 32 33 34 35 31 C 0.000000 32 H 9.763466 0.000000 33 H 8.370372 3.316109 0.000000 34 H 9.913618 2.560218 1.772864 0.000000 35 H 8.164324 3.051117 4.249269 4.688003 0.000000 36 H 9.901039 2.501971 4.720599 4.510857 1.770694 37 H 8.973544 2.477829 4.895425 4.822085 1.768309 38 H 8.705313 4.022313 2.546713 3.482601 3.455483 39 H 10.406655 4.282800 4.487456 4.650217 3.448516 40 H 13.898293 4.517536 6.118081 4.699815 6.450023 41 H 12.871287 5.771225 6.550228 6.201172 5.484731 42 H 11.963439 4.687377 3.629859 2.539773 6.708273 43 H 6.614575 5.154781 4.595375 5.173124 5.906002 44 H 11.422560 6.842516 4.769212 5.174706 7.100605 45 H 4.570852 6.830809 5.890927 6.924472 6.652112 46 H 4.584831 5.547846 4.544307 5.977618 3.707822 47 H 2.667925 8.935155 7.697075 8.999868 8.122511 48 H 2.667021 8.016583 6.742781 8.315084 5.967939 36 37 38 39 40 36 H 0.000000 37 H 1.767733 0.000000 38 H 3.938013 4.793737 0.000000 39 H 3.067634 4.612664 2.378320 0.000000 40 H 4.969884 6.177414 5.966406 4.938723 0.000000 41 H 4.439876 6.204751 4.703023 2.493020 4.286140 42 H 6.205102 6.989435 4.556594 5.335048 4.237050 43 H 6.830984 5.666682 6.562624 8.233037 9.346344 44 H 7.100262 8.263064 3.736336 4.560499 6.585783 45 H 7.976976 6.745565 7.399608 9.196901 11.168990 46 H 5.427901 4.834631 4.411131 5.904853 9.448510 47 H 9.681335 8.505044 8.778570 10.625428 13.258939 48 H 7.731546 7.099588 6.477958 7.961859 11.865983 41 42 43 44 45 41 H 0.000000 42 H 6.123823 0.000000 43 H 10.393259 7.475082 0.000000 44 H 5.456988 4.156498 9.292066 0.000000 45 H 11.553856 9.196917 2.251167 10.246432 0.000000 46 H 8.362171 8.086402 4.773185 7.743459 4.281756 47 H 13.081591 11.166718 4.692314 11.528706 2.448938 48 H 10.384291 10.293271 6.321402 9.390038 4.943873 46 47 48 46 H 0.000000 47 H 4.942044 0.000000 48 H 2.474138 4.291198 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899168 0.0620888 0.0603206 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.6170776692 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.5772556672 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.chk" B after Tr= 0.000323 -0.000729 -0.000649 Rot= 1.000000 0.000153 -0.000016 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= 40605123. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3286. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 1349 246. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3286. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1297 812. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55945886 A.U. after 9 cycles NFock= 9 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 0.000071136 -0.000039376 0.000220795 2 9 -0.000021762 0.000030585 0.000087108 3 9 0.000120660 0.000015315 0.000028013 4 8 -0.000034404 -0.000070204 0.000070886 5 7 0.000073796 -0.000161099 -0.000133992 6 7 -0.000177827 0.000001374 -0.000006467 7 7 0.000078001 -0.000051804 0.000067370 8 7 -0.000094779 0.000022236 0.000106028 9 7 0.000061005 0.000033083 -0.000113723 10 6 0.000041612 0.000238698 -0.000096262 11 6 0.000016105 -0.000170759 0.000045251 12 6 -0.000007732 0.000044879 0.000000419 13 6 -0.000015041 -0.000056202 0.000232459 14 6 -0.000006319 -0.000011901 -0.000015256 15 6 0.000025669 0.000081469 -0.000224630 16 6 -0.000024669 0.000005353 -0.000178834 17 6 -0.000154953 -0.000002699 -0.000198171 18 6 0.000080978 -0.000038494 0.000076823 19 6 0.000096505 0.000003937 0.000072543 20 6 0.000156998 0.000039289 0.000004496 21 6 -0.000119876 0.000219504 -0.000017134 22 6 -0.000041564 0.000023147 -0.000097297 23 6 -0.000224781 -0.000040266 -0.000026220 24 6 -0.000010388 -0.000006906 0.000060426 25 6 0.000028309 -0.000080675 0.000036961 26 6 0.000004158 0.000002404 0.000068092 27 6 0.000034816 0.000003724 -0.000141900 28 6 0.000083338 -0.000008818 0.000076083 29 6 -0.000076515 0.000007063 -0.000044079 30 6 -0.000019907 0.000029073 -0.000142735 31 6 -0.000094241 -0.000049345 0.000238426 32 1 -0.000010186 0.000054577 -0.000047753 33 1 -0.000014352 0.000010098 0.000014000 34 1 0.000054716 -0.000002120 -0.000032551 35 1 0.000028024 0.000004490 -0.000037174 36 1 0.000048159 0.000002711 0.000024785 37 1 0.000001280 0.000016871 -0.000006250 38 1 -0.000009223 -0.000035633 0.000036861 39 1 0.000003270 0.000017987 0.000026358 40 1 -0.000016792 -0.000005395 0.000007372 41 1 -0.000010031 -0.000003821 -0.000018081 42 1 0.000036415 -0.000058830 -0.000036137 43 1 0.000008721 -0.000031668 0.000011624 44 1 0.000000389 -0.000017248 0.000018341 45 1 0.000012664 0.000025466 -0.000027278 46 1 0.000044202 0.000014880 0.000008178 47 1 -0.000011115 -0.000003965 0.000010310 48 1 -0.000014468 -0.000000987 -0.000008087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238698 RMS 0.000079064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000193676 RMS 0.000042016 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= -2.29D-06 DEPred=-2.09D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.56D-02 DXNew= 8.4853D-01 7.6916D-02 Trust test= 1.10D+00 RLast= 2.56D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00130 0.00360 0.00425 0.00727 0.00868 Eigenvalues --- 0.01006 0.01197 0.01325 0.01546 0.01717 Eigenvalues --- 0.01732 0.01770 0.01801 0.01843 0.02029 Eigenvalues --- 0.02114 0.02120 0.02182 0.02188 0.02206 Eigenvalues --- 0.02224 0.02227 0.02234 0.02238 0.02256 Eigenvalues --- 0.02260 0.02285 0.02288 0.02314 0.02319 Eigenvalues --- 0.02331 0.02363 0.02445 0.02525 0.02578 Eigenvalues --- 0.02615 0.03070 0.03942 0.04000 0.04843 Eigenvalues --- 0.05360 0.05525 0.05673 0.05746 0.05829 Eigenvalues --- 0.06063 0.06683 0.07798 0.09223 0.12691 Eigenvalues --- 0.15273 0.15963 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16011 0.16032 0.16101 0.16292 0.16850 Eigenvalues --- 0.17473 0.18540 0.19149 0.22016 0.22364 Eigenvalues --- 0.22402 0.22596 0.23255 0.23644 0.24069 Eigenvalues --- 0.24285 0.24388 0.24716 0.24920 0.24986 Eigenvalues --- 0.24999 0.25015 0.25036 0.25520 0.25922 Eigenvalues --- 0.27324 0.28217 0.29027 0.29623 0.30002 Eigenvalues --- 0.31557 0.32359 0.33079 0.33554 0.34893 Eigenvalues --- 0.34973 0.34982 0.35033 0.35352 0.35510 Eigenvalues --- 0.35857 0.35932 0.35945 0.35999 0.36042 Eigenvalues --- 0.36086 0.36152 0.36211 0.36344 0.36480 Eigenvalues --- 0.36529 0.40162 0.41429 0.42132 0.42887 Eigenvalues --- 0.43472 0.43979 0.45854 0.46454 0.46547 Eigenvalues --- 0.47312 0.47699 0.47965 0.48039 0.48383 Eigenvalues --- 0.48792 0.48858 0.49198 0.49774 0.52689 Eigenvalues --- 0.53360 0.54002 0.55530 0.57091 0.61235 Eigenvalues --- 0.64055 0.65619 1.28783 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.52212249D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.65646 1.04470 -0.28532 -0.43740 0.02795 RFO-DIIS coefs: -0.00032 0.03792 -0.04398 Iteration 1 RMS(Cart)= 0.00872892 RMS(Int)= 0.00001866 Iteration 2 RMS(Cart)= 0.00003312 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29314 0.00019 -0.00017 0.00045 0.00027 3.29341 R2 3.23221 -0.00003 0.00036 -0.00029 0.00007 3.23228 R3 2.55445 0.00007 0.00005 -0.00004 0.00001 2.55446 R4 2.53316 -0.00012 -0.00015 0.00001 -0.00013 2.53302 R5 2.65835 -0.00014 0.00027 -0.00038 -0.00011 2.65824 R6 1.83619 -0.00004 0.00013 -0.00014 -0.00001 1.83618 R7 2.55186 -0.00014 0.00043 -0.00050 -0.00007 2.55179 R8 2.73134 -0.00010 0.00020 -0.00032 -0.00013 2.73121 R9 2.52973 0.00012 -0.00016 0.00026 0.00009 2.52982 R10 2.44807 -0.00009 -0.00018 0.00007 -0.00011 2.44795 R11 2.59948 0.00010 -0.00021 0.00025 0.00004 2.59951 R12 2.49497 0.00003 -0.00005 0.00005 0.00000 2.49497 R13 2.49679 -0.00008 0.00004 -0.00014 -0.00010 2.49669 R14 2.55495 0.00006 -0.00022 0.00023 0.00001 2.55495 R15 2.19120 0.00011 -0.00015 0.00015 -0.00000 2.19120 R16 2.93506 0.00009 0.00028 -0.00004 0.00025 2.93531 R17 2.91688 -0.00004 0.00027 -0.00038 -0.00011 2.91677 R18 2.88434 0.00008 -0.00025 0.00048 0.00022 2.88457 R19 2.88381 0.00002 0.00009 0.00002 0.00011 2.88392 R20 2.83501 -0.00002 0.00018 -0.00013 0.00005 2.83506 R21 2.06063 -0.00005 0.00022 -0.00022 -0.00000 2.06063 R22 2.05696 -0.00001 0.00006 -0.00005 0.00001 2.05697 R23 2.05138 -0.00005 0.00005 -0.00013 -0.00008 2.05130 R24 2.62712 -0.00004 0.00010 -0.00007 0.00003 2.62715 R25 2.63045 0.00016 -0.00041 0.00049 0.00008 2.63052 R26 2.05405 0.00004 -0.00023 0.00020 -0.00003 2.05402 R27 2.05744 -0.00005 0.00013 -0.00021 -0.00008 2.05736 R28 2.05690 -0.00001 0.00004 -0.00008 -0.00004 2.05687 R29 2.60857 -0.00005 0.00003 -0.00011 -0.00008 2.60849 R30 2.62356 -0.00009 0.00012 -0.00013 -0.00001 2.62355 R31 2.04020 -0.00001 0.00009 -0.00010 -0.00002 2.04019 R32 2.58634 -0.00004 0.00004 -0.00006 -0.00002 2.58632 R33 2.77114 0.00002 0.00008 0.00005 0.00013 2.77127 R34 2.61393 0.00005 0.00004 0.00008 0.00012 2.61405 R35 2.03875 0.00002 -0.00004 0.00007 0.00003 2.03878 R36 2.61146 0.00008 -0.00017 0.00016 -0.00001 2.61146 R37 2.04007 0.00002 -0.00004 0.00007 0.00003 2.04011 R38 2.03552 -0.00002 0.00013 -0.00014 -0.00001 2.03551 R39 2.03390 0.00001 -0.00005 0.00007 0.00002 2.03392 R40 2.64375 0.00004 -0.00015 0.00020 0.00005 2.64380 R41 2.64300 0.00012 -0.00022 0.00041 0.00020 2.64319 R42 2.03541 -0.00002 0.00012 -0.00013 -0.00001 2.03540 R43 2.61001 -0.00001 -0.00006 -0.00004 -0.00010 2.60991 R44 2.04218 -0.00003 0.00015 -0.00015 0.00000 2.04218 R45 2.61171 -0.00006 0.00010 -0.00019 -0.00010 2.61162 R46 2.04033 -0.00004 0.00008 -0.00018 -0.00010 2.04024 R47 2.64365 0.00007 -0.00016 0.00028 0.00012 2.64377 R48 2.04134 -0.00000 0.00005 -0.00002 0.00002 2.04136 R49 2.64140 0.00005 -0.00020 0.00020 -0.00000 2.64140 R50 2.04158 0.00001 0.00004 0.00001 0.00005 2.04163 R51 2.69623 -0.00009 0.00026 -0.00035 -0.00009 2.69615 A1 1.56063 -0.00004 0.00016 -0.00018 -0.00003 1.56060 A2 1.86459 -0.00007 0.00111 -0.00135 -0.00024 1.86434 A3 2.09340 -0.00003 0.00047 -0.00045 0.00001 2.09341 A4 1.91283 -0.00000 -0.00029 0.00038 0.00009 1.91292 A5 2.26775 0.00003 -0.00012 0.00015 0.00003 2.26779 A6 1.95315 -0.00000 0.00041 -0.00027 0.00014 1.95329 A7 1.79055 -0.00004 0.00095 -0.00102 -0.00007 1.79048 A8 1.79198 -0.00012 0.00134 -0.00129 0.00005 1.79204 A9 1.87205 -0.00003 0.00047 -0.00071 -0.00024 1.87181 A10 1.89684 0.00003 0.00058 -0.00057 0.00001 1.89684 A11 1.92924 0.00000 -0.00048 0.00086 0.00037 1.92962 A12 1.92164 -0.00002 0.00015 0.00004 0.00019 1.92184 A13 1.91272 0.00003 -0.00017 0.00023 0.00006 1.91278 A14 1.93045 -0.00001 -0.00050 0.00012 -0.00039 1.93006 A15 1.93882 0.00006 -0.00031 0.00015 -0.00017 1.93865 A16 1.94832 -0.00002 0.00025 -0.00038 -0.00013 1.94819 A17 1.85461 -0.00003 0.00059 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A36 1.98691 -0.00000 -0.00026 0.00017 -0.00010 1.98682 A37 2.11718 0.00004 0.00010 0.00014 0.00024 2.11742 A38 2.17908 -0.00004 0.00016 -0.00030 -0.00015 2.17893 A39 2.07532 0.00003 0.00020 -0.00008 0.00012 2.07544 A40 2.04839 -0.00006 0.00010 -0.00015 -0.00005 2.04833 A41 2.15945 0.00003 -0.00029 0.00022 -0.00007 2.15938 A42 2.12924 0.00001 -0.00001 0.00006 0.00006 2.12930 A43 2.06035 -0.00003 -0.00023 0.00014 -0.00009 2.06026 A44 2.09357 0.00002 0.00024 -0.00020 0.00003 2.09360 A45 2.00040 -0.00001 -0.00008 0.00003 -0.00005 2.00034 A46 2.07514 0.00006 -0.00029 0.00045 0.00016 2.07530 A47 2.20764 -0.00005 0.00037 -0.00048 -0.00011 2.20753 A48 2.04393 0.00002 0.00017 -0.00006 0.00012 2.04405 A49 2.11340 0.00000 0.00000 0.00000 0.00000 2.11340 A50 2.12585 -0.00002 -0.00018 0.00006 -0.00012 2.12573 A51 2.06666 0.00000 0.00002 -0.00004 -0.00002 2.06664 A52 2.12223 0.00000 0.00010 -0.00006 0.00004 2.12227 A53 2.09430 -0.00001 -0.00012 0.00010 -0.00002 2.09428 A54 1.92576 0.00007 -0.00061 0.00052 -0.00009 1.92567 A55 2.14202 -0.00010 0.00059 -0.00049 0.00010 2.14212 A56 2.21537 0.00003 0.00001 -0.00002 -0.00001 2.21536 A57 1.92367 0.00005 -0.00023 0.00026 0.00004 1.92371 A58 2.10805 -0.00004 0.00023 -0.00028 -0.00004 2.10801 A59 2.25146 -0.00002 -0.00001 0.00001 0.00001 2.25147 A60 2.06707 0.00002 -0.00001 0.00001 -0.00000 2.06707 A61 2.08306 0.00001 0.00011 -0.00004 0.00007 2.08313 A62 2.13306 -0.00003 -0.00010 0.00003 -0.00007 2.13299 A63 2.12418 -0.00006 0.00037 -0.00050 -0.00013 2.12406 A64 2.08405 0.00004 -0.00025 0.00038 0.00014 2.08418 A65 2.07496 0.00002 -0.00013 0.00012 -0.00001 2.07495 A66 2.00343 0.00010 -0.00139 0.00141 0.00002 2.00345 A67 2.12324 -0.00005 0.00067 -0.00076 -0.00009 2.12316 A68 2.15650 -0.00005 0.00072 -0.00065 0.00007 2.15656 A69 2.10844 -0.00001 0.00007 -0.00007 -0.00000 2.10843 A70 2.09923 0.00002 -0.00007 0.00017 0.00010 2.09933 A71 2.07549 -0.00001 0.00000 -0.00009 -0.00009 2.07540 A72 2.10884 0.00000 -0.00011 0.00010 -0.00000 2.10883 A73 2.07348 0.00002 -0.00026 0.00033 0.00008 2.07356 A74 2.10086 -0.00002 0.00037 -0.00044 -0.00007 2.10079 A75 2.09042 -0.00003 0.00025 -0.00026 -0.00001 2.09042 A76 2.09983 -0.00000 0.00016 -0.00019 -0.00003 2.09980 A77 2.09293 0.00003 -0.00041 0.00045 0.00004 2.09297 A78 2.08993 -0.00003 0.00038 -0.00040 -0.00001 2.08992 A79 2.10083 0.00000 0.00001 -0.00004 -0.00003 2.10080 A80 2.09242 0.00003 -0.00039 0.00044 0.00005 2.09246 A81 2.09378 0.00006 -0.00047 0.00050 0.00004 2.09382 A82 2.09438 -0.00008 0.00022 -0.00030 -0.00008 2.09430 A83 2.09502 0.00002 0.00025 -0.00021 0.00004 2.09506 A84 3.14002 0.00016 0.00068 0.00216 0.00284 3.14286 A85 3.14169 0.00002 0.00040 -0.00032 0.00008 3.14177 D1 0.00544 0.00001 0.00056 -0.00043 0.00013 0.00557 D2 -3.13080 -0.00000 0.00126 -0.00126 -0.00000 -3.13080 D3 -0.00490 -0.00001 0.00004 -0.00018 -0.00014 -0.00503 D4 3.13446 0.00001 -0.00015 0.00082 0.00067 3.13513 D5 -2.89029 0.00002 -0.00147 0.00082 -0.00065 -2.89094 D6 -0.81317 -0.00001 -0.00072 0.00017 -0.00055 -0.81372 D7 1.30846 0.00000 -0.00127 0.00049 -0.00079 1.30768 D8 3.02504 0.00001 0.00000 0.00090 0.00091 3.02595 D9 0.01483 -0.00001 -0.00039 0.00031 -0.00008 0.01475 D10 -1.00920 -0.00004 0.00185 -0.00084 0.00102 -1.00818 D11 1.06686 -0.00001 0.00243 -0.00086 0.00157 1.06844 D12 3.13416 -0.00002 0.00237 -0.00084 0.00152 3.13569 D13 1.97074 -0.00002 0.00235 -0.00010 0.00224 1.97299 D14 -2.23638 0.00001 0.00293 -0.00013 0.00280 -2.23358 D15 -0.16908 0.00000 0.00286 -0.00011 0.00275 -0.16633 D16 -0.02118 0.00001 0.00032 -0.00019 0.00013 -0.02105 D17 3.12789 -0.00001 0.00033 -0.00019 0.00014 3.12804 D18 -3.01419 -0.00001 -0.00019 -0.00081 -0.00099 -3.01518 D19 0.13489 -0.00003 -0.00018 -0.00080 -0.00098 0.13391 D20 -0.00432 -0.00000 -0.00100 0.00092 -0.00008 -0.00440 D21 3.13170 0.00001 -0.00173 0.00178 0.00005 3.13176 D22 0.00040 -0.00001 0.00105 -0.00108 -0.00003 0.00038 D23 -3.13767 0.00000 0.00015 -0.00066 -0.00051 -3.13818 D24 -0.00411 0.00001 0.00037 -0.00036 0.00001 -0.00410 D25 3.13227 0.00001 -0.00014 0.00029 0.00015 3.13242 D26 0.01723 -0.00000 -0.00007 -0.00004 -0.00011 0.01712 D27 -3.13223 0.00002 -0.00007 -0.00005 -0.00013 -3.13236 D28 -0.00803 -0.00001 -0.00020 0.00026 0.00006 -0.00797 D29 3.13888 -0.00000 0.00032 -0.00040 -0.00008 3.13880 D30 -0.92900 0.00004 -0.00135 -0.00027 -0.00162 -0.93063 D31 1.22616 0.00000 -0.00084 -0.00104 -0.00187 1.22429 D32 -3.00758 0.00001 -0.00100 -0.00060 -0.00160 -3.00918 D33 -2.99008 0.00003 -0.00239 0.00079 -0.00160 -2.99168 D34 -0.83491 -0.00001 -0.00188 0.00003 -0.00185 -0.83677 D35 1.21453 0.00000 -0.00205 0.00046 -0.00158 1.21295 D36 1.16599 0.00004 -0.00175 0.00047 -0.00128 1.16471 D37 -2.96203 0.00000 -0.00124 -0.00030 -0.00153 -2.96356 D38 -0.91258 0.00001 -0.00140 0.00014 -0.00126 -0.91384 D39 1.28665 0.00003 -0.00038 0.00098 0.00060 1.28724 D40 -0.79582 0.00002 -0.00108 0.00141 0.00033 -0.79549 D41 -2.90033 0.00003 -0.00078 0.00100 0.00022 -2.90011 D42 -2.95081 -0.00001 0.00061 -0.00018 0.00042 -2.95039 D43 1.24991 -0.00001 -0.00009 0.00025 0.00016 1.25007 D44 -0.85460 -0.00000 0.00021 -0.00016 0.00005 -0.85455 D45 -0.83425 0.00001 0.00015 0.00021 0.00037 -0.83388 D46 -2.91672 0.00000 -0.00054 0.00065 0.00011 -2.91661 D47 1.26196 0.00001 -0.00024 0.00023 -0.00001 1.26195 D48 -3.04161 0.00001 -0.00113 0.00104 -0.00009 -3.04170 D49 0.09876 0.00001 -0.00133 0.00099 -0.00033 0.09843 D50 1.18188 0.00003 -0.00131 0.00125 -0.00006 1.18182 D51 -1.96093 0.00003 -0.00151 0.00120 -0.00030 -1.96124 D52 -0.93995 0.00005 -0.00106 0.00097 -0.00009 -0.94004 D53 2.20042 0.00004 -0.00125 0.00092 -0.00033 2.20009 D54 1.12585 -0.00001 -0.00018 -0.00027 -0.00045 1.12540 D55 -0.97342 -0.00002 -0.00008 -0.00049 -0.00057 -0.97399 D56 -3.06747 -0.00001 -0.00033 -0.00017 -0.00049 -3.06796 D57 -1.04320 0.00002 -0.00058 0.00045 -0.00014 -1.04333 D58 3.14072 0.00001 -0.00048 0.00023 -0.00026 3.14046 D59 1.04667 0.00002 -0.00073 0.00055 -0.00018 1.04649 D60 -3.11362 -0.00000 0.00009 -0.00045 -0.00036 -3.11398 D61 1.07030 -0.00001 0.00019 -0.00066 -0.00048 1.06982 D62 -1.02375 -0.00001 -0.00006 -0.00034 -0.00041 -1.02416 D63 1.84558 -0.00001 -0.00761 0.00180 -0.00580 1.83978 D64 -1.29005 -0.00002 -0.00683 0.00088 -0.00595 -1.29600 D65 -2.27405 0.00001 -0.00752 0.00139 -0.00613 -2.28018 D66 0.87351 -0.00000 -0.00674 0.00046 -0.00628 0.86723 D67 -0.18626 0.00002 -0.00813 0.00208 -0.00605 -0.19231 D68 2.96129 0.00001 -0.00735 0.00116 -0.00620 2.95510 D69 0.00438 0.00003 -0.00076 0.00068 -0.00008 0.00431 D70 3.13780 0.00000 -0.00016 -0.00004 -0.00020 3.13760 D71 -3.13604 0.00004 -0.00057 0.00073 0.00015 -3.13589 D72 -0.00262 0.00001 0.00002 0.00000 0.00003 -0.00259 D73 -3.13947 -0.00001 0.00026 -0.00014 0.00012 -3.13936 D74 0.00889 -0.00001 0.00021 -0.00013 0.00008 0.00898 D75 0.00097 -0.00001 0.00008 -0.00019 -0.00011 0.00086 D76 -3.13385 -0.00001 0.00003 -0.00017 -0.00014 -3.13399 D77 3.13589 -0.00003 0.00043 -0.00051 -0.00008 3.13581 D78 -0.00288 -0.00002 0.00044 -0.00053 -0.00009 -0.00296 D79 0.00235 0.00000 -0.00016 0.00020 0.00004 0.00239 D80 -3.13641 0.00001 -0.00015 0.00019 0.00004 -3.13638 D81 0.00080 0.00001 -0.00004 0.00016 0.00012 0.00092 D82 -3.14083 0.00001 -0.00039 0.00033 -0.00006 -3.14089 D83 3.13549 0.00001 0.00001 0.00014 0.00015 3.13565 D84 -0.00614 0.00001 -0.00034 0.00031 -0.00003 -0.00616 D85 0.00367 0.00001 -0.00061 0.00073 0.00012 0.00380 D86 -3.13544 -0.00001 -0.00040 -0.00037 -0.00077 -3.13621 D87 3.14144 0.00000 0.00037 0.00028 0.00065 -3.14110 D88 0.00232 -0.00002 0.00058 -0.00082 -0.00024 0.00208 D89 -3.03907 -0.00005 -0.00357 -0.00277 -0.00634 -3.04540 D90 0.10224 -0.00005 -0.00326 -0.00296 -0.00622 0.09602 D91 0.10650 -0.00004 -0.00458 -0.00230 -0.00688 0.09962 D92 -3.03537 -0.00004 -0.00428 -0.00249 -0.00676 -3.04214 D93 -3.14111 -0.00000 0.00024 -0.00019 0.00004 -3.14107 D94 -0.00040 -0.00001 0.00020 -0.00023 -0.00003 -0.00043 D95 -0.00237 -0.00001 0.00022 -0.00018 0.00005 -0.00232 D96 3.13834 -0.00001 0.00019 -0.00022 -0.00003 3.13832 D97 3.13960 -0.00000 -0.00014 0.00002 -0.00012 3.13948 D98 -0.00111 0.00001 -0.00010 0.00006 -0.00004 -0.00115 D99 -0.00196 -0.00000 0.00020 -0.00015 0.00006 -0.00190 D100 3.14052 0.00000 0.00024 -0.00011 0.00013 3.14066 D101 -3.13821 -0.00000 0.00001 -0.00021 -0.00020 -3.13841 D102 0.01092 -0.00001 -0.00019 -0.00051 -0.00069 0.01023 D103 0.00366 -0.00000 -0.00029 -0.00003 -0.00032 0.00334 D104 -3.13039 -0.00001 -0.00049 -0.00032 -0.00081 -3.13120 D105 3.13931 0.00000 -0.00007 0.00025 0.00018 3.13949 D106 -0.00062 0.00000 -0.00011 0.00023 0.00012 -0.00050 D107 -0.00256 0.00000 0.00023 0.00007 0.00030 -0.00226 D108 3.14070 0.00000 0.00019 0.00004 0.00023 3.14093 D109 -0.00241 0.00000 0.00017 -0.00003 0.00014 -0.00227 D110 -3.14004 -0.00000 -0.00005 -0.00005 -0.00010 -3.14014 D111 3.13174 0.00001 0.00037 0.00026 0.00063 3.13236 D112 -0.00589 0.00001 0.00014 0.00024 0.00039 -0.00551 D113 0.00022 -0.00000 -0.00005 -0.00005 -0.00010 0.00012 D114 -3.14033 -0.00000 -0.00002 -0.00014 -0.00016 -3.14050 D115 3.14013 -0.00000 -0.00001 -0.00002 -0.00003 3.14010 D116 -0.00043 -0.00000 0.00002 -0.00012 -0.00010 -0.00053 D117 0.00002 -0.00000 0.00001 0.00005 0.00006 0.00008 D118 -3.13968 -0.00000 -0.00012 0.00010 -0.00002 -3.13971 D119 3.13767 0.00000 0.00024 0.00007 0.00030 3.13797 D120 -0.00204 0.00000 0.00010 0.00011 0.00021 -0.00182 D121 0.00107 0.00000 -0.00007 -0.00001 -0.00008 0.00099 D122 3.14077 0.00000 0.00006 -0.00006 0.00000 3.14078 D123 -3.14155 0.00000 -0.00010 0.00008 -0.00002 -3.14157 D124 -0.00185 0.00000 0.00003 0.00004 0.00007 -0.00178 Item Value Threshold Converged? Maximum Force 0.000194 0.000002 NO RMS Force 0.000042 0.000001 NO Maximum Displacement 0.052220 0.000006 NO RMS Displacement 0.008729 0.000004 NO Predicted change in Energy=-1.256951D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749220 -1.546365 2.607605 2 9 0 -3.560892 -0.962211 1.727172 3 9 0 -6.917705 -0.960599 -1.524669 4 8 0 -0.778978 0.325567 -1.202474 5 7 0 -2.198254 1.986930 0.815906 6 7 0 1.567662 -1.041205 0.237985 7 7 0 -1.989562 2.727898 -0.293531 8 7 0 -3.817056 3.451927 0.803764 9 7 0 8.666508 0.750937 -1.757530 10 6 0 -1.503615 -0.180176 -0.107999 11 6 0 -0.861136 -1.539821 0.281011 12 6 0 -1.387609 0.816550 1.064789 13 6 0 -2.966573 -0.395083 -0.486956 14 6 0 -0.772840 -2.470252 -0.925429 15 6 0 0.495617 -1.354897 0.894020 16 6 0 -3.929631 -0.777527 0.439857 17 6 0 -3.401653 -0.211998 -1.796493 18 6 0 2.661071 -0.928165 1.065006 19 6 0 -5.259411 -0.974442 0.126346 20 6 0 -4.727264 -0.398959 -2.164245 21 6 0 -3.296390 2.421571 1.446276 22 6 0 2.402158 -1.165432 2.387803 23 6 0 -5.632495 -0.777221 -1.191009 24 6 0 3.958295 -0.573009 0.480472 25 6 0 -2.985475 3.593720 -0.252804 26 6 0 5.128961 -0.553014 1.246270 27 6 0 4.033334 -0.245068 -0.877187 28 6 0 6.340451 -0.212093 0.677494 29 6 0 5.240152 0.096436 -1.457626 30 6 0 6.402349 0.115257 -0.681284 31 6 0 7.651745 0.465917 -1.274271 32 1 0 -1.513202 -1.981134 1.035401 33 1 0 -0.346281 1.120210 1.155683 34 1 0 -1.716453 0.379663 2.002500 35 1 0 -0.101721 -2.047921 -1.668852 36 1 0 -1.755008 -2.609290 -1.374096 37 1 0 -0.390133 -3.442604 -0.620826 38 1 0 -1.025714 1.260816 -1.295019 39 1 0 -2.672364 0.078202 -2.537776 40 1 0 -5.972405 -1.266886 0.881391 41 1 0 -5.057498 -0.255763 -3.182050 42 1 0 -3.664994 1.970362 2.352246 43 1 0 3.076876 -1.136464 3.225863 44 1 0 -3.107367 4.350873 -1.009098 45 1 0 5.098566 -0.811785 2.295068 46 1 0 3.129241 -0.261516 -1.467086 47 1 0 7.239676 -0.200552 1.275979 48 1 0 5.289396 0.349431 -2.506816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437731 0.000000 3 F 8.729292 4.673614 0.000000 4 O 4.511786 4.240311 6.280286 0.000000 5 N 4.937809 3.374111 6.036509 2.974614 0.000000 6 N 2.557368 5.340972 8.666885 3.074038 4.866798 7 N 5.846951 4.491016 6.277523 2.839522 1.350347 8 N 7.006256 4.516959 5.874182 4.798857 2.183319 9 N 9.328207 12.829160 15.679645 9.471338 11.233579 10 C 3.783680 2.865628 5.650521 1.406680 2.456110 11 C 2.829545 3.116681 6.346496 2.384774 3.809458 12 C 3.539730 2.885464 6.359678 2.398328 1.445295 13 C 4.970802 2.361613 4.124088 2.411819 2.821658 14 C 3.956332 4.133245 6.355903 2.809519 4.993048 15 C 1.742799 4.159761 7.807872 2.973859 4.293117 16 C 5.213625 1.351761 3.580707 3.720306 3.283490 17 C 6.197286 3.606161 3.605123 2.742309 3.620510 18 C 2.533172 6.257192 9.922723 4.306652 5.672114 19 C 6.525901 2.334044 2.340081 4.850780 4.314615 20 C 7.353840 4.101317 2.350006 4.127821 4.579264 21 C 5.784475 3.405708 5.777500 4.212656 1.338724 22 C 1.710447 6.002975 10.109859 5.023226 5.794138 23 C 7.466414 3.583510 1.340418 4.977238 4.843785 24 C 3.971181 7.631770 11.066083 5.107005 6.675994 25 C 6.967809 5.000792 6.149951 4.056024 2.084139 26 C 4.692772 8.712764 12.367958 6.455385 7.766892 27 C 4.962112 8.060351 10.993474 4.856932 6.832355 28 C 6.063619 9.985044 13.460627 7.383064 8.818409 29 C 6.276414 9.419239 12.203905 6.028892 8.004549 30 C 6.748011 10.306686 13.390019 7.203286 8.928332 31 C 8.170869 11.694932 14.641261 8.432197 10.183555 32 H 2.789158 2.389516 6.066639 3.296670 4.032742 33 H 3.227819 3.872570 7.395787 2.525785 2.072789 34 H 3.186734 2.297474 6.425749 3.339707 2.055102 35 H 4.389048 4.967657 6.903673 2.511898 5.181651 36 H 4.822334 3.948664 5.421650 3.097656 5.110559 37 H 3.913644 4.660382 7.041767 3.832574 5.900283 38 H 5.124561 4.527981 6.301030 0.971666 2.521526 39 H 6.389163 4.479032 4.486470 2.330050 3.887829 40 H 6.945370 2.573629 2.603176 5.818082 4.983556 41 H 8.300827 5.180672 2.589223 4.749989 5.402648 42 H 5.649589 3.000257 5.848173 4.865231 2.124133 43 H 2.442999 6.807085 11.067526 6.051058 6.587145 44 H 7.920304 5.993474 6.557150 4.654233 3.121755 45 H 4.422002 8.679363 12.609651 6.933390 7.953886 46 H 4.890649 7.446620 10.071403 3.960917 6.216894 47 H 6.760951 10.836788 14.451738 8.409420 9.699035 48 H 7.096798 9.898215 12.316417 6.207016 8.353849 6 7 8 9 10 6 N 0.000000 7 N 5.209846 0.000000 8 N 7.035874 2.251223 0.000000 9 N 7.588641 10.936339 13.026701 0.000000 10 C 3.208398 2.954228 4.401760 10.345014 0.000000 11 C 2.479824 4.451614 5.824799 10.008957 1.553301 12 C 3.587267 2.420874 3.593821 10.442943 1.543486 13 C 4.637057 3.277952 4.145933 11.758243 1.526447 14 C 2.978869 5.375916 6.879648 10.008483 2.539030 15 C 1.295401 4.924998 6.458548 8.844700 2.526052 16 C 5.507314 4.073049 4.246573 12.877400 2.557837 17 C 5.433303 3.591084 4.512011 12.106580 2.540586 18 C 1.375604 6.069663 7.824294 6.844805 4.390904 19 C 6.828312 4.957372 4.704469 14.158289 3.846009 20 C 6.768256 4.557611 4.946401 13.449194 3.829873 21 C 6.091780 2.197400 1.321192 12.496653 3.521207 22 C 2.309444 6.452502 7.906188 7.752311 4.738652 23 C 7.345337 5.134422 5.016038 14.391585 4.310108 24 C 2.448088 6.846318 8.761319 5.378546 5.507547 25 C 6.515709 1.320284 1.352024 12.087776 4.056990 26 C 3.733339 7.988037 9.811553 4.820513 6.779684 27 C 2.820812 6.741992 8.838664 4.820096 5.590498 28 C 4.864166 8.886819 10.798885 3.502472 7.883361 29 C 4.201965 7.781290 9.919991 3.501175 6.883052 30 C 5.055359 8.797751 10.852417 2.586274 7.932225 31 C 6.447821 9.951543 12.031952 1.159534 9.251931 32 H 3.318292 4.916092 5.905891 10.903722 2.133285 33 H 3.029367 2.717583 4.196073 9.479111 2.151120 34 H 3.989710 3.295536 3.910026 11.049052 2.193838 35 H 2.726966 5.316380 7.082787 9.204526 2.808922 36 H 4.012210 5.450524 6.762652 10.956557 2.750781 37 H 3.215157 6.382820 7.829930 10.044930 3.485150 38 H 3.791438 2.020967 4.122795 9.716639 1.927139 39 H 5.189966 3.538890 4.884489 11.385577 2.708607 40 H 7.570833 5.762098 5.188329 15.011105 4.704244 41 H 7.497086 5.163139 5.583223 13.834415 4.699531 42 H 6.396900 3.221967 2.148477 13.055390 3.917803 43 H 3.348763 7.279301 8.628220 7.722724 5.745434 44 H 7.244696 2.096562 2.144349 12.334660 4.890236 45 H 4.092860 8.334972 9.994575 5.621019 7.054250 46 H 2.440023 6.042845 8.197405 5.636554 4.828777 47 H 5.827167 9.809079 11.653965 3.484732 8.852172 48 H 4.828986 7.971134 10.174128 3.482458 7.223559 11 12 13 14 15 11 C 0.000000 12 C 2.538497 0.000000 13 C 2.516558 2.523706 0.000000 14 C 1.526105 3.891270 3.051401 0.000000 15 C 1.500251 2.879390 3.849038 2.482618 0.000000 16 C 3.165752 3.064881 1.390226 3.833360 4.485804 17 C 3.540249 3.647084 1.392014 3.573391 4.871734 18 C 3.659879 4.408610 5.862008 4.258124 2.213714 19 C 4.437161 4.367972 2.443134 4.844894 5.818455 20 C 4.714636 4.801814 2.431737 4.632752 6.127421 21 C 4.793843 2.522909 3.432158 5.993599 5.380150 22 C 3.902285 4.476713 6.138481 4.770815 2.429442 23 C 5.051166 5.064364 2.783678 5.152974 6.498832 24 C 4.919494 5.554367 6.994381 5.287696 3.573865 25 C 5.581310 3.464376 3.995714 6.489988 6.158086 26 C 6.147094 6.661406 8.280500 6.574445 4.715397 27 C 5.193616 5.855334 7.012381 5.296516 4.109056 28 C 7.333684 7.805833 9.381371 7.633319 5.959444 29 C 6.551787 7.127999 8.278534 6.559512 5.490649 30 C 7.511558 8.013990 9.384823 7.630714 6.287481 31 C 8.883188 9.343665 10.682221 8.928405 7.695909 32 H 1.090436 2.800656 2.635416 2.152261 2.108913 33 H 2.847085 1.088502 3.443879 4.171858 2.627435 34 H 2.716525 1.085500 2.891440 4.193470 3.021702 35 H 2.153333 4.163112 3.512283 1.086942 2.721288 36 H 2.163828 4.221317 2.675372 1.088709 3.432661 37 H 2.157715 4.687926 3.992912 1.088447 2.727238 38 H 3.217845 2.428381 2.676172 3.757847 3.734742 39 H 3.720767 3.895411 2.125187 3.564053 4.885396 40 H 5.153641 5.039315 3.415764 5.634551 6.468633 41 H 5.590264 5.714331 3.413929 5.324903 6.975638 42 H 4.947022 2.859250 3.760877 6.231113 5.522179 43 H 4.933841 5.330679 7.131475 5.816574 3.485413 44 H 6.435077 4.444099 4.776668 7.210047 7.011360 45 H 6.332812 6.799671 8.541649 6.898951 4.842009 46 H 4.540156 5.289098 6.175552 4.516431 3.702199 47 H 8.270838 8.689600 10.359213 8.613835 6.852791 48 H 7.012154 7.586631 8.532008 6.870379 6.119701 16 17 18 19 20 16 C 0.000000 17 C 2.366399 0.000000 18 C 6.621998 6.742233 0.000000 19 C 1.380355 2.780270 7.976043 0.000000 20 C 2.749705 1.388323 8.080571 2.420985 0.000000 21 C 3.412932 4.178794 6.845250 4.138668 4.799860 22 C 6.636002 7.218144 1.368621 7.990639 8.493367 23 C 2.357853 2.379653 8.596257 1.383298 1.381924 24 C 7.890681 7.712570 1.466494 9.233237 9.080956 25 C 4.525375 4.127914 7.353064 5.116898 4.756987 26 C 9.097186 9.063447 2.502813 10.457060 10.430749 27 C 8.088692 7.491679 2.474235 9.375190 8.855975 28 C 10.288381 10.051329 3.768390 11.637944 11.428242 29 C 9.404742 8.653945 3.750352 10.672234 10.004705 30 C 10.430907 9.872651 4.258570 11.740373 11.239745 31 C 11.773387 11.086473 5.685288 13.066534 12.441058 32 H 2.764502 3.836107 4.305134 3.984205 4.803250 33 H 4.117549 4.452575 3.639812 5.439297 5.702877 34 H 2.946031 4.197894 4.663907 4.231561 5.199327 35 H 4.551203 3.778420 4.044856 5.565686 4.935599 36 H 3.372649 2.938854 5.317627 4.147878 3.787374 37 H 4.555845 4.570368 4.298172 5.509987 5.518752 38 H 3.949351 2.840025 4.894256 4.994081 4.148720 39 H 3.343545 1.079620 6.514472 3.859847 2.142387 40 H 2.146474 3.859096 8.642069 1.078877 3.402877 41 H 3.829168 2.159515 8.835492 3.391571 1.079577 42 H 3.358298 4.695113 7.076549 4.021029 5.209683 43 H 7.548629 8.249244 2.210335 8.895332 9.513242 44 H 5.392224 4.639654 8.089811 5.854871 5.149693 45 H 9.216904 9.452742 2.732760 10.583832 10.798279 46 H 7.330101 6.539384 2.659905 8.568359 7.888574 47 H 11.215410 11.076015 4.640857 12.575681 12.453199 48 H 9.743889 8.738083 4.615003 10.952786 10.050420 21 22 23 24 25 21 C 0.000000 22 C 6.799009 0.000000 23 C 4.758669 8.804219 0.000000 24 C 7.907638 2.531884 9.737495 0.000000 25 C 2.087457 7.658259 5.195390 8.131130 0.000000 26 C 8.937264 3.018874 11.036283 1.399037 9.235080 27 C 8.138446 3.764035 9.685553 1.398718 8.024328 28 C 10.019777 4.398200 12.131040 2.417384 10.115462 29 C 9.311899 4.943060 10.910950 2.418169 9.019065 30 C 10.193681 5.202017 12.078651 2.792273 10.020706 31 C 11.449350 6.605319 13.342540 4.219012 11.134496 32 H 4.767850 4.221896 4.834758 5.676974 5.908135 33 H 3.237457 3.781031 6.086975 4.674642 3.881680 34 H 2.641018 4.415737 5.183847 5.952052 4.126376 35 H 6.315560 4.848160 5.694952 4.824799 6.492253 36 H 5.969918 5.789529 4.292424 6.342531 6.422513 37 H 6.863511 4.694065 5.908616 5.325059 7.508735 38 H 3.744064 5.585711 5.038536 5.599610 3.220142 39 H 4.664061 7.180441 3.362724 7.314338 4.204522 40 H 4.591826 8.509576 2.156421 9.962981 5.816669 41 H 5.629478 9.353995 2.137004 9.736490 5.262345 42 H 1.077144 6.829700 4.896420 8.251473 3.143776 43 H 7.512993 1.076302 9.771948 2.937950 8.439660 44 H 3.128386 8.504319 5.718978 8.739967 1.077088 45 H 9.036057 2.721081 11.283156 2.156384 9.552583 46 H 7.548203 4.025653 8.781241 2.139472 7.329876 47 H 10.858786 5.056552 13.119122 3.396913 11.013056 48 H 9.676592 5.881177 11.058409 3.398031 9.169486 26 27 28 29 30 26 C 0.000000 27 C 2.409211 0.000000 28 C 1.381102 2.782249 0.000000 29 C 2.783021 1.382007 2.421691 0.000000 30 C 2.404905 2.404255 1.399023 1.397771 0.000000 31 C 3.708880 3.708918 2.447157 2.446613 1.426740 32 H 6.797228 6.118495 8.058379 7.492614 8.366469 33 H 5.725920 5.017726 6.834917 6.251859 7.066002 34 H 6.949925 6.460877 8.186545 7.774770 8.554972 35 H 6.171930 4.579923 7.097689 5.760077 6.925139 36 H 7.647458 6.272270 8.688616 7.500680 8.628188 37 H 6.503550 5.464158 7.577770 6.702622 7.668105 38 H 6.901316 5.294926 7.766638 6.375210 7.540895 39 H 8.693567 6.915812 9.573561 7.985923 9.262740 40 H 11.130277 10.210364 12.359635 11.534777 12.549375 41 H 11.111360 9.378472 12.033754 10.446974 11.735398 42 H 9.215436 8.637223 10.376745 9.865514 10.676850 43 H 2.910370 4.306322 4.242590 5.304232 5.281228 44 H 9.847431 8.492920 10.626689 9.379899 10.415499 45 H 1.080677 3.393978 2.125666 3.863629 3.379042 46 H 3.383216 1.079646 3.861804 2.141066 3.387134 47 H 2.140148 3.862477 1.080242 3.399838 2.152146 48 H 3.863393 2.141684 3.399978 1.080384 2.150829 31 32 33 34 35 31 C 0.000000 32 H 9.763139 0.000000 33 H 8.384581 3.315796 0.000000 34 H 9.925109 2.559288 1.772817 0.000000 35 H 8.160350 3.051184 4.251455 4.688214 0.000000 36 H 9.897165 2.501744 4.721595 4.509626 1.770699 37 H 8.965229 2.477956 4.896650 4.821897 1.768243 38 H 8.713816 4.022281 2.547026 3.482410 3.455613 39 H 10.408361 4.283937 4.487548 4.649597 3.447265 40 H 13.902048 4.518668 6.117739 4.699057 6.448154 41 H 12.871880 5.772853 6.550175 6.200476 5.482821 42 H 11.978462 4.688135 3.628826 2.539578 6.709154 43 H 6.614246 5.155619 4.593063 5.174095 5.906985 44 H 11.442102 6.842197 4.769388 5.174445 7.100264 45 H 4.570714 6.831516 5.888732 6.924567 6.654599 46 H 4.584689 5.547234 4.568078 5.994154 3.697441 47 H 2.667913 8.935391 7.701015 9.004262 8.122864 48 H 2.667100 8.015870 6.765269 8.331673 5.959331 36 37 38 39 40 36 H 0.000000 37 H 1.767686 0.000000 38 H 3.939016 4.793815 0.000000 39 H 3.068926 4.612955 2.377915 0.000000 40 H 4.967464 6.176744 5.966221 4.938647 0.000000 41 H 4.440070 6.204847 4.702784 2.493087 4.286138 42 H 6.205391 6.990284 4.557609 5.336469 4.238790 43 H 6.831979 5.668813 6.558702 8.230960 9.348959 44 H 7.099716 8.262712 3.736774 4.558706 6.583435 45 H 7.979052 6.749034 7.395350 9.194336 11.170139 46 H 5.420017 4.818866 4.428404 5.909349 9.453363 47 H 9.681387 8.504278 8.778514 10.624075 13.260914 48 H 7.724035 7.084740 6.494590 7.966439 11.870998 41 42 43 44 45 41 H 0.000000 42 H 6.125613 0.000000 43 H 10.392546 7.474516 0.000000 44 H 5.453973 4.156491 9.289275 0.000000 45 H 11.552212 9.194759 2.249228 10.242455 0.000000 46 H 8.364439 8.107417 4.774101 7.770404 4.281920 47 H 13.080426 11.170634 4.691149 11.532492 2.448775 48 H 10.386550 10.315959 6.321925 9.421271 4.943979 46 47 48 46 H 0.000000 47 H 4.942044 0.000000 48 H 2.473977 4.291341 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901031 0.0620025 0.0603063 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3909928203 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3511713754 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.chk" B after Tr= -0.000137 -0.000288 -0.000267 Rot= 1.000000 0.000092 -0.000023 0.000055 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= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3203. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1614 990. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1906. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3329 2921. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55945964 A.U. after 9 cycles NFock= 9 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 0.000084448 -0.000045043 0.000194848 2 9 -0.000021487 0.000020995 0.000082812 3 9 0.000075106 0.000006695 0.000012435 4 8 -0.000072656 -0.000065416 0.000042205 5 7 0.000056629 -0.000121321 -0.000069807 6 7 -0.000137310 0.000019616 -0.000041866 7 7 0.000054011 -0.000041595 0.000105978 8 7 -0.000120808 0.000069872 0.000076480 9 7 0.000117693 0.000019920 -0.000017104 10 6 0.000027027 0.000161991 -0.000048930 11 6 0.000005780 -0.000145898 0.000006048 12 6 -0.000012430 0.000013370 0.000005152 13 6 0.000025840 -0.000052468 0.000197880 14 6 0.000005667 0.000006518 0.000036971 15 6 0.000012434 0.000044491 -0.000187858 16 6 0.000002576 0.000016039 -0.000188468 17 6 -0.000127258 -0.000012026 -0.000158810 18 6 0.000104173 -0.000021562 0.000056152 19 6 0.000031828 -0.000005927 0.000032666 20 6 0.000145406 0.000048906 -0.000001724 21 6 -0.000060745 0.000187417 -0.000048810 22 6 -0.000065996 0.000013078 -0.000088421 23 6 -0.000149939 -0.000037841 0.000039169 24 6 -0.000049041 0.000010751 0.000021979 25 6 0.000024402 -0.000072216 0.000006422 26 6 -0.000031546 -0.000007437 0.000066177 27 6 0.000021517 -0.000029571 -0.000015798 28 6 0.000091396 0.000011552 0.000008546 29 6 -0.000030387 0.000024572 -0.000082202 30 6 0.000041677 -0.000003580 0.000035222 31 6 -0.000183955 -0.000013159 0.000014671 32 1 -0.000017806 0.000071137 -0.000040447 33 1 -0.000014040 -0.000004090 -0.000008237 34 1 0.000068435 0.000008115 -0.000004051 35 1 0.000027166 0.000009537 -0.000037403 36 1 0.000030460 0.000001982 0.000014412 37 1 0.000006969 0.000006553 -0.000003745 38 1 -0.000001427 -0.000026837 0.000012293 39 1 0.000008932 0.000018839 0.000012543 40 1 -0.000007312 -0.000003142 0.000004225 41 1 -0.000001001 -0.000006805 -0.000008456 42 1 0.000040393 -0.000063768 -0.000037101 43 1 -0.000006322 -0.000030291 0.000007859 44 1 -0.000006716 -0.000009108 0.000021601 45 1 0.000008608 0.000021440 -0.000032917 46 1 0.000024398 0.000013184 -0.000001437 47 1 -0.000016127 -0.000002820 -0.000001940 48 1 -0.000008659 -0.000004649 0.000010783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197880 RMS 0.000064511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000162621 RMS 0.000034734 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -7.80D-07 DEPred=-1.26D-06 R= 6.20D-01 TightC=F SS= 1.41D+00 RLast= 2.15D-02 DXNew= 8.4853D-01 6.4556D-02 Trust test= 6.20D-01 RLast= 2.15D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00127 0.00383 0.00449 0.00654 0.00918 Eigenvalues --- 0.00989 0.01117 0.01323 0.01556 0.01727 Eigenvalues --- 0.01735 0.01756 0.01767 0.01843 0.02030 Eigenvalues --- 0.02115 0.02120 0.02182 0.02187 0.02194 Eigenvalues --- 0.02223 0.02226 0.02229 0.02238 0.02256 Eigenvalues --- 0.02260 0.02284 0.02290 0.02314 0.02318 Eigenvalues --- 0.02331 0.02374 0.02445 0.02527 0.02573 Eigenvalues --- 0.02621 0.02990 0.03973 0.04832 0.04926 Eigenvalues --- 0.05472 0.05674 0.05680 0.05751 0.05948 Eigenvalues --- 0.06689 0.07015 0.07916 0.09270 0.12696 Eigenvalues --- 0.15425 0.15929 0.15976 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16003 0.16012 0.16068 0.16275 0.16868 Eigenvalues --- 0.17431 0.18450 0.19000 0.22036 0.22358 Eigenvalues --- 0.22417 0.22868 0.23220 0.23630 0.23980 Eigenvalues --- 0.24256 0.24476 0.24891 0.24927 0.24994 Eigenvalues --- 0.24996 0.25049 0.25276 0.25537 0.25765 Eigenvalues --- 0.27242 0.27947 0.29028 0.29378 0.30032 Eigenvalues --- 0.31166 0.32069 0.32946 0.33796 0.34902 Eigenvalues --- 0.34975 0.34988 0.35041 0.35318 0.35418 Eigenvalues --- 0.35856 0.35934 0.35968 0.35977 0.36035 Eigenvalues --- 0.36084 0.36148 0.36276 0.36347 0.36489 Eigenvalues --- 0.36527 0.40260 0.41339 0.42129 0.42904 Eigenvalues --- 0.43487 0.44014 0.45918 0.46343 0.46533 Eigenvalues --- 0.47299 0.47584 0.48020 0.48064 0.48107 Eigenvalues --- 0.48458 0.48824 0.49352 0.49608 0.52835 Eigenvalues --- 0.53311 0.53676 0.55532 0.57147 0.60940 Eigenvalues --- 0.63651 0.65725 1.28693 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.97046834D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.29453 -0.27926 -0.06899 -0.16998 -0.13060 RFO-DIIS coefs: 0.11052 0.19820 -0.00142 0.04700 Iteration 1 RMS(Cart)= 0.00856582 RMS(Int)= 0.00001043 Iteration 2 RMS(Cart)= 0.00002446 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29341 0.00016 0.00083 -0.00003 0.00080 3.29421 R2 3.23228 -0.00006 0.00028 -0.00027 0.00001 3.23228 R3 2.55446 0.00007 0.00040 -0.00008 0.00033 2.55478 R4 2.53302 -0.00008 -0.00058 0.00018 -0.00040 2.53262 R5 2.65824 -0.00011 -0.00032 -0.00005 -0.00037 2.65787 R6 1.83618 -0.00003 -0.00010 -0.00000 -0.00010 1.83608 R7 2.55179 -0.00013 -0.00003 -0.00017 -0.00019 2.55159 R8 2.73121 -0.00003 -0.00066 0.00026 -0.00040 2.73081 R9 2.52982 0.00008 0.00036 -0.00008 0.00028 2.53010 R10 2.44795 -0.00004 -0.00040 0.00016 -0.00025 2.44771 R11 2.59951 0.00009 0.00011 0.00008 0.00019 2.59970 R12 2.49497 0.00004 -0.00001 0.00005 0.00004 2.49502 R13 2.49669 -0.00001 -0.00037 0.00017 -0.00020 2.49649 R14 2.55495 0.00004 0.00010 0.00003 0.00013 2.55508 R15 2.19120 0.00011 -0.00001 0.00007 0.00006 2.19126 R16 2.93531 0.00005 0.00063 -0.00016 0.00047 2.93578 R17 2.91677 0.00000 -0.00028 0.00027 -0.00000 2.91676 R18 2.88457 0.00001 0.00028 -0.00013 0.00015 2.88471 R19 2.88392 -0.00003 0.00024 -0.00023 0.00001 2.88393 R20 2.83506 -0.00003 0.00001 -0.00008 -0.00006 2.83500 R21 2.06063 -0.00004 0.00016 -0.00016 0.00000 2.06063 R22 2.05697 -0.00001 0.00003 -0.00005 -0.00002 2.05695 R23 2.05130 -0.00003 -0.00012 -0.00003 -0.00015 2.05115 R24 2.62715 -0.00005 -0.00034 0.00013 -0.00021 2.62693 R25 2.63052 0.00012 0.00039 -0.00003 0.00036 2.63088 R26 2.05402 0.00004 0.00003 0.00007 0.00010 2.05412 R27 2.05736 -0.00003 -0.00011 0.00001 -0.00010 2.05726 R28 2.05687 -0.00000 -0.00004 0.00002 -0.00002 2.05684 R29 2.60849 -0.00002 -0.00015 0.00005 -0.00010 2.60840 R30 2.62355 -0.00009 -0.00021 -0.00004 -0.00026 2.62329 R31 2.04019 0.00000 -0.00004 0.00004 0.00000 2.04019 R32 2.58632 -0.00003 -0.00015 0.00002 -0.00013 2.58619 R33 2.77127 -0.00002 0.00011 -0.00010 0.00001 2.77128 R34 2.61405 -0.00000 0.00020 -0.00012 0.00008 2.61414 R35 2.03878 0.00001 0.00005 -0.00001 0.00004 2.03882 R36 2.61146 0.00008 0.00022 0.00002 0.00023 2.61169 R37 2.04011 0.00001 0.00008 -0.00003 0.00005 2.04016 R38 2.03551 -0.00002 -0.00000 -0.00005 -0.00005 2.03546 R39 2.03392 0.00000 0.00007 -0.00003 0.00004 2.03395 R40 2.64380 0.00003 -0.00006 0.00007 0.00000 2.64380 R41 2.64319 0.00003 0.00036 -0.00016 0.00020 2.64340 R42 2.03540 -0.00002 -0.00001 -0.00003 -0.00004 2.03536 R43 2.60991 0.00004 -0.00009 0.00011 0.00002 2.60993 R44 2.04218 -0.00004 0.00002 -0.00008 -0.00006 2.04212 R45 2.61162 -0.00001 -0.00022 0.00010 -0.00012 2.61150 R46 2.04024 -0.00002 -0.00009 0.00001 -0.00008 2.04016 R47 2.64377 0.00001 0.00020 -0.00010 0.00009 2.64386 R48 2.04136 -0.00001 0.00005 -0.00005 -0.00001 2.04135 R49 2.64140 0.00004 0.00004 0.00005 0.00009 2.64149 R50 2.04163 -0.00001 0.00009 -0.00007 0.00001 2.04164 R51 2.69615 -0.00006 -0.00011 -0.00003 -0.00014 2.69601 A1 1.56060 -0.00004 -0.00017 -0.00007 -0.00024 1.56036 A2 1.86434 -0.00002 -0.00000 -0.00012 -0.00012 1.86422 A3 2.09341 -0.00002 -0.00037 0.00011 -0.00026 2.09315 A4 1.91292 -0.00003 0.00006 -0.00013 -0.00007 1.91285 A5 2.26779 0.00006 0.00033 0.00011 0.00044 2.26822 A6 1.95329 -0.00003 0.00031 -0.00024 0.00008 1.95337 A7 1.79048 -0.00000 -0.00002 -0.00003 -0.00005 1.79043 A8 1.79204 -0.00013 0.00027 -0.00048 -0.00021 1.79183 A9 1.87181 -0.00001 0.00101 -0.00075 0.00026 1.87207 A10 1.89684 0.00003 0.00016 0.00002 0.00019 1.89703 A11 1.92962 -0.00003 0.00031 -0.00074 -0.00044 1.92918 A12 1.92184 -0.00003 -0.00117 0.00065 -0.00052 1.92132 A13 1.91278 0.00001 -0.00071 0.00022 -0.00050 1.91228 A14 1.93006 0.00004 0.00042 0.00056 0.00098 1.93104 A15 1.93865 0.00005 0.00045 -0.00018 0.00027 1.93892 A16 1.94819 -0.00001 -0.00036 0.00014 -0.00022 1.94797 A17 1.85477 -0.00004 -0.00066 0.00010 -0.00056 1.85421 A18 1.92393 -0.00005 -0.00008 -0.00023 -0.00031 1.92363 A19 1.91215 0.00002 0.00049 0.00003 0.00051 1.91266 A20 1.88388 0.00003 0.00016 0.00017 0.00033 1.88421 A21 1.92829 0.00003 -0.00020 0.00039 0.00019 1.92849 A22 1.90186 -0.00001 0.00011 -0.00029 -0.00018 1.90168 A23 1.88048 0.00001 0.00051 0.00003 0.00054 1.88102 A24 1.89178 -0.00001 -0.00031 -0.00009 -0.00040 1.89138 A25 1.95380 -0.00001 -0.00008 0.00021 0.00013 1.95393 A26 1.90705 -0.00001 -0.00003 -0.00026 -0.00029 1.90677 A27 2.13785 0.00010 0.00024 0.00042 0.00066 2.13851 A28 2.11132 -0.00007 -0.00009 -0.00038 -0.00047 2.11086 A29 2.03401 -0.00003 -0.00015 -0.00004 -0.00019 2.03382 A30 1.91721 0.00002 -0.00039 0.00023 -0.00015 1.91706 A31 1.92992 -0.00000 0.00020 -0.00012 0.00009 1.93000 A32 1.92171 -0.00001 -0.00002 -0.00003 -0.00005 1.92167 A33 1.90157 -0.00000 0.00017 -0.00007 0.00010 1.90166 A34 1.89802 -0.00001 0.00005 -0.00004 0.00001 1.89804 A35 1.89488 0.00000 -0.00002 0.00002 0.00000 1.89489 A36 1.98682 0.00001 -0.00018 0.00016 -0.00002 1.98679 A37 2.11742 0.00000 0.00037 -0.00016 0.00021 2.11763 A38 2.17893 -0.00002 -0.00019 0.00000 -0.00018 2.17875 A39 2.07544 0.00003 -0.00017 0.00023 0.00005 2.07549 A40 2.04833 -0.00006 -0.00001 -0.00024 -0.00025 2.04808 A41 2.15938 0.00004 0.00018 0.00002 0.00020 2.15958 A42 2.12930 0.00000 0.00002 0.00003 0.00005 2.12935 A43 2.06026 -0.00002 -0.00058 0.00015 -0.00043 2.05983 A44 2.09360 0.00001 0.00056 -0.00018 0.00038 2.09399 A45 2.00034 -0.00001 -0.00010 0.00001 -0.00009 2.00026 A46 2.07530 0.00005 -0.00008 0.00020 0.00013 2.07543 A47 2.20753 -0.00005 0.00017 -0.00021 -0.00004 2.20749 A48 2.04405 -0.00000 0.00013 -0.00007 0.00006 2.04411 A49 2.11340 0.00000 0.00007 -0.00002 0.00005 2.11346 A50 2.12573 -0.00000 -0.00020 0.00008 -0.00011 2.12562 A51 2.06664 0.00001 0.00014 -0.00003 0.00011 2.06675 A52 2.12227 -0.00001 0.00017 -0.00010 0.00008 2.12235 A53 2.09428 -0.00000 -0.00031 0.00013 -0.00019 2.09409 A54 1.92567 0.00009 -0.00021 0.00038 0.00017 1.92584 A55 2.14212 -0.00012 -0.00043 -0.00029 -0.00072 2.14140 A56 2.21536 0.00003 0.00063 -0.00008 0.00056 2.21592 A57 1.92371 0.00006 0.00013 0.00014 0.00027 1.92398 A58 2.10801 -0.00005 0.00014 -0.00024 -0.00010 2.10790 A59 2.25147 -0.00001 -0.00026 0.00010 -0.00016 2.25131 A60 2.06707 0.00002 0.00018 -0.00003 0.00015 2.06721 A61 2.08313 0.00000 0.00015 -0.00007 0.00008 2.08321 A62 2.13299 -0.00002 -0.00032 0.00009 -0.00023 2.13276 A63 2.12406 -0.00003 -0.00008 -0.00005 -0.00013 2.12393 A64 2.08418 0.00003 -0.00013 0.00016 0.00003 2.08421 A65 2.07495 -0.00000 0.00021 -0.00010 0.00010 2.07505 A66 2.00345 0.00007 -0.00012 0.00029 0.00017 2.00362 A67 2.12316 -0.00003 0.00003 -0.00008 -0.00005 2.12311 A68 2.15656 -0.00004 0.00009 -0.00021 -0.00012 2.15645 A69 2.10843 -0.00000 -0.00013 0.00008 -0.00005 2.10838 A70 2.09933 0.00001 0.00001 0.00001 0.00002 2.09936 A71 2.07540 -0.00001 0.00012 -0.00009 0.00003 2.07543 A72 2.10883 0.00002 -0.00015 0.00011 -0.00004 2.10880 A73 2.07356 0.00001 -0.00010 0.00008 -0.00002 2.07353 A74 2.10079 -0.00003 0.00025 -0.00019 0.00006 2.10086 A75 2.09042 -0.00002 -0.00002 -0.00006 -0.00008 2.09034 A76 2.09980 0.00000 0.00005 -0.00002 0.00003 2.09983 A77 2.09297 0.00002 -0.00003 0.00008 0.00004 2.09301 A78 2.08992 -0.00003 -0.00001 -0.00006 -0.00007 2.08985 A79 2.10080 0.00000 0.00006 -0.00002 0.00004 2.10084 A80 2.09246 0.00002 -0.00005 0.00008 0.00004 2.09250 A81 2.09382 0.00003 0.00010 0.00004 0.00014 2.09396 A82 2.09430 -0.00002 -0.00019 0.00001 -0.00018 2.09412 A83 2.09506 -0.00001 0.00009 -0.00005 0.00004 2.09511 A84 3.14286 -0.00008 0.00145 -0.00216 -0.00072 3.14214 A85 3.14177 0.00002 -0.00009 0.00050 0.00041 3.14218 D1 0.00557 0.00001 0.00030 -0.00012 0.00018 0.00575 D2 -3.13080 0.00000 -0.00004 0.00004 -0.00001 -3.13081 D3 -0.00503 -0.00001 -0.00026 0.00015 -0.00011 -0.00515 D4 3.13513 0.00001 0.00001 0.00024 0.00024 3.13537 D5 -2.89094 0.00000 0.00143 -0.00111 0.00032 -2.89062 D6 -0.81372 -0.00003 0.00069 -0.00074 -0.00005 -0.81377 D7 1.30768 0.00002 0.00151 -0.00050 0.00101 1.30869 D8 3.02595 0.00001 0.00079 -0.00046 0.00033 3.02628 D9 0.01475 -0.00002 0.00061 -0.00110 -0.00049 0.01426 D10 -1.00818 -0.00003 -0.00268 -0.00041 -0.00309 -1.01127 D11 1.06844 -0.00002 -0.00310 -0.00048 -0.00358 1.06486 D12 3.13569 -0.00004 -0.00278 -0.00093 -0.00372 3.13197 D13 1.97299 -0.00001 -0.00250 0.00035 -0.00215 1.97084 D14 -2.23358 -0.00000 -0.00292 0.00028 -0.00264 -2.23622 D15 -0.16633 -0.00002 -0.00261 -0.00017 -0.00278 -0.16911 D16 -0.02105 0.00001 -0.00073 0.00113 0.00039 -0.02065 D17 3.12804 -0.00001 -0.00103 0.00023 -0.00079 3.12724 D18 -3.01518 -0.00001 -0.00086 0.00041 -0.00045 -3.01563 D19 0.13391 -0.00003 -0.00116 -0.00048 -0.00164 0.13227 D20 -0.00440 -0.00001 -0.00024 0.00005 -0.00019 -0.00459 D21 3.13176 0.00000 0.00011 -0.00011 0.00000 3.13176 D22 0.00038 0.00000 0.00003 0.00007 0.00010 0.00048 D23 -3.13818 0.00001 0.00084 -0.00010 0.00074 -3.13744 D24 -0.00410 0.00002 -0.00031 0.00074 0.00043 -0.00367 D25 3.13242 0.00000 -0.00019 0.00030 0.00010 3.13253 D26 0.01712 -0.00000 0.00050 -0.00062 -0.00012 0.01700 D27 -3.13236 0.00002 0.00081 0.00032 0.00112 -3.13124 D28 -0.00797 -0.00001 -0.00011 -0.00010 -0.00021 -0.00818 D29 3.13880 0.00000 -0.00023 0.00036 0.00013 3.13893 D30 -0.93063 0.00006 0.00482 0.00077 0.00559 -0.92504 D31 1.22429 0.00002 0.00478 0.00044 0.00523 1.22951 D32 -3.00918 0.00003 0.00439 0.00078 0.00517 -3.00401 D33 -2.99168 0.00004 0.00468 0.00082 0.00550 -2.98618 D34 -0.83677 0.00001 0.00465 0.00049 0.00513 -0.83163 D35 1.21295 0.00001 0.00425 0.00083 0.00508 1.21803 D36 1.16471 0.00002 0.00537 -0.00044 0.00493 1.16965 D37 -2.96356 -0.00002 0.00534 -0.00077 0.00457 -2.95899 D38 -0.91384 -0.00002 0.00494 -0.00043 0.00451 -0.90933 D39 1.28724 0.00001 0.00115 -0.00004 0.00111 1.28835 D40 -0.79549 0.00001 0.00132 0.00014 0.00146 -0.79403 D41 -2.90011 0.00003 0.00161 0.00040 0.00200 -2.89811 D42 -2.95039 -0.00001 0.00179 -0.00056 0.00123 -2.94915 D43 1.25007 -0.00001 0.00196 -0.00038 0.00159 1.25166 D44 -0.85455 0.00001 0.00225 -0.00012 0.00213 -0.85242 D45 -0.83388 0.00000 0.00040 0.00051 0.00091 -0.83297 D46 -2.91661 0.00000 0.00057 0.00070 0.00126 -2.91534 D47 1.26195 0.00003 0.00086 0.00095 0.00181 1.26376 D48 -3.04170 -0.00000 0.00310 -0.00004 0.00307 -3.03863 D49 0.09843 -0.00000 0.00429 -0.00018 0.00411 0.10254 D50 1.18182 0.00003 0.00212 0.00119 0.00332 1.18514 D51 -1.96124 0.00003 0.00331 0.00105 0.00436 -1.95688 D52 -0.94004 0.00004 0.00379 -0.00013 0.00366 -0.93638 D53 2.20009 0.00004 0.00497 -0.00027 0.00470 2.20479 D54 1.12540 -0.00000 0.00098 -0.00051 0.00047 1.12587 D55 -0.97399 -0.00001 0.00089 -0.00049 0.00039 -0.97359 D56 -3.06796 -0.00001 0.00079 -0.00043 0.00036 -3.06760 D57 -1.04333 0.00001 0.00118 -0.00039 0.00079 -1.04255 D58 3.14046 0.00000 0.00109 -0.00038 0.00071 3.14117 D59 1.04649 0.00001 0.00099 -0.00031 0.00068 1.04717 D60 -3.11398 -0.00001 0.00073 -0.00048 0.00025 -3.11373 D61 1.06982 -0.00001 0.00064 -0.00046 0.00017 1.06999 D62 -1.02416 -0.00001 0.00054 -0.00040 0.00014 -1.02401 D63 1.83978 0.00000 0.00363 0.00135 0.00498 1.84476 D64 -1.29600 -0.00001 0.00325 0.00152 0.00478 -1.29122 D65 -2.28018 0.00002 0.00390 0.00104 0.00495 -2.27523 D66 0.86723 0.00002 0.00352 0.00122 0.00474 0.87197 D67 -0.19231 0.00004 0.00454 0.00105 0.00559 -0.18672 D68 2.95510 0.00003 0.00416 0.00122 0.00538 2.96048 D69 0.00431 0.00003 0.00102 0.00041 0.00143 0.00573 D70 3.13760 0.00001 0.00094 0.00006 0.00099 3.13859 D71 -3.13589 0.00003 -0.00012 0.00055 0.00043 -3.13546 D72 -0.00259 0.00001 -0.00020 0.00020 -0.00000 -0.00260 D73 -3.13936 -0.00001 -0.00124 0.00008 -0.00116 -3.14051 D74 0.00898 -0.00001 -0.00170 0.00015 -0.00156 0.00742 D75 0.00086 -0.00001 -0.00012 -0.00005 -0.00018 0.00068 D76 -3.13399 -0.00001 -0.00059 0.00001 -0.00057 -3.13457 D77 3.13581 -0.00002 0.00032 -0.00049 -0.00017 3.13563 D78 -0.00296 -0.00002 0.00026 -0.00043 -0.00017 -0.00313 D79 0.00239 -0.00000 0.00040 -0.00015 0.00025 0.00264 D80 -3.13638 0.00000 0.00034 -0.00008 0.00026 -3.13612 D81 0.00092 0.00000 0.00022 -0.00012 0.00010 0.00102 D82 -3.14089 0.00001 0.00000 0.00018 0.00018 -3.14071 D83 3.13565 0.00000 0.00069 -0.00019 0.00050 3.13615 D84 -0.00616 0.00001 0.00047 0.00012 0.00059 -0.00558 D85 0.00380 0.00001 0.00019 -0.00016 0.00003 0.00383 D86 -3.13621 -0.00001 -0.00011 -0.00025 -0.00036 -3.13657 D87 -3.14110 -0.00000 -0.00069 0.00003 -0.00066 3.14142 D88 0.00208 -0.00002 -0.00099 -0.00007 -0.00106 0.00102 D89 -3.04540 -0.00004 0.00110 -0.00179 -0.00070 -3.04610 D90 0.09602 -0.00004 0.00159 -0.00211 -0.00053 0.09550 D91 0.09962 -0.00003 0.00202 -0.00198 0.00003 0.09965 D92 -3.04214 -0.00003 0.00250 -0.00230 0.00020 -3.04194 D93 -3.14107 -0.00000 -0.00009 -0.00010 -0.00020 -3.14127 D94 -0.00043 -0.00001 -0.00029 -0.00005 -0.00033 -0.00077 D95 -0.00232 -0.00001 -0.00004 -0.00017 -0.00021 -0.00253 D96 3.13832 -0.00001 -0.00023 -0.00011 -0.00034 3.13797 D97 3.13948 0.00000 -0.00020 0.00023 0.00003 3.13951 D98 -0.00115 0.00001 -0.00001 0.00018 0.00017 -0.00098 D99 -0.00190 -0.00000 0.00001 -0.00006 -0.00005 -0.00195 D100 3.14066 0.00000 0.00021 -0.00012 0.00008 3.14074 D101 -3.13841 -0.00000 0.00058 -0.00030 0.00028 -3.13813 D102 0.01023 -0.00001 0.00060 -0.00043 0.00017 0.01040 D103 0.00334 0.00000 0.00010 0.00002 0.00012 0.00346 D104 -3.13120 -0.00001 0.00012 -0.00011 0.00000 -3.13120 D105 3.13949 0.00000 -0.00055 0.00027 -0.00028 3.13921 D106 -0.00050 0.00000 -0.00035 0.00026 -0.00009 -0.00059 D107 -0.00226 -0.00000 -0.00008 -0.00004 -0.00012 -0.00238 D108 3.14093 0.00000 0.00013 -0.00005 0.00008 3.14101 D109 -0.00227 0.00000 -0.00003 0.00000 -0.00003 -0.00230 D110 -3.14014 -0.00000 -0.00004 -0.00002 -0.00006 -3.14020 D111 3.13236 0.00001 -0.00005 0.00014 0.00009 3.13245 D112 -0.00551 0.00000 -0.00006 0.00012 0.00005 -0.00545 D113 0.00012 0.00000 -0.00001 0.00004 0.00003 0.00016 D114 -3.14050 -0.00000 0.00009 -0.00005 0.00004 -3.14046 D115 3.14010 -0.00000 -0.00022 0.00005 -0.00017 3.13993 D116 -0.00053 -0.00000 -0.00012 -0.00004 -0.00016 -0.00069 D117 0.00008 -0.00000 -0.00005 -0.00001 -0.00006 0.00002 D118 -3.13971 -0.00000 -0.00015 0.00003 -0.00012 -3.13983 D119 3.13797 0.00000 -0.00004 0.00001 -0.00003 3.13794 D120 -0.00182 0.00000 -0.00014 0.00005 -0.00009 -0.00191 D121 0.00099 0.00000 0.00007 -0.00001 0.00006 0.00104 D122 3.14078 0.00000 0.00017 -0.00005 0.00012 3.14090 D123 -3.14157 0.00000 -0.00002 0.00008 0.00005 -3.14152 D124 -0.00178 0.00000 0.00008 0.00004 0.00012 -0.00167 Item Value Threshold Converged? Maximum Force 0.000163 0.000002 NO RMS Force 0.000035 0.000001 NO Maximum Displacement 0.031600 0.000006 NO RMS Displacement 0.008574 0.000004 NO Predicted change in Energy=-1.284129D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746995 -1.559013 2.604505 2 9 0 -3.559751 -0.947936 1.732027 3 9 0 -6.922277 -0.958499 -1.513730 4 8 0 -0.781612 0.318485 -1.210801 5 7 0 -2.189343 1.986890 0.810991 6 7 0 1.565151 -1.043227 0.236802 7 7 0 -1.981623 2.727512 -0.298735 8 7 0 -3.805248 3.455353 0.802864 9 7 0 8.662642 0.767659 -1.747712 10 6 0 -1.503317 -0.183036 -0.112704 11 6 0 -0.863030 -1.543771 0.277099 12 6 0 -1.380067 0.815405 1.057882 13 6 0 -2.967980 -0.395687 -0.486632 14 6 0 -0.774287 -2.474542 -0.929051 15 6 0 0.493351 -1.360387 0.891309 16 6 0 -3.930218 -0.770372 0.444025 17 6 0 -3.405259 -0.219286 -1.796557 18 6 0 2.658487 -0.932712 1.064428 19 6 0 -5.261018 -0.966007 0.134286 20 6 0 -4.731836 -0.405471 -2.160689 21 6 0 -3.285090 2.424067 1.444073 22 6 0 2.399576 -1.175706 2.386115 23 6 0 -5.636263 -0.775992 -1.183560 24 6 0 3.955369 -0.573256 0.481756 25 6 0 -2.975831 3.595216 -0.255746 26 6 0 5.125674 -0.554710 1.248146 27 6 0 4.030355 -0.239435 -0.874582 28 6 0 6.336838 -0.209368 0.681317 29 6 0 5.236780 0.106517 -1.453056 30 6 0 6.398624 0.123929 -0.676070 31 6 0 7.647654 0.479280 -1.266851 32 1 0 -1.516767 -1.983570 1.030929 33 1 0 -0.337716 1.117190 1.142995 34 1 0 -1.704624 0.380582 1.997951 35 1 0 -0.101201 -2.053280 -1.671377 36 1 0 -1.755875 -2.612151 -1.379299 37 1 0 -0.393574 -3.447411 -0.623643 38 1 0 -1.026135 1.254184 -1.304099 39 1 0 -2.676516 0.065357 -2.540528 40 1 0 -5.973306 -1.252098 0.892453 41 1 0 -5.063732 -0.267670 -3.178728 42 1 0 -3.652426 1.972651 2.350424 43 1 0 3.074347 -1.149935 3.224260 44 1 0 -3.097944 4.352603 -1.011742 45 1 0 5.095251 -0.817965 2.295794 46 1 0 3.126494 -0.254736 -1.464793 47 1 0 7.235823 -0.198905 1.280176 48 1 0 5.286055 0.364069 -2.501140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436518 0.000000 3 F 8.725721 4.673503 0.000000 4 O 4.518650 4.240533 6.279348 0.000000 5 N 4.940871 3.367422 6.039893 2.975387 0.000000 6 N 2.557622 5.339420 8.666486 3.075242 4.858758 7 N 5.852218 4.485911 6.282750 2.841707 1.350244 8 N 7.008045 4.506946 5.879164 4.799705 2.183483 9 N 9.328058 12.823367 15.681966 9.470162 11.216018 10 C 3.786877 2.866535 5.650605 1.406485 2.456099 11 C 2.830058 3.121560 6.345399 2.385052 3.809162 12 C 3.543204 2.883551 6.362076 2.398333 1.445082 13 C 4.970864 2.361699 4.124094 2.411362 2.822548 14 C 3.954555 4.143751 6.359089 2.807211 4.993446 15 C 1.743223 4.159875 7.806233 2.977081 4.290404 16 C 5.212096 1.351934 3.580588 3.719917 3.281433 17 C 6.197211 3.606342 3.604975 2.741501 3.625599 18 C 2.533356 6.253991 9.921623 4.310040 5.664783 19 C 6.523025 2.333969 2.340042 4.850181 4.314246 20 C 7.352231 4.101376 2.349985 4.126823 4.584598 21 C 5.785260 3.395402 5.780959 4.212984 1.338872 22 C 1.710451 5.999441 10.107072 5.028953 5.791477 23 C 7.463815 3.583590 1.340207 4.976570 4.846958 24 C 3.971327 7.627620 11.065873 5.108712 6.664850 25 C 6.971839 4.993239 6.155752 4.057548 2.084035 26 C 4.692672 8.707777 12.367058 6.457935 7.756308 27 C 4.962437 8.056432 10.994804 4.855857 6.817795 28 C 6.063542 9.979577 13.460444 7.384516 8.805461 29 C 6.276620 9.414647 12.205761 6.026994 7.988054 30 C 6.747990 10.301313 13.391031 7.202748 8.912640 31 C 8.170748 11.689146 14.642781 8.430986 10.166456 32 H 2.789446 2.395383 6.061814 3.296250 4.033024 33 H 3.236459 3.872107 7.397508 2.524942 2.072469 34 H 3.184395 2.297209 6.430314 3.339445 2.055250 35 H 4.387128 4.976597 6.910172 2.510052 5.181261 36 H 4.821219 3.962819 5.426264 3.092928 5.112381 37 H 3.909972 4.671321 7.043501 3.831096 5.900389 38 H 5.131788 4.526214 6.301143 0.971611 2.522601 39 H 6.389864 4.479017 4.486544 2.328714 3.893880 40 H 6.941740 2.573450 2.603165 5.817568 4.981572 41 H 8.299271 5.180757 2.589141 4.748986 5.409530 42 H 5.647310 2.986776 5.849381 4.864172 2.123834 43 H 2.442951 6.802853 11.064252 6.057594 6.585588 44 H 7.925150 5.986422 6.563941 4.656085 3.121619 45 H 4.421741 8.674318 12.607665 6.937237 7.945891 46 H 4.891046 7.443524 10.073503 3.958079 6.201790 47 H 6.760816 10.830957 14.451113 8.411416 9.686671 48 H 7.097106 9.893904 12.319396 6.203518 8.335786 6 7 8 9 10 6 N 0.000000 7 N 5.204314 0.000000 8 N 7.028431 2.251418 0.000000 9 N 7.588938 10.919750 13.006822 0.000000 10 C 3.205867 2.955448 4.401707 10.340396 0.000000 11 C 2.479563 4.452717 5.824458 10.009045 1.553548 12 C 3.578127 2.420420 3.593865 10.427350 1.543485 13 C 4.635941 3.280637 4.146605 11.756490 1.526525 14 C 2.980075 5.377390 6.881127 10.011878 2.539470 15 C 1.295271 4.924695 6.455783 8.844791 2.526041 16 C 5.506040 4.072334 4.242774 12.874369 2.558273 17 C 5.433084 3.599142 4.518844 12.108290 2.540484 18 C 1.375704 6.065152 7.816866 6.844653 4.389563 19 C 6.827376 4.958228 4.702626 14.156829 3.846344 20 C 6.768068 4.565756 4.954511 13.452093 3.829759 21 C 6.083130 2.197382 1.321085 12.477158 3.520689 22 C 2.309407 6.452785 7.902736 7.751850 4.739416 23 C 7.345012 5.139440 5.020236 14.393047 4.310402 24 C 2.448267 6.837551 8.749856 5.378383 5.504808 25 C 6.509860 1.320306 1.352091 12.069594 4.057579 26 C 3.733469 7.979943 9.800013 4.820162 6.777432 27 C 2.821078 6.728912 8.823942 4.820236 5.586158 28 C 4.864351 8.875955 10.784567 3.502017 7.880305 29 C 4.202188 7.765784 9.902633 3.501494 6.878175 30 C 5.055496 8.783482 10.835342 2.586229 7.927943 31 C 6.447932 9.935530 12.012897 1.159565 9.247215 32 H 3.318600 4.917152 5.905170 10.904608 2.133072 33 H 3.018194 2.715539 4.196007 9.459641 2.150813 34 H 3.977475 3.295387 3.910891 11.029960 2.193867 35 H 2.727285 5.317528 7.084270 9.206979 2.809485 36 H 4.012795 5.452575 6.765823 10.959212 2.751117 37 H 3.218240 6.384131 7.830874 10.052133 3.485503 38 H 3.790414 2.023465 4.124065 9.711122 1.926844 39 H 5.189823 3.549025 4.893300 11.388516 2.707845 40 H 7.569798 5.761056 5.183493 15.008693 4.704682 41 H 7.497295 5.173478 5.594440 13.839547 4.699385 42 H 6.386395 3.221715 2.148651 13.034862 3.915694 43 H 3.348725 7.280722 8.625582 7.721834 5.746758 44 H 7.240048 2.096538 2.144326 12.316853 4.891127 45 H 4.092896 8.329715 9.985439 5.620535 7.053021 46 H 2.440273 6.028794 8.182669 5.636867 4.823737 47 H 5.827351 9.798887 11.639875 3.483987 8.849460 48 H 4.829278 7.953338 10.155012 3.483085 7.218000 11 12 13 14 15 11 C 0.000000 12 C 2.538239 0.000000 13 C 2.516385 2.524626 0.000000 14 C 1.526109 3.890838 3.054449 0.000000 15 C 1.500218 2.876023 3.848400 2.482329 0.000000 16 C 3.167594 3.065090 1.390113 3.840500 4.485103 17 C 3.537971 3.649631 1.392204 3.572221 4.870924 18 C 3.659831 4.400667 5.860999 4.258537 2.213750 19 C 4.438074 4.369009 2.443119 4.851507 5.817335 20 C 4.712345 4.804590 2.431820 4.632513 6.126103 21 C 4.792905 2.523103 3.432083 5.994349 5.376268 22 C 3.902309 4.473748 6.137733 4.769770 2.429454 23 C 5.050422 5.066735 2.783895 5.156419 6.497597 24 C 4.919426 5.543210 6.993001 5.289131 3.573916 25 C 5.581849 3.464020 3.997584 6.491695 6.157026 26 C 6.147012 6.651171 8.279008 6.575369 4.715386 27 C 5.193542 5.841213 7.010821 5.299363 4.109173 28 C 7.333630 7.793753 9.379684 7.634946 5.959470 29 C 6.551684 7.112664 8.276730 6.562725 5.490716 30 C 7.511416 7.999547 9.382918 7.633262 6.287457 31 C 8.883031 9.328295 10.680168 8.931307 7.695848 32 H 1.090438 2.802440 2.632562 2.152639 2.109129 33 H 2.847182 1.088492 3.444238 4.169474 2.625340 34 H 2.715280 1.085420 2.893409 4.193399 3.014419 35 H 2.153263 4.160974 3.517052 1.086993 2.720469 36 H 2.163854 4.222466 2.679321 1.088657 3.432433 37 H 2.157677 4.687461 3.994916 1.088435 2.727157 38 H 3.217972 2.428322 2.676021 3.755994 3.736929 39 H 3.717129 3.897679 2.125088 3.558991 4.884497 40 H 5.155449 5.039819 3.415743 5.642876 6.467564 41 H 5.587224 5.717631 3.414081 5.322656 6.974268 42 H 4.944151 2.858934 3.758508 6.230263 5.515943 43 H 4.933943 5.328936 7.130871 5.815201 3.485468 44 H 6.436084 4.443672 4.779005 7.212220 7.011224 45 H 6.332696 6.791912 8.540253 6.898939 4.841930 46 H 4.540055 5.274294 6.174081 4.520027 3.702313 47 H 8.270807 8.678237 10.357506 8.615165 6.852823 48 H 7.012111 7.570173 8.530214 6.874366 6.119842 16 17 18 19 20 16 C 0.000000 17 C 2.366323 0.000000 18 C 6.619841 6.742642 0.000000 19 C 1.380304 2.780214 7.974010 0.000000 20 C 2.749596 1.388187 8.080608 2.420980 0.000000 21 C 3.408918 4.183711 6.836534 4.136718 4.805587 22 C 6.633423 7.218420 1.368552 7.987453 8.492568 23 C 2.357892 2.379720 8.595399 1.383341 1.382047 24 C 7.888140 7.713290 1.466498 9.231293 9.081750 25 C 4.523151 4.136294 7.347825 5.116538 4.766326 26 C 9.094081 9.064190 2.502729 10.454340 10.431343 27 C 8.086491 7.492583 2.474351 9.374184 8.857631 28 C 10.285110 10.052284 3.768325 11.635378 11.429392 29 C 9.402218 8.654997 3.750375 10.671163 10.006806 30 C 10.427817 9.873672 4.258456 11.738479 11.241507 31 C 11.770125 11.087626 5.685100 13.064679 12.443210 32 H 2.764245 3.830636 4.305598 3.982313 4.797237 33 H 4.117951 4.453870 3.631185 5.440231 5.704482 34 H 2.948330 4.201225 4.651122 4.234913 5.203477 35 H 4.558745 3.781006 4.044277 5.573715 4.939380 36 H 3.382962 2.936047 5.317792 4.157735 3.786336 37 H 4.562270 4.568016 4.299810 5.515780 5.516921 38 H 3.948224 2.841454 4.895802 4.993240 4.149750 39 H 3.343317 1.079621 6.515682 3.859792 2.142498 40 H 2.146475 3.859060 8.639411 1.078897 3.402896 41 H 3.829087 2.159461 8.836251 3.391557 1.079606 42 H 3.351970 4.697141 7.065589 4.016784 5.212556 43 H 7.545707 8.249848 2.210203 8.891573 9.512538 44 H 5.390437 4.648929 8.085885 5.854902 5.160325 45 H 9.213599 9.453276 2.732627 10.580470 10.798242 46 H 7.328482 6.540269 2.660008 8.568157 7.890522 47 H 11.211877 11.076972 4.640800 12.572690 12.454199 48 H 9.741696 8.739318 4.615087 10.952412 10.053170 21 22 23 24 25 21 C 0.000000 22 C 6.794206 0.000000 23 C 4.761601 8.802105 0.000000 24 C 7.895204 2.531801 9.737236 0.000000 25 C 2.087251 7.657423 5.200596 8.121675 0.000000 26 C 8.924822 3.018646 11.035463 1.399040 9.225940 27 C 8.123185 3.764065 9.686426 1.398825 8.010877 28 C 10.004913 4.397975 12.130704 2.417361 10.103404 29 C 9.294442 4.942980 10.912126 2.418181 9.002863 30 C 10.176441 5.201770 12.079151 2.792154 10.005344 31 C 11.430494 6.604957 13.343353 4.218818 11.117096 32 H 4.767065 4.222194 4.830367 5.677574 5.908236 33 H 3.238146 3.780937 6.088645 4.661054 3.880302 34 H 2.642060 4.406491 5.188204 5.936680 4.126620 35 H 6.315838 4.846365 5.701433 4.825164 6.494076 36 H 5.972723 5.788738 4.297348 6.343416 6.425112 37 H 6.863713 4.692651 5.910649 5.328787 7.510126 38 H 3.744858 5.590844 5.038792 5.598589 3.221924 39 H 4.670216 7.181835 3.362935 7.316005 4.215415 40 H 4.587481 8.505411 2.156411 9.960325 5.813749 41 H 5.637314 9.353768 2.137025 9.738414 5.274946 42 H 1.077118 6.822035 4.896906 8.237239 3.143664 43 H 7.508994 1.076321 9.769515 2.937701 8.439879 44 H 3.128148 8.504726 5.724951 8.731772 1.077069 45 H 9.025870 2.720809 11.281536 2.156374 9.546146 46 H 7.532987 4.025678 8.782750 2.139519 7.315894 47 H 10.844190 5.056335 13.118445 3.396909 11.001468 48 H 9.657786 5.881150 11.060415 3.398084 9.151004 26 27 28 29 30 26 C 0.000000 27 C 2.409376 0.000000 28 C 1.381114 2.782371 0.000000 29 C 2.783173 1.381946 2.421871 0.000000 30 C 2.404903 2.404192 1.399073 1.397816 0.000000 31 C 3.708736 3.708810 2.447004 2.446618 1.426664 32 H 6.797856 6.119113 8.059103 7.493266 8.367127 33 H 5.714450 4.999109 6.820746 6.231849 7.047967 34 H 6.934692 6.444055 8.169864 7.756780 8.536913 35 H 6.171673 4.581994 7.098135 5.762502 6.926658 36 H 7.648023 6.274152 8.689736 7.502920 8.629977 37 H 6.506413 5.470395 7.581971 6.709635 7.674057 38 H 6.901507 5.289940 7.765129 6.368942 7.536507 39 H 8.695557 6.917398 9.575819 7.987774 9.264869 40 H 11.126555 10.208875 12.356032 11.533138 12.546647 41 H 11.113218 9.381488 12.036460 10.450766 11.738920 42 H 9.200957 8.620854 10.360142 9.847177 10.658379 43 H 2.909857 4.306213 4.242061 5.303967 5.280731 44 H 9.839548 8.480464 10.615703 9.364380 10.400921 45 H 1.080646 3.394110 2.125668 3.863751 3.379041 46 H 3.383303 1.079605 3.861885 2.141016 3.387079 47 H 2.140175 3.862596 1.080238 3.400002 2.152214 48 H 3.863550 2.141656 3.400148 1.080390 2.150896 31 32 33 34 35 31 C 0.000000 32 H 9.763812 0.000000 33 H 8.365430 3.319252 0.000000 34 H 9.906249 2.561178 1.772562 0.000000 35 H 8.162245 3.051416 4.246000 4.686002 0.000000 36 H 9.899290 2.502296 4.720289 4.512748 1.770760 37 H 8.971842 2.478306 4.894866 4.821321 1.768284 38 H 8.708413 4.021956 2.545773 3.482393 3.453942 39 H 10.410671 4.277666 4.488283 4.652067 3.446201 40 H 13.899309 4.518292 6.118511 4.702065 6.457301 41 H 12.876045 5.765976 6.552127 6.204985 5.485183 42 H 11.958538 4.685487 3.630014 2.540247 6.707772 43 H 6.613589 5.155965 4.594964 5.165740 5.904862 44 H 11.425217 6.842493 4.767562 5.174606 7.102882 45 H 4.570562 6.832079 5.881404 6.911116 6.653387 46 H 4.584631 5.547735 4.547911 5.977785 3.700736 47 H 2.667749 8.936162 7.688265 8.987914 8.122948 48 H 2.667188 8.016564 6.743420 8.313343 5.962768 36 37 38 39 40 36 H 0.000000 37 H 1.767637 0.000000 38 H 3.935317 4.792510 0.000000 39 H 3.060242 4.607148 2.380299 0.000000 40 H 4.979691 6.184768 5.964964 4.938610 0.000000 41 H 4.435815 6.200773 4.704516 2.493393 4.286133 42 H 6.207105 6.988724 4.557318 5.339624 4.232159 43 H 6.830950 5.666677 6.565042 8.232991 9.343863 44 H 7.102397 8.264651 3.738725 4.571134 6.580755 45 H 7.978931 6.750133 7.397595 9.196230 11.165608 46 H 5.422383 4.826135 4.421198 5.910549 9.452920 47 H 9.682313 8.507938 8.777807 10.626480 13.256720 48 H 7.726913 7.092993 6.486058 7.968269 11.870201 41 42 43 44 45 41 H 0.000000 42 H 6.130445 0.000000 43 H 10.392544 7.467503 0.000000 44 H 5.468736 4.156415 9.290792 0.000000 45 H 11.553275 9.182178 2.248624 10.237335 0.000000 46 H 8.367649 8.091409 4.774025 7.757349 4.281967 47 H 13.083028 11.154150 4.690608 11.521973 2.448828 48 H 10.391165 10.296682 6.321714 9.403092 4.944106 46 47 48 46 H 0.000000 47 H 4.942120 0.000000 48 H 2.473993 4.291490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899944 0.0620739 0.0603286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5647839637 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.5249647500 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.chk" B after Tr= -0.000446 0.000590 0.001008 Rot= 1.000000 -0.000210 0.000004 -0.000008 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40605123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2919. Iteration 1 A*A^-1 deviation from orthogonality is 3.59D-15 for 3320 2798. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3648 236. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946103 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000042235 -0.000001304 0.000000903 2 9 0.000052442 -0.000019069 -0.000039102 3 9 -0.000058436 -0.000009470 -0.000021152 4 8 0.000021439 0.000032965 0.000004791 5 7 -0.000051135 0.000042689 0.000017375 6 7 0.000001531 0.000068247 -0.000062760 7 7 -0.000024197 -0.000033816 0.000004391 8 7 -0.000065316 0.000064973 0.000004860 9 7 0.000043276 0.000023300 -0.000007577 10 6 -0.000047764 -0.000023094 0.000030865 11 6 -0.000001548 -0.000012812 -0.000014185 12 6 0.000016249 -0.000038025 -0.000015031 13 6 0.000031192 0.000000748 0.000029896 14 6 0.000005227 0.000030641 0.000048511 15 6 -0.000019905 -0.000053697 0.000010711 16 6 0.000042544 0.000015223 -0.000009944 17 6 0.000002230 -0.000004068 0.000002252 18 6 0.000060278 0.000020314 -0.000001162 19 6 -0.000073443 -0.000011404 -0.000045596 20 6 -0.000001943 0.000018830 -0.000020165 21 6 0.000047651 -0.000063461 -0.000017219 22 6 -0.000041689 -0.000029368 -0.000016611 23 6 0.000082568 -0.000002297 0.000087095 24 6 -0.000064820 0.000004790 -0.000037594 25 6 0.000051850 -0.000001915 -0.000007267 26 6 -0.000026362 0.000005447 0.000019834 27 6 0.000000340 -0.000052554 0.000101043 28 6 0.000056139 0.000015124 -0.000037171 29 6 0.000024296 0.000026065 -0.000059178 30 6 0.000002165 -0.000001312 0.000054855 31 6 -0.000049892 -0.000021883 -0.000006225 32 1 -0.000010527 0.000029355 0.000000237 33 1 -0.000000874 -0.000012412 -0.000010417 34 1 -0.000013300 0.000004560 0.000050413 35 1 -0.000001031 -0.000006538 -0.000008800 36 1 -0.000012922 0.000002843 -0.000012718 37 1 0.000002066 -0.000005031 0.000002722 38 1 0.000008832 0.000007368 -0.000004970 39 1 -0.000016342 -0.000006008 -0.000013874 40 1 0.000009974 -0.000001713 0.000001521 41 1 0.000010955 -0.000000620 0.000004211 42 1 0.000006549 -0.000002931 -0.000000179 43 1 -0.000018076 -0.000018470 0.000001929 44 1 -0.000007424 0.000002611 0.000010256 45 1 0.000010383 0.000013863 -0.000015004 46 1 -0.000006995 0.000005936 -0.000016820 47 1 -0.000013351 -0.000000409 -0.000004823 48 1 -0.000005119 -0.000002213 0.000016873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101043 RMS 0.000030825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115503 RMS 0.000022832 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= -1.38D-06 DEPred=-1.28D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-02 DXNew= 8.4853D-01 7.2679D-02 Trust test= 1.08D+00 RLast= 2.42D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00159 0.00400 0.00464 0.00600 0.00817 Eigenvalues --- 0.00973 0.01082 0.01328 0.01545 0.01710 Eigenvalues --- 0.01735 0.01763 0.01790 0.01852 0.02030 Eigenvalues --- 0.02114 0.02121 0.02181 0.02185 0.02202 Eigenvalues --- 0.02223 0.02226 0.02231 0.02237 0.02255 Eigenvalues --- 0.02260 0.02284 0.02292 0.02314 0.02320 Eigenvalues --- 0.02333 0.02376 0.02456 0.02527 0.02573 Eigenvalues --- 0.02624 0.03161 0.03985 0.04741 0.04857 Eigenvalues --- 0.05509 0.05668 0.05699 0.05750 0.05914 Eigenvalues --- 0.06709 0.06956 0.08011 0.09277 0.12862 Eigenvalues --- 0.15467 0.15647 0.15971 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16003 Eigenvalues --- 0.16005 0.16012 0.16063 0.16471 0.16829 Eigenvalues --- 0.17769 0.18343 0.18931 0.22025 0.22366 Eigenvalues --- 0.22416 0.22871 0.23147 0.23582 0.23948 Eigenvalues --- 0.24154 0.24529 0.24819 0.24933 0.24989 Eigenvalues --- 0.24999 0.25072 0.25366 0.25487 0.26477 Eigenvalues --- 0.27359 0.28178 0.29151 0.29662 0.30550 Eigenvalues --- 0.31484 0.32598 0.33519 0.33884 0.34893 Eigenvalues --- 0.34960 0.34979 0.35100 0.35255 0.35817 Eigenvalues --- 0.35859 0.35934 0.35942 0.36020 0.36060 Eigenvalues --- 0.36143 0.36223 0.36337 0.36462 0.36488 Eigenvalues --- 0.36804 0.40598 0.41343 0.42151 0.42912 Eigenvalues --- 0.43477 0.44189 0.45981 0.46058 0.46874 Eigenvalues --- 0.47132 0.47348 0.47940 0.48047 0.48303 Eigenvalues --- 0.48618 0.49002 0.49507 0.51468 0.52612 Eigenvalues --- 0.53268 0.53723 0.55763 0.57855 0.60822 Eigenvalues --- 0.64923 0.66178 1.28397 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.15640376D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18478 0.36728 0.04082 -0.74031 -0.07790 RFO-DIIS coefs: 0.19617 -0.03127 0.02023 0.01656 0.02363 Iteration 1 RMS(Cart)= 0.00513604 RMS(Int)= 0.00000823 Iteration 2 RMS(Cart)= 0.00001397 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29421 -0.00001 0.00061 -0.00032 0.00029 3.29450 R2 3.23228 -0.00005 0.00004 -0.00011 -0.00008 3.23221 R3 2.55478 -0.00002 0.00012 -0.00008 0.00004 2.55483 R4 2.53262 0.00006 -0.00027 0.00020 -0.00008 2.53255 R5 2.65787 0.00003 -0.00031 0.00023 -0.00008 2.65779 R6 1.83608 0.00000 -0.00009 0.00009 -0.00000 1.83608 R7 2.55159 -0.00002 -0.00023 0.00013 -0.00010 2.55150 R8 2.73081 0.00004 -0.00041 0.00039 -0.00003 2.73078 R9 2.53010 -0.00003 0.00026 -0.00021 0.00005 2.53015 R10 2.44771 0.00005 -0.00018 0.00012 -0.00006 2.44765 R11 2.59970 0.00003 0.00016 -0.00006 0.00009 2.59980 R12 2.49502 -0.00001 0.00001 -0.00000 0.00001 2.49503 R13 2.49649 0.00007 -0.00023 0.00022 -0.00001 2.49648 R14 2.55508 0.00003 0.00012 -0.00008 0.00004 2.55512 R15 2.19126 0.00005 0.00005 -0.00002 0.00003 2.19129 R16 2.93578 -0.00003 0.00039 -0.00024 0.00015 2.93593 R17 2.91676 -0.00001 -0.00024 0.00016 -0.00008 2.91668 R18 2.88471 -0.00007 0.00042 -0.00045 -0.00004 2.88468 R19 2.88393 -0.00004 0.00014 -0.00019 -0.00005 2.88388 R20 2.83500 -0.00003 0.00001 -0.00005 -0.00005 2.83496 R21 2.06063 -0.00000 -0.00001 -0.00002 -0.00003 2.06060 R22 2.05695 -0.00000 0.00000 -0.00001 -0.00001 2.05694 R23 2.05115 0.00004 -0.00016 0.00018 0.00002 2.05117 R24 2.62693 -0.00008 -0.00010 -0.00003 -0.00012 2.62681 R25 2.63088 0.00001 0.00034 -0.00024 0.00010 2.63099 R26 2.05412 0.00000 0.00004 -0.00004 0.00001 2.05412 R27 2.05726 0.00002 -0.00016 0.00012 -0.00004 2.05723 R28 2.05684 0.00001 -0.00007 0.00006 -0.00000 2.05684 R29 2.60840 0.00003 -0.00014 0.00013 -0.00001 2.60838 R30 2.62329 -0.00000 -0.00012 0.00006 -0.00006 2.62323 R31 2.04019 -0.00000 -0.00006 0.00005 -0.00001 2.04018 R32 2.58619 0.00001 -0.00009 0.00006 -0.00003 2.58616 R33 2.77128 -0.00004 0.00015 -0.00016 -0.00000 2.77128 R34 2.61414 -0.00005 0.00018 -0.00017 0.00001 2.61415 R35 2.03882 -0.00001 0.00006 -0.00005 0.00001 2.03883 R36 2.61169 0.00003 0.00012 -0.00004 0.00008 2.61177 R37 2.04016 -0.00001 0.00008 -0.00007 0.00001 2.04017 R38 2.03546 -0.00001 -0.00006 0.00004 -0.00002 2.03544 R39 2.03395 -0.00001 0.00006 -0.00006 -0.00001 2.03395 R40 2.64380 0.00002 0.00009 -0.00003 0.00005 2.64385 R41 2.64340 -0.00006 0.00041 -0.00039 0.00002 2.64342 R42 2.03536 -0.00000 -0.00005 0.00004 -0.00001 2.03535 R43 2.60993 0.00004 -0.00012 0.00013 0.00001 2.60994 R44 2.04212 -0.00002 -0.00004 0.00000 -0.00004 2.04208 R45 2.61150 0.00003 -0.00021 0.00019 -0.00001 2.61149 R46 2.04016 0.00001 -0.00016 0.00013 -0.00003 2.04013 R47 2.64386 -0.00003 0.00025 -0.00024 0.00001 2.64388 R48 2.04135 -0.00001 0.00002 -0.00004 -0.00002 2.04134 R49 2.64149 0.00001 0.00008 -0.00006 0.00002 2.64151 R50 2.04164 -0.00002 0.00007 -0.00008 -0.00001 2.04163 R51 2.69601 -0.00000 -0.00022 0.00016 -0.00006 2.69594 A1 1.56036 -0.00000 -0.00014 0.00005 -0.00009 1.56027 A2 1.86422 0.00002 -0.00066 0.00070 0.00004 1.86426 A3 2.09315 -0.00004 -0.00028 0.00025 -0.00003 2.09312 A4 1.91285 0.00000 0.00023 -0.00028 -0.00005 1.91280 A5 2.26822 0.00004 0.00020 -0.00001 0.00019 2.26841 A6 1.95337 -0.00004 0.00011 -0.00009 0.00002 1.95338 A7 1.79043 0.00002 -0.00039 0.00044 0.00004 1.79048 A8 1.79183 -0.00004 -0.00029 0.00022 -0.00007 1.79175 A9 1.87207 0.00001 -0.00008 0.00004 -0.00004 1.87203 A10 1.89703 -0.00003 -0.00021 0.00033 0.00012 1.89716 A11 1.92918 0.00003 0.00053 -0.00024 0.00028 1.92946 A12 1.92132 0.00004 -0.00012 0.00021 0.00010 1.92141 A13 1.91228 -0.00005 -0.00020 -0.00002 -0.00022 1.91207 A14 1.93104 -0.00000 0.00008 -0.00031 -0.00023 1.93081 A15 1.93892 0.00001 0.00001 -0.00001 0.00001 1.93892 A16 1.94797 0.00002 -0.00028 0.00026 -0.00002 1.94794 A17 1.85421 -0.00002 -0.00024 0.00010 -0.00014 1.85407 A18 1.92363 -0.00002 -0.00019 0.00007 -0.00012 1.92351 A19 1.91266 0.00000 0.00023 -0.00015 0.00008 1.91274 A20 1.88421 0.00001 0.00050 -0.00030 0.00021 1.88442 A21 1.92849 -0.00005 -0.00046 0.00036 -0.00010 1.92839 A22 1.90168 0.00002 -0.00008 0.00009 0.00001 1.90169 A23 1.88102 0.00000 0.00029 -0.00026 0.00004 1.88106 A24 1.89138 -0.00001 0.00041 -0.00031 0.00010 1.89148 A25 1.95393 0.00004 -0.00008 0.00010 0.00002 1.95395 A26 1.90677 -0.00001 -0.00009 0.00002 -0.00007 1.90670 A27 2.13851 -0.00012 0.00010 -0.00024 -0.00014 2.13837 A28 2.11086 0.00010 0.00003 0.00011 0.00015 2.11101 A29 2.03382 0.00001 -0.00014 0.00013 -0.00001 2.03381 A30 1.91706 0.00002 0.00016 -0.00007 0.00008 1.91714 A31 1.93000 -0.00000 -0.00004 0.00002 -0.00003 1.92998 A32 1.92167 -0.00001 -0.00013 0.00006 -0.00007 1.92160 A33 1.90166 -0.00001 0.00009 -0.00005 0.00004 1.90171 A34 1.89804 -0.00000 -0.00005 0.00001 -0.00005 1.89799 A35 1.89489 0.00000 -0.00003 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1.92584 0.00001 0.00002 0.00005 0.00007 1.92591 A55 2.14140 -0.00001 -0.00023 0.00007 -0.00015 2.14125 A56 2.21592 -0.00000 0.00021 -0.00012 0.00009 2.21601 A57 1.92398 0.00003 0.00017 -0.00003 0.00014 1.92411 A58 2.10790 -0.00003 -0.00009 -0.00009 -0.00018 2.10773 A59 2.25131 0.00001 -0.00008 0.00011 0.00004 2.25134 A60 2.06721 0.00000 0.00006 -0.00003 0.00003 2.06724 A61 2.08321 -0.00001 0.00009 -0.00007 0.00002 2.08322 A62 2.13276 0.00001 -0.00014 0.00010 -0.00005 2.13272 A63 2.12393 0.00002 -0.00032 0.00031 -0.00000 2.12392 A64 2.08421 -0.00000 0.00022 -0.00016 0.00006 2.08427 A65 2.07505 -0.00002 0.00010 -0.00015 -0.00005 2.07499 A66 2.00362 0.00000 0.00043 -0.00042 0.00001 2.00363 A67 2.12311 0.00001 -0.00030 0.00030 0.00000 2.12311 A68 2.15645 -0.00001 -0.00013 0.00012 -0.00001 2.15644 A69 2.10838 0.00001 -0.00007 0.00010 0.00003 2.10841 A70 2.09936 0.00001 0.00014 -0.00005 0.00009 2.09944 A71 2.07543 -0.00002 -0.00006 -0.00005 -0.00011 2.07531 A72 2.10880 0.00002 -0.00001 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-2.89086 D6 -0.81377 0.00001 -0.00028 0.00020 -0.00008 -0.81385 D7 1.30869 0.00001 0.00001 -0.00013 -0.00011 1.30857 D8 3.02628 0.00002 0.00122 -0.00036 0.00087 3.02715 D9 0.01426 0.00001 0.00016 -0.00004 0.00012 0.01438 D10 -1.01127 0.00002 -0.00035 0.00047 0.00013 -1.01115 D11 1.06486 -0.00001 -0.00017 0.00037 0.00020 1.06506 D12 3.13197 -0.00001 -0.00016 0.00030 0.00014 3.13212 D13 1.97084 0.00002 0.00095 0.00008 0.00102 1.97186 D14 -2.23622 -0.00001 0.00112 -0.00003 0.00110 -2.23512 D15 -0.16911 -0.00001 0.00114 -0.00010 0.00104 -0.16806 D16 -0.02065 -0.00001 -0.00006 -0.00007 -0.00013 -0.02078 D17 3.12724 -0.00000 -0.00028 0.00019 -0.00009 3.12715 D18 -3.01563 -0.00001 -0.00122 0.00026 -0.00095 -3.01658 D19 0.13227 0.00000 -0.00144 0.00052 -0.00092 0.13135 D20 -0.00459 0.00001 0.00030 -0.00036 -0.00006 -0.00466 D21 3.13176 0.00000 0.00063 -0.00064 -0.00001 3.13175 D22 0.00048 -0.00001 -0.00035 0.00029 -0.00006 0.00042 D23 -3.13744 -0.00001 -0.00037 -0.00008 -0.00046 -3.13789 D24 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-2.89789 D42 -2.94915 0.00001 0.00010 0.00021 0.00031 -2.94884 D43 1.25166 0.00002 0.00022 0.00007 0.00029 1.25195 D44 -0.85242 0.00001 0.00011 0.00019 0.00030 -0.85213 D45 -0.83297 -0.00003 -0.00018 0.00012 -0.00005 -0.83302 D46 -2.91534 -0.00002 -0.00005 -0.00001 -0.00007 -2.91541 D47 1.26376 -0.00003 -0.00017 0.00011 -0.00006 1.26370 D48 -3.03863 -0.00002 -0.00045 -0.00002 -0.00048 -3.03911 D49 0.10254 -0.00000 0.00001 -0.00029 -0.00028 0.10226 D50 1.18514 -0.00002 -0.00054 0.00008 -0.00047 1.18467 D51 -1.95688 -0.00001 -0.00008 -0.00019 -0.00027 -1.95714 D52 -0.93638 -0.00003 -0.00032 0.00003 -0.00029 -0.93667 D53 2.20479 -0.00002 0.00015 -0.00024 -0.00009 2.20470 D54 1.12587 0.00001 0.00011 -0.00017 -0.00006 1.12581 D55 -0.97359 0.00001 -0.00008 -0.00007 -0.00015 -0.97374 D56 -3.06760 0.00001 0.00006 -0.00017 -0.00010 -3.06771 D57 -1.04255 -0.00000 0.00060 -0.00055 0.00005 -1.04250 D58 3.14117 -0.00000 0.00041 -0.00045 -0.00004 3.14113 D59 1.04717 -0.00000 0.00055 -0.00055 0.00000 1.04717 D60 -3.11373 -0.00001 -0.00004 -0.00014 -0.00018 -3.11391 D61 1.06999 -0.00001 -0.00023 -0.00004 -0.00027 1.06972 D62 -1.02401 -0.00000 -0.00009 -0.00013 -0.00022 -1.02424 D63 1.84476 0.00000 -0.00229 0.00040 -0.00188 1.84288 D64 -1.29122 0.00001 -0.00264 0.00070 -0.00194 -1.29316 D65 -2.27523 0.00001 -0.00261 0.00063 -0.00198 -2.27721 D66 0.87197 0.00002 -0.00296 0.00093 -0.00203 0.86994 D67 -0.18672 0.00001 -0.00214 0.00031 -0.00182 -0.18855 D68 2.96048 0.00001 -0.00249 0.00061 -0.00188 2.95860 D69 0.00573 -0.00002 0.00037 -0.00031 0.00006 0.00579 D70 3.13859 0.00000 0.00025 -0.00009 0.00016 3.13875 D71 -3.13546 -0.00003 -0.00008 -0.00005 -0.00013 -3.13559 D72 -0.00260 -0.00001 -0.00020 0.00017 -0.00003 -0.00263 D73 -3.14051 0.00000 -0.00044 0.00032 -0.00013 -3.14064 D74 0.00742 -0.00000 -0.00073 0.00059 -0.00014 0.00728 D75 0.00068 0.00001 -0.00000 0.00006 0.00006 0.00074 D76 -3.13457 0.00001 -0.00029 0.00034 0.00005 -3.13452 D77 3.13563 0.00002 0.00015 -0.00005 0.00010 3.13573 D78 -0.00313 0.00001 0.00006 0.00001 0.00007 -0.00306 D79 0.00264 -0.00000 0.00027 -0.00027 0.00000 0.00265 D80 -3.13612 -0.00000 0.00018 -0.00021 -0.00003 -3.13614 D81 0.00102 -0.00001 0.00012 -0.00019 -0.00006 0.00095 D82 -3.14071 -0.00000 -0.00001 0.00006 0.00005 -3.14065 D83 3.13615 -0.00001 0.00042 -0.00047 -0.00005 3.13609 D84 -0.00558 0.00000 0.00028 -0.00022 0.00006 -0.00551 D85 0.00383 0.00000 0.00024 -0.00008 0.00016 0.00399 D86 -3.13657 -0.00001 -0.00077 -0.00001 -0.00078 -3.13735 D87 3.14142 0.00001 0.00026 0.00032 0.00059 -3.14118 D88 0.00102 -0.00000 -0.00074 0.00040 -0.00035 0.00067 D89 -3.04610 -0.00003 -0.00528 -0.00027 -0.00555 -3.05165 D90 0.09550 -0.00003 -0.00510 -0.00062 -0.00572 0.08977 D91 0.09965 -0.00003 -0.00530 -0.00069 -0.00599 0.09366 D92 -3.04194 -0.00004 -0.00513 -0.00104 -0.00617 -3.04811 D93 -3.14127 -0.00000 -0.00008 0.00002 -0.00006 -3.14133 D94 -0.00077 0.00000 -0.00014 0.00013 -0.00001 -0.00077 D95 -0.00253 0.00000 0.00002 -0.00004 -0.00003 -0.00255 D96 3.13797 0.00001 -0.00005 0.00007 0.00002 3.13800 D97 3.13951 0.00001 -0.00011 0.00020 0.00009 3.13960 D98 -0.00098 -0.00000 -0.00005 0.00009 0.00004 -0.00094 D99 -0.00195 -0.00000 0.00002 -0.00005 -0.00003 -0.00198 D100 3.14074 -0.00001 0.00008 -0.00016 -0.00008 3.14066 D101 -3.13813 -0.00001 -0.00003 -0.00032 -0.00036 -3.13849 D102 0.01040 -0.00001 -0.00050 -0.00023 -0.00073 0.00967 D103 0.00346 -0.00000 -0.00021 0.00003 -0.00019 0.00327 D104 -3.13120 -0.00000 -0.00068 0.00012 -0.00055 -3.13175 D105 3.13921 0.00001 0.00004 0.00028 0.00032 3.13953 D106 -0.00059 0.00001 0.00006 0.00020 0.00026 -0.00033 D107 -0.00238 0.00000 0.00022 -0.00006 0.00015 -0.00223 D108 3.14101 -0.00000 0.00023 -0.00014 0.00009 3.14110 D109 -0.00230 0.00000 0.00008 0.00001 0.00009 -0.00221 D110 -3.14020 0.00000 -0.00011 0.00004 -0.00006 -3.14027 D111 3.13245 0.00000 0.00054 -0.00009 0.00045 3.13290 D112 -0.00545 0.00000 0.00035 -0.00005 0.00030 -0.00515 D113 0.00016 0.00000 -0.00009 0.00007 -0.00002 0.00014 D114 -3.14046 -0.00000 -0.00014 -0.00002 -0.00015 -3.14062 D115 3.13993 0.00000 -0.00010 0.00015 0.00004 3.13997 D116 -0.00069 0.00000 -0.00015 0.00006 -0.00009 -0.00078 D117 0.00002 0.00000 0.00005 -0.00001 0.00004 0.00007 D118 -3.13983 0.00000 -0.00003 0.00005 0.00002 -3.13981 D119 3.13794 0.00000 0.00024 -0.00004 0.00020 3.13814 D120 -0.00191 0.00000 0.00015 0.00002 0.00017 -0.00174 D121 0.00104 -0.00000 -0.00005 -0.00003 -0.00008 0.00097 D122 3.14090 -0.00000 0.00003 -0.00009 -0.00005 3.14084 D123 -3.14152 0.00000 0.00000 0.00005 0.00005 -3.14147 D124 -0.00167 0.00000 0.00008 -0.00000 0.00008 -0.00159 Item Value Threshold Converged? Maximum Force 0.000116 0.000002 NO RMS Force 0.000023 0.000001 NO Maximum Displacement 0.032962 0.000006 NO RMS Displacement 0.005136 0.000004 NO Predicted change in Energy=-7.706703D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747511 -1.555480 2.604761 2 9 0 -3.560163 -0.951184 1.730256 3 9 0 -6.920458 -0.960841 -1.517867 4 8 0 -0.781014 0.322451 -1.208100 5 7 0 -2.193028 1.986664 0.814289 6 7 0 1.565704 -1.042224 0.236404 7 7 0 -1.984996 2.728848 -0.294272 8 7 0 -3.809636 3.454463 0.807176 9 7 0 8.664862 0.759820 -1.750556 10 6 0 -1.503529 -0.181107 -0.111524 11 6 0 -0.862534 -1.541929 0.277127 12 6 0 -1.382670 0.815813 1.060548 13 6 0 -2.967630 -0.394711 -0.487027 14 6 0 -0.773367 -2.471625 -0.929790 15 6 0 0.493846 -1.358388 0.891235 16 6 0 -3.930053 -0.771993 0.442290 17 6 0 -3.404174 -0.216845 -1.797055 18 6 0 2.659141 -0.931204 1.063911 19 6 0 -5.260391 -0.968787 0.131335 20 6 0 -4.730239 -0.404058 -2.162399 21 6 0 -3.289429 2.422488 1.447230 22 6 0 2.400106 -1.172722 2.385829 23 6 0 -5.634959 -0.777210 -1.186485 24 6 0 3.956290 -0.573307 0.480879 25 6 0 -2.979576 3.596107 -0.250720 26 6 0 5.125466 -0.548073 1.248849 27 6 0 4.032831 -0.248047 -0.877462 28 6 0 6.336996 -0.204741 0.681565 29 6 0 5.239602 0.095855 -1.456420 30 6 0 6.400293 0.119843 -0.677870 31 6 0 7.649701 0.473043 -1.269058 32 1 0 -1.516111 -1.982553 1.030591 33 1 0 -0.340779 1.118701 1.147307 34 1 0 -1.707765 0.379334 1.999675 35 1 0 -0.100566 -2.049451 -1.671860 36 1 0 -1.754919 -2.609434 -1.380010 37 1 0 -0.392067 -3.444506 -0.625163 38 1 0 -1.026314 1.258029 -1.300568 39 1 0 -2.675226 0.069791 -2.540054 40 1 0 -5.972862 -1.256947 0.888554 41 1 0 -5.061557 -0.265165 -3.180484 42 1 0 -3.657063 1.969552 2.352687 43 1 0 3.074961 -1.146952 3.223902 44 1 0 -3.101539 4.354446 -1.005777 45 1 0 5.093913 -0.804147 2.298219 46 1 0 3.129911 -0.268394 -1.468927 47 1 0 7.235046 -0.189031 1.281696 48 1 0 5.290032 0.346626 -2.506085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436889 0.000000 3 F 8.726248 4.673540 0.000000 4 O 4.516738 4.240254 6.279774 0.000000 5 N 4.939569 3.367344 6.039481 2.975474 0.000000 6 N 2.557730 5.339887 8.665970 3.075064 4.861705 7 N 5.850338 4.485811 6.282497 2.841725 1.350193 8 N 7.007027 4.508219 5.880302 4.800353 2.183554 9 N 9.328121 12.825554 15.681741 9.471543 11.223963 10 C 3.786065 2.866168 5.650567 1.406441 2.455967 11 C 2.830248 3.120540 6.344928 2.385049 3.809164 12 C 3.541933 2.883099 6.361746 2.398366 1.445067 13 C 4.970796 2.361589 4.124073 2.411546 2.822124 14 C 3.955432 4.141717 6.357282 2.807913 4.993355 15 C 1.743377 4.159899 7.806005 2.976189 4.291222 16 C 5.212460 1.351956 3.580559 3.719952 3.281132 17 C 6.197130 3.606316 3.604958 2.742021 3.625114 18 C 2.533431 6.254931 9.921450 4.309101 5.667434 19 C 6.523567 2.334017 2.340033 4.850382 4.313912 20 C 7.352369 4.101364 2.349997 4.127333 4.584066 21 C 5.784548 3.396331 5.781271 4.213440 1.338899 22 C 1.710411 6.000305 10.107257 5.027066 5.792093 23 C 7.464259 3.583632 1.340165 4.976997 4.846543 24 C 3.971372 7.628945 11.065659 5.108530 6.669237 25 C 6.970208 4.993917 6.156459 4.057964 2.084036 26 C 4.692532 8.708295 12.366461 6.456076 7.757196 27 C 4.962720 8.059042 10.995123 4.858796 6.827685 28 C 6.063458 9.980515 13.459914 7.383416 8.808018 29 C 6.276861 9.417381 12.206041 6.029995 7.998454 30 C 6.748061 10.303245 13.390888 7.203706 8.919458 31 C 8.170778 11.691252 14.642659 8.432281 10.174021 32 H 2.790052 2.394035 6.061806 3.296233 4.032331 33 H 3.234160 3.871523 7.397285 2.525027 2.072460 34 H 3.184024 2.296572 6.429723 3.339449 2.055269 35 H 4.387793 4.974877 6.907946 2.510777 5.181656 36 H 4.821968 3.960108 5.423989 3.094188 5.111850 37 H 3.911453 4.669207 7.041691 3.831588 5.900263 38 H 5.129706 4.526247 6.301709 0.971611 2.522846 39 H 6.389503 4.478957 4.486542 2.329373 3.893397 40 H 6.942471 2.573532 2.603167 5.817709 4.981333 41 H 8.299352 5.180750 2.589164 4.749593 5.409011 42 H 5.647093 2.987893 5.849627 4.864545 2.123760 43 H 2.442796 6.803982 11.064692 6.055603 6.586159 44 H 7.923282 5.987146 6.564956 4.656474 3.121606 45 H 4.421502 8.673940 12.606831 6.933850 7.942933 46 H 4.891560 7.447017 10.074314 3.963896 6.215468 47 H 6.760606 10.831372 14.450312 8.409395 9.687141 48 H 7.097412 9.897315 12.319988 6.208297 8.349299 6 7 8 9 10 6 N 0.000000 7 N 5.206733 0.000000 8 N 7.031376 2.251448 0.000000 9 N 7.589033 10.927823 13.015998 0.000000 10 C 3.206675 2.955173 4.402217 10.342531 0.000000 11 C 2.479455 4.452635 5.824972 10.009037 1.553628 12 C 3.581120 2.420339 3.594000 10.433520 1.543441 13 C 4.636134 3.280144 4.147298 11.757735 1.526507 14 C 2.979001 5.377439 6.881461 10.009798 2.539521 15 C 1.295238 4.924996 6.456823 8.844850 2.526069 16 C 5.506247 4.072058 4.243886 12.875827 2.558101 17 C 5.432853 3.598546 4.519395 12.108579 2.540619 18 C 1.375753 6.067014 7.819531 6.844667 4.390001 19 C 6.827299 4.958010 4.703892 14.157764 3.846224 20 C 6.767599 4.565233 4.955206 13.451876 3.829811 21 C 6.086266 2.197323 1.321082 12.485807 3.521060 22 C 2.309390 6.452466 7.903410 7.751876 4.739033 23 C 7.344684 5.139135 5.021309 14.393245 4.310405 24 C 2.448378 6.841343 8.754371 5.378400 5.505849 25 C 6.512371 1.320312 1.352112 12.078368 4.057763 26 C 3.733783 7.979856 9.800583 4.820201 6.777082 27 C 2.821017 6.739159 8.834641 4.820145 5.589492 28 C 4.864646 8.877712 10.787015 3.502078 7.880570 29 C 4.202191 7.776765 9.914274 3.501395 6.881517 30 C 5.055646 8.790173 10.842865 2.586213 7.929800 31 C 6.448060 9.943152 12.021482 1.159583 9.249293 32 H 3.318514 4.916545 5.905194 10.904476 2.133024 33 H 3.022253 2.715544 4.195765 9.467205 2.150848 34 H 3.980646 3.295341 3.911054 11.036321 2.193848 35 H 2.726249 5.317985 7.084906 9.204940 2.809566 36 H 4.011917 5.452432 6.765833 10.957236 2.751186 37 H 3.216539 6.384138 7.831166 10.048424 3.485534 38 H 3.791042 2.023614 4.124778 9.714401 1.926830 39 H 5.189488 3.548315 4.893551 11.388461 2.708059 40 H 7.569767 5.760965 5.184936 15.009837 4.704522 41 H 7.496634 5.172964 5.595031 13.838709 4.699483 42 H 6.389580 3.221603 2.148684 13.043385 3.916041 43 H 3.348726 7.280285 8.626196 7.721917 5.746346 44 H 7.242252 2.096539 2.144334 12.325755 4.891274 45 H 4.093412 8.325505 9.981591 5.620520 7.051332 46 H 2.440023 6.043637 8.197416 5.636685 4.828967 47 H 5.827694 9.798310 11.639812 3.484142 8.848944 48 H 4.829159 7.968258 10.170561 3.482963 7.222527 11 12 13 14 15 11 C 0.000000 12 C 2.538353 0.000000 13 C 2.516242 2.524373 0.000000 14 C 1.526085 3.891008 3.053588 0.000000 15 C 1.500194 2.877000 3.848389 2.482188 0.000000 16 C 3.166980 3.064723 1.390047 3.838753 4.485120 17 C 3.538081 3.649488 1.392257 3.571740 4.870789 18 C 3.659809 4.403216 5.861210 4.257916 2.213776 19 C 4.437443 4.368633 2.443090 4.849525 5.817257 20 C 4.712237 4.804340 2.431819 4.631522 6.125887 21 C 4.793283 2.523224 3.432422 5.994426 5.377483 22 C 3.902275 4.474375 6.137686 4.769844 2.429426 23 C 5.050049 5.066442 2.783916 5.154805 6.497456 24 C 4.919431 5.547086 6.993526 5.288029 3.573970 25 C 5.582106 3.464040 3.997826 6.491985 6.157576 26 C 6.147205 6.652178 8.278586 6.575922 4.715549 27 C 5.193438 5.849388 7.012875 5.295902 4.109205 28 C 7.333817 7.796051 9.379646 7.634952 5.959636 29 C 6.551609 7.120952 8.278831 6.559352 5.490766 30 C 7.511469 8.005060 9.383985 7.631551 6.287558 31 C 8.883071 9.334254 10.681400 8.929404 7.695926 32 H 1.090423 2.801706 2.632739 2.152662 2.109249 33 H 2.847524 1.088488 3.444099 4.170361 2.626432 34 H 2.715297 1.085430 2.893112 4.193188 3.015859 35 H 2.153305 4.161680 3.515971 1.086996 2.720358 36 H 2.163798 4.222228 2.678261 1.088638 3.432290 37 H 2.157607 4.687562 3.994228 1.088433 2.726938 38 H 3.218029 2.428460 2.676211 3.756564 3.736379 39 H 3.717526 3.897639 2.125131 3.559327 4.884307 40 H 5.154659 5.039422 3.415713 5.640617 6.467504 41 H 5.587217 5.717436 3.414091 5.321904 6.973990 42 H 4.944476 2.858950 3.758861 6.230121 5.517343 43 H 4.933898 5.329448 7.130902 5.815285 3.485426 44 H 6.436320 4.443662 4.779281 7.212586 7.011556 45 H 6.333119 6.789862 8.538953 6.901123 4.842252 46 H 4.539847 5.285560 6.177386 4.514474 3.702336 47 H 8.271051 8.678919 10.356895 8.616007 6.853001 48 H 7.011916 7.580631 8.533180 6.869647 6.119825 16 17 18 19 20 16 C 0.000000 17 C 2.366307 0.000000 18 C 6.620366 6.742346 0.000000 19 C 1.380297 2.780225 7.974340 0.000000 20 C 2.749559 1.388154 8.080216 2.420991 0.000000 21 C 3.409547 4.183855 6.839566 4.137273 4.805696 22 C 6.633916 7.218025 1.368539 7.987963 8.492293 23 C 2.357888 2.379749 8.595352 1.383348 1.382088 24 C 7.888940 7.713137 1.466496 9.231782 9.081373 25 C 4.523711 4.136429 7.349825 5.117260 4.766619 26 C 9.094125 9.063222 2.502748 10.454275 10.430353 27 C 8.088498 7.493709 2.474400 9.375560 8.858149 28 C 10.285491 10.051572 3.768362 11.635545 11.428541 29 C 9.404300 8.656136 3.750426 10.672596 10.007300 30 C 10.429103 9.873881 4.258488 11.739314 11.241310 31 C 11.771557 11.087962 5.685099 13.065622 12.443082 32 H 2.763815 3.831200 4.305714 3.981961 4.797650 33 H 4.117604 4.453914 3.634361 5.439889 5.704411 34 H 2.947807 4.200999 4.654356 4.234298 5.203067 35 H 4.557028 3.779940 4.043624 5.571638 4.937795 36 H 3.380559 2.935720 5.317248 4.155024 3.785280 37 H 4.560607 4.567704 4.298782 5.513806 5.516082 38 H 3.948449 2.841826 4.895516 4.993643 4.150222 39 H 3.343287 1.079617 6.515061 3.859799 2.142483 40 H 2.146485 3.859076 8.639927 1.078902 3.402917 41 H 3.829056 2.159427 8.835591 3.391573 1.079611 42 H 3.352641 4.697302 7.068929 4.017326 5.212650 43 H 7.546402 8.249503 2.210207 8.892346 9.512374 44 H 5.391076 4.649130 8.087468 5.855807 5.160794 45 H 9.212898 9.451650 2.732723 10.579892 10.796812 46 H 7.331403 6.542522 2.660114 8.570214 7.891848 47 H 11.211774 11.075761 4.640814 12.572482 12.452954 48 H 9.744445 8.741250 4.615117 10.954348 10.054227 21 22 23 24 25 21 C 0.000000 22 C 6.795389 0.000000 23 C 4.761936 8.802279 0.000000 24 C 7.899940 2.531767 9.737234 0.000000 25 C 2.087205 7.657290 5.201212 8.125606 0.000000 26 C 8.926031 3.018360 11.034948 1.399066 9.225759 27 C 8.133354 3.764291 9.687191 1.398836 8.021482 28 C 10.007828 4.397796 12.130335 2.417412 10.105153 29 C 9.305309 4.943168 10.912891 2.418222 9.014453 30 C 10.183758 5.201777 12.079349 2.792188 10.012433 31 C 11.438668 6.604923 13.343618 4.218817 11.125290 32 H 4.766827 4.222470 4.830443 5.677617 5.908040 33 H 3.237955 3.781138 6.088465 4.666027 3.880112 34 H 2.642222 4.408241 5.187683 5.941025 4.126671 35 H 6.316313 4.846324 5.699447 4.824040 6.494664 36 H 5.972290 5.788775 4.295254 6.342446 6.425249 37 H 6.863756 4.692899 5.909101 5.326849 7.510369 38 H 3.745404 5.589135 5.039327 5.599436 3.222425 39 H 4.670211 7.181027 3.362972 7.315505 4.215280 40 H 4.588157 8.506204 2.156412 9.961005 5.814623 41 H 5.637345 9.353283 2.137057 9.737663 5.275185 42 H 1.077106 6.823802 4.897194 8.242143 3.143628 43 H 7.510188 1.076318 9.769899 2.937683 8.439610 44 H 3.128099 8.504156 5.725797 8.735321 1.077062 45 H 9.023069 2.720317 11.280629 2.156432 9.541518 46 H 7.546704 4.026111 8.784168 2.139537 7.331045 47 H 10.844906 5.056027 13.117732 3.396942 11.000639 48 H 9.671869 5.881405 11.061635 3.398103 9.166908 26 27 28 29 30 26 C 0.000000 27 C 2.409370 0.000000 28 C 1.381121 2.782376 0.000000 29 C 2.783191 1.381940 2.421902 0.000000 30 C 2.404900 2.404175 1.399080 1.397826 0.000000 31 C 3.708680 3.708782 2.446941 2.446620 1.426630 32 H 6.798229 6.118818 8.059388 7.492975 8.367100 33 H 5.715617 5.009606 6.823569 6.242296 7.054859 34 H 6.936632 6.451819 8.172927 7.764719 8.542669 35 H 6.172202 4.578329 7.098152 5.759006 6.924956 36 H 7.648516 6.271105 8.689749 7.499851 8.628409 37 H 6.507258 5.464497 7.581814 6.703793 7.670953 38 H 6.899705 5.295492 7.764463 6.374688 7.539079 39 H 8.694155 6.918328 9.574672 7.988708 9.264733 40 H 11.126778 10.210318 12.356479 11.534658 12.547677 41 H 11.111906 9.381476 12.035202 10.450675 11.738199 42 H 9.202700 8.630531 10.363465 9.857519 10.665651 43 H 2.909306 4.306591 4.241711 5.304305 5.280761 44 H 9.838782 8.491092 10.616932 9.376210 10.407891 45 H 1.080623 3.394126 2.125585 3.863747 3.378979 46 H 3.383307 1.079588 3.861873 2.140942 3.387019 47 H 2.140168 3.862592 1.080230 3.400034 2.152235 48 H 3.863561 2.141636 3.400185 1.080383 2.150926 31 32 33 34 35 31 C 0.000000 32 H 9.763732 0.000000 33 H 8.372781 3.318555 0.000000 34 H 9.912395 2.560149 1.772525 0.000000 35 H 8.160384 3.051472 4.247657 4.686390 0.000000 36 H 9.897518 2.502200 4.720817 4.511898 1.770775 37 H 8.968379 2.478367 4.895625 4.821057 1.768256 38 H 8.711511 4.021887 2.545872 3.482540 3.454604 39 H 10.410675 4.278454 4.488484 4.651982 3.445841 40 H 13.900445 4.517666 6.118090 4.701389 6.455048 41 H 12.875348 5.766520 6.552145 6.204623 5.483708 42 H 11.966599 4.685163 3.629687 2.540310 6.708057 43 H 6.613572 5.156238 4.594857 5.167470 5.904825 44 H 11.433450 6.842363 4.767349 5.174637 7.103478 45 H 4.570420 6.832858 5.878590 6.910324 6.655443 46 H 4.584559 5.547202 4.562280 5.987809 3.694499 47 H 2.667701 8.936583 7.689040 8.989571 8.123783 48 H 2.667256 8.016030 6.756434 8.322986 5.957823 36 37 38 39 40 36 H 0.000000 37 H 1.767627 0.000000 38 H 3.936299 4.792941 0.000000 39 H 3.061195 4.607592 2.380577 0.000000 40 H 4.976610 6.182397 5.965375 4.938622 0.000000 41 H 4.435218 6.200163 4.705039 2.493375 4.286161 42 H 6.206310 6.988549 4.557782 5.339664 4.232837 43 H 6.831003 5.666951 6.563171 8.232150 9.345001 44 H 7.102750 8.264972 3.739152 4.570997 6.581847 45 H 7.980911 6.753787 7.393309 9.194138 11.165379 46 H 5.417559 4.817048 4.430860 5.912808 9.454916 47 H 9.683104 8.509235 8.775656 10.624794 13.256841 48 H 7.722543 7.084970 6.494625 7.970140 11.872144 41 42 43 44 45 41 H 0.000000 42 H 6.130460 0.000000 43 H 10.392142 7.469388 0.000000 44 H 5.469170 4.156393 9.290033 0.000000 45 H 11.551635 9.180193 2.247348 10.231956 0.000000 46 H 8.368368 8.104082 4.774676 7.772781 4.282024 47 H 13.081410 11.155471 4.689998 11.520447 2.448701 48 H 10.391559 10.309804 6.322189 9.419767 4.944096 46 47 48 46 H 0.000000 47 H 4.942100 0.000000 48 H 2.473877 4.291537 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899997 0.0620362 0.0603252 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4422750294 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4024570762 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.chk" B after Tr= 0.000064 -0.000299 -0.000178 Rot= 1.000000 -0.000015 -0.000011 0.000024 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 3317 2796. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2679. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2378 714. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946177 A.U. after 8 cycles NFock= 8 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 0.000020706 0.000013092 -0.000061012 2 9 0.000006818 -0.000019876 -0.000030719 3 9 -0.000084479 -0.000010754 -0.000028761 4 8 -0.000003437 0.000037503 -0.000014613 5 7 -0.000085198 0.000085312 0.000034932 6 7 0.000037149 0.000060860 -0.000041235 7 7 -0.000005971 0.000006533 -0.000013989 8 7 -0.000043741 0.000033197 -0.000018027 9 7 0.000015975 0.000007309 0.000018173 10 6 -0.000050484 -0.000086252 0.000057318 11 6 -0.000004434 0.000031957 -0.000026680 12 6 0.000024874 -0.000051368 -0.000005247 13 6 0.000036531 0.000011633 -0.000054716 14 6 0.000005609 0.000022742 0.000049340 15 6 -0.000031315 -0.000057957 0.000058864 16 6 0.000038321 0.000004244 0.000024142 17 6 0.000038457 0.000002672 0.000051425 18 6 0.000037857 0.000032471 -0.000009505 19 6 -0.000093345 -0.000012649 -0.000050657 20 6 -0.000035852 0.000006288 -0.000017903 21 6 0.000080549 -0.000088425 0.000013234 22 6 -0.000023952 -0.000045144 0.000006154 23 6 0.000136637 0.000006962 0.000088368 24 6 -0.000052091 -0.000002377 -0.000044148 25 6 0.000045080 -0.000008543 -0.000011913 26 6 -0.000020799 0.000011543 -0.000001138 27 6 -0.000002771 -0.000045459 0.000111213 28 6 0.000021863 0.000011397 -0.000048344 29 6 0.000038505 0.000020769 -0.000040857 30 6 0.000000861 -0.000010590 0.000072127 31 6 -0.000010907 0.000007187 -0.000056790 32 1 0.000006662 0.000014234 0.000003801 33 1 0.000002907 -0.000004475 -0.000013603 34 1 -0.000004164 0.000011742 0.000033033 35 1 -0.000005350 -0.000002210 -0.000005579 36 1 -0.000017482 -0.000001837 -0.000019372 37 1 0.000003484 -0.000008293 -0.000001383 38 1 0.000004081 0.000003672 -0.000003970 39 1 -0.000010885 -0.000003654 -0.000018666 40 1 0.000013449 -0.000001838 0.000000030 41 1 0.000010195 0.000001215 0.000007828 42 1 -0.000004439 0.000006496 0.000011146 43 1 -0.000014193 -0.000011019 -0.000000320 44 1 -0.000007463 0.000005072 0.000006912 45 1 0.000006682 0.000008976 -0.000002298 46 1 -0.000009919 0.000006826 -0.000016617 47 1 -0.000008551 0.000000240 -0.000004441 48 1 -0.000002025 0.000000576 0.000014461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136637 RMS 0.000035687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089618 RMS 0.000018642 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= -7.47D-07 DEPred=-7.71D-07 R= 9.69D-01 Trust test= 9.69D-01 RLast= 1.37D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00140 0.00394 0.00489 0.00544 0.00753 Eigenvalues --- 0.00974 0.01086 0.01332 0.01561 0.01736 Eigenvalues --- 0.01742 0.01767 0.01799 0.01845 0.02035 Eigenvalues --- 0.02112 0.02121 0.02181 0.02187 0.02217 Eigenvalues --- 0.02223 0.02225 0.02229 0.02238 0.02255 Eigenvalues --- 0.02260 0.02284 0.02289 0.02315 0.02320 Eigenvalues --- 0.02332 0.02394 0.02465 0.02528 0.02580 Eigenvalues --- 0.02648 0.03207 0.04036 0.04848 0.04936 Eigenvalues --- 0.05522 0.05674 0.05745 0.05805 0.06166 Eigenvalues --- 0.06727 0.07252 0.08006 0.09277 0.12854 Eigenvalues --- 0.15489 0.15771 0.15973 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16004 Eigenvalues --- 0.16006 0.16049 0.16075 0.16498 0.16818 Eigenvalues --- 0.17911 0.18698 0.19128 0.22022 0.22400 Eigenvalues --- 0.22415 0.22765 0.23310 0.23566 0.24159 Eigenvalues --- 0.24344 0.24634 0.24708 0.24968 0.24994 Eigenvalues --- 0.25035 0.25259 0.25555 0.25825 0.26621 Eigenvalues --- 0.27822 0.28196 0.29134 0.30019 0.30362 Eigenvalues --- 0.31740 0.32576 0.33108 0.34202 0.34911 Eigenvalues --- 0.34972 0.35003 0.35104 0.35304 0.35838 Eigenvalues --- 0.35901 0.35932 0.35939 0.36025 0.36072 Eigenvalues --- 0.36148 0.36286 0.36350 0.36469 0.36524 Eigenvalues --- 0.36647 0.40682 0.41561 0.42158 0.42896 Eigenvalues --- 0.43486 0.44786 0.45967 0.46057 0.46929 Eigenvalues --- 0.47347 0.47582 0.48005 0.48151 0.48351 Eigenvalues --- 0.48818 0.49136 0.49675 0.51986 0.52852 Eigenvalues --- 0.53440 0.53876 0.55782 0.58029 0.61480 Eigenvalues --- 0.65435 0.67304 1.28603 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.31906992D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.83395 -0.47884 -0.27918 0.27940 -0.41107 RFO-DIIS coefs: -0.03924 0.13335 0.01973 -0.03801 -0.02010 Iteration 1 RMS(Cart)= 0.00597658 RMS(Int)= 0.00001313 Iteration 2 RMS(Cart)= 0.00002199 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29450 -0.00006 0.00043 -0.00030 0.00014 3.29464 R2 3.23221 -0.00004 -0.00021 0.00005 -0.00016 3.23205 R3 2.55483 -0.00002 0.00000 -0.00001 -0.00001 2.55481 R4 2.53255 0.00009 -0.00004 0.00009 0.00004 2.53259 R5 2.65779 0.00003 -0.00020 0.00015 -0.00005 2.65774 R6 1.83608 0.00000 -0.00005 0.00005 0.00000 1.83608 R7 2.55150 0.00002 -0.00028 0.00021 -0.00006 2.55143 R8 2.73078 0.00005 -0.00011 0.00016 0.00005 2.73083 R9 2.53015 -0.00006 0.00012 -0.00015 -0.00003 2.53012 R10 2.44765 0.00007 -0.00001 0.00003 0.00001 2.44766 R11 2.59980 0.00002 0.00020 -0.00006 0.00013 2.59993 R12 2.49503 -0.00002 0.00003 -0.00006 -0.00003 2.49500 R13 2.49648 0.00006 -0.00002 0.00007 0.00006 2.49654 R14 2.55512 0.00002 0.00013 -0.00005 0.00007 2.55520 R15 2.19129 0.00001 0.00009 -0.00006 0.00004 2.19133 R16 2.93593 -0.00005 0.00013 -0.00008 0.00005 2.93599 R17 2.91668 0.00001 -0.00016 0.00007 -0.00008 2.91660 R18 2.88468 -0.00004 0.00014 -0.00018 -0.00004 2.88464 R19 2.88388 -0.00003 -0.00004 -0.00002 -0.00007 2.88382 R20 2.83496 -0.00001 -0.00008 0.00003 -0.00004 2.83491 R21 2.06060 -0.00001 -0.00011 0.00003 -0.00008 2.06052 R22 2.05694 0.00000 -0.00003 0.00003 0.00000 2.05694 R23 2.05117 0.00002 -0.00005 0.00008 0.00003 2.05119 R24 2.62681 -0.00000 -0.00011 0.00006 -0.00005 2.62676 R25 2.63099 -0.00003 0.00026 -0.00020 0.00006 2.63105 R26 2.05412 -0.00000 0.00007 -0.00007 0.00001 2.05413 R27 2.05723 0.00002 -0.00012 0.00010 -0.00001 2.05722 R28 2.05684 0.00001 -0.00003 0.00004 0.00001 2.05685 R29 2.60838 0.00004 -0.00005 0.00009 0.00004 2.60842 R30 2.62323 0.00001 -0.00010 0.00007 -0.00004 2.62319 R31 2.04018 0.00000 -0.00004 0.00003 -0.00000 2.04018 R32 2.58616 0.00002 -0.00004 0.00004 -0.00001 2.58616 R33 2.77128 -0.00003 0.00002 -0.00004 -0.00002 2.77125 R34 2.61415 -0.00006 0.00004 -0.00009 -0.00005 2.61410 R35 2.03883 -0.00001 0.00004 -0.00004 -0.00000 2.03883 R36 2.61177 -0.00000 0.00012 -0.00007 0.00005 2.61182 R37 2.04017 -0.00001 0.00003 -0.00004 -0.00000 2.04017 R38 2.03544 0.00000 -0.00008 0.00007 -0.00001 2.03543 R39 2.03395 -0.00001 0.00002 -0.00003 -0.00001 2.03393 R40 2.64385 0.00001 0.00014 -0.00006 0.00007 2.64393 R41 2.64342 -0.00007 0.00017 -0.00019 -0.00002 2.64339 R42 2.03535 0.00000 -0.00005 0.00005 -0.00001 2.03535 R43 2.60994 0.00003 -0.00000 0.00002 0.00002 2.60996 R44 2.04208 -0.00000 -0.00010 0.00006 -0.00004 2.04204 R45 2.61149 0.00004 -0.00008 0.00010 0.00002 2.61151 R46 2.04013 0.00002 -0.00011 0.00008 -0.00003 2.04010 R47 2.64388 -0.00004 0.00012 -0.00013 -0.00001 2.64387 R48 2.04134 -0.00001 -0.00003 0.00000 -0.00002 2.04131 R49 2.64151 -0.00001 0.00009 -0.00009 0.00001 2.64151 R50 2.04163 -0.00002 -0.00001 -0.00002 -0.00003 2.04160 R51 2.69594 0.00002 -0.00020 0.00015 -0.00004 2.69590 A1 1.56027 0.00002 -0.00014 0.00012 -0.00002 1.56025 A2 1.86426 0.00001 -0.00046 0.00046 0.00000 1.86426 A3 2.09312 -0.00003 -0.00017 0.00010 -0.00007 2.09304 A4 1.91280 0.00002 0.00008 -0.00002 0.00006 1.91286 A5 2.26841 0.00001 0.00025 -0.00012 0.00013 2.26854 A6 1.95338 -0.00003 -0.00009 0.00009 -0.00001 1.95338 A7 1.79048 0.00000 -0.00028 0.00027 -0.00001 1.79047 A8 1.79175 -0.00000 -0.00051 0.00047 -0.00004 1.79171 A9 1.87203 0.00002 -0.00035 0.00023 -0.00012 1.87191 A10 1.89716 -0.00003 -0.00008 -0.00002 -0.00010 1.89706 A11 1.92946 -0.00001 0.00045 -0.00028 0.00017 1.92963 A12 1.92141 0.00001 0.00018 -0.00000 0.00018 1.92159 A13 1.91207 -0.00002 -0.00012 0.00015 0.00002 1.91209 A14 1.93081 0.00003 -0.00009 -0.00007 -0.00016 1.93065 A15 1.93892 -0.00000 0.00004 0.00002 0.00006 1.93899 A16 1.94794 0.00001 -0.00014 0.00014 0.00001 1.94795 A17 1.85407 -0.00000 -0.00027 0.00017 -0.00009 1.85398 A18 1.92351 0.00000 -0.00027 0.00024 -0.00003 1.92348 A19 1.91274 -0.00000 0.00018 -0.00018 0.00001 1.91275 A20 1.88442 -0.00001 0.00047 -0.00042 0.00005 1.88446 A21 1.92839 -0.00002 -0.00034 0.00016 -0.00017 1.92821 A22 1.90169 0.00000 -0.00014 0.00006 -0.00008 1.90161 A23 1.88106 -0.00000 0.00018 -0.00016 0.00002 1.88108 A24 1.89148 -0.00002 0.00032 -0.00021 0.00011 1.89159 A25 1.95395 0.00003 0.00011 0.00005 0.00016 1.95410 A26 1.90670 -0.00000 -0.00015 0.00011 -0.00004 1.90666 A27 2.13837 -0.00002 -0.00013 0.00003 -0.00010 2.13827 A28 2.11101 0.00002 0.00021 -0.00009 0.00012 2.11113 A29 2.03381 0.00000 -0.00008 0.00006 -0.00002 2.03379 A30 1.91714 0.00001 0.00034 -0.00019 0.00015 1.91729 A31 1.92998 0.00001 -0.00009 0.00009 0.00001 1.92998 A32 1.92160 -0.00000 -0.00015 0.00008 -0.00007 1.92153 A33 1.90171 -0.00001 0.00001 -0.00003 -0.00001 1.90169 A34 1.89799 -0.00000 -0.00010 0.00003 -0.00007 1.89792 A35 1.89490 -0.00000 -0.00002 0.00001 -0.00001 1.89489 A36 1.98679 0.00001 0.00005 -0.00006 -0.00001 1.98678 A37 2.11772 -0.00005 0.00014 -0.00018 -0.00004 2.11768 A38 2.17866 0.00004 -0.00019 0.00024 0.00006 2.17872 A39 2.07539 -0.00002 -0.00006 0.00003 -0.00004 2.07536 A40 2.04813 0.00001 -0.00004 0.00003 -0.00002 2.04811 A41 2.15963 0.00001 0.00011 -0.00005 0.00005 2.15969 A42 2.12933 -0.00001 0.00001 -0.00003 -0.00002 2.12931 A43 2.05983 0.00003 0.00006 0.00005 0.00011 2.05994 A44 2.09402 -0.00002 -0.00007 -0.00002 -0.00009 2.09392 A45 2.00019 -0.00001 -0.00005 -0.00003 -0.00008 2.00012 A46 2.07553 -0.00000 0.00031 -0.00017 0.00014 2.07567 A47 2.20746 0.00001 -0.00026 0.00020 -0.00006 2.20740 A48 2.04410 -0.00002 -0.00002 -0.00003 -0.00005 2.04406 A49 2.11348 0.00000 0.00001 -0.00002 -0.00000 2.11347 A50 2.12560 0.00002 0.00001 0.00004 0.00005 2.12565 A51 2.06678 0.00000 -0.00000 0.00002 0.00001 2.06679 A52 2.12233 -0.00001 -0.00005 0.00000 -0.00004 2.12229 A53 2.09407 0.00001 0.00005 -0.00002 0.00003 2.09410 A54 1.92591 -0.00001 0.00024 -0.00026 -0.00002 1.92589 A55 2.14125 0.00002 -0.00031 0.00028 -0.00003 2.14122 A56 2.21601 -0.00000 0.00007 -0.00003 0.00005 2.21606 A57 1.92411 0.00001 0.00023 -0.00011 0.00012 1.92424 A58 2.10773 -0.00002 -0.00030 0.00007 -0.00023 2.10750 A59 2.25134 0.00001 0.00007 0.00004 0.00010 2.25145 A60 2.06724 -0.00000 0.00002 -0.00000 0.00002 2.06726 A61 2.08322 -0.00002 -0.00000 -0.00004 -0.00004 2.08319 A62 2.13272 0.00002 -0.00002 0.00004 0.00002 2.13273 A63 2.12392 0.00002 -0.00021 0.00021 -0.00000 2.12392 A64 2.08427 0.00000 0.00024 -0.00012 0.00012 2.08439 A65 2.07499 -0.00002 -0.00003 -0.00009 -0.00012 2.07487 A66 2.00363 -0.00001 0.00047 -0.00045 0.00002 2.00364 A67 2.12311 0.00001 -0.00025 0.00026 0.00001 2.12311 A68 2.15644 -0.00000 -0.00022 0.00019 -0.00002 2.15641 A69 2.10841 0.00001 0.00001 0.00004 0.00005 2.10847 A70 2.09944 0.00000 0.00016 -0.00003 0.00013 2.09957 A71 2.07531 -0.00001 -0.00017 -0.00001 -0.00018 2.07514 A72 2.10885 0.00002 0.00011 0.00001 0.00012 2.10897 A73 2.07357 -0.00000 0.00018 -0.00010 0.00008 2.07365 A74 2.10077 -0.00002 -0.00029 0.00009 -0.00020 2.10057 A75 2.09031 0.00001 -0.00012 0.00011 -0.00001 2.09031 A76 2.09982 -0.00001 -0.00009 0.00004 -0.00006 2.09976 A77 2.09304 -0.00000 0.00021 -0.00015 0.00007 2.09311 A78 2.08982 -0.00000 -0.00018 0.00013 -0.00005 2.08976 A79 2.10082 -0.00000 -0.00004 0.00001 -0.00003 2.10080 A80 2.09254 0.00000 0.00022 -0.00014 0.00008 2.09262 A81 2.09398 -0.00001 0.00021 -0.00020 0.00001 2.09399 A82 2.09406 0.00002 -0.00015 0.00013 -0.00002 2.09404 A83 2.09514 -0.00001 -0.00006 0.00007 0.00001 2.09515 A84 3.14244 -0.00005 0.00042 -0.00048 -0.00006 3.14239 A85 3.14208 -0.00001 -0.00018 0.00023 0.00005 3.14212 D1 0.00587 -0.00001 0.00001 -0.00024 -0.00023 0.00565 D2 -3.13073 -0.00000 -0.00036 0.00024 -0.00013 -3.13086 D3 -0.00530 0.00001 -0.00021 0.00040 0.00019 -0.00511 D4 3.13606 0.00001 0.00103 -0.00004 0.00099 3.13705 D5 -2.89086 -0.00001 -0.00047 0.00031 -0.00016 -2.89102 D6 -0.81385 -0.00000 -0.00049 0.00042 -0.00007 -0.81392 D7 1.30857 0.00001 -0.00036 0.00015 -0.00022 1.30836 D8 3.02715 0.00000 0.00121 -0.00049 0.00072 3.02787 D9 0.01438 0.00000 0.00006 -0.00017 -0.00011 0.01427 D10 -1.01115 0.00002 0.00002 0.00047 0.00049 -1.01066 D11 1.06506 -0.00001 0.00012 0.00035 0.00047 1.06553 D12 3.13212 -0.00001 -0.00003 0.00042 0.00039 3.13250 D13 1.97186 0.00002 0.00141 0.00008 0.00150 1.97336 D14 -2.23512 -0.00001 0.00152 -0.00004 0.00148 -2.23364 D15 -0.16806 -0.00001 0.00137 0.00003 0.00140 -0.16667 D16 -0.02078 0.00000 -0.00003 0.00025 0.00022 -0.02057 D17 3.12715 0.00000 -0.00007 0.00021 0.00015 3.12730 D18 -3.01658 0.00001 -0.00130 0.00059 -0.00070 -3.01728 D19 0.13135 0.00001 -0.00133 0.00056 -0.00077 0.13058 D20 -0.00466 0.00001 0.00019 -0.00000 0.00019 -0.00447 D21 3.13175 0.00000 0.00058 -0.00050 0.00008 3.13183 D22 0.00042 0.00000 -0.00037 0.00033 -0.00004 0.00038 D23 -3.13789 -0.00001 -0.00070 -0.00008 -0.00078 -3.13867 D24 -0.00374 -0.00000 -0.00008 0.00004 -0.00004 -0.00377 D25 3.13253 0.00000 0.00015 -0.00002 0.00014 3.13266 D26 0.01708 -0.00001 -0.00002 -0.00020 -0.00022 0.01686 D27 -3.13120 -0.00000 0.00002 -0.00016 -0.00015 -3.13134 D28 -0.00818 0.00001 0.00006 0.00010 0.00016 -0.00802 D29 3.13885 0.00000 -0.00017 0.00016 -0.00002 3.13884 D30 -0.92632 -0.00001 -0.00106 -0.00005 -0.00112 -0.92744 D31 1.22806 -0.00000 -0.00148 0.00037 -0.00110 1.22696 D32 -3.00531 -0.00001 -0.00115 0.00004 -0.00110 -3.00641 D33 -2.98764 0.00001 -0.00087 -0.00016 -0.00103 -2.98867 D34 -0.83326 0.00002 -0.00128 0.00027 -0.00102 -0.83427 D35 1.21656 0.00001 -0.00095 -0.00006 -0.00101 1.21554 D36 1.16855 -0.00002 -0.00080 -0.00017 -0.00097 1.16759 D37 -2.96025 -0.00001 -0.00121 0.00026 -0.00095 -2.96120 D38 -0.91043 -0.00002 -0.00088 -0.00007 -0.00095 -0.91139 D39 1.28858 -0.00002 0.00002 -0.00021 -0.00019 1.28839 D40 -0.79381 -0.00001 0.00019 -0.00025 -0.00006 -0.79387 D41 -2.89789 -0.00001 0.00009 -0.00028 -0.00018 -2.89807 D42 -2.94884 -0.00001 -0.00035 0.00005 -0.00029 -2.94914 D43 1.25195 0.00001 -0.00017 0.00001 -0.00016 1.25179 D44 -0.85213 -0.00000 -0.00027 -0.00001 -0.00028 -0.85241 D45 -0.83302 -0.00001 -0.00044 0.00019 -0.00024 -0.83327 D46 -2.91541 0.00001 -0.00026 0.00015 -0.00011 -2.91552 D47 1.26370 -0.00000 -0.00036 0.00013 -0.00023 1.26347 D48 -3.03911 -0.00001 -0.00136 0.00021 -0.00114 -3.04025 D49 0.10226 -0.00000 -0.00110 -0.00009 -0.00119 0.10107 D50 1.18467 -0.00002 -0.00112 0.00000 -0.00112 1.18355 D51 -1.95714 -0.00001 -0.00087 -0.00030 -0.00117 -1.95831 D52 -0.93667 -0.00003 -0.00121 -0.00005 -0.00126 -0.93793 D53 2.20470 -0.00003 -0.00096 -0.00035 -0.00131 2.20339 D54 1.12581 0.00001 -0.00031 0.00011 -0.00021 1.12560 D55 -0.97374 0.00001 -0.00049 0.00020 -0.00029 -0.97404 D56 -3.06771 0.00001 -0.00032 0.00008 -0.00024 -3.06794 D57 -1.04250 -0.00001 0.00002 -0.00026 -0.00024 -1.04274 D58 3.14113 -0.00001 -0.00016 -0.00017 -0.00032 3.14081 D59 1.04717 -0.00001 0.00002 -0.00029 -0.00027 1.04690 D60 -3.11391 -0.00000 -0.00050 0.00022 -0.00028 -3.11419 D61 1.06972 0.00000 -0.00068 0.00032 -0.00037 1.06936 D62 -1.02424 0.00000 -0.00050 0.00019 -0.00031 -1.02455 D63 1.84288 0.00000 -0.00208 -0.00001 -0.00208 1.84079 D64 -1.29316 0.00001 -0.00249 0.00052 -0.00197 -1.29513 D65 -2.27721 0.00001 -0.00231 0.00029 -0.00202 -2.27923 D66 0.86994 0.00002 -0.00273 0.00082 -0.00191 0.86803 D67 -0.18855 0.00001 -0.00196 -0.00004 -0.00200 -0.19055 D68 2.95860 0.00001 -0.00237 0.00049 -0.00189 2.95671 D69 0.00579 -0.00001 0.00023 -0.00035 -0.00012 0.00567 D70 3.13875 0.00000 0.00017 -0.00018 -0.00001 3.13874 D71 -3.13559 -0.00002 -0.00001 -0.00006 -0.00007 -3.13566 D72 -0.00263 -0.00000 -0.00008 0.00011 0.00003 -0.00260 D73 -3.14064 0.00000 -0.00017 0.00026 0.00009 -3.14056 D74 0.00728 0.00000 -0.00024 0.00039 0.00015 0.00743 D75 0.00074 0.00001 0.00007 -0.00002 0.00004 0.00078 D76 -3.13452 0.00001 0.00000 0.00011 0.00011 -3.13441 D77 3.13573 0.00001 0.00001 0.00003 0.00004 3.13578 D78 -0.00306 0.00001 -0.00006 0.00009 0.00003 -0.00303 D79 0.00265 -0.00000 0.00008 -0.00014 -0.00006 0.00259 D80 -3.13614 -0.00000 0.00001 -0.00008 -0.00008 -3.13622 D81 0.00095 -0.00000 -0.00006 -0.00002 -0.00008 0.00087 D82 -3.14065 -0.00000 0.00013 -0.00007 0.00006 -3.14059 D83 3.13609 -0.00000 0.00001 -0.00016 -0.00015 3.13595 D84 -0.00551 -0.00000 0.00020 -0.00020 -0.00000 -0.00552 D85 0.00399 -0.00001 0.00037 -0.00050 -0.00013 0.00386 D86 -3.13735 -0.00000 -0.00100 -0.00001 -0.00102 -3.13837 D87 -3.14118 0.00000 0.00073 -0.00006 0.00067 -3.14050 D88 0.00067 0.00000 -0.00064 0.00043 -0.00021 0.00046 D89 -3.05165 -0.00002 -0.00735 -0.00012 -0.00747 -3.05912 D90 0.08977 -0.00002 -0.00759 -0.00008 -0.00767 0.08211 D91 0.09366 -0.00003 -0.00773 -0.00058 -0.00831 0.08534 D92 -3.04811 -0.00003 -0.00796 -0.00054 -0.00851 -3.05661 D93 -3.14133 0.00000 -0.00013 0.00013 0.00000 -3.14132 D94 -0.00077 0.00000 -0.00006 0.00008 0.00002 -0.00075 D95 -0.00255 0.00000 -0.00006 0.00007 0.00002 -0.00254 D96 3.13800 0.00001 0.00001 0.00003 0.00004 3.13803 D97 3.13960 0.00000 0.00012 -0.00005 0.00006 3.13966 D98 -0.00094 -0.00000 0.00006 -0.00001 0.00005 -0.00090 D99 -0.00198 -0.00000 -0.00006 -0.00001 -0.00008 -0.00206 D100 3.14066 -0.00000 -0.00013 0.00003 -0.00009 3.14057 D101 -3.13849 -0.00001 -0.00047 -0.00006 -0.00053 -3.13902 D102 0.00967 -0.00001 -0.00102 -0.00001 -0.00102 0.00865 D103 0.00327 -0.00000 -0.00024 -0.00010 -0.00034 0.00293 D104 -3.13175 -0.00000 -0.00078 -0.00005 -0.00083 -3.13258 D105 3.13953 0.00000 0.00044 0.00004 0.00047 3.14000 D106 -0.00033 0.00000 0.00037 0.00001 0.00038 0.00005 D107 -0.00223 0.00000 0.00021 0.00007 0.00028 -0.00194 D108 3.14110 0.00000 0.00014 0.00005 0.00019 3.14129 D109 -0.00221 0.00000 0.00010 0.00006 0.00016 -0.00205 D110 -3.14027 0.00000 -0.00009 0.00002 -0.00007 -3.14034 D111 3.13290 0.00000 0.00064 0.00001 0.00064 3.13355 D112 -0.00515 0.00000 0.00045 -0.00003 0.00041 -0.00474 D113 0.00014 0.00000 -0.00004 -0.00001 -0.00005 0.00008 D114 -3.14062 -0.00000 -0.00022 0.00002 -0.00020 -3.14082 D115 3.13997 0.00000 0.00003 0.00001 0.00004 3.14001 D116 -0.00078 -0.00000 -0.00015 0.00004 -0.00011 -0.00089 D117 0.00007 0.00000 0.00007 0.00001 0.00008 0.00014 D118 -3.13981 0.00000 0.00005 -0.00005 0.00000 -3.13981 D119 3.13814 0.00000 0.00026 0.00005 0.00031 3.13844 D120 -0.00174 0.00000 0.00024 -0.00001 0.00023 -0.00151 D121 0.00097 -0.00000 -0.00010 -0.00004 -0.00013 0.00083 D122 3.14084 -0.00000 -0.00007 0.00002 -0.00006 3.14079 D123 -3.14147 -0.00000 0.00008 -0.00006 0.00002 -3.14145 D124 -0.00159 0.00000 0.00010 -0.00001 0.00009 -0.00150 Item Value Threshold Converged? Maximum Force 0.000090 0.000002 NO RMS Force 0.000019 0.000001 NO Maximum Displacement 0.039646 0.000006 NO RMS Displacement 0.005977 0.000004 NO Predicted change in Energy=-5.616837D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747886 -1.552362 2.604254 2 9 0 -3.560285 -0.956998 1.728318 3 9 0 -6.919532 -0.962246 -1.520910 4 8 0 -0.781169 0.326339 -1.205722 5 7 0 -2.196322 1.986292 0.817362 6 7 0 1.566313 -1.040861 0.235534 7 7 0 -1.988173 2.729623 -0.290367 8 7 0 -3.813269 3.453719 0.811394 9 7 0 8.668008 0.751526 -1.752153 10 6 0 -1.504079 -0.179539 -0.110509 11 6 0 -0.861986 -1.540350 0.276479 12 6 0 -1.385127 0.815854 1.062996 13 6 0 -2.967725 -0.393959 -0.487244 14 6 0 -0.772375 -2.468677 -0.931414 15 6 0 0.494372 -1.356514 0.890489 16 6 0 -3.929999 -0.774825 0.440727 17 6 0 -3.404059 -0.213209 -1.796981 18 6 0 2.659767 -0.929501 1.063090 19 6 0 -5.260014 -0.972479 0.128847 20 6 0 -4.729769 -0.401043 -2.163215 21 6 0 -3.292864 2.421281 1.450599 22 6 0 2.400504 -1.170203 2.385109 23 6 0 -5.634361 -0.777890 -1.188566 24 6 0 3.957279 -0.573085 0.479989 25 6 0 -2.982927 3.596626 -0.246162 26 6 0 5.124815 -0.539119 1.250187 27 6 0 4.036106 -0.258417 -0.880701 28 6 0 6.336871 -0.197957 0.682692 29 6 0 5.243385 0.083282 -1.459933 30 6 0 6.402392 0.115772 -0.679181 31 6 0 7.652337 0.466671 -1.270548 32 1 0 -1.515112 -1.982205 1.029554 33 1 0 -0.343620 1.119666 1.151131 34 1 0 -1.710676 0.377963 2.001324 35 1 0 -0.100229 -2.045242 -1.673364 36 1 0 -1.753956 -2.606981 -1.381403 37 1 0 -0.390051 -3.441498 -0.627868 38 1 0 -1.027382 1.261786 -1.297073 39 1 0 -2.675281 0.076151 -2.539088 40 1 0 -5.972343 -1.263544 0.885086 41 1 0 -5.060880 -0.259953 -3.181065 42 1 0 -3.660466 1.967392 2.355585 43 1 0 3.075333 -1.144903 3.223209 44 1 0 -3.104942 4.355633 -1.000534 45 1 0 5.091634 -0.786162 2.301646 46 1 0 3.134571 -0.285258 -1.473994 47 1 0 7.233536 -0.175427 1.284650 48 1 0 5.295461 0.325646 -2.511476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436447 0.000000 3 F 8.726655 4.673548 0.000000 4 O 4.514803 4.240169 6.280071 0.000000 5 N 4.937957 3.369450 6.039048 2.975058 0.000000 6 N 2.557790 5.340173 8.666074 3.075244 4.864113 7 N 5.848098 4.487517 6.281913 2.840865 1.350159 8 N 7.005664 4.512115 5.881263 4.800302 2.183551 9 N 9.328158 12.828246 15.683172 9.474509 11.232129 10 C 3.784961 2.865958 5.650575 1.406415 2.455804 11 C 2.830259 3.119127 6.344972 2.384949 3.809227 12 C 3.540292 2.883916 6.361434 2.398223 1.445095 13 C 4.970415 2.361537 4.124099 2.411652 2.821817 14 C 3.956232 4.139057 6.356444 2.808458 4.993254 15 C 1.743450 4.159545 7.806168 2.975416 4.291798 16 C 5.212295 1.351949 3.580567 3.720012 3.281959 17 C 6.197004 3.606295 3.604971 2.742308 3.623703 18 C 2.533463 6.255584 9.921748 4.308675 5.669553 19 C 6.523708 2.334015 2.340043 4.850573 4.314463 20 C 7.352483 4.101318 2.350014 4.127629 4.582746 21 C 5.783461 3.400207 5.781941 4.213483 1.338883 22 C 1.710327 6.000653 10.107586 5.025609 5.792418 23 C 7.464474 3.583586 1.340188 4.977257 4.846087 24 C 3.971359 7.630170 11.066167 5.109156 6.673158 25 C 6.968208 4.996740 6.156716 4.057496 2.083988 26 C 4.692298 8.708283 12.366256 6.454545 7.756551 27 C 4.963023 8.062267 10.996874 4.863508 6.838516 28 C 6.063297 9.981141 13.460023 7.382919 8.809340 29 C 6.277138 9.420814 12.207923 6.034811 8.009791 30 C 6.748115 10.305427 13.391948 7.205909 8.926162 31 C 8.170803 11.693713 14.643901 8.434922 10.181586 32 H 2.790270 2.392081 6.062420 3.296135 4.032126 33 H 3.231514 3.872029 7.397079 2.524990 2.072426 34 H 3.183428 2.297326 6.429189 3.339430 2.055320 35 H 4.388650 4.972696 6.906447 2.511327 5.181755 36 H 4.822541 3.956720 5.422894 3.095406 5.111595 37 H 3.912844 4.666341 7.041188 3.831904 5.900187 38 H 5.127510 4.526764 6.301893 0.971611 2.522333 39 H 6.389374 4.478994 4.486492 2.329833 3.891503 40 H 6.942653 2.573526 2.603222 5.817860 4.982405 41 H 8.299518 5.180705 2.589192 4.749910 5.407284 42 H 5.646599 2.992584 5.850769 4.864805 2.123725 43 H 2.442568 6.804515 11.065141 6.054139 6.586564 44 H 7.921060 5.989827 6.565191 4.655882 3.121556 45 H 4.421175 8.672577 12.605993 6.930304 7.937500 46 H 4.892231 7.451653 10.076979 3.972284 6.231266 47 H 6.760249 10.831171 14.449899 8.407688 9.685743 48 H 7.097750 9.901781 12.322578 6.215337 8.364551 6 7 8 9 10 6 N 0.000000 7 N 5.208406 0.000000 8 N 7.033688 2.251481 0.000000 9 N 7.589310 10.936356 13.025202 0.000000 10 C 3.207635 2.954644 4.402594 10.345687 0.000000 11 C 2.479476 4.452223 5.825541 10.009437 1.553657 12 C 3.583724 2.420283 3.594094 10.440054 1.543396 13 C 4.636635 3.279489 4.148015 11.760205 1.526488 14 C 2.978235 5.376935 6.881801 10.008204 2.539572 15 C 1.295245 4.924831 6.457582 8.845096 2.526078 16 C 5.506571 4.072633 4.246363 12.878208 2.557990 17 C 5.433298 3.596510 4.518566 12.110638 2.540718 18 C 1.375824 6.068310 7.821519 6.844736 4.390602 19 C 6.827503 4.958452 4.706397 14.159808 3.846179 20 C 6.767866 4.563439 4.954539 13.453543 3.829849 21 C 6.088876 2.197329 1.321111 12.494325 3.521516 22 C 2.309388 6.451922 7.903683 7.751876 4.738701 23 C 7.344857 5.138492 5.022224 14.394948 4.310390 24 C 2.448529 6.844687 8.758219 5.378478 5.507268 25 C 6.514131 1.320297 1.352152 12.087469 4.057686 26 C 3.734193 7.978257 9.799216 4.820169 6.776652 27 C 2.821007 6.750468 8.846232 4.820159 5.594020 28 C 4.865045 8.878284 10.787801 3.502026 7.880990 29 C 4.202281 7.788866 9.926820 3.501427 6.886094 30 C 5.055904 8.796873 10.850043 2.586208 7.932394 31 C 6.448304 9.950936 12.029840 1.159601 9.252201 32 H 3.318400 4.916026 5.905793 10.904454 2.132949 33 H 3.025564 2.715591 4.195437 9.474916 2.150892 34 H 3.983683 3.295323 3.911151 11.042882 2.193931 35 H 2.725810 5.317552 7.085144 9.203810 2.809654 36 H 4.011409 5.452023 6.766181 10.956020 2.751378 37 H 3.214947 6.383623 7.831597 10.044597 3.485555 38 H 3.791876 2.022652 4.124484 9.719468 1.926809 39 H 5.190122 3.545389 4.891698 11.390594 2.708337 40 H 7.569864 5.762004 5.188411 15.011843 4.704430 41 H 7.496843 5.170612 5.593534 13.840060 4.699533 42 H 6.392450 3.221587 2.148731 13.051557 3.916752 43 H 3.348756 7.279853 8.626529 7.721962 5.746009 44 H 7.243662 2.096525 2.144355 12.335189 4.891084 45 H 4.094091 8.318831 9.974705 5.620340 7.049107 46 H 2.439848 6.060775 8.214343 5.636596 4.836046 47 H 5.828125 9.795913 11.637292 3.484125 8.848299 48 H 4.829073 7.985221 10.187996 3.483105 7.228664 11 12 13 14 15 11 C 0.000000 12 C 2.538500 0.000000 13 C 2.516271 2.524184 0.000000 14 C 1.526049 3.891179 3.053081 0.000000 15 C 1.500170 2.877751 3.848477 2.482113 0.000000 16 C 3.166340 3.064938 1.390022 3.836990 4.485053 17 C 3.538740 3.648908 1.392290 3.572409 4.871079 18 C 3.659868 4.405386 5.861655 4.257547 2.213835 19 C 4.436995 4.368698 2.443122 4.847852 5.817262 20 C 4.712736 4.803738 2.431816 4.631783 6.126147 21 C 4.793980 2.523310 3.433151 5.994876 5.378532 22 C 3.902200 4.474752 6.137658 4.769960 2.429391 23 C 5.050076 5.066117 2.783919 5.154008 6.497587 24 C 4.919587 5.550707 6.994520 5.287244 3.574073 25 C 5.582121 3.464038 3.997889 6.491842 6.157693 26 C 6.147548 6.652092 8.278220 6.577189 4.715773 27 C 5.193623 5.858479 7.016183 5.292382 4.109357 28 C 7.334206 7.797545 9.379908 7.635633 5.959886 29 C 6.551860 7.130147 8.282283 6.556004 5.490959 30 C 7.511805 8.010664 9.385934 7.630221 6.287781 31 C 8.883418 9.340402 10.683630 8.927880 7.696138 32 H 1.090381 2.801276 2.633113 2.152605 2.109231 33 H 2.847701 1.088488 3.444018 4.170974 2.627095 34 H 2.715748 1.085445 2.892923 4.193414 3.017383 35 H 2.153388 4.162271 3.515131 1.086999 2.720522 36 H 2.163767 4.222193 2.677727 1.088633 3.432221 37 H 2.157529 4.687669 3.993954 1.088436 2.726678 38 H 3.217979 2.428325 2.676237 3.757006 3.735861 39 H 3.718674 3.897007 2.125227 3.561154 4.884796 40 H 5.153909 5.039653 3.415728 5.638412 6.467385 41 H 5.587910 5.716692 3.414078 5.322656 6.974297 42 H 4.945546 2.859020 3.759993 6.230902 5.518834 43 H 4.933769 5.329802 7.130913 5.815335 3.485358 44 H 6.436166 4.443643 4.779218 7.212272 7.011394 45 H 6.333695 6.785952 8.537271 6.904356 4.842674 46 H 4.540031 5.298720 6.182516 4.508430 3.702570 47 H 8.271451 8.678313 10.356306 8.617688 6.853223 48 H 7.012046 7.592589 8.537891 6.864653 6.119925 16 17 18 19 20 16 C 0.000000 17 C 2.366297 0.000000 18 C 6.620896 6.742631 0.000000 19 C 1.380318 2.780265 7.974810 0.000000 20 C 2.749520 1.388133 8.080443 2.421002 0.000000 21 C 3.411872 4.183262 6.841909 4.139362 4.805191 22 C 6.634170 7.217941 1.368535 7.988326 8.492329 23 C 2.357850 2.379764 8.595667 1.383321 1.382115 24 C 7.889955 7.713846 1.466485 9.232622 9.081901 25 C 4.525300 4.134880 7.351188 5.118836 4.765281 26 C 9.093977 9.062734 2.502771 10.454180 10.429918 27 C 8.091457 7.496511 2.474467 9.378002 8.860347 28 C 10.285910 10.051604 3.768416 11.635909 11.428515 29 C 9.407435 8.659088 3.750528 10.675216 10.009644 30 C 10.430995 9.875434 4.258561 11.740908 11.242529 31 C 11.773711 11.089782 5.685148 13.067450 12.444530 32 H 2.763360 3.832332 4.305685 3.981847 4.798736 33 H 4.117752 4.453562 3.636917 5.439951 5.704012 34 H 2.947842 4.200494 4.657308 4.234107 5.202418 35 H 4.555269 3.779804 4.043592 5.569754 4.937204 36 H 3.378182 2.936952 5.316995 4.152697 3.785875 37 H 4.558977 4.568689 4.297774 5.512278 5.516775 38 H 3.948787 2.841499 4.895628 4.994033 4.150045 39 H 3.343318 1.079615 6.515348 3.859837 2.142408 40 H 2.146502 3.859115 8.640405 1.078902 3.402946 41 H 3.829016 2.159381 8.835697 3.391587 1.079610 42 H 3.355455 4.697294 7.071625 4.019920 5.212720 43 H 7.546776 8.249418 2.210251 8.892852 9.512440 44 H 5.392546 4.647378 8.088452 5.857356 5.159250 45 H 9.211569 9.450071 2.732864 10.578866 10.795521 46 H 7.335801 6.547000 2.660316 8.573823 7.895333 47 H 11.211422 11.075031 4.640806 12.572190 12.452283 48 H 9.748622 8.745428 4.615170 10.957850 10.057564 21 22 23 24 25 21 C 0.000000 22 C 6.796065 0.000000 23 C 4.762614 8.802506 0.000000 24 C 7.903979 2.531714 9.737843 0.000000 25 C 2.087222 7.656865 5.201405 8.128976 0.000000 26 C 8.925326 3.017976 11.034690 1.399106 9.223824 27 C 8.144295 3.764580 9.689302 1.398824 8.033108 28 C 10.009090 4.397553 12.130471 2.417492 10.105458 29 C 9.316919 4.943434 10.915155 2.418302 9.027128 30 C 10.190649 5.201798 12.080626 2.792271 10.019385 31 C 11.446508 6.604916 13.345111 4.218877 11.133500 32 H 4.767428 4.222432 4.831008 5.677562 5.908070 33 H 3.237580 3.781060 6.088254 4.670500 3.879911 34 H 2.642302 4.409752 5.187166 5.945139 4.126694 35 H 6.316794 4.846706 5.698054 4.823645 6.494423 36 H 5.972595 5.788824 4.294217 6.341902 6.425253 37 H 6.864293 4.692975 5.908636 5.324888 7.510253 38 H 3.745202 5.587793 5.039475 5.601031 3.221808 39 H 4.668902 7.180857 3.362952 7.316228 4.212588 40 H 4.591007 8.506665 2.156415 9.961839 5.817008 41 H 5.636240 9.353240 2.137099 9.737996 5.273020 42 H 1.077101 6.825008 4.898351 8.246328 3.143653 43 H 7.510908 1.076312 9.770221 2.937697 8.439263 44 H 3.128113 8.503375 5.725939 8.738374 1.077059 45 H 9.017304 2.719676 11.279567 2.156524 9.534081 46 H 7.562441 4.026742 8.787396 2.139566 7.348495 47 H 10.843225 5.055570 13.117261 3.396979 10.997631 48 H 9.687572 5.881741 11.064759 3.398133 9.184915 26 27 28 29 30 26 C 0.000000 27 C 2.409308 0.000000 28 C 1.381132 2.782333 0.000000 29 C 2.783198 1.381952 2.421910 0.000000 30 C 2.404900 2.404150 1.399077 1.397829 0.000000 31 C 3.708650 3.708754 2.446901 2.446610 1.426607 32 H 6.798515 6.118541 8.059622 7.492734 8.367088 33 H 5.715344 5.020902 6.825286 6.253509 7.061623 34 H 6.937520 6.460384 8.175176 7.773423 8.548434 35 H 6.173867 4.574968 7.099277 5.755900 6.924050 36 H 7.649758 6.268275 8.690534 7.497097 8.627428 37 H 6.508812 5.457729 7.582191 6.697165 7.667731 38 H 6.897921 5.303140 7.764184 6.382626 7.542989 39 H 8.693599 6.921337 9.574649 7.991865 9.266336 40 H 11.126769 10.212607 12.356909 11.537141 12.549243 41 H 11.111359 9.383327 12.034999 10.452654 11.739131 42 H 9.202482 8.640891 10.365041 9.868466 10.672367 43 H 2.908637 4.307090 4.241294 5.304782 5.280840 44 H 9.836323 8.502846 10.616792 9.389281 10.414850 45 H 1.080601 3.394111 2.125468 3.863734 3.378890 46 H 3.383293 1.079574 3.861818 2.140821 3.386916 47 H 2.140132 3.862537 1.080217 3.400054 2.152261 48 H 3.863554 2.141618 3.400207 1.080368 2.150965 31 32 33 34 35 31 C 0.000000 32 H 9.763687 0.000000 33 H 8.380110 3.317948 0.000000 34 H 9.918620 2.559879 1.772510 0.000000 35 H 8.159304 3.051497 4.248959 4.687088 0.000000 36 H 9.896361 2.502020 4.721300 4.511608 1.770763 37 H 8.964755 2.478375 4.896040 4.821305 1.768217 38 H 8.716102 4.021760 2.545866 3.482450 3.455089 39 H 10.412559 4.279956 4.488127 4.651547 3.446836 40 H 13.902241 4.517106 6.118251 4.701312 6.452785 41 H 12.876488 5.767836 6.551627 6.203866 5.483473 42 H 11.974160 4.686174 3.629163 2.540367 6.708871 43 H 6.613621 5.156102 4.594672 5.168947 5.905187 44 H 11.441852 6.842296 4.767185 5.174648 7.102972 45 H 4.570269 6.833582 5.873487 6.907736 6.658937 46 H 4.584429 5.546795 4.578526 5.999510 3.687984 47 H 2.667718 8.936911 7.688198 8.989928 8.125895 48 H 2.667331 8.015546 6.770848 8.333910 5.952900 36 37 38 39 40 36 H 0.000000 37 H 1.767617 0.000000 38 H 3.937306 4.793215 0.000000 39 H 3.064028 4.609652 2.379896 0.000000 40 H 4.973589 6.180169 5.965882 4.938661 0.000000 41 H 4.436560 6.201426 4.704702 2.493227 4.286204 42 H 6.206831 6.989471 4.557733 5.339027 4.236282 43 H 6.830971 5.666925 6.561812 8.231926 9.345658 44 H 7.102691 8.264670 3.738460 4.567902 6.584277 45 H 7.983880 6.758827 7.388317 9.192457 11.164503 46 H 5.412640 4.806324 4.443704 5.917722 9.458234 47 H 9.684798 8.511406 8.773462 10.623979 13.256655 48 H 7.718267 7.075620 6.506110 7.974694 11.875418 41 42 43 44 45 41 H 0.000000 42 H 6.129985 0.000000 43 H 10.392104 7.470619 0.000000 44 H 5.466630 4.156421 9.289333 0.000000 45 H 11.550349 9.175197 2.245762 10.223811 0.000000 46 H 8.371389 8.118660 4.775585 7.790607 4.282109 47 H 13.080613 11.154276 4.689195 11.516801 2.448473 48 H 10.394473 10.324352 6.322824 9.438777 4.944068 46 47 48 46 H 0.000000 47 H 4.942033 0.000000 48 H 2.473664 4.291595 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900567 0.0619943 0.0603154 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.2833751430 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2435590755 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.chk" B after Tr= 0.000064 -0.000462 -0.000153 Rot= 1.000000 -0.000048 -0.000011 0.000028 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 245. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1610 987. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 245. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3642 236. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946236 A.U. after 8 cycles NFock= 8 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 -0.000005928 -0.000011531 -0.000090797 2 9 -0.000010860 -0.000003641 -0.000016927 3 9 -0.000069926 -0.000009190 -0.000023253 4 8 -0.000013317 0.000015690 -0.000042814 5 7 -0.000049512 0.000078678 0.000073760 6 7 0.000056530 0.000029238 -0.000007482 7 7 -0.000015142 0.000030597 -0.000003923 8 7 0.000004501 0.000024279 -0.000025816 9 7 -0.000022141 -0.000002056 0.000033581 10 6 -0.000022774 -0.000113693 0.000047016 11 6 -0.000010293 0.000070266 -0.000027643 12 6 0.000010948 -0.000041073 0.000011555 13 6 0.000028017 0.000008634 -0.000089554 14 6 0.000006599 0.000009715 0.000036569 15 6 -0.000011527 -0.000027632 0.000074792 16 6 0.000024223 -0.000001156 0.000042542 17 6 0.000054051 0.000003099 0.000071281 18 6 0.000001110 0.000022956 -0.000024024 19 6 -0.000072903 -0.000009685 -0.000041803 20 6 -0.000049617 -0.000006673 -0.000008266 21 6 0.000065293 -0.000084806 -0.000016640 22 6 -0.000005445 -0.000028166 0.000027352 23 6 0.000121629 0.000014047 0.000054334 24 6 -0.000023180 -0.000005417 -0.000041563 25 6 -0.000006184 -0.000003469 -0.000007440 26 6 -0.000012254 0.000015221 -0.000023938 27 6 -0.000008903 -0.000030062 0.000085248 28 6 -0.000018967 0.000004718 -0.000046605 29 6 0.000038728 0.000010001 0.000000345 30 6 -0.000000327 -0.000007036 0.000060081 31 6 0.000043703 0.000020368 -0.000077814 32 1 0.000009775 -0.000005964 0.000013795 33 1 0.000006493 -0.000009556 -0.000014401 34 1 -0.000004109 0.000007236 0.000015435 35 1 -0.000007375 0.000005532 0.000001571 36 1 -0.000019676 -0.000001096 -0.000019182 37 1 0.000002087 -0.000008909 -0.000004812 38 1 0.000005013 0.000012130 -0.000008762 39 1 -0.000002182 -0.000000311 -0.000012932 40 1 0.000013068 -0.000001840 -0.000001161 41 1 0.000004739 0.000002983 0.000009627 42 1 -0.000011132 0.000006338 0.000013900 43 1 -0.000007370 -0.000000039 -0.000005137 44 1 -0.000006954 0.000007710 0.000006647 45 1 0.000001264 0.000002641 0.000009719 46 1 -0.000012699 0.000004563 -0.000009123 47 1 0.000000748 0.000001737 -0.000005361 48 1 0.000002176 0.000004623 0.000008023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121629 RMS 0.000033658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079199 RMS 0.000018160 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= -5.88D-07 DEPred=-5.62D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.78D-02 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00144 0.00372 0.00451 0.00543 0.00742 Eigenvalues --- 0.00976 0.01085 0.01332 0.01573 0.01745 Eigenvalues --- 0.01750 0.01788 0.01821 0.01855 0.02042 Eigenvalues --- 0.02111 0.02121 0.02181 0.02187 0.02215 Eigenvalues --- 0.02223 0.02226 0.02235 0.02239 0.02255 Eigenvalues --- 0.02261 0.02285 0.02290 0.02315 0.02319 Eigenvalues --- 0.02332 0.02394 0.02470 0.02529 0.02585 Eigenvalues --- 0.02667 0.03234 0.04000 0.04917 0.04989 Eigenvalues --- 0.05529 0.05686 0.05747 0.05802 0.06133 Eigenvalues --- 0.06738 0.07048 0.08049 0.09306 0.12795 Eigenvalues --- 0.15529 0.15898 0.15972 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16004 0.16004 Eigenvalues --- 0.16009 0.16046 0.16174 0.16498 0.16856 Eigenvalues --- 0.17972 0.18724 0.19058 0.22026 0.22401 Eigenvalues --- 0.22542 0.22839 0.23364 0.23611 0.24182 Eigenvalues --- 0.24426 0.24590 0.24851 0.24975 0.25000 Eigenvalues --- 0.25045 0.25339 0.25592 0.25818 0.26563 Eigenvalues --- 0.28018 0.28238 0.29049 0.29853 0.30450 Eigenvalues --- 0.32024 0.32608 0.33424 0.34352 0.34920 Eigenvalues --- 0.34974 0.35051 0.35091 0.35371 0.35892 Eigenvalues --- 0.35912 0.35933 0.35957 0.36028 0.36093 Eigenvalues --- 0.36170 0.36264 0.36365 0.36480 0.36593 Eigenvalues --- 0.36661 0.40828 0.41705 0.42156 0.42902 Eigenvalues --- 0.43510 0.44947 0.46035 0.46198 0.46931 Eigenvalues --- 0.47342 0.47880 0.48002 0.48224 0.48540 Eigenvalues --- 0.48863 0.49272 0.49849 0.51521 0.53117 Eigenvalues --- 0.53667 0.54671 0.55950 0.58053 0.61729 Eigenvalues --- 0.65687 0.68449 1.29543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-5.76728189D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.52433 -0.09875 -0.29611 -0.29071 0.10080 RFO-DIIS coefs: -0.02325 0.03082 0.01893 0.03393 0.00000 Iteration 1 RMS(Cart)= 0.00248834 RMS(Int)= 0.00000206 Iteration 2 RMS(Cart)= 0.00000384 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29464 -0.00008 0.00026 -0.00031 -0.00005 3.29460 R2 3.23205 -0.00002 -0.00019 0.00006 -0.00013 3.23192 R3 2.55481 -0.00002 0.00004 -0.00004 0.00000 2.55481 R4 2.53259 0.00007 -0.00000 0.00009 0.00008 2.53267 R5 2.65774 0.00005 -0.00009 0.00011 0.00002 2.65776 R6 1.83608 0.00001 -0.00003 0.00003 -0.00000 1.83607 R7 2.55143 0.00004 -0.00012 0.00010 -0.00001 2.55142 R8 2.73083 0.00006 -0.00003 0.00011 0.00008 2.73091 R9 2.53012 -0.00006 0.00002 -0.00008 -0.00005 2.53007 R10 2.44766 0.00005 0.00001 0.00004 0.00004 2.44770 R11 2.59993 -0.00001 0.00017 -0.00008 0.00009 2.60002 R12 2.49500 -0.00001 -0.00001 -0.00001 -0.00002 2.49498 R13 2.49654 0.00004 0.00005 -0.00000 0.00005 2.49659 R14 2.55520 -0.00002 0.00012 -0.00008 0.00004 2.55523 R15 2.19133 -0.00003 0.00007 -0.00006 0.00001 2.19134 R16 2.93599 -0.00005 0.00009 -0.00017 -0.00009 2.93590 R17 2.91660 0.00004 -0.00007 0.00009 0.00002 2.91662 R18 2.88464 -0.00003 -0.00004 -0.00003 -0.00007 2.88457 R19 2.88382 -0.00002 -0.00008 -0.00000 -0.00008 2.88373 R20 2.83491 0.00001 -0.00007 0.00005 -0.00002 2.83489 R21 2.06052 0.00001 -0.00008 0.00006 -0.00002 2.06050 R22 2.05694 0.00000 -0.00002 0.00002 0.00000 2.05695 R23 2.05119 0.00001 0.00001 0.00001 0.00002 2.05121 R24 2.62676 0.00003 -0.00013 0.00011 -0.00002 2.62674 R25 2.63105 -0.00006 0.00017 -0.00016 0.00001 2.63106 R26 2.05413 -0.00001 0.00006 -0.00004 0.00001 2.05414 R27 2.05722 0.00003 -0.00003 0.00006 0.00003 2.05725 R28 2.05685 0.00001 0.00000 0.00001 0.00001 2.05686 R29 2.60842 0.00003 0.00002 0.00004 0.00006 2.60848 R30 2.62319 0.00002 -0.00010 0.00008 -0.00002 2.62317 R31 2.04018 0.00001 -0.00001 0.00001 0.00000 2.04018 R32 2.58616 0.00002 -0.00004 0.00004 0.00001 2.58616 R33 2.77125 -0.00001 -0.00005 0.00002 -0.00004 2.77122 R34 2.61410 -0.00004 -0.00004 -0.00004 -0.00008 2.61402 R35 2.03883 -0.00001 0.00001 -0.00002 -0.00001 2.03882 R36 2.61182 -0.00002 0.00012 -0.00009 0.00003 2.61185 R37 2.04017 -0.00001 0.00001 -0.00002 -0.00001 2.04016 R38 2.03543 0.00001 -0.00003 0.00003 0.00000 2.03543 R39 2.03393 -0.00001 0.00000 -0.00001 -0.00001 2.03392 R40 2.64393 -0.00001 0.00008 -0.00004 0.00003 2.64396 R41 2.64339 -0.00006 0.00002 -0.00008 -0.00006 2.64333 R42 2.03535 0.00001 -0.00002 0.00002 -0.00000 2.03534 R43 2.60996 0.00001 0.00005 -0.00003 0.00002 2.60998 R44 2.04204 0.00001 -0.00007 0.00006 -0.00001 2.04203 R45 2.61151 0.00004 -0.00000 0.00005 0.00005 2.61156 R46 2.04010 0.00002 -0.00003 0.00003 0.00000 2.04010 R47 2.64387 -0.00004 0.00001 -0.00006 -0.00004 2.64383 R48 2.04131 -0.00000 -0.00003 0.00002 -0.00002 2.04130 R49 2.64151 -0.00002 0.00006 -0.00006 -0.00001 2.64151 R50 2.04160 -0.00001 -0.00004 0.00001 -0.00003 2.04157 R51 2.69590 0.00004 -0.00009 0.00011 0.00002 2.69591 A1 1.56025 0.00002 -0.00008 0.00009 0.00000 1.56025 A2 1.86426 0.00002 -0.00005 0.00008 0.00003 1.86429 A3 2.09304 0.00001 -0.00014 0.00009 -0.00005 2.09299 A4 1.91286 -0.00000 0.00001 0.00001 0.00002 1.91288 A5 2.26854 -0.00001 0.00021 -0.00017 0.00004 2.26858 A6 1.95338 -0.00001 -0.00007 0.00003 -0.00004 1.95333 A7 1.79047 0.00001 -0.00004 0.00002 -0.00003 1.79044 A8 1.79171 0.00001 -0.00020 0.00013 -0.00007 1.79164 A9 1.87191 0.00001 0.00003 -0.00001 0.00002 1.87193 A10 1.89706 0.00000 -0.00001 -0.00003 -0.00004 1.89701 A11 1.92963 -0.00003 0.00007 -0.00014 -0.00008 1.92956 A12 1.92159 -0.00002 -0.00006 0.00002 -0.00003 1.92156 A13 1.91209 0.00000 -0.00017 0.00014 -0.00003 1.91206 A14 1.93065 0.00002 0.00014 0.00001 0.00016 1.93081 A15 1.93899 -0.00002 0.00020 -0.00013 0.00006 1.93905 A16 1.94795 0.00001 -0.00001 0.00012 0.00011 1.94806 A17 1.85398 0.00001 -0.00033 0.00022 -0.00011 1.85386 A18 1.92348 0.00002 -0.00014 0.00019 0.00005 1.92353 A19 1.91275 -0.00000 0.00014 -0.00015 -0.00001 1.91274 A20 1.88446 -0.00002 0.00015 -0.00026 -0.00012 1.88434 A21 1.92821 0.00004 -0.00014 0.00016 0.00002 1.92823 A22 1.90161 -0.00001 -0.00012 0.00008 -0.00004 1.90157 A23 1.88108 -0.00002 0.00018 -0.00019 -0.00001 1.88107 A24 1.89159 -0.00003 -0.00008 -0.00005 -0.00013 1.89146 A25 1.95410 0.00000 0.00026 -0.00009 0.00017 1.95428 A26 1.90666 0.00001 -0.00011 0.00008 -0.00002 1.90663 A27 2.13827 0.00002 -0.00005 0.00003 -0.00002 2.13825 A28 2.11113 -0.00002 0.00011 -0.00007 0.00004 2.11117 A29 2.03379 0.00000 -0.00006 0.00004 -0.00002 2.03377 A30 1.91729 -0.00001 0.00015 -0.00012 0.00003 1.91733 A31 1.92998 0.00001 0.00003 0.00001 0.00004 1.93002 A32 1.92153 0.00001 -0.00009 0.00009 0.00000 1.92153 A33 1.90169 -0.00000 -0.00002 -0.00003 -0.00006 1.90164 A34 1.89792 0.00000 -0.00005 0.00004 -0.00000 1.89792 A35 1.89489 -0.00000 -0.00002 0.00001 -0.00001 1.89487 A36 1.98678 0.00000 0.00003 -0.00001 0.00002 1.98680 A37 2.11768 -0.00006 -0.00003 -0.00017 -0.00020 2.11748 A38 2.17872 0.00006 -0.00000 0.00018 0.00018 2.17890 A39 2.07536 0.00001 -0.00011 0.00008 -0.00004 2.07532 A40 2.04811 -0.00001 -0.00002 -0.00000 -0.00003 2.04809 A41 2.15969 -0.00001 0.00014 -0.00007 0.00006 2.15975 A42 2.12931 -0.00000 -0.00003 0.00000 -0.00002 2.12928 A43 2.05994 0.00001 0.00005 0.00003 0.00008 2.06002 A44 2.09392 -0.00001 -0.00003 -0.00003 -0.00006 2.09387 A45 2.00012 -0.00000 -0.00005 0.00000 -0.00005 2.00006 A46 2.07567 -0.00000 0.00014 -0.00006 0.00008 2.07575 A47 2.20740 0.00001 -0.00009 0.00006 -0.00003 2.20737 A48 2.04406 -0.00001 -0.00007 0.00000 -0.00007 2.04399 A49 2.11347 -0.00000 0.00001 -0.00003 -0.00002 2.11345 A50 2.12565 0.00002 0.00006 0.00003 0.00009 2.12574 A51 2.06679 0.00000 0.00003 -0.00002 0.00001 2.06681 A52 2.12229 -0.00000 -0.00005 0.00002 -0.00003 2.12226 A53 2.09410 0.00000 0.00001 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D42 -2.94914 -0.00000 -0.00009 0.00001 -0.00008 -2.94922 D43 1.25179 -0.00001 0.00019 -0.00016 0.00003 1.25182 D44 -0.85241 -0.00000 0.00022 -0.00018 0.00004 -0.85236 D45 -0.83327 0.00001 -0.00025 0.00021 -0.00004 -0.83330 D46 -2.91552 0.00001 0.00003 0.00005 0.00008 -2.91545 D47 1.26347 0.00001 0.00006 0.00003 0.00009 1.26355 D48 -3.04025 -0.00000 -0.00027 0.00021 -0.00006 -3.04032 D49 0.10107 -0.00000 0.00005 -0.00007 -0.00003 0.10104 D50 1.18355 -0.00000 -0.00025 0.00022 -0.00003 1.18353 D51 -1.95831 -0.00000 0.00007 -0.00006 0.00001 -1.95830 D52 -0.93793 -0.00000 -0.00015 0.00009 -0.00007 -0.93800 D53 2.20339 -0.00000 0.00016 -0.00020 -0.00003 2.20336 D54 1.12560 0.00000 0.00013 0.00004 0.00017 1.12577 D55 -0.97404 0.00001 0.00004 0.00015 0.00019 -0.97385 D56 -3.06794 0.00000 0.00011 0.00007 0.00018 -3.06776 D57 -1.04274 -0.00001 0.00011 -0.00016 -0.00006 -1.04279 D58 3.14081 -0.00001 0.00002 -0.00005 -0.00003 3.14077 D59 1.04690 -0.00001 0.00009 -0.00013 -0.00004 1.04686 D60 -3.11419 0.00000 -0.00008 0.00014 0.00006 -3.11413 D61 1.06936 0.00001 -0.00016 0.00024 0.00008 1.06944 D62 -1.02455 0.00000 -0.00009 0.00017 0.00008 -1.02447 D63 1.84079 0.00002 0.00142 0.00016 0.00158 1.84238 D64 -1.29513 0.00002 0.00130 0.00023 0.00152 -1.29361 D65 -2.27923 0.00001 0.00157 0.00021 0.00178 -2.27745 D66 0.86803 0.00001 0.00144 0.00028 0.00172 0.86975 D67 -0.19055 0.00001 0.00174 -0.00002 0.00173 -0.18882 D68 2.95671 0.00001 0.00162 0.00005 0.00167 2.95838 D69 0.00567 -0.00000 0.00030 -0.00027 0.00003 0.00571 D70 3.13874 -0.00000 0.00030 -0.00023 0.00006 3.13881 D71 -3.13566 -0.00000 -0.00000 0.00000 -0.00000 -3.13566 D72 -0.00260 0.00000 -0.00001 0.00004 0.00003 -0.00257 D73 -3.14056 0.00000 -0.00027 0.00024 -0.00002 -3.14058 D74 0.00743 0.00000 -0.00031 0.00030 -0.00000 0.00743 D75 0.00078 0.00000 0.00004 -0.00002 0.00001 0.00080 D76 -3.13441 0.00000 -0.00001 0.00004 0.00003 -3.13438 D77 3.13578 -0.00000 0.00002 -0.00003 -0.00001 3.13577 D78 -0.00303 0.00000 -0.00001 0.00000 -0.00001 -0.00304 D79 0.00259 -0.00000 0.00002 -0.00006 -0.00004 0.00255 D80 -3.13622 -0.00000 -0.00000 -0.00003 -0.00004 -3.13625 D81 0.00087 -0.00000 -0.00008 0.00004 -0.00004 0.00083 D82 -3.14059 -0.00000 0.00015 -0.00010 0.00004 -3.14054 D83 3.13595 -0.00000 -0.00004 -0.00002 -0.00006 3.13588 D84 -0.00552 -0.00000 0.00019 -0.00016 0.00003 -0.00549 D85 0.00386 -0.00000 0.00003 0.00008 0.00011 0.00396 D86 -3.13837 0.00000 -0.00068 0.00022 -0.00045 -3.13882 D87 -3.14050 0.00000 0.00027 0.00011 0.00038 -3.14012 D88 0.00046 0.00000 -0.00043 0.00026 -0.00017 0.00029 D89 -3.05912 -0.00001 -0.00419 -0.00025 -0.00444 -3.06357 D90 0.08211 -0.00001 -0.00440 -0.00005 -0.00446 0.07765 D91 0.08534 -0.00002 -0.00445 -0.00028 -0.00473 0.08061 D92 -3.05661 -0.00002 -0.00465 -0.00009 -0.00474 -3.06136 D93 -3.14132 0.00000 -0.00009 0.00008 -0.00001 -3.14133 D94 -0.00075 0.00000 -0.00007 0.00008 0.00001 -0.00075 D95 -0.00254 0.00000 -0.00006 0.00005 -0.00001 -0.00255 D96 3.13803 0.00000 -0.00004 0.00005 0.00000 3.13804 D97 3.13966 0.00000 0.00012 -0.00007 0.00005 3.13971 D98 -0.00090 -0.00000 0.00010 -0.00007 0.00003 -0.00086 D99 -0.00206 0.00000 -0.00011 0.00007 -0.00004 -0.00210 D100 3.14057 -0.00000 -0.00012 0.00007 -0.00005 3.14051 D101 -3.13902 -0.00000 -0.00033 0.00007 -0.00026 -3.13928 D102 0.00865 -0.00000 -0.00061 0.00007 -0.00054 0.00811 D103 0.00293 -0.00000 -0.00012 -0.00013 -0.00024 0.00269 D104 -3.13258 -0.00000 -0.00040 -0.00013 -0.00053 -3.13311 D105 3.14000 0.00000 0.00029 -0.00009 0.00020 3.14020 D106 0.00005 0.00000 0.00028 -0.00008 0.00020 0.00025 D107 -0.00194 0.00000 0.00009 0.00010 0.00018 -0.00176 D108 3.14129 0.00000 0.00007 0.00011 0.00019 3.14148 D109 -0.00205 0.00000 0.00006 0.00007 0.00013 -0.00192 D110 -3.14034 0.00000 -0.00004 0.00002 -0.00002 -3.14036 D111 3.13355 0.00000 0.00034 0.00007 0.00041 3.13395 D112 -0.00474 0.00000 0.00023 0.00002 0.00026 -0.00448 D113 0.00008 0.00000 -0.00000 -0.00001 -0.00001 0.00007 D114 -3.14082 0.00000 -0.00011 0.00004 -0.00007 -3.14089 D115 3.14001 -0.00000 0.00002 -0.00003 -0.00001 3.14000 D116 -0.00089 -0.00000 -0.00010 0.00002 -0.00008 -0.00096 D117 0.00014 0.00000 0.00003 0.00002 0.00005 0.00019 D118 -3.13981 -0.00000 0.00001 -0.00003 -0.00003 -3.13984 D119 3.13844 0.00000 0.00013 0.00006 0.00020 3.13864 D120 -0.00151 0.00000 0.00011 0.00002 0.00012 -0.00139 D121 0.00083 -0.00000 -0.00006 -0.00005 -0.00011 0.00072 D122 3.14079 -0.00000 -0.00003 0.00000 -0.00003 3.14076 D123 -3.14145 -0.00000 0.00005 -0.00010 -0.00005 -3.14150 D124 -0.00150 -0.00000 0.00008 -0.00005 0.00003 -0.00146 Item Value Threshold Converged? Maximum Force 0.000079 0.000002 NO RMS Force 0.000018 0.000001 NO Maximum Displacement 0.015261 0.000006 NO RMS Displacement 0.002489 0.000004 NO Predicted change in Energy=-2.866769D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747814 -1.556593 2.602670 2 9 0 -3.559586 -0.956818 1.728585 3 9 0 -6.920574 -0.961071 -1.518881 4 8 0 -0.781694 0.325565 -1.206889 5 7 0 -2.194830 1.986194 0.817028 6 7 0 1.565889 -1.040861 0.234728 7 7 0 -1.986640 2.729621 -0.290620 8 7 0 -3.810931 3.454586 0.811985 9 7 0 8.668011 0.754522 -1.749808 10 6 0 -1.504160 -0.180038 -0.111244 11 6 0 -0.862398 -1.541056 0.275383 12 6 0 -1.384041 0.815322 1.062184 13 6 0 -2.968031 -0.393943 -0.487248 14 6 0 -0.773373 -2.469298 -0.932562 15 6 0 0.494080 -1.357864 0.889293 16 6 0 -3.929944 -0.774522 0.441196 17 6 0 -3.405005 -0.213046 -1.796759 18 6 0 2.659383 -0.930474 1.062437 19 6 0 -5.260218 -0.971817 0.130056 20 6 0 -4.730967 -0.400462 -2.162258 21 6 0 -3.290918 2.421611 1.450698 22 6 0 2.400192 -1.173396 2.384068 23 6 0 -5.635153 -0.777083 -1.187123 24 6 0 3.956854 -0.573028 0.479921 25 6 0 -2.980864 3.597186 -0.245852 26 6 0 5.123454 -0.534885 1.251368 27 6 0 4.036765 -0.261624 -0.881422 28 6 0 6.335591 -0.193111 0.684383 29 6 0 5.244117 0.080723 -1.460178 30 6 0 6.402176 0.117184 -0.678201 31 6 0 7.652202 0.468729 -1.269035 32 1 0 -1.515542 -1.982722 1.028536 33 1 0 -0.342321 1.118641 1.149522 34 1 0 -1.709102 0.377722 2.000829 35 1 0 -0.101164 -2.046117 -1.674609 36 1 0 -1.755078 -2.607155 -1.382461 37 1 0 -0.391431 -3.442319 -0.629148 38 1 0 -1.027444 1.261155 -1.298004 39 1 0 -2.676589 0.076071 -2.539316 40 1 0 -5.972178 -1.262701 0.886704 41 1 0 -5.062562 -0.259300 -3.179934 42 1 0 -3.658454 1.967664 2.355682 43 1 0 3.075038 -1.149619 3.222191 44 1 0 -3.102721 4.356457 -0.999981 45 1 0 5.089532 -0.778856 2.303515 46 1 0 3.136012 -0.291476 -1.475760 47 1 0 7.231460 -0.167351 1.287382 48 1 0 5.296936 0.320468 -2.512269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435926 0.000000 3 F 8.726167 4.673574 0.000000 4 O 4.516043 4.240070 6.280018 0.000000 5 N 4.939536 3.369691 6.039495 2.975043 0.000000 6 N 2.557807 5.339397 8.666116 3.075146 4.862628 7 N 5.849785 4.487893 6.282797 2.840937 1.350152 8 N 7.007183 4.512629 5.882249 4.800302 2.183570 9 N 9.328174 12.827393 15.684405 9.475003 11.229736 10 C 3.785712 2.865856 5.650575 1.406424 2.455866 11 C 2.830068 3.118966 6.344861 2.384936 3.809232 12 C 3.541734 2.884019 6.361656 2.398203 1.445138 13 C 4.970598 2.361500 4.124136 2.411564 2.822061 14 C 3.955364 4.139116 6.356619 2.808306 4.993298 15 C 1.743426 4.159020 7.806013 2.975820 4.291641 16 C 5.212007 1.351949 3.580583 3.719926 3.282289 17 C 6.197257 3.606264 3.604994 2.742227 3.623957 18 C 2.533464 6.254600 9.921679 4.309116 5.668383 19 C 6.523207 2.334024 2.340062 4.850547 4.314900 20 C 7.352429 4.101259 2.350020 4.127542 4.583040 21 C 5.784851 3.400469 5.782330 4.213358 1.338856 22 C 1.710258 5.999626 10.107164 5.026554 5.792483 23 C 7.464076 3.583523 1.340232 4.977177 4.846457 24 C 3.971322 7.629110 11.066355 5.109465 6.671317 25 C 6.969831 4.997226 6.157891 4.057517 2.083952 26 C 4.692135 8.706374 12.365862 6.454004 7.752534 27 C 4.963169 8.062256 10.998130 4.865004 6.838874 28 C 6.063181 9.979385 13.459942 7.382525 8.805400 29 C 6.277283 9.420715 12.209360 6.036099 8.009646 30 C 6.748145 10.304503 13.392723 7.206311 8.923980 31 C 8.170839 11.692822 14.644881 8.435340 10.179313 32 H 2.789670 2.391790 6.061970 3.296035 4.032179 33 H 3.233714 3.872161 7.397228 2.524815 2.072436 34 H 3.184372 2.297696 6.429632 3.339500 2.055359 35 H 4.388110 4.972825 6.906948 2.511327 5.181818 36 H 4.821764 3.957077 5.423149 3.095020 5.111750 37 H 3.911328 4.666243 7.041159 3.831845 5.900206 38 H 5.128986 4.526741 6.302068 0.971609 2.522267 39 H 6.390003 4.479009 4.486464 2.329857 3.891748 40 H 6.941844 2.573505 2.603321 5.817804 4.982823 41 H 8.299514 5.180640 2.589168 4.749822 5.407572 42 H 5.647707 2.992595 5.850740 4.864581 2.123675 43 H 2.442419 6.803401 11.064609 6.055353 6.587082 44 H 7.922744 5.990383 6.566686 4.655971 3.121527 45 H 4.420960 8.670032 12.605022 6.929212 7.932030 46 H 4.892607 7.452619 10.078946 3.975104 6.233983 47 H 6.760003 10.828877 14.449400 8.406841 9.680596 48 H 7.097921 9.902237 12.324639 6.217217 8.365730 6 7 8 9 10 6 N 0.000000 7 N 5.207013 0.000000 8 N 7.032244 2.251522 0.000000 9 N 7.589593 10.933975 13.022178 0.000000 10 C 3.207166 2.954840 4.402731 10.345596 0.000000 11 C 2.479602 4.452298 5.825653 10.009984 1.553611 12 C 3.582204 2.420277 3.594177 10.438139 1.543407 13 C 4.636397 3.280007 4.148454 11.760548 1.526451 14 C 2.979118 5.377068 6.882050 10.010026 2.539552 15 C 1.295269 4.924804 6.457458 8.845348 2.526125 16 C 5.506155 4.073205 4.246999 12.878157 2.557934 17 C 5.433416 3.597152 4.519054 12.111817 2.540721 18 C 1.375869 6.067337 7.820258 6.844819 4.390418 19 C 6.827259 4.959226 4.707282 14.160145 3.846182 20 C 6.768017 4.564184 4.955198 13.454988 3.829821 21 C 6.087354 2.197317 1.321137 12.491533 3.521470 22 C 2.309391 6.452270 7.903651 7.751861 4.738913 23 C 7.344811 5.139293 5.023072 14.395934 4.310346 24 C 2.448611 6.842977 8.756164 5.378577 5.506958 25 C 6.512711 1.320286 1.352170 12.084656 4.057856 26 C 3.734413 7.974218 9.794497 4.820115 6.775536 27 C 2.821033 6.751147 8.846704 4.820279 5.594790 28 C 4.865278 8.874262 10.783037 3.501925 7.880031 29 C 4.202382 7.788990 9.926710 3.501563 6.886716 30 C 5.056103 8.794730 10.847417 2.586223 7.932208 31 C 6.448517 9.948678 12.027028 1.159607 9.252045 32 H 3.318502 4.916125 5.905932 10.904882 2.132815 33 H 3.023502 2.715336 4.195453 9.472316 2.150806 34 H 3.982092 3.295329 3.911282 11.040549 2.194072 35 H 2.726752 5.317717 7.085426 9.205849 2.809762 36 H 4.012157 5.452239 6.766596 10.957947 2.751335 37 H 3.216268 6.383739 7.831803 10.047031 3.485522 38 H 3.791295 2.022689 4.124439 9.719189 1.926835 39 H 5.190518 3.545982 4.892066 11.392259 2.708452 40 H 7.569461 5.762746 5.189352 15.011846 4.704386 41 H 7.497141 5.171371 5.594189 13.842027 4.699507 42 H 6.390887 3.221561 2.148764 13.048697 3.916546 43 H 3.348775 7.280723 8.626956 7.721909 5.746384 44 H 7.242338 2.096527 2.144331 12.332327 4.891323 45 H 4.094458 8.313312 9.968196 5.620159 7.047441 46 H 2.439802 6.064086 8.217467 5.636685 4.837925 47 H 5.828361 9.790602 11.630942 3.483971 8.846884 48 H 4.829071 7.986878 10.189534 3.483374 7.229823 11 12 13 14 15 11 C 0.000000 12 C 2.538442 0.000000 13 C 2.516180 2.524300 0.000000 14 C 1.526005 3.891100 3.053183 0.000000 15 C 1.500159 2.877493 3.848404 2.482112 0.000000 16 C 3.166213 3.065102 1.390009 3.837111 4.484759 17 C 3.538677 3.649026 1.392296 3.572534 4.871175 18 C 3.659946 4.404211 5.861499 4.258147 2.213861 19 C 4.436888 4.368922 2.443180 4.848030 5.816994 20 C 4.712630 4.803860 2.431799 4.631931 6.126149 21 C 4.793935 2.523349 3.433255 5.994911 5.378272 22 C 3.902078 4.474684 6.137574 4.769791 2.429330 23 C 5.049928 5.066270 2.783911 5.154154 6.497407 24 C 4.919766 5.549027 6.994391 5.288288 3.574123 25 C 5.582214 3.464039 3.998443 6.492058 6.157622 26 C 6.147793 6.648785 8.277365 6.579063 4.715878 27 C 5.193933 5.858545 7.017125 5.292813 4.109476 28 C 7.334527 7.794382 9.379255 7.637598 5.960025 29 C 6.552241 7.129826 8.283192 6.556765 5.491120 30 C 7.512198 8.008839 9.386079 7.631716 6.287957 31 C 8.883855 9.338544 10.683854 8.929475 7.696333 32 H 1.090369 2.801335 2.632783 2.152552 2.109127 33 H 2.847558 1.088490 3.444021 4.170634 2.626853 34 H 2.715839 1.085455 2.893251 4.193555 3.016916 35 H 2.153378 4.162169 3.515456 1.087005 2.720589 36 H 2.163768 4.222240 2.677866 1.088650 3.432245 37 H 2.157495 4.687578 3.993945 1.088443 2.726673 38 H 3.217946 2.428254 2.676295 3.756911 3.736115 39 H 3.718726 3.897175 2.125284 3.561291 4.885147 40 H 5.153741 5.039839 3.415755 5.638544 6.466958 41 H 5.587799 5.716808 3.414051 5.322773 6.974361 42 H 4.945371 2.859018 3.759804 6.230801 5.518421 43 H 4.933589 5.330104 7.130895 5.814963 3.485273 44 H 6.436324 4.443650 4.779889 7.212582 7.011404 45 H 6.334015 6.781553 8.535856 6.906768 4.842877 46 H 4.540400 5.300664 6.184415 4.507911 3.702765 47 H 8.271743 8.674285 10.355204 8.620003 6.853327 48 H 7.012395 7.593224 8.539366 6.864905 6.120038 16 17 18 19 20 16 C 0.000000 17 C 2.366275 0.000000 18 C 6.620384 6.742886 0.000000 19 C 1.380349 2.780317 7.974404 0.000000 20 C 2.749460 1.388124 8.080646 2.421004 0.000000 21 C 3.412142 4.183349 6.840563 4.139757 4.805339 22 C 6.633586 7.218164 1.368539 7.987683 8.492346 23 C 2.357789 2.379780 8.595544 1.383279 1.382130 24 C 7.889466 7.714261 1.466466 9.232326 9.082352 25 C 4.525993 4.135586 7.350082 5.119819 4.766199 26 C 9.092734 9.062521 2.502765 10.453177 10.429791 27 C 8.092023 7.498009 2.474496 9.378772 8.861881 28 C 10.284862 10.051651 3.768440 11.635139 11.428695 29 C 9.407978 8.660652 3.750594 10.676036 10.011331 30 C 10.430766 9.876286 4.258627 11.740981 11.243543 31 C 11.773558 11.090768 5.685224 13.067640 12.445731 32 H 2.762979 3.831986 4.305621 3.981431 4.798299 33 H 4.117867 4.453537 3.635475 5.440132 5.704014 34 H 2.948264 4.200806 4.655708 4.234557 5.202743 35 H 4.555562 3.780270 4.044342 5.570169 4.937718 36 H 3.378507 2.936947 5.317542 4.153077 3.785960 37 H 4.558931 4.568714 4.298638 5.512247 5.516783 38 H 3.948836 2.841624 4.895672 4.994187 4.150180 39 H 3.343330 1.079616 6.516007 3.859891 2.142365 40 H 2.146513 3.859161 8.639739 1.078896 3.402974 41 H 3.828950 2.159353 8.836097 3.391576 1.079605 42 H 3.355376 4.697074 7.070131 4.019902 5.212494 43 H 7.546152 8.249727 2.210279 8.892098 9.512479 44 H 5.393351 4.648289 8.087462 5.858522 5.160460 45 H 9.209734 9.449315 2.732927 10.577263 10.794838 46 H 7.337287 6.549359 2.660439 8.575441 7.897628 47 H 11.209889 11.074674 4.640780 12.570942 12.452069 48 H 9.749732 8.747593 4.615200 10.959261 10.059876 21 22 23 24 25 21 C 0.000000 22 C 6.795880 0.000000 23 C 4.762896 8.802115 0.000000 24 C 7.901928 2.531681 9.737929 0.000000 25 C 2.087197 7.657068 5.202448 8.127076 0.000000 26 C 8.920889 3.017758 11.034153 1.399122 9.219309 27 C 8.144536 3.764721 9.690467 1.398791 8.033771 28 C 10.004684 4.397414 12.130222 2.417547 10.100892 29 C 9.316640 4.943576 10.916451 2.418351 9.027204 30 C 10.188163 5.201823 12.081225 2.792354 10.016924 31 C 11.443888 6.604948 13.345882 4.218970 11.130869 32 H 4.767424 4.222019 4.830518 5.677616 5.908182 33 H 3.237694 3.781390 6.088329 4.668299 3.879712 34 H 2.642398 4.408984 5.187532 5.943075 4.126730 35 H 6.316857 4.846781 5.698520 4.824883 6.494682 36 H 5.972778 5.788667 4.294450 6.342894 6.425595 37 H 6.864289 4.692615 5.908590 5.326391 7.510440 38 H 3.745042 5.588682 5.039612 5.600756 3.221788 39 H 4.668958 7.181544 3.362945 7.317081 4.213171 40 H 4.591448 8.505683 2.156426 9.961264 5.818001 41 H 5.636378 9.353415 2.137114 9.738728 5.273973 42 H 1.077101 6.824533 4.898209 8.244180 3.143636 43 H 7.511144 1.076306 9.769763 2.937703 8.439990 44 H 3.128078 8.503711 5.727257 8.736563 1.077057 45 H 9.011229 2.719320 11.278450 2.156576 9.527871 46 H 7.565080 4.027093 8.789338 2.139566 7.351907 47 H 10.837428 5.055293 13.116580 3.397001 10.991547 48 H 9.688713 5.881911 11.066671 3.398141 9.186703 26 27 28 29 30 26 C 0.000000 27 C 2.409224 0.000000 28 C 1.381143 2.782273 0.000000 29 C 2.783166 1.381976 2.421868 0.000000 30 C 2.404903 2.404155 1.399054 1.397826 0.000000 31 C 3.708671 3.708779 2.446904 2.446622 1.426616 32 H 6.798688 6.118679 8.059866 7.492963 8.367366 33 H 5.711324 5.020584 6.821405 6.252687 7.059159 34 H 6.933857 6.459963 8.171656 7.772646 8.546222 35 H 6.175905 4.575589 7.101429 5.756861 6.925758 36 H 7.651507 6.268812 8.692432 7.497963 8.628951 37 H 6.511795 5.457965 7.585218 6.697897 7.669782 38 H 6.896274 5.304583 7.762669 6.383744 7.542683 39 H 8.693861 6.923277 9.575180 7.993881 9.267653 40 H 11.125455 10.213097 12.355814 11.537673 12.549009 41 H 11.111584 9.385143 12.035581 10.454702 11.740554 42 H 9.198053 8.640889 10.360653 9.867984 10.669817 43 H 2.908273 4.307331 4.241059 5.305019 5.280880 44 H 9.831773 8.503704 10.612134 9.389536 10.412398 45 H 1.080595 3.394064 2.125405 3.863697 3.378839 46 H 3.383253 1.079576 3.861761 2.140766 3.386876 47 H 2.140109 3.862470 1.080209 3.400024 2.152252 48 H 3.863508 2.141618 3.400170 1.080354 2.150973 31 32 33 34 35 31 C 0.000000 32 H 9.764015 0.000000 33 H 8.377601 3.318062 0.000000 34 H 9.916366 2.560179 1.772505 0.000000 35 H 8.161104 3.051472 4.248479 4.687143 0.000000 36 H 9.898022 2.502039 4.721056 4.512012 1.770748 37 H 8.966927 2.478299 4.895756 4.821385 1.768226 38 H 8.715792 4.021662 2.545601 3.482443 3.455123 39 H 10.414015 4.279746 4.488127 4.651875 3.447349 40 H 13.902114 4.516652 6.118427 4.701710 6.453129 41 H 12.878151 5.767387 6.551609 6.204176 5.483994 42 H 11.971480 4.686037 3.629380 2.540435 6.708801 43 H 6.613667 5.155542 4.595575 5.168413 5.905136 44 H 11.439195 6.842457 4.766930 5.174685 7.103339 45 H 4.570214 6.833877 5.868324 6.902950 6.661437 46 H 4.584388 5.546960 4.580320 6.000802 3.687495 47 H 2.667750 8.937148 7.683420 8.985530 8.128378 48 H 2.667375 8.015725 6.771043 8.334021 5.953309 36 37 38 39 40 36 H 0.000000 37 H 1.767629 0.000000 38 H 3.937055 4.793177 0.000000 39 H 3.063853 4.609746 2.380117 0.000000 40 H 4.973992 6.180071 5.966003 4.938708 0.000000 41 H 4.436528 6.201418 4.704851 2.493137 4.286230 42 H 6.206893 6.989318 4.557499 5.338838 4.236328 43 H 6.830611 5.666189 6.563105 8.232769 9.344485 44 H 7.103121 8.264957 3.738514 4.568681 6.585462 45 H 7.986099 6.762803 7.385796 9.192200 11.162566 46 H 5.412378 4.804937 4.447091 5.920521 9.459579 47 H 9.687031 8.515102 8.771222 10.624137 13.255051 48 H 7.718702 7.075467 6.508234 7.977316 11.876548 41 42 43 44 45 41 H 0.000000 42 H 6.129758 0.000000 43 H 10.392325 7.470490 0.000000 44 H 5.467942 4.156398 9.290227 0.000000 45 H 11.550029 9.169153 2.244909 10.217512 0.000000 46 H 8.373880 8.120864 4.776073 7.794321 4.282137 47 H 13.080838 11.148533 4.688729 11.510524 2.448329 48 H 10.397168 10.325174 6.323134 9.440893 4.944017 46 47 48 46 H 0.000000 47 H 4.941968 0.000000 48 H 2.473544 4.291585 0.000000 Symmetry turned off 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 0.0620029 0.0603151 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.2648556819 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2250411327 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.chk" B after Tr= 0.000068 -0.000140 0.000109 Rot= 1.000000 -0.000141 -0.000002 0.000003 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3158 632. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2377 896. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946276 A.U. after 7 cycles NFock= 7 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 -0.000033328 0.000011045 -0.000087071 2 9 -0.000008262 -0.000000573 -0.000015230 3 9 -0.000041037 -0.000005395 -0.000011012 4 8 -0.000007718 0.000019602 -0.000042410 5 7 -0.000018391 0.000035675 0.000062326 6 7 0.000057242 0.000023250 0.000015857 7 7 -0.000015294 0.000038154 -0.000003256 8 7 0.000026507 -0.000016785 -0.000040314 9 7 -0.000035356 -0.000022308 0.000024769 10 6 -0.000003661 -0.000098110 0.000034842 11 6 -0.000011097 0.000069494 -0.000014181 12 6 -0.000008637 -0.000025173 0.000012446 13 6 0.000008211 0.000014439 -0.000087714 14 6 0.000005677 -0.000008251 0.000008467 15 6 0.000007436 -0.000028082 0.000066859 16 6 0.000005112 -0.000006728 0.000054876 17 6 0.000052544 0.000004463 0.000068031 18 6 -0.000034876 0.000022504 -0.000031199 19 6 -0.000032838 -0.000004233 -0.000021931 20 6 -0.000051445 -0.000014335 -0.000000002 21 6 0.000051686 -0.000060094 0.000008076 22 6 0.000018261 -0.000038024 0.000035433 23 6 0.000078992 0.000015345 0.000007585 24 6 0.000001872 -0.000002242 -0.000027524 25 6 -0.000026280 0.000023536 -0.000005650 26 6 0.000001268 0.000015281 -0.000028686 27 6 -0.000010439 -0.000012030 0.000038394 28 6 -0.000037661 -0.000004392 -0.000024894 29 6 0.000026481 -0.000001508 0.000027571 30 6 0.000001587 -0.000014140 0.000022015 31 6 0.000054076 0.000054472 -0.000050218 32 1 0.000008669 -0.000017985 0.000017674 33 1 0.000005339 -0.000007607 -0.000010014 34 1 -0.000009223 -0.000003227 0.000004774 35 1 -0.000007171 0.000006843 0.000004431 36 1 -0.000012309 0.000000399 -0.000013171 37 1 -0.000000117 -0.000005634 -0.000006838 38 1 0.000004579 0.000012083 -0.000008928 39 1 0.000002109 0.000000814 -0.000005824 40 1 0.000008164 -0.000002282 -0.000001590 41 1 0.000000328 0.000004450 0.000007478 42 1 -0.000013133 0.000010024 0.000015669 43 1 -0.000000859 0.000000944 -0.000008644 44 1 -0.000003798 0.000007429 0.000002936 45 1 -0.000000149 -0.000001035 0.000012122 46 1 -0.000012561 0.000001715 -0.000002106 47 1 0.000006343 0.000002048 -0.000004281 48 1 0.000003157 0.000006163 0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098110 RMS 0.000028112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075576 RMS 0.000015481 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= -3.95D-07 DEPred=-2.87D-07 R= 1.38D+00 Trust test= 1.38D+00 RLast= 1.04D-02 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00109 0.00292 0.00426 0.00532 0.00719 Eigenvalues --- 0.00980 0.01086 0.01336 0.01577 0.01746 Eigenvalues --- 0.01778 0.01808 0.01857 0.01942 0.02108 Eigenvalues --- 0.02117 0.02158 0.02184 0.02187 0.02207 Eigenvalues --- 0.02223 0.02226 0.02236 0.02239 0.02256 Eigenvalues --- 0.02261 0.02285 0.02294 0.02315 0.02319 Eigenvalues --- 0.02332 0.02427 0.02483 0.02535 0.02582 Eigenvalues --- 0.02897 0.03332 0.03989 0.04915 0.05075 Eigenvalues --- 0.05532 0.05687 0.05746 0.05830 0.06063 Eigenvalues --- 0.06789 0.06924 0.08106 0.09344 0.12778 Eigenvalues --- 0.15417 0.15959 0.15977 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16008 Eigenvalues --- 0.16019 0.16051 0.16286 0.16466 0.16919 Eigenvalues --- 0.18143 0.18784 0.19460 0.22034 0.22410 Eigenvalues --- 0.22572 0.22759 0.23288 0.23704 0.24181 Eigenvalues --- 0.24484 0.24583 0.24714 0.24978 0.25011 Eigenvalues --- 0.25059 0.25383 0.25527 0.25626 0.27306 Eigenvalues --- 0.27750 0.28262 0.29069 0.29722 0.30715 Eigenvalues --- 0.32054 0.32684 0.33951 0.34583 0.34932 Eigenvalues --- 0.34976 0.35051 0.35125 0.35432 0.35899 Eigenvalues --- 0.35931 0.35934 0.36008 0.36034 0.36106 Eigenvalues --- 0.36188 0.36301 0.36381 0.36495 0.36677 Eigenvalues --- 0.37039 0.40895 0.41602 0.42149 0.42907 Eigenvalues --- 0.43524 0.45060 0.45999 0.46482 0.46885 Eigenvalues --- 0.47321 0.47947 0.48024 0.48262 0.48790 Eigenvalues --- 0.49012 0.49757 0.50125 0.50785 0.53220 Eigenvalues --- 0.53680 0.55364 0.56060 0.57438 0.61768 Eigenvalues --- 0.65789 0.66501 1.29911 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-6.10789758D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.27742 0.54708 -0.88349 0.07422 -0.17192 RFO-DIIS coefs: -0.01741 0.08532 0.10021 -0.01144 0.00000 Iteration 1 RMS(Cart)= 0.00273427 RMS(Int)= 0.00000204 Iteration 2 RMS(Cart)= 0.00000414 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 3.29460 -0.00008 0.00004 -0.00020 -0.00016 3.29444 R2 3.23192 0.00001 -0.00020 0.00010 -0.00010 3.23182 R3 2.55481 -0.00002 0.00001 -0.00002 -0.00001 2.55480 R4 2.53267 0.00004 0.00009 0.00001 0.00010 2.53277 R5 2.65776 0.00005 -0.00002 0.00009 0.00007 2.65783 R6 1.83607 0.00001 -0.00001 0.00001 0.00000 1.83608 R7 2.55142 0.00005 -0.00005 0.00007 0.00003 2.55145 R8 2.73091 0.00003 0.00009 0.00001 0.00010 2.73101 R9 2.53007 -0.00004 -0.00006 -0.00001 -0.00007 2.53000 R10 2.44770 0.00002 0.00006 -0.00001 0.00005 2.44775 R11 2.60002 -0.00003 0.00013 -0.00010 0.00004 2.60005 R12 2.49498 -0.00000 -0.00003 0.00001 -0.00001 2.49497 R13 2.49659 0.00003 0.00009 -0.00004 0.00005 2.49664 R14 2.55523 -0.00003 0.00008 -0.00008 -0.00000 2.55523 R15 2.19134 -0.00005 0.00004 -0.00005 -0.00001 2.19133 R16 2.93590 -0.00004 -0.00005 -0.00010 -0.00015 2.93575 R17 2.91662 0.00002 -0.00002 0.00005 0.00004 2.91665 R18 2.88457 -0.00002 -0.00012 0.00003 -0.00009 2.88448 R19 2.88373 0.00000 -0.00012 0.00006 -0.00006 2.88367 R20 2.83489 0.00001 -0.00007 0.00006 -0.00001 2.83488 R21 2.06050 0.00002 -0.00008 0.00010 0.00001 2.06051 R22 2.05695 0.00000 -0.00001 0.00001 0.00001 2.05695 R23 2.05121 0.00001 0.00005 -0.00002 0.00003 2.05124 R24 2.62674 0.00003 -0.00006 0.00006 -0.00000 2.62673 R25 2.63106 -0.00006 0.00006 -0.00009 -0.00004 2.63102 R26 2.05414 -0.00001 0.00003 -0.00003 0.00000 2.05415 R27 2.05725 0.00002 0.00002 0.00002 0.00005 2.05730 R28 2.05686 0.00000 0.00002 -0.00000 0.00002 2.05688 R29 2.60848 0.00001 0.00007 -0.00001 0.00006 2.60854 R30 2.62317 0.00003 -0.00006 0.00007 0.00001 2.62319 R31 2.04018 0.00001 0.00000 -0.00000 0.00000 2.04018 R32 2.58616 0.00002 -0.00001 0.00004 0.00003 2.58619 R33 2.77122 -0.00000 -0.00008 0.00006 -0.00003 2.77119 R34 2.61402 -0.00002 -0.00011 0.00003 -0.00008 2.61394 R35 2.03882 -0.00001 -0.00001 -0.00000 -0.00002 2.03880 R36 2.61185 -0.00003 0.00007 -0.00007 -0.00000 2.61184 R37 2.04016 -0.00001 -0.00001 -0.00000 -0.00002 2.04014 R38 2.03543 0.00001 -0.00001 0.00002 0.00001 2.03544 R39 2.03392 -0.00001 -0.00002 -0.00000 -0.00002 2.03391 R40 2.64396 -0.00001 0.00005 -0.00003 0.00002 2.64398 R41 2.64333 -0.00004 -0.00010 0.00001 -0.00009 2.64325 R42 2.03534 0.00001 -0.00001 0.00001 0.00000 2.03535 R43 2.60998 -0.00000 0.00007 -0.00006 0.00001 2.60999 R44 2.04203 0.00001 -0.00005 0.00005 0.00001 2.04204 R45 2.61156 0.00002 0.00006 -0.00001 0.00005 2.61161 R46 2.04010 0.00001 0.00001 0.00000 0.00001 2.04012 R47 2.64383 -0.00002 -0.00006 0.00001 -0.00005 2.64378 R48 2.04130 0.00000 -0.00004 0.00003 -0.00001 2.04129 R49 2.64151 -0.00002 0.00002 -0.00004 -0.00002 2.64148 R50 2.04157 0.00000 -0.00005 0.00003 -0.00002 2.04155 R51 2.69591 0.00003 -0.00001 0.00006 0.00005 2.69596 A1 1.56025 0.00001 -0.00002 0.00005 0.00002 1.56027 A2 1.86429 0.00002 0.00008 -0.00001 0.00007 1.86436 A3 2.09299 0.00003 -0.00010 0.00010 0.00000 2.09299 A4 1.91288 -0.00001 0.00001 -0.00002 -0.00000 1.91287 A5 2.26858 -0.00002 0.00012 -0.00014 -0.00001 2.26856 A6 1.95333 -0.00000 -0.00008 0.00003 -0.00005 1.95328 A7 1.79044 0.00002 -0.00001 0.00001 0.00001 1.79045 A8 1.79164 0.00004 -0.00012 0.00010 -0.00002 1.79162 A9 1.87193 0.00001 -0.00001 0.00008 0.00007 1.87200 A10 1.89701 0.00001 -0.00008 0.00007 -0.00001 1.89701 A11 1.92956 -0.00002 -0.00009 0.00000 -0.00009 1.92946 A12 1.92156 -0.00002 0.00002 -0.00011 -0.00009 1.92147 A13 1.91206 0.00001 -0.00000 -0.00001 -0.00001 1.91205 A14 1.93081 0.00001 0.00015 -0.00003 0.00012 1.93093 A15 1.93905 -0.00002 0.00016 -0.00011 0.00005 1.93910 A16 1.94806 0.00000 0.00007 0.00006 0.00013 1.94818 A17 1.85386 0.00001 -0.00020 0.00014 -0.00006 1.85380 A18 1.92353 0.00002 -0.00003 0.00015 0.00011 1.92364 A19 1.91274 -0.00000 0.00006 -0.00009 -0.00004 1.91271 A20 1.88434 -0.00002 -0.00006 -0.00015 -0.00021 1.88414 A21 1.92823 0.00004 -0.00005 0.00012 0.00007 1.92830 A22 1.90157 -0.00000 -0.00010 0.00010 0.00000 1.90157 A23 1.88107 -0.00002 0.00007 -0.00012 -0.00005 1.88102 A24 1.89146 -0.00002 -0.00018 0.00002 -0.00016 1.89130 A25 1.95428 -0.00001 0.00030 -0.00018 0.00012 1.95440 A26 1.90663 0.00001 -0.00005 0.00007 0.00002 1.90665 A27 2.13825 0.00001 -0.00003 -0.00003 -0.00005 2.13819 A28 2.11117 -0.00002 0.00007 -0.00002 0.00005 2.11122 A29 2.03377 0.00001 -0.00004 0.00004 0.00000 2.03377 A30 1.91733 -0.00001 0.00009 -0.00010 -0.00001 1.91732 A31 1.93002 0.00000 0.00005 -0.00002 0.00003 1.93005 A32 1.92153 0.00001 -0.00004 0.00008 0.00004 1.92157 A33 1.90164 0.00000 -0.00006 -0.00001 -0.00007 1.90157 A34 1.89792 0.00000 -0.00003 0.00005 0.00002 1.89794 A35 1.89487 -0.00000 -0.00002 0.00001 -0.00001 1.89486 A36 1.98680 0.00001 0.00004 0.00000 0.00004 1.98684 A37 2.11748 -0.00005 -0.00018 -0.00010 -0.00028 2.11720 A38 2.17890 0.00004 0.00014 0.00009 0.00024 2.17913 A39 2.07532 0.00001 -0.00007 0.00003 -0.00004 2.07527 A40 2.04809 0.00000 -0.00004 0.00004 0.00001 2.04810 A41 2.15975 -0.00002 0.00011 -0.00007 0.00004 2.15978 A42 2.12928 -0.00000 -0.00004 0.00001 -0.00003 2.12925 A43 2.06002 0.00000 0.00012 -0.00004 0.00008 2.06010 A44 2.09387 -0.00000 -0.00008 0.00003 -0.00005 2.09382 A45 2.00006 0.00000 -0.00006 0.00002 -0.00004 2.00003 A46 2.07575 -0.00002 0.00009 -0.00005 0.00004 2.07579 A47 2.20737 0.00001 -0.00003 0.00003 0.00000 2.20737 A48 2.04399 -0.00000 -0.00010 0.00003 -0.00007 2.04392 A49 2.11345 -0.00000 -0.00001 -0.00003 -0.00003 2.11342 A50 2.12574 0.00001 0.00011 -0.00001 0.00010 2.12584 A51 2.06681 -0.00000 0.00003 -0.00003 0.00001 2.06681 A52 2.12226 0.00000 -0.00006 0.00004 -0.00001 2.12225 A53 2.09411 -0.00000 0.00003 -0.00002 0.00001 2.09412 A54 1.92592 -0.00001 0.00006 -0.00004 0.00002 1.92594 A55 2.14118 0.00003 -0.00015 0.00017 0.00003 2.14120 A56 2.21607 -0.00001 0.00009 -0.00014 -0.00005 2.21603 A57 1.92430 -0.00002 0.00012 -0.00010 0.00002 1.92433 A58 2.10738 0.00001 -0.00021 0.00013 -0.00008 2.10730 A59 2.25150 0.00001 0.00008 -0.00003 0.00005 2.25156 A60 2.06729 -0.00001 0.00004 -0.00002 0.00001 2.06730 A61 2.08312 -0.00001 -0.00008 0.00001 -0.00007 2.08306 A62 2.13277 0.00001 0.00004 0.00001 0.00005 2.13282 A63 2.12392 0.00002 0.00003 -0.00001 0.00002 2.12394 A64 2.08449 -0.00001 0.00008 0.00000 0.00008 2.08457 A65 2.07478 -0.00001 -0.00011 0.00001 -0.00010 2.07467 A66 2.00369 -0.00003 0.00005 -0.00005 0.00000 2.00369 A67 2.12314 0.00002 0.00003 0.00002 0.00005 2.12318 A68 2.15634 0.00001 -0.00009 0.00004 -0.00005 2.15630 A69 2.10851 0.00001 0.00005 -0.00001 0.00005 2.10856 A70 2.09964 -0.00000 0.00008 -0.00001 0.00007 2.09970 A71 2.07502 -0.00000 -0.00013 0.00002 -0.00011 2.07491 A72 2.10905 -0.00000 0.00012 -0.00005 0.00007 2.10911 A73 2.07370 -0.00001 0.00005 -0.00002 0.00003 2.07372 A74 2.10044 0.00001 -0.00017 0.00007 -0.00009 2.10034 A75 2.09032 0.00001 -0.00001 0.00005 0.00004 2.09036 A76 2.09972 -0.00000 -0.00005 0.00001 -0.00004 2.09968 A77 2.09314 -0.00001 0.00006 -0.00006 -0.00000 2.09314 A78 2.08975 0.00002 -0.00006 0.00007 0.00002 2.08977 A79 2.10078 -0.00000 -0.00001 -0.00002 -0.00003 2.10075 A80 2.09266 -0.00001 0.00007 -0.00006 0.00001 2.09267 A81 2.09396 -0.00003 0.00001 -0.00008 -0.00007 2.09389 A82 2.09406 0.00002 -0.00001 0.00006 0.00005 2.09411 A83 2.09516 0.00000 0.00000 0.00002 0.00002 2.09518 A84 3.14210 -0.00002 -0.00062 0.00041 -0.00021 3.14188 A85 3.14162 0.00003 -0.00001 0.00068 0.00067 3.14228 D1 0.00585 -0.00001 -0.00017 0.00003 -0.00014 0.00571 D2 -3.13071 -0.00000 -0.00009 0.00012 0.00003 -3.13068 D3 -0.00527 0.00001 0.00016 0.00003 0.00019 -0.00509 D4 3.13739 -0.00000 0.00061 -0.00020 0.00041 3.13780 D5 -2.89082 0.00001 0.00026 0.00003 0.00030 -2.89052 D6 -0.81377 -0.00000 0.00025 -0.00002 0.00023 -0.81354 D7 1.30863 -0.00000 0.00032 -0.00001 0.00031 1.30894 D8 3.02804 -0.00001 0.00020 -0.00033 -0.00012 3.02792 D9 0.01436 -0.00001 -0.00013 0.00014 0.00001 0.01437 D10 -1.01103 0.00000 -0.00049 0.00012 -0.00037 -1.01140 D11 1.06499 0.00000 -0.00080 0.00027 -0.00053 1.06446 D12 3.13191 0.00000 -0.00088 0.00034 -0.00053 3.13137 D13 1.97309 -0.00000 -0.00009 -0.00044 -0.00053 1.97256 D14 -2.23408 -0.00001 -0.00040 -0.00029 -0.00069 -2.23477 D15 -0.16716 -0.00001 -0.00048 -0.00022 -0.00070 -0.16786 D16 -0.02072 0.00001 0.00017 -0.00017 0.00001 -0.02072 D17 3.12723 0.00000 -0.00001 -0.00003 -0.00004 3.12720 D18 -3.01753 0.00001 -0.00018 0.00034 0.00015 -3.01737 D19 0.13043 0.00001 -0.00037 0.00048 0.00011 0.13054 D20 -0.00464 0.00000 0.00013 -0.00008 0.00005 -0.00460 D21 3.13171 -0.00000 0.00005 -0.00018 -0.00013 3.13158 D22 0.00043 0.00001 -0.00001 0.00011 0.00010 0.00053 D23 -3.13888 0.00000 -0.00039 0.00013 -0.00027 -3.13914 D24 -0.00377 0.00000 0.00005 -0.00007 -0.00002 -0.00379 D25 3.13262 0.00000 0.00006 -0.00008 -0.00001 3.13261 D26 0.01700 -0.00001 -0.00013 0.00012 -0.00002 0.01698 D27 -3.13130 -0.00000 0.00006 -0.00003 0.00003 -3.13127 D28 -0.00811 0.00000 0.00005 -0.00003 0.00002 -0.00809 D29 3.13879 0.00000 0.00004 -0.00002 0.00002 3.13881 D30 -0.92710 0.00000 0.00050 -0.00000 0.00050 -0.92660 D31 1.22749 0.00002 0.00062 0.00015 0.00077 1.22826 D32 -3.00603 0.00001 0.00047 0.00008 0.00055 -3.00548 D33 -2.98827 -0.00000 0.00058 -0.00007 0.00051 -2.98776 D34 -0.83368 0.00001 0.00070 0.00008 0.00078 -0.83290 D35 1.21598 0.00000 0.00055 0.00002 0.00056 1.21655 D36 1.16783 -0.00001 0.00038 0.00004 0.00043 1.16826 D37 -2.96077 0.00000 0.00050 0.00019 0.00070 -2.96007 D38 -0.91110 -0.00001 0.00035 0.00013 0.00048 -0.91062 D39 1.28832 -0.00001 -0.00016 0.00008 -0.00008 1.28824 D40 -0.79382 -0.00001 0.00010 -0.00013 -0.00002 -0.79384 D41 -2.89801 -0.00001 0.00010 -0.00011 -0.00001 -2.89802 D42 -2.94922 -0.00000 -0.00020 0.00015 -0.00005 -2.94926 D43 1.25182 -0.00001 0.00007 -0.00005 0.00001 1.25183 D44 -0.85236 -0.00000 0.00006 -0.00004 0.00002 -0.85234 D45 -0.83330 0.00001 -0.00009 0.00005 -0.00004 -0.83334 D46 -2.91545 0.00001 0.00017 -0.00015 0.00002 -2.91543 D47 1.26355 0.00001 0.00017 -0.00014 0.00003 1.26358 D48 -3.04032 0.00000 0.00008 0.00003 0.00011 -3.04021 D49 0.10104 0.00000 0.00013 -0.00003 0.00010 0.10114 D50 1.18353 -0.00000 0.00015 -0.00007 0.00008 1.18361 D51 -1.95830 -0.00000 0.00019 -0.00013 0.00007 -1.95823 D52 -0.93800 0.00001 0.00003 0.00009 0.00012 -0.93788 D53 2.20336 0.00000 0.00007 0.00003 0.00011 2.20347 D54 1.12577 -0.00000 0.00008 0.00014 0.00023 1.12600 D55 -0.97385 0.00000 0.00007 0.00023 0.00030 -0.97355 D56 -3.06776 0.00000 0.00008 0.00019 0.00027 -3.06749 D57 -1.04279 -0.00001 -0.00009 0.00005 -0.00005 -1.04284 D58 3.14077 -0.00000 -0.00011 0.00014 0.00003 3.14080 D59 1.04686 -0.00001 -0.00010 0.00009 -0.00000 1.04686 D60 -3.11413 0.00000 -0.00004 0.00019 0.00016 -3.11397 D61 1.06944 0.00001 -0.00005 0.00029 0.00023 1.06967 D62 -1.02447 0.00001 -0.00004 0.00024 0.00020 -1.02427 D63 1.84238 0.00001 0.00182 -0.00004 0.00178 1.84416 D64 -1.29361 0.00001 0.00191 0.00006 0.00197 -1.29164 D65 -2.27745 0.00000 0.00205 -0.00004 0.00201 -2.27544 D66 0.86975 0.00001 0.00214 0.00006 0.00220 0.87196 D67 -0.18882 -0.00000 0.00206 -0.00015 0.00191 -0.18691 D68 2.95838 0.00000 0.00215 -0.00005 0.00210 2.96048 D69 0.00571 -0.00000 0.00015 -0.00018 -0.00004 0.00567 D70 3.13881 -0.00000 0.00013 -0.00011 0.00002 3.13882 D71 -3.13566 0.00000 0.00010 -0.00013 -0.00002 -3.13569 D72 -0.00257 0.00000 0.00009 -0.00006 0.00003 -0.00254 D73 -3.14058 0.00000 -0.00005 0.00007 0.00002 -3.14056 D74 0.00743 0.00000 0.00002 0.00002 0.00004 0.00748 D75 0.00080 -0.00000 -0.00001 0.00001 0.00000 0.00080 D76 -3.13438 0.00000 0.00006 -0.00003 0.00003 -3.13435 D77 3.13577 -0.00000 -0.00009 0.00010 0.00001 3.13578 D78 -0.00304 -0.00000 -0.00007 0.00008 0.00001 -0.00302 D79 0.00255 -0.00000 -0.00007 0.00003 -0.00004 0.00251 D80 -3.13625 -0.00000 -0.00005 0.00001 -0.00004 -3.13629 D81 0.00083 0.00000 -0.00008 0.00006 -0.00002 0.00081 D82 -3.14054 -0.00000 0.00014 -0.00013 0.00001 -3.14053 D83 3.13588 -0.00000 -0.00015 0.00011 -0.00005 3.13584 D84 -0.00549 -0.00000 0.00006 -0.00008 -0.00002 -0.00551 D85 0.00396 -0.00001 -0.00012 -0.00008 -0.00021 0.00376 D86 -3.13882 0.00000 -0.00063 0.00017 -0.00045 -3.13927 D87 -3.14012 -0.00001 0.00030 -0.00010 0.00020 -3.13992 D88 0.00029 0.00000 -0.00020 0.00015 -0.00005 0.00024 D89 -3.06357 -0.00001 -0.00444 -0.00016 -0.00461 -3.06817 D90 0.07765 -0.00001 -0.00464 0.00004 -0.00460 0.07305 D91 0.08061 -0.00001 -0.00488 -0.00014 -0.00502 0.07559 D92 -3.06136 -0.00001 -0.00508 0.00006 -0.00502 -3.06638 D93 -3.14133 0.00000 -0.00003 0.00003 0.00000 -3.14133 D94 -0.00075 0.00000 -0.00003 0.00005 0.00003 -0.00072 D95 -0.00255 0.00000 -0.00005 0.00005 -0.00000 -0.00255 D96 3.13804 0.00000 -0.00005 0.00007 0.00002 3.13806 D97 3.13971 -0.00000 0.00010 -0.00008 0.00003 3.13974 D98 -0.00086 -0.00000 0.00010 -0.00010 0.00000 -0.00086 D99 -0.00210 0.00000 -0.00011 0.00011 -0.00000 -0.00210 D100 3.14051 0.00000 -0.00012 0.00009 -0.00003 3.14049 D101 -3.13928 -0.00000 -0.00038 0.00013 -0.00026 -3.13953 D102 0.00811 -0.00000 -0.00065 0.00010 -0.00055 0.00756 D103 0.00269 -0.00000 -0.00019 -0.00007 -0.00026 0.00243 D104 -3.13311 -0.00000 -0.00045 -0.00010 -0.00055 -3.13366 D105 3.14020 -0.00000 0.00033 -0.00013 0.00020 3.14040 D106 0.00025 0.00000 0.00030 -0.00011 0.00019 0.00044 D107 -0.00176 0.00000 0.00014 0.00006 0.00020 -0.00156 D108 3.14148 0.00000 0.00011 0.00008 0.00019 -3.14152 D109 -0.00192 0.00000 0.00010 0.00005 0.00015 -0.00177 D110 -3.14036 -0.00000 -0.00002 -0.00000 -0.00003 -3.14039 D111 3.13395 0.00000 0.00036 0.00008 0.00044 3.13439 D112 -0.00448 0.00000 0.00024 0.00002 0.00026 -0.00422 D113 0.00007 -0.00000 -0.00000 -0.00003 -0.00003 0.00004 D114 -3.14089 0.00000 -0.00011 0.00004 -0.00006 -3.14095 D115 3.14000 -0.00000 0.00003 -0.00005 -0.00003 3.13997 D116 -0.00096 0.00000 -0.00008 0.00002 -0.00005 -0.00102 D117 0.00019 -0.00000 0.00004 -0.00003 0.00002 0.00021 D118 -3.13984 -0.00000 -0.00001 -0.00007 -0.00008 -3.13992 D119 3.13864 0.00000 0.00016 0.00003 0.00020 3.13884 D120 -0.00139 -0.00000 0.00011 -0.00002 0.00010 -0.00129 D121 0.00072 0.00000 -0.00009 0.00002 -0.00008 0.00065 D122 3.14076 0.00000 -0.00004 0.00006 0.00002 3.14078 D123 -3.14150 -0.00000 0.00001 -0.00006 -0.00005 -3.14154 D124 -0.00146 0.00000 0.00006 -0.00001 0.00005 -0.00141 Item Value Threshold Converged? Maximum Force 0.000076 0.000002 NO RMS Force 0.000015 0.000001 NO Maximum Displacement 0.015922 0.000006 NO RMS Displacement 0.002735 0.000004 NO Predicted change in Energy=-2.524588D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747532 -1.561424 2.600789 2 9 0 -3.558505 -0.956106 1.729056 3 9 0 -6.921925 -0.959306 -1.515955 4 8 0 -0.782263 0.324404 -1.208609 5 7 0 -2.192819 1.986056 0.816386 6 7 0 1.565434 -1.040838 0.233871 7 7 0 -1.984742 2.729574 -0.291240 8 7 0 -3.808253 3.455193 0.812216 9 7 0 8.667929 0.757702 -1.747219 10 6 0 -1.504139 -0.180754 -0.112322 11 6 0 -0.862839 -1.541981 0.274011 12 6 0 -1.382543 0.814641 1.060950 13 6 0 -2.968327 -0.393967 -0.487290 14 6 0 -0.774529 -2.470222 -0.933945 15 6 0 0.493752 -1.359533 0.887874 16 6 0 -3.929761 -0.773863 0.441927 17 6 0 -3.406148 -0.213109 -1.796501 18 6 0 2.658895 -0.931646 1.061814 19 6 0 -5.260396 -0.970581 0.131825 20 6 0 -4.732487 -0.399918 -2.160969 21 6 0 -3.288419 2.421860 1.450553 22 6 0 2.399760 -1.177382 2.382952 23 6 0 -5.636135 -0.775895 -1.185090 24 6 0 3.956314 -0.572906 0.480015 25 6 0 -2.978540 3.597589 -0.245926 26 6 0 5.121939 -0.530571 1.252736 27 6 0 4.037318 -0.264496 -0.881900 28 6 0 6.334122 -0.187932 0.686363 29 6 0 5.244731 0.078754 -1.460061 30 6 0 6.401808 0.119214 -0.676851 31 6 0 7.651884 0.471742 -1.267056 32 1 0 -1.516005 -1.983402 1.027300 33 1 0 -0.340543 1.117289 1.147304 34 1 0 -1.707070 0.377397 1.999963 35 1 0 -0.102188 -2.047398 -1.676079 36 1 0 -1.756378 -2.607470 -1.383776 37 1 0 -0.393139 -3.443504 -0.630645 38 1 0 -1.027385 1.260181 -1.299518 39 1 0 -2.678172 0.075455 -2.539709 40 1 0 -5.971890 -1.260977 0.889086 41 1 0 -5.064756 -0.258804 -3.178423 42 1 0 -3.655835 1.967934 2.355602 43 1 0 3.074594 -1.155401 3.221122 44 1 0 -3.100389 4.357064 -0.999855 45 1 0 5.087265 -0.771656 2.305528 46 1 0 3.137361 -0.297370 -1.477296 47 1 0 7.229172 -0.158926 1.290423 48 1 0 5.298309 0.316103 -2.512647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434893 0.000000 3 F 8.725291 4.673618 0.000000 4 O 4.517536 4.239941 6.279954 0.000000 5 N 4.941090 3.369627 6.039819 2.975124 0.000000 6 N 2.557788 5.338306 8.666245 3.075112 4.860646 7 N 5.851651 4.488047 6.283593 2.841192 1.350167 8 N 7.008610 4.512486 5.882442 4.800228 2.183577 9 N 9.328248 12.826040 15.685826 9.475440 11.226610 10 C 3.786455 2.865705 5.650552 1.406462 2.455981 11 C 2.829765 3.118817 6.344763 2.384963 3.809208 12 C 3.543164 2.883873 6.361767 2.398242 1.445189 13 C 4.970593 2.361462 4.124160 2.411480 2.822321 14 C 3.954356 4.139402 6.357050 2.808101 4.993358 15 C 1.743342 4.158260 7.805822 2.976424 4.291357 16 C 5.211335 1.351942 3.580605 3.719839 3.282429 17 C 6.197352 3.606219 3.605025 2.742135 3.624317 18 C 2.533451 6.253149 9.921581 4.309762 5.666776 19 C 6.522275 2.334050 2.340083 4.850508 4.315131 20 C 7.352146 4.101205 2.350021 4.127457 4.583386 21 C 5.786060 3.400172 5.782285 4.213228 1.338818 22 C 1.710205 5.998122 10.106574 5.027916 5.792516 23 C 7.463319 3.583472 1.340286 4.977076 4.846721 24 C 3.971289 7.627545 11.066584 5.109865 6.668828 25 C 6.971572 4.997305 6.158616 4.057603 2.083964 26 C 4.692051 8.703911 12.365441 6.453588 7.747870 27 C 4.963249 8.061758 10.999536 4.866406 6.838404 28 C 6.063126 9.977042 13.459866 7.382164 8.800673 29 C 6.277379 9.420104 12.210987 6.037237 8.008568 30 C 6.748208 10.303035 13.393624 7.206646 8.920901 31 C 8.170929 11.691375 14.646015 8.435636 10.176053 32 H 2.788822 2.391570 6.061427 3.296003 4.032265 33 H 3.236051 3.872039 7.397282 2.524700 2.072484 34 H 3.185136 2.297701 6.429865 3.339612 2.055380 35 H 4.387460 4.973127 6.907851 2.511270 5.181880 36 H 4.820844 3.957826 5.423725 3.094425 5.111915 37 H 3.909670 4.666355 7.041311 3.831786 5.900243 38 H 5.130710 4.526672 6.302267 0.971611 2.522337 39 H 6.390582 4.479002 4.486450 2.329866 3.892215 40 H 6.940521 2.573504 2.603420 5.817730 4.982960 41 H 8.299325 5.180577 2.589127 4.749741 5.407950 42 H 5.648551 2.991997 5.850216 4.864382 2.123660 43 H 2.442312 6.801763 11.063849 6.057036 6.587651 44 H 7.924622 5.990543 6.567670 4.656140 3.121554 45 H 4.420882 8.666930 12.603951 6.928337 7.926041 46 H 4.892841 7.453137 10.081116 3.977719 6.235851 47 H 6.759861 10.825981 14.448872 8.406061 9.674687 48 H 7.098022 9.902207 12.326969 6.218837 8.365895 6 7 8 9 10 6 N 0.000000 7 N 5.205334 0.000000 8 N 7.030312 2.251516 0.000000 9 N 7.589788 10.931037 13.018536 0.000000 10 C 3.206536 2.955165 4.402706 10.345267 0.000000 11 C 2.479772 4.452456 5.825536 10.010467 1.553531 12 C 3.580144 2.420336 3.594224 10.435566 1.543426 13 C 4.636109 3.280608 4.148521 11.760791 1.526404 14 C 2.980329 5.377320 6.882085 10.012038 2.539500 15 C 1.295295 4.924840 6.457133 8.845539 2.526160 16 C 5.505609 4.073660 4.246974 12.877882 2.557853 17 C 5.433615 3.597998 4.519240 12.113142 2.540697 18 C 1.375889 6.066190 7.818610 6.844928 4.390135 19 C 6.826954 4.959843 4.707348 14.160367 3.846154 20 C 6.768297 4.565053 4.955392 13.456686 3.829780 21 C 6.085268 2.197295 1.321165 12.487971 3.521340 22 C 2.309392 6.452865 7.903631 7.751954 4.739207 23 C 7.344811 5.140034 5.023194 14.397019 4.310268 24 C 2.448643 6.840859 8.753538 5.378699 5.506468 25 C 6.510984 1.320280 1.352170 12.081353 4.058028 26 C 3.734593 7.969776 9.789213 4.820106 6.774265 27 C 2.820968 6.751189 8.846417 4.820396 5.595267 28 C 4.865448 8.869670 10.777567 3.501885 7.878850 29 C 4.202394 7.788342 9.925729 3.501673 6.887016 30 C 5.056248 8.791866 10.843958 2.586244 7.931751 31 C 6.448686 9.945581 12.023273 1.159602 9.251590 32 H 3.318618 4.916341 5.905842 10.905233 2.132703 33 H 3.020699 2.715191 4.195604 9.468903 2.150704 34 H 3.979919 3.295368 3.911335 11.037509 2.194188 35 H 2.728010 5.318013 7.085551 9.208072 2.809834 36 H 4.013172 5.452506 6.766716 10.960047 2.751212 37 H 3.218105 6.383987 7.831785 10.049867 3.485472 38 H 3.790604 2.022938 4.124406 9.718643 1.926920 39 H 5.191055 3.546943 4.892351 11.394188 2.708543 40 H 7.568952 5.763247 5.189363 15.011644 4.704307 41 H 7.497649 5.172303 5.594441 13.844430 4.699474 42 H 6.388749 3.221555 2.148770 13.045036 3.916287 43 H 3.348785 7.281937 8.627514 7.722031 5.746876 44 H 7.240810 2.096551 2.144305 12.329123 4.891577 45 H 4.094815 8.307533 9.961248 5.620040 7.045691 46 H 2.439629 6.066718 8.219802 5.636773 4.839450 47 H 5.828550 9.784748 11.623910 3.483891 8.845275 48 H 4.828975 7.987636 10.190096 3.483565 7.230610 11 12 13 14 15 11 C 0.000000 12 C 2.538314 0.000000 13 C 2.516067 2.524380 0.000000 14 C 1.525971 3.890966 3.053372 0.000000 15 C 1.500152 2.877060 3.848297 2.482175 0.000000 16 C 3.166103 3.065103 1.390007 3.837466 4.484345 17 C 3.538551 3.649147 1.392275 3.572671 4.871281 18 C 3.660021 4.402583 5.861267 4.258952 2.213862 19 C 4.436803 4.368986 2.443229 4.848483 5.816624 20 C 4.712495 4.803961 2.431768 4.632189 6.126164 21 C 4.793718 2.523353 3.433159 5.994827 5.377766 22 C 3.901937 4.474557 6.137457 4.769628 2.429259 23 C 5.049774 5.066315 2.783881 5.154516 6.497179 24 C 4.919937 5.546725 6.994165 5.289609 3.574138 25 C 5.582268 3.464092 3.998861 6.492255 6.157547 26 C 6.148042 6.644897 8.276397 6.581197 4.715974 27 C 5.194193 5.857823 7.017944 5.293563 4.109509 28 C 7.334830 7.790531 9.378458 7.639841 5.960132 29 C 6.552572 7.128659 8.283965 6.557863 5.491199 30 C 7.512577 8.006228 9.386092 7.633550 6.288098 31 C 8.884283 9.335848 10.683930 8.931436 7.696502 32 H 1.090377 2.801427 2.632399 2.152502 2.108975 33 H 2.847306 1.088493 3.443986 4.170153 2.626405 34 H 2.715815 1.085471 2.893475 4.193612 3.016171 35 H 2.153344 4.161960 3.515936 1.087007 2.720691 36 H 2.163778 4.222237 2.678078 1.088674 3.432321 37 H 2.157500 4.687452 3.993972 1.088451 2.726795 38 H 3.217947 2.428261 2.676411 3.756792 3.736502 39 H 3.718676 3.897409 2.125316 3.561293 4.885553 40 H 5.153609 5.039825 3.415774 5.638996 6.466394 41 H 5.587661 5.716928 3.414012 5.322978 6.974482 42 H 4.945033 2.859033 3.759426 6.230592 5.517730 43 H 4.933385 5.330430 7.130848 5.814558 3.485177 44 H 6.436467 4.443723 4.780425 7.212892 7.011481 45 H 6.334366 6.776704 8.534345 6.909409 4.843108 46 H 4.540676 5.301773 6.186184 4.507705 3.702822 47 H 8.272036 8.669609 10.353960 8.622594 6.853421 48 H 7.012680 7.592951 8.540699 6.865513 6.120054 16 17 18 19 20 16 C 0.000000 17 C 2.366258 0.000000 18 C 6.619633 6.743219 0.000000 19 C 1.380380 2.780368 7.973805 0.000000 20 C 2.749413 1.388132 8.080940 2.421002 0.000000 21 C 3.411934 4.183334 6.838689 4.139613 4.805295 22 C 6.632740 7.218463 1.368555 7.986759 8.492386 23 C 2.357731 2.379789 8.595368 1.383238 1.382129 24 C 7.888727 7.714779 1.466452 9.231854 9.082950 25 C 4.526319 4.136249 7.348798 5.120326 4.766947 26 C 9.091198 9.062389 2.502778 10.451934 10.429773 27 C 8.092362 7.499621 2.474502 9.379428 8.863624 28 C 10.283499 10.051771 3.768470 11.634126 11.429001 29 C 9.408285 8.662337 3.750641 10.676746 10.013255 30 C 10.430272 9.877249 4.258716 11.740895 11.244760 31 C 11.773133 11.091862 5.685338 13.067675 12.447149 32 H 2.762583 3.831505 4.305481 3.980973 4.797733 33 H 4.117827 4.453524 3.633465 5.440161 5.704013 34 H 2.948429 4.201036 4.653533 4.234750 5.202953 35 H 4.556112 3.780909 4.045311 5.570921 4.938520 36 H 3.379186 2.936843 5.318264 4.153865 3.786098 37 H 4.559066 4.568686 4.299856 5.512431 5.516815 38 H 3.948893 2.841845 4.895779 4.994339 4.150398 39 H 3.343346 1.079617 6.516863 3.859943 2.142342 40 H 2.146514 3.859203 8.638793 1.078887 3.402996 41 H 3.828894 2.159346 8.836691 3.391555 1.079596 42 H 3.354794 4.696728 7.068046 4.019287 5.212036 43 H 7.545230 8.250120 2.210313 8.891005 9.512527 44 H 5.393794 4.649152 8.086426 5.859192 5.161473 45 H 9.207593 9.448633 2.733020 10.575379 10.794226 46 H 7.338575 6.551832 2.660510 8.576993 7.900154 47 H 11.208027 11.074387 4.640774 12.569425 12.451966 48 H 9.750631 8.749885 4.615209 10.960613 10.062466 21 22 23 24 25 21 C 0.000000 22 C 6.795535 0.000000 23 C 4.762775 8.801575 0.000000 24 C 7.899160 2.531683 9.738011 0.000000 25 C 2.087201 7.657510 5.203095 8.124791 0.000000 26 C 8.915722 3.017616 11.033555 1.399133 9.214416 27 C 8.143910 3.764865 9.691705 1.398746 8.033831 28 C 9.999415 4.397343 12.129925 2.417593 10.095792 29 C 9.315389 4.943732 10.917842 2.418382 9.026545 30 C 10.184721 5.201917 12.081871 2.792456 10.013777 31 C 11.440218 6.605072 13.346713 4.219098 11.127423 32 H 4.767277 4.221454 4.829929 5.677613 5.908264 33 H 3.237876 3.781745 6.088308 4.665299 3.879692 34 H 2.642413 4.407955 5.187696 5.940306 4.126778 35 H 6.316817 4.846896 5.699330 4.826418 6.494970 36 H 5.972833 5.788512 4.294958 6.344132 6.425819 37 H 6.864148 4.692266 5.908684 5.328381 7.510612 38 H 3.744953 5.589957 5.039769 5.600375 3.221885 39 H 4.669069 7.182449 3.362935 7.318163 4.213916 40 H 4.591248 8.504302 2.156442 9.960423 5.818425 41 H 5.636378 9.353698 2.137109 9.739739 5.274808 42 H 1.077106 6.823782 4.897620 8.241269 3.143637 43 H 7.511302 1.076296 9.769111 2.937754 8.441077 44 H 3.128078 8.504417 5.728140 8.734511 1.077060 45 H 9.004533 2.719060 11.277222 2.156629 9.521420 46 H 7.566847 4.027404 8.791394 2.139548 7.354674 47 H 10.830781 5.055105 13.115828 3.397019 10.984952 48 H 9.688811 5.882089 11.068736 3.398133 9.187623 26 27 28 29 30 26 C 0.000000 27 C 2.409122 0.000000 28 C 1.381147 2.782197 0.000000 29 C 2.783096 1.382005 2.421783 0.000000 30 C 2.404910 2.404182 1.399026 1.397813 0.000000 31 C 3.708721 3.708838 2.446940 2.446646 1.426642 32 H 6.798811 6.118748 8.060052 7.493130 8.367609 33 H 5.706598 5.019230 6.816687 6.250775 7.055706 34 H 6.929511 6.458727 8.167369 7.771003 8.543179 35 H 6.178206 4.576567 7.103861 5.758188 6.927816 36 H 7.653492 6.269634 8.694586 7.499143 8.630790 37 H 6.515243 5.458770 7.588762 6.699240 7.672445 38 H 6.894561 5.305682 7.760962 6.384432 7.542044 39 H 8.694345 6.925439 9.575926 7.996127 9.269207 40 H 11.123793 10.213404 12.354370 11.538022 12.548526 41 H 11.112056 9.387321 12.036445 10.457161 11.742353 42 H 9.192832 8.640010 10.355354 9.866528 10.666290 43 H 2.908019 4.307591 4.240934 5.305291 5.281022 44 H 9.826994 8.504093 10.607088 9.389183 10.409393 45 H 1.080599 3.394009 2.125342 3.863632 3.378795 46 H 3.383195 1.079583 3.861693 2.140741 3.386867 47 H 2.140087 3.862391 1.080206 3.399950 2.152223 48 H 3.863428 2.141618 3.400092 1.080343 2.150958 31 32 33 34 35 31 C 0.000000 32 H 9.764322 0.000000 33 H 8.374052 3.318191 0.000000 34 H 9.913241 2.560459 1.772530 0.000000 35 H 8.163271 3.051432 4.247770 4.687064 0.000000 36 H 9.900028 2.502105 4.720676 4.512377 1.770724 37 H 8.969759 2.478206 4.895375 4.821389 1.768247 38 H 8.715067 4.021649 2.545409 3.482507 3.455122 39 H 10.415697 4.279378 4.488206 4.652185 3.447906 40 H 13.901744 4.516184 6.118406 4.701809 6.453831 41 H 12.880215 5.766800 6.551621 6.204393 5.484814 42 H 11.967738 4.685757 3.629703 2.540467 6.708633 43 H 6.613843 5.154807 4.596629 5.167689 5.905098 44 H 11.435843 6.842598 4.766884 5.174746 7.103776 45 H 4.570193 6.834132 5.862652 6.897585 6.664168 46 H 4.584392 5.547028 4.581004 6.001263 3.687383 47 H 2.667795 8.937341 7.677876 8.980396 8.131132 48 H 2.667402 8.015848 6.770066 8.333231 5.954103 36 37 38 39 40 36 H 0.000000 37 H 1.767648 0.000000 38 H 3.936654 4.793152 0.000000 39 H 3.063327 4.609661 2.380493 0.000000 40 H 4.974886 6.180248 5.966101 4.938751 0.000000 41 H 4.436480 6.201410 4.705099 2.493083 4.286243 42 H 6.206868 6.989028 4.557365 5.338667 4.235640 43 H 6.830218 5.665395 6.564865 8.233863 9.342827 44 H 7.103414 8.265251 3.738694 4.569638 6.586046 45 H 7.988530 6.767179 7.383336 9.192167 11.160226 46 H 5.412392 4.804103 4.450020 5.923525 9.460801 47 H 9.689521 8.519307 8.768830 10.624515 13.253061 48 H 7.719471 7.075956 6.509790 7.980156 11.877557 41 42 43 44 45 41 H 0.000000 42 H 6.129344 0.000000 43 H 10.392646 7.470143 0.000000 44 H 5.469107 4.156388 9.291627 0.000000 45 H 11.549903 9.162405 2.244196 10.211121 0.000000 46 H 8.376756 8.122206 4.776535 7.797515 4.282152 47 H 13.081331 11.141881 4.688398 11.503885 2.448191 48 H 10.400331 10.324974 6.323475 9.442247 4.943942 46 47 48 46 H 0.000000 47 H 4.941897 0.000000 48 H 2.473458 4.291530 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900209 0.0620157 0.0603159 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.2851696157 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2453557425 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.chk" B after Tr= 0.000072 -0.000103 0.000143 Rot= 1.000000 -0.000150 -0.000003 0.000005 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2409. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3148 635. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2603. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1354 783. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946301 A.U. after 7 cycles NFock= 7 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 -0.000038326 0.000002408 -0.000063597 2 9 -0.000010299 -0.000001087 -0.000009291 3 9 -0.000005885 -0.000000804 0.000002854 4 8 -0.000005294 0.000018994 -0.000025710 5 7 0.000021693 0.000006590 0.000036668 6 7 0.000043753 0.000003074 0.000025231 7 7 -0.000002207 0.000025160 -0.000009838 8 7 0.000039685 -0.000033654 -0.000024660 9 7 -0.000034862 0.000005116 0.000018381 10 6 0.000008300 -0.000054706 0.000017785 11 6 -0.000009761 0.000048678 0.000002035 12 6 -0.000020244 0.000001262 0.000010525 13 6 -0.000008815 0.000016707 -0.000066981 14 6 0.000005012 -0.000021643 -0.000016455 15 6 0.000013559 -0.000003406 0.000045724 16 6 -0.000017383 -0.000014126 0.000049789 17 6 0.000035884 0.000004780 0.000045318 18 6 -0.000053433 0.000006109 -0.000028367 19 6 0.000013005 0.000001215 0.000004275 20 6 -0.000038631 -0.000015091 0.000006722 21 6 0.000008853 -0.000036390 0.000017620 22 6 0.000030177 -0.000017214 0.000033617 23 6 0.000022341 0.000012059 -0.000034967 24 6 0.000023273 -0.000000354 -0.000005973 25 6 -0.000037298 0.000024730 0.000000390 26 6 0.000012124 0.000007896 -0.000020995 27 6 -0.000007115 0.000003406 -0.000015764 28 6 -0.000039096 -0.000006460 0.000003563 29 6 0.000007115 -0.000003437 0.000037610 30 6 0.000000610 0.000013389 -0.000006359 31 6 0.000045859 -0.000001871 -0.000030523 32 1 0.000007559 -0.000020883 0.000010446 33 1 0.000001690 -0.000002690 -0.000003283 34 1 -0.000006718 -0.000009470 -0.000007381 35 1 -0.000003727 0.000006591 0.000003052 36 1 -0.000001461 0.000002329 -0.000004425 37 1 -0.000001866 -0.000000321 -0.000007643 38 1 0.000000507 0.000004815 -0.000002589 39 1 0.000005064 0.000002823 0.000001465 40 1 0.000000809 -0.000002979 -0.000001768 41 1 -0.000002953 0.000004976 0.000003054 42 1 -0.000009910 0.000010537 0.000013522 43 1 0.000004728 0.000001453 -0.000009236 44 1 0.000001150 0.000004296 0.000001212 45 1 -0.000001065 -0.000002841 0.000008931 46 1 -0.000006528 -0.000000416 0.000004098 47 1 0.000007993 0.000002695 -0.000001842 48 1 0.000002131 0.000007754 -0.000006239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066981 RMS 0.000020553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050655 RMS 0.000010958 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= -2.53D-07 DEPred=-2.52D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.12D-02 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00084 0.00272 0.00431 0.00565 0.00718 Eigenvalues --- 0.00984 0.01085 0.01332 0.01579 0.01738 Eigenvalues --- 0.01758 0.01799 0.01856 0.02031 0.02109 Eigenvalues --- 0.02117 0.02178 0.02187 0.02198 0.02221 Eigenvalues --- 0.02226 0.02235 0.02238 0.02255 0.02260 Eigenvalues --- 0.02285 0.02294 0.02315 0.02318 0.02331 Eigenvalues --- 0.02389 0.02468 0.02482 0.02541 0.02579 Eigenvalues --- 0.03015 0.03370 0.03981 0.04904 0.05065 Eigenvalues --- 0.05534 0.05678 0.05745 0.05890 0.06073 Eigenvalues --- 0.06752 0.07141 0.08155 0.09346 0.12847 Eigenvalues --- 0.15421 0.15964 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16005 0.16008 Eigenvalues --- 0.16026 0.16037 0.16119 0.16496 0.16902 Eigenvalues --- 0.18118 0.18767 0.19450 0.22047 0.22433 Eigenvalues --- 0.22574 0.22783 0.23147 0.23719 0.24035 Eigenvalues --- 0.24295 0.24617 0.24782 0.24976 0.25024 Eigenvalues --- 0.25071 0.25272 0.25460 0.25640 0.27112 Eigenvalues --- 0.27645 0.28272 0.29104 0.29650 0.31020 Eigenvalues --- 0.31615 0.32681 0.33926 0.34522 0.34936 Eigenvalues --- 0.34975 0.35026 0.35178 0.35342 0.35880 Eigenvalues --- 0.35934 0.35935 0.35993 0.36024 0.36058 Eigenvalues --- 0.36152 0.36337 0.36377 0.36494 0.36515 Eigenvalues --- 0.37524 0.41094 0.41459 0.42154 0.42910 Eigenvalues --- 0.43507 0.45094 0.46026 0.46438 0.46923 Eigenvalues --- 0.47299 0.47859 0.48057 0.48203 0.48443 Eigenvalues --- 0.48825 0.49410 0.50159 0.51310 0.53330 Eigenvalues --- 0.53532 0.54606 0.55918 0.57272 0.61410 Eigenvalues --- 0.64431 0.65797 1.29031 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.05807042D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.01752 0.44794 -0.25963 -0.61686 0.40627 RFO-DIIS coefs: 0.08865 -0.10165 0.01776 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00127076 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29444 -0.00005 -0.00010 -0.00010 -0.00020 3.29424 R2 3.23182 0.00002 -0.00006 0.00009 0.00003 3.23185 R3 2.55480 -0.00001 -0.00002 -0.00001 -0.00003 2.55477 R4 2.53277 0.00001 0.00007 -0.00003 0.00004 2.53282 R5 2.65783 0.00003 0.00003 0.00005 0.00008 2.65790 R6 1.83608 0.00000 -0.00000 0.00001 0.00001 1.83609 R7 2.55145 0.00004 0.00002 0.00005 0.00006 2.55151 R8 2.73101 -0.00001 0.00006 -0.00003 0.00002 2.73103 R9 2.53000 -0.00001 -0.00005 0.00002 -0.00003 2.52997 R10 2.44775 0.00000 0.00004 -0.00002 0.00002 2.44777 R11 2.60005 -0.00004 0.00003 -0.00010 -0.00007 2.59998 R12 2.49497 0.00000 -0.00002 0.00003 0.00001 2.49498 R13 2.49664 0.00000 0.00003 -0.00002 0.00001 2.49665 R14 2.55523 -0.00002 0.00001 -0.00007 -0.00005 2.55518 R15 2.19133 -0.00004 -0.00000 -0.00002 -0.00003 2.19130 R16 2.93575 -0.00001 -0.00008 -0.00003 -0.00011 2.93564 R17 2.91665 0.00001 0.00002 0.00000 0.00002 2.91668 R18 2.88448 0.00001 -0.00001 -0.00001 -0.00002 2.88446 R19 2.88367 0.00002 -0.00003 0.00006 0.00003 2.88370 R20 2.83488 0.00001 0.00000 0.00001 0.00001 2.83489 R21 2.06051 0.00001 -0.00001 0.00006 0.00004 2.06055 R22 2.05695 0.00000 0.00001 -0.00000 0.00000 2.05695 R23 2.05124 -0.00000 0.00000 0.00001 0.00001 2.05125 R24 2.62673 0.00004 0.00003 0.00002 0.00005 2.62679 R25 2.63102 -0.00004 -0.00002 -0.00006 -0.00008 2.63093 R26 2.05415 -0.00000 0.00000 -0.00001 -0.00001 2.05414 R27 2.05730 0.00000 0.00002 -0.00001 0.00002 2.05731 R28 2.05688 -0.00000 0.00001 -0.00001 0.00000 2.05688 R29 2.60854 -0.00001 0.00004 -0.00004 0.00000 2.60854 R30 2.62319 0.00002 0.00001 0.00004 0.00005 2.62324 R31 2.04018 0.00000 0.00000 0.00000 0.00001 2.04019 R32 2.58619 0.00002 0.00001 0.00003 0.00004 2.58624 R33 2.77119 0.00001 -0.00001 0.00003 0.00002 2.77121 R34 2.61394 0.00001 -0.00005 0.00005 0.00000 2.61394 R35 2.03880 -0.00000 -0.00001 0.00000 -0.00001 2.03880 R36 2.61184 -0.00003 -0.00001 -0.00004 -0.00005 2.61179 R37 2.04014 -0.00000 -0.00001 -0.00000 -0.00001 2.04013 R38 2.03544 0.00001 0.00001 0.00000 0.00001 2.03545 R39 2.03391 -0.00000 -0.00000 -0.00001 -0.00002 2.03389 R40 2.64398 -0.00001 0.00001 -0.00001 -0.00000 2.64398 R41 2.64325 -0.00000 -0.00003 -0.00000 -0.00004 2.64321 R42 2.03535 0.00001 0.00000 0.00001 0.00001 2.03536 R43 2.60999 -0.00002 0.00000 -0.00003 -0.00002 2.60997 R44 2.04204 0.00001 0.00000 0.00002 0.00002 2.04206 R45 2.61161 -0.00000 0.00003 -0.00001 0.00002 2.61163 R46 2.04012 0.00000 0.00000 0.00001 0.00001 2.04013 R47 2.64378 0.00000 -0.00002 0.00000 -0.00002 2.64376 R48 2.04129 0.00001 -0.00000 0.00002 0.00001 2.04130 R49 2.64148 -0.00001 -0.00001 -0.00002 -0.00003 2.64145 R50 2.04155 0.00001 -0.00001 0.00002 0.00001 2.04156 R51 2.69596 0.00001 0.00002 0.00002 0.00004 2.69600 A1 1.56027 0.00001 0.00003 -0.00000 0.00003 1.56030 A2 1.86436 0.00001 -0.00001 0.00006 0.00005 1.86441 A3 2.09299 0.00002 -0.00002 0.00009 0.00007 2.09306 A4 1.91287 -0.00000 0.00005 -0.00008 -0.00003 1.91284 A5 2.26856 -0.00002 -0.00003 -0.00006 -0.00009 2.26847 A6 1.95328 0.00001 -0.00002 -0.00000 -0.00002 1.95326 A7 1.79045 0.00001 -0.00003 0.00007 0.00003 1.79048 A8 1.79162 0.00004 -0.00001 0.00007 0.00006 1.79168 A9 1.87200 0.00001 -0.00002 0.00006 0.00005 1.87205 A10 1.89701 0.00001 -0.00009 0.00009 -0.00000 1.89701 A11 1.92946 -0.00002 -0.00010 0.00002 -0.00008 1.92939 A12 1.92147 -0.00001 -0.00000 -0.00003 -0.00003 1.92144 A13 1.91205 0.00002 0.00009 -0.00001 0.00008 1.91214 A14 1.93093 0.00000 0.00011 -0.00013 -0.00002 1.93091 A15 1.93910 -0.00001 0.00003 -0.00004 -0.00002 1.93908 A16 1.94818 -0.00000 0.00006 -0.00000 0.00005 1.94823 A17 1.85380 0.00001 0.00000 0.00009 0.00009 1.85389 A18 1.92364 0.00001 0.00007 0.00001 0.00007 1.92371 A19 1.91271 -0.00000 -0.00004 -0.00001 -0.00005 1.91266 A20 1.88414 -0.00001 -0.00012 -0.00004 -0.00016 1.88398 A21 1.92830 0.00001 0.00001 0.00003 0.00004 1.92834 A22 1.90157 -0.00000 -0.00003 0.00007 0.00004 1.90161 A23 1.88102 0.00000 -0.00002 -0.00001 -0.00003 1.88099 A24 1.89130 -0.00000 -0.00005 -0.00002 -0.00006 1.89123 A25 1.95440 -0.00001 0.00009 -0.00013 -0.00005 1.95436 A26 1.90665 0.00001 0.00001 0.00006 0.00007 1.90672 A27 2.13819 0.00002 0.00003 -0.00005 -0.00002 2.13818 A28 2.11122 -0.00002 -0.00002 -0.00000 -0.00002 2.11120 A29 2.03377 0.00001 -0.00001 0.00005 0.00004 2.03381 A30 1.91732 -0.00001 0.00002 -0.00007 -0.00005 1.91727 A31 1.93005 -0.00000 0.00003 -0.00005 -0.00002 1.93003 A32 1.92157 0.00001 0.00001 0.00005 0.00006 1.92164 A33 1.90157 0.00000 -0.00004 0.00001 -0.00003 1.90153 A34 1.89794 0.00000 -0.00000 0.00004 0.00004 1.89798 A35 1.89486 -0.00000 -0.00001 0.00001 0.00000 1.89486 A36 1.98684 0.00000 0.00000 0.00004 0.00004 1.98688 A37 2.11720 -0.00002 -0.00013 -0.00003 -0.00016 2.11703 A38 2.17913 0.00002 0.00013 -0.00000 0.00012 2.17926 A39 2.07527 0.00002 0.00003 -0.00001 0.00002 2.07529 A40 2.04810 -0.00000 -0.00004 0.00007 0.00003 2.04812 A41 2.15978 -0.00002 0.00001 -0.00006 -0.00005 2.15974 A42 2.12925 0.00000 -0.00000 -0.00000 -0.00000 2.12925 A43 2.06010 -0.00001 0.00006 -0.00006 0.00000 2.06010 A44 2.09382 0.00000 -0.00006 0.00006 0.00000 2.09382 A45 2.00003 0.00001 -0.00002 0.00004 0.00002 2.00004 A46 2.07579 -0.00002 0.00004 -0.00009 -0.00005 2.07573 A47 2.20737 0.00001 -0.00002 0.00006 0.00004 2.20741 A48 2.04392 0.00001 -0.00003 0.00004 0.00000 2.04392 A49 2.11342 -0.00000 -0.00002 -0.00000 -0.00002 2.11340 A50 2.12584 -0.00000 0.00005 -0.00003 0.00002 2.12586 A51 2.06681 -0.00000 -0.00000 -0.00001 -0.00002 2.06680 A52 2.12225 0.00000 -0.00001 0.00003 0.00002 2.12227 A53 2.09412 -0.00000 0.00002 -0.00002 -0.00000 2.09412 A54 1.92594 -0.00002 -0.00002 0.00001 -0.00001 1.92593 A55 2.14120 0.00003 0.00005 0.00007 0.00012 2.14132 A56 2.21603 -0.00001 -0.00002 -0.00008 -0.00011 2.21592 A57 1.92433 -0.00002 0.00000 -0.00006 -0.00006 1.92427 A58 2.10730 0.00002 -0.00004 0.00009 0.00005 2.10735 A59 2.25156 0.00000 0.00003 -0.00003 0.00001 2.25156 A60 2.06730 -0.00001 0.00000 -0.00003 -0.00003 2.06728 A61 2.08306 0.00000 -0.00004 0.00004 -0.00000 2.08305 A62 2.13282 0.00000 0.00004 -0.00001 0.00003 2.13285 A63 2.12394 0.00001 -0.00001 0.00005 0.00004 2.12398 A64 2.08457 -0.00001 0.00006 -0.00008 -0.00002 2.08455 A65 2.07467 0.00000 -0.00005 0.00003 -0.00002 2.07465 A66 2.00369 -0.00003 0.00002 -0.00007 -0.00005 2.00364 A67 2.12318 0.00001 0.00001 0.00002 0.00003 2.12321 A68 2.15630 0.00002 -0.00003 0.00005 0.00002 2.15632 A69 2.10856 -0.00000 0.00002 -0.00001 0.00001 2.10857 A70 2.09970 -0.00000 0.00003 -0.00001 0.00002 2.09972 A71 2.07491 0.00000 -0.00005 0.00002 -0.00003 2.07488 A72 2.10911 -0.00001 0.00004 -0.00006 -0.00002 2.10910 A73 2.07372 -0.00000 0.00003 -0.00005 -0.00002 2.07371 A74 2.10034 0.00001 -0.00007 0.00010 0.00003 2.10038 A75 2.09036 0.00001 0.00002 0.00002 0.00004 2.09040 A76 2.09968 0.00000 -0.00003 0.00004 0.00001 2.09969 A77 2.09314 -0.00001 0.00001 -0.00006 -0.00004 2.09309 A78 2.08977 0.00001 -0.00001 0.00006 0.00006 2.08982 A79 2.10075 -0.00000 -0.00001 -0.00001 -0.00002 2.10073 A80 2.09267 -0.00001 0.00002 -0.00005 -0.00003 2.09263 A81 2.09389 -0.00001 -0.00002 -0.00005 -0.00007 2.09382 A82 2.09411 0.00001 0.00002 0.00003 0.00006 2.09417 A83 2.09518 0.00000 -0.00000 0.00001 0.00001 2.09519 A84 3.14188 -0.00000 -0.00003 -0.00006 -0.00009 3.14180 A85 3.14228 -0.00002 -0.00016 -0.00036 -0.00051 3.14177 D1 0.00571 -0.00000 0.00001 -0.00020 -0.00019 0.00552 D2 -3.13068 -0.00000 0.00002 -0.00006 -0.00004 -3.13071 D3 -0.00509 0.00000 0.00002 0.00021 0.00023 -0.00486 D4 3.13780 -0.00000 0.00013 0.00001 0.00014 3.13794 D5 -2.89052 0.00001 0.00012 0.00005 0.00017 -2.89035 D6 -0.81354 -0.00000 0.00006 0.00010 0.00016 -0.81338 D7 1.30894 -0.00001 0.00008 0.00001 0.00009 1.30903 D8 3.02792 -0.00001 -0.00008 -0.00044 -0.00052 3.02740 D9 0.01437 -0.00001 -0.00004 -0.00007 -0.00011 0.01425 D10 -1.01140 0.00000 -0.00005 0.00014 0.00009 -1.01131 D11 1.06446 0.00000 -0.00013 0.00018 0.00006 1.06452 D12 3.13137 0.00001 -0.00015 0.00029 0.00014 3.13151 D13 1.97256 -0.00001 -0.00009 -0.00031 -0.00040 1.97215 D14 -2.23477 -0.00001 -0.00016 -0.00027 -0.00044 -2.23521 D15 -0.16786 0.00000 -0.00019 -0.00016 -0.00035 -0.16821 D16 -0.02072 0.00001 0.00004 0.00012 0.00016 -0.02056 D17 3.12720 0.00000 0.00005 0.00001 0.00006 3.12726 D18 -3.01737 0.00001 0.00008 0.00053 0.00061 -3.01677 D19 0.13054 0.00001 0.00009 0.00042 0.00051 0.13105 D20 -0.00460 -0.00000 -0.00003 0.00012 0.00009 -0.00451 D21 3.13158 -0.00000 -0.00004 -0.00002 -0.00007 3.13151 D22 0.00053 0.00000 0.00004 0.00005 0.00009 0.00063 D23 -3.13914 0.00000 -0.00011 -0.00001 -0.00011 -3.13926 D24 -0.00379 0.00000 0.00003 0.00000 0.00003 -0.00375 D25 3.13261 0.00000 0.00002 -0.00002 0.00000 3.13261 D26 0.01698 -0.00000 -0.00002 -0.00011 -0.00013 0.01686 D27 -3.13127 -0.00000 -0.00003 0.00001 -0.00002 -3.13129 D28 -0.00809 0.00000 -0.00001 0.00006 0.00006 -0.00803 D29 3.13881 0.00000 0.00000 0.00008 0.00009 3.13890 D30 -0.92660 0.00000 0.00038 0.00006 0.00043 -0.92617 D31 1.22826 0.00001 0.00052 0.00003 0.00055 1.22881 D32 -3.00548 0.00000 0.00041 0.00004 0.00044 -3.00504 D33 -2.98776 -0.00000 0.00049 -0.00007 0.00043 -2.98733 D34 -0.83290 0.00001 0.00064 -0.00009 0.00054 -0.83236 D35 1.21655 0.00000 0.00052 -0.00009 0.00044 1.21698 D36 1.16826 -0.00000 0.00030 0.00012 0.00042 1.16868 D37 -2.96007 0.00001 0.00045 0.00009 0.00054 -2.95953 D38 -0.91062 -0.00000 0.00033 0.00010 0.00043 -0.91019 D39 1.28824 -0.00001 -0.00008 -0.00011 -0.00019 1.28805 D40 -0.79384 -0.00001 -0.00002 -0.00020 -0.00022 -0.79406 D41 -2.89802 -0.00001 -0.00005 -0.00018 -0.00023 -2.89825 D42 -2.94926 -0.00000 -0.00016 0.00000 -0.00015 -2.94942 D43 1.25183 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0.00004 0.00021 0.00026 1.06993 D62 -1.02427 0.00001 0.00004 0.00019 0.00023 -1.02405 D63 1.84416 0.00000 0.00071 -0.00015 0.00056 1.84472 D64 -1.29164 0.00000 0.00072 0.00001 0.00073 -1.29091 D65 -2.27544 -0.00000 0.00083 -0.00020 0.00063 -2.27481 D66 0.87196 0.00000 0.00084 -0.00005 0.00080 0.87275 D67 -0.18691 -0.00000 0.00075 -0.00023 0.00052 -0.18639 D68 2.96048 -0.00000 0.00076 -0.00008 0.00069 2.96117 D69 0.00567 0.00000 -0.00004 -0.00006 -0.00010 0.00557 D70 3.13882 -0.00000 -0.00006 -0.00003 -0.00009 3.13873 D71 -3.13569 0.00000 0.00005 -0.00005 0.00000 -3.13569 D72 -0.00254 0.00000 0.00004 -0.00003 0.00001 -0.00253 D73 -3.14056 0.00000 0.00007 -0.00000 0.00007 -3.14049 D74 0.00748 0.00000 0.00010 -0.00001 0.00010 0.00757 D75 0.00080 -0.00000 -0.00002 -0.00000 -0.00002 0.00078 D76 -3.13435 -0.00000 0.00001 -0.00001 -0.00000 -3.13435 D77 3.13578 -0.00000 -0.00005 0.00005 -0.00000 3.13578 D78 -0.00302 -0.00000 -0.00004 0.00004 0.00000 -0.00302 D79 0.00251 0.00000 -0.00003 0.00002 -0.00001 0.00250 D80 -3.13629 0.00000 -0.00002 0.00002 -0.00000 -3.13630 D81 0.00081 0.00000 -0.00000 0.00004 0.00004 0.00085 D82 -3.14053 -0.00000 0.00001 -0.00005 -0.00004 -3.14058 D83 3.13584 0.00000 -0.00003 0.00005 0.00002 3.13585 D84 -0.00551 -0.00000 -0.00002 -0.00005 -0.00007 -0.00557 D85 0.00376 -0.00000 -0.00004 -0.00020 -0.00023 0.00352 D86 -3.13927 0.00000 -0.00016 0.00002 -0.00013 -3.13941 D87 -3.13992 -0.00000 0.00013 -0.00013 -0.00001 -3.13993 D88 0.00024 0.00000 0.00001 0.00009 0.00009 0.00033 D89 -3.06817 -0.00000 -0.00183 0.00000 -0.00183 -3.07000 D90 0.07305 -0.00000 -0.00179 -0.00002 -0.00182 0.07123 D91 0.07559 -0.00001 -0.00200 -0.00006 -0.00206 0.07353 D92 -3.06638 -0.00000 -0.00197 -0.00009 -0.00205 -3.06843 D93 -3.14133 0.00000 0.00002 -0.00001 0.00002 -3.14131 D94 -0.00072 -0.00000 0.00001 0.00002 0.00002 -0.00070 D95 -0.00255 0.00000 0.00001 0.00000 0.00001 -0.00254 D96 3.13806 -0.00000 -0.00000 0.00002 0.00002 3.13808 D97 3.13974 -0.00000 -0.00001 -0.00002 -0.00003 3.13971 D98 -0.00086 -0.00000 0.00001 -0.00005 -0.00004 -0.00090 D99 -0.00210 0.00000 -0.00002 0.00007 0.00005 -0.00205 D100 3.14049 0.00000 -0.00000 0.00004 0.00004 3.14053 D101 -3.13953 0.00000 -0.00010 0.00002 -0.00008 -3.13961 D102 0.00756 0.00000 -0.00022 0.00001 -0.00020 0.00736 D103 0.00243 -0.00000 -0.00013 0.00004 -0.00009 0.00234 D104 -3.13366 -0.00000 -0.00025 0.00004 -0.00021 -3.13387 D105 3.14040 -0.00000 0.00007 -0.00001 0.00006 3.14046 D106 0.00044 -0.00000 0.00008 -0.00004 0.00003 0.00047 D107 -0.00156 0.00000 0.00011 -0.00003 0.00007 -0.00149 D108 -3.14152 0.00000 0.00011 -0.00007 0.00004 -3.14148 D109 -0.00177 -0.00000 0.00007 -0.00003 0.00004 -0.00173 D110 -3.14039 -0.00000 -0.00001 -0.00001 -0.00002 -3.14040 D111 3.13439 0.00000 0.00018 -0.00002 0.00016 3.13456 D112 -0.00422 0.00000 0.00011 -0.00000 0.00011 -0.00411 D113 0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00003 D114 -3.14095 0.00000 -0.00002 -0.00000 -0.00003 -3.14098 D115 3.13997 0.00000 -0.00002 0.00004 0.00002 3.14000 D116 -0.00102 0.00000 -0.00003 0.00003 0.00001 -0.00101 D117 0.00021 0.00000 0.00003 -0.00000 0.00002 0.00024 D118 -3.13992 0.00000 -0.00002 0.00004 0.00002 -3.13990 D119 3.13884 0.00000 0.00010 -0.00002 0.00008 3.13892 D120 -0.00129 0.00000 0.00005 0.00002 0.00007 -0.00122 D121 0.00065 -0.00000 -0.00005 0.00001 -0.00004 0.00061 D122 3.14078 -0.00000 -0.00000 -0.00003 -0.00003 3.14075 D123 -3.14154 -0.00000 -0.00004 0.00002 -0.00002 -3.14157 D124 -0.00141 -0.00000 0.00001 -0.00002 -0.00002 -0.00143 Item Value Threshold Converged? Maximum Force 0.000051 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.006576 0.000006 NO RMS Displacement 0.001271 0.000004 NO Predicted change in Energy=-8.842885D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747215 -1.563409 2.599896 2 9 0 -3.557931 -0.955729 1.729434 3 9 0 -6.922723 -0.957889 -1.514166 4 8 0 -0.782604 0.323763 -1.209581 5 7 0 -2.191678 1.985926 0.815980 6 7 0 1.565351 -1.040918 0.233535 7 7 0 -1.983867 2.729352 -0.291798 8 7 0 -3.807165 3.454981 0.811892 9 7 0 8.667703 0.759810 -1.745921 10 6 0 -1.504083 -0.181217 -0.112900 11 6 0 -0.862933 -1.542506 0.273240 12 6 0 -1.381731 0.814214 1.060281 13 6 0 -2.968479 -0.394013 -0.487239 14 6 0 -0.774816 -2.470628 -0.934841 15 6 0 0.493662 -1.360336 0.887193 16 6 0 -3.929664 -0.773457 0.442462 17 6 0 -3.406754 -0.213099 -1.796243 18 6 0 2.658672 -0.932194 1.061663 19 6 0 -5.260500 -0.969683 0.132912 20 6 0 -4.733338 -0.399448 -2.160156 21 6 0 -3.287105 2.421826 1.450346 22 6 0 2.399478 -1.179150 2.382585 23 6 0 -5.636696 -0.774958 -1.183867 24 6 0 3.956094 -0.572887 0.480198 25 6 0 -2.977719 3.597314 -0.246432 26 6 0 5.121317 -0.528843 1.253428 27 6 0 4.037505 -0.265653 -0.881937 28 6 0 6.333488 -0.185787 0.687312 29 6 0 5.244942 0.078020 -1.459819 30 6 0 6.401630 0.120123 -0.676149 31 6 0 7.651716 0.473068 -1.266136 32 1 0 -1.516058 -1.984019 1.026541 33 1 0 -0.339575 1.116444 1.146216 34 1 0 -1.706132 0.377105 1.999408 35 1 0 -0.102397 -2.047803 -1.676899 36 1 0 -1.756700 -2.607549 -1.384715 37 1 0 -0.393669 -3.444061 -0.631719 38 1 0 -1.027440 1.259633 -1.300361 39 1 0 -2.678972 0.075115 -2.539778 40 1 0 -5.971784 -1.259735 0.890497 41 1 0 -5.065999 -0.258259 -3.177467 42 1 0 -3.654388 1.968129 2.355570 43 1 0 3.074247 -1.157850 3.220815 44 1 0 -3.099770 4.356692 -1.000434 45 1 0 5.086339 -0.768802 2.306480 46 1 0 3.137848 -0.299806 -1.477724 47 1 0 7.228227 -0.155446 1.291778 48 1 0 5.298832 0.314433 -2.512604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434102 0.000000 3 F 8.724684 4.673626 0.000000 4 O 4.518172 4.239971 6.279846 0.000000 5 N 4.941379 3.369626 6.039736 2.975092 0.000000 6 N 2.557735 5.337882 8.666530 3.075358 4.859659 7 N 5.852222 4.488082 6.283488 2.841165 1.350200 8 N 7.008820 4.512024 5.881383 4.799880 2.183561 9 N 9.328322 12.825259 15.686477 9.475552 11.224653 10 C 3.786563 2.865721 5.650525 1.406502 2.456035 11 C 2.829548 3.118946 6.344892 2.384989 3.809194 12 C 3.543433 2.883801 6.361660 2.398284 1.445201 13 C 4.970339 2.361486 4.124146 2.411438 2.822394 14 C 3.953984 4.139929 6.357732 2.807875 4.993370 15 C 1.743238 4.157942 7.805848 2.976829 4.291106 16 C 5.210733 1.351927 3.580616 3.719829 3.282424 17 C 6.197163 3.606210 3.605040 2.741999 3.624339 18 C 2.533429 6.252409 9.921627 4.310262 5.665834 19 C 6.521592 2.334056 2.340084 4.850448 4.315075 20 C 7.351828 4.101213 2.350013 4.127340 4.583386 21 C 5.786130 3.399870 5.781741 4.213028 1.338802 22 C 1.710220 5.997270 10.106289 5.028723 5.792294 23 C 7.462763 3.583471 1.340308 4.976953 4.846650 24 C 3.971292 7.626777 11.066814 5.110244 6.667486 25 C 6.972071 4.997088 6.157928 4.057379 2.084023 26 C 4.692129 8.702767 12.365377 6.453653 7.745664 27 C 4.963198 8.061396 11.000250 4.867053 6.837781 28 C 6.063189 9.975920 13.459932 7.382181 8.798371 29 C 6.277350 9.419689 12.211803 6.037741 8.007664 30 C 6.748271 10.302288 13.394132 7.206888 8.919227 31 C 8.171020 11.690640 14.646618 8.435830 10.174298 32 H 2.788326 2.391795 6.061366 3.296067 4.032525 33 H 3.236650 3.871932 7.397184 2.524757 2.072520 34 H 3.185136 2.297496 6.429637 3.339665 2.055374 35 H 4.387192 4.973575 6.908780 2.511055 5.181748 36 H 4.820472 3.958645 5.424567 3.093886 5.111974 37 H 3.909194 4.666840 7.041897 3.831670 5.900290 38 H 5.131371 4.526684 6.302180 0.971616 2.522271 39 H 6.390600 4.478994 4.486469 2.329691 3.892270 40 H 6.939683 2.573504 2.603422 5.817679 4.982878 41 H 8.299084 5.180580 2.589106 4.749611 5.407930 42 H 5.648501 2.991704 5.849654 4.864297 2.123717 43 H 2.442354 6.800798 11.063428 6.057960 6.587603 44 H 7.925230 5.990318 6.566861 4.655912 3.121622 45 H 4.421029 8.665525 12.603597 6.928266 7.923361 46 H 4.892730 7.453157 10.082136 3.978778 6.236144 47 H 6.759959 10.824657 14.448758 8.405941 9.671942 48 H 7.097969 9.902042 12.328101 6.219470 8.365470 6 7 8 9 10 6 N 0.000000 7 N 5.204600 0.000000 8 N 7.029333 2.251462 0.000000 9 N 7.589747 10.929296 13.016477 0.000000 10 C 3.206326 2.955268 4.402426 10.344927 0.000000 11 C 2.479865 4.452475 5.825248 10.010529 1.553475 12 C 3.579150 2.420422 3.594173 10.434023 1.543439 13 C 4.636121 3.280712 4.147998 11.760796 1.526391 14 C 2.980864 5.377277 6.881791 10.012728 2.539453 15 C 1.295305 4.924807 6.456784 8.845521 2.526162 16 C 5.505486 4.073689 4.246313 12.877638 2.557854 17 C 5.433885 3.598053 4.518573 12.113695 2.540634 18 C 1.375852 6.065636 7.817719 6.844988 4.389999 19 C 6.826964 4.959795 4.706468 14.160367 3.846137 20 C 6.768658 4.565057 4.954542 13.457465 3.829749 21 C 6.084205 2.197286 1.321171 12.485826 3.521184 22 C 2.309393 6.453095 7.903459 7.752081 4.739315 23 C 7.345015 5.139955 5.022213 14.397474 4.310220 24 C 2.448581 6.839876 8.752253 5.378749 5.506242 25 C 6.510227 1.320287 1.352142 12.079559 4.057922 26 C 3.734608 7.967886 9.786909 4.820122 6.773745 27 C 2.820790 6.750944 8.845960 4.820454 5.595332 28 C 4.865418 8.867642 10.775135 3.501904 7.878316 29 C 4.202245 7.787780 9.924977 3.501711 6.886998 30 C 5.056198 8.790470 10.842280 2.586251 7.931479 31 C 6.448643 9.944074 12.021478 1.159588 9.251307 32 H 3.318642 4.916578 5.905757 10.905234 2.132737 33 H 3.019261 2.715337 4.195796 9.466926 2.150668 34 H 3.978906 3.295425 3.911247 11.035868 2.194172 35 H 2.728544 5.317862 7.085197 9.208805 2.809798 36 H 4.013613 5.452393 6.766370 10.960737 2.751076 37 H 3.218931 6.383988 7.831522 10.050991 3.485447 38 H 3.790506 2.022876 4.124080 9.718238 1.926993 39 H 5.191442 3.547050 4.891831 11.395000 2.708470 40 H 7.568876 5.763170 5.188478 15.011457 4.704292 41 H 7.498153 5.172276 5.593549 13.845590 4.699442 42 H 6.387728 3.221592 2.148723 13.042859 3.916227 43 H 3.348774 7.282397 8.627569 7.722217 5.747049 44 H 7.240182 2.096578 2.144298 12.327479 4.891477 45 H 4.094937 8.305176 9.958341 5.620033 7.045021 46 H 2.439344 6.067469 8.220338 5.636844 4.839869 47 H 5.828559 9.782252 11.620901 3.483876 8.844604 48 H 4.828782 7.987585 10.189921 3.483598 7.230760 11 12 13 14 15 11 C 0.000000 12 C 2.538250 0.000000 13 C 2.516086 2.524361 0.000000 14 C 1.525987 3.890892 3.053659 0.000000 15 C 1.500158 2.876756 3.848281 2.482255 0.000000 16 C 3.166214 3.065022 1.390035 3.838023 4.484197 17 C 3.538518 3.649084 1.392231 3.572891 4.871368 18 C 3.660026 4.401681 5.861191 4.259301 2.213823 19 C 4.436937 4.368884 2.443224 4.849154 5.816522 20 C 4.712541 4.803900 2.431750 4.632611 6.126270 21 C 4.793550 2.523295 3.432886 5.994733 5.377369 22 C 3.901883 4.474319 6.137369 4.769630 2.429231 23 C 5.049862 5.066201 2.783845 5.155113 6.497172 24 C 4.919961 5.545532 6.994115 5.290110 3.574095 25 C 5.582126 3.464149 3.998595 6.492042 6.157426 26 C 6.148132 6.643097 8.276044 6.582054 4.716004 27 C 5.194139 5.857170 7.018267 5.293689 4.109376 28 C 7.334890 7.788691 9.378140 7.640671 5.960124 29 C 6.552537 7.127810 8.284263 6.558101 5.491083 30 C 7.512626 8.004852 9.386105 7.634153 6.288075 31 C 8.884338 9.334439 10.683962 8.932051 7.696488 32 H 1.090399 2.801658 2.632333 2.152498 2.108880 33 H 2.847105 1.088493 3.443950 4.169810 2.625989 34 H 2.715795 1.085477 2.893364 4.193656 3.015761 35 H 2.153319 4.161729 3.516354 1.087004 2.720747 36 H 2.163782 4.222211 2.678360 1.088684 3.432381 37 H 2.157561 4.687433 3.994160 1.088452 2.726968 38 H 3.217960 2.428281 2.676442 3.756630 3.736761 39 H 3.718571 3.897374 2.125279 3.561241 4.885720 40 H 5.153768 5.039710 3.415768 5.639734 6.466230 41 H 5.587704 5.716864 3.413993 5.323364 6.974659 42 H 4.944984 2.859067 3.759221 6.230674 5.517348 43 H 4.933309 5.330355 7.130754 5.814477 3.485141 44 H 6.436321 4.443800 4.780147 7.212629 7.011441 45 H 6.334550 6.774576 8.533782 6.910536 4.843240 46 H 4.540531 5.301801 6.186854 4.507341 3.702604 47 H 8.272135 8.667479 10.353484 8.623606 6.853452 48 H 7.012595 7.592444 8.541219 6.865500 6.119896 16 17 18 19 20 16 C 0.000000 17 C 2.366271 0.000000 18 C 6.619273 6.743450 0.000000 19 C 1.380380 2.780365 7.973535 0.000000 20 C 2.749436 1.388159 8.081197 2.420998 0.000000 21 C 3.411532 4.182999 6.837601 4.139113 4.804883 22 C 6.632247 7.218601 1.368578 7.986249 8.492439 23 C 2.357733 2.379776 8.595363 1.383238 1.382102 24 C 7.888399 7.715126 1.466461 9.231666 9.083380 25 C 4.525971 4.135847 7.348228 5.119810 4.766408 26 C 9.090531 9.062460 2.502816 10.451412 10.429935 27 C 8.092446 7.500381 2.474477 9.379684 8.864504 28 C 10.282878 10.051920 3.768492 11.633675 11.429277 29 C 9.408352 8.663128 3.750626 10.677022 10.014217 30 C 10.430025 9.877756 4.258767 11.740849 11.245433 31 C 11.772913 11.092412 5.685411 13.067677 12.447896 32 H 2.762626 3.831318 4.305339 3.980992 4.797583 33 H 4.117734 4.453464 3.632292 5.440056 5.703962 34 H 2.948214 4.200883 4.652434 4.234522 5.202786 35 H 4.556712 3.781423 4.045714 5.571695 4.939255 36 H 3.379977 2.936907 5.318561 4.154806 3.786475 37 H 4.559523 4.568798 4.300442 5.513007 5.517112 38 H 3.948897 2.841826 4.895987 4.994288 4.150359 39 H 3.343361 1.079620 6.517322 3.859944 2.142369 40 H 2.146499 3.859196 8.638365 1.078884 3.402988 41 H 3.828913 2.159378 8.837135 3.391543 1.079592 42 H 3.354407 4.696448 7.066880 4.018773 5.211653 43 H 7.544651 8.250261 2.210331 8.890363 9.512540 44 H 5.393432 4.648714 8.086051 5.858626 5.160849 45 H 9.206677 9.448480 2.733100 10.574584 10.794134 46 H 7.339018 6.552922 2.660453 8.577594 7.901342 47 H 11.207221 11.074386 4.640811 12.568780 12.452085 48 H 9.750951 8.750925 4.615182 10.961167 10.063711 21 22 23 24 25 21 C 0.000000 22 C 6.795096 0.000000 23 C 4.762257 8.801310 0.000000 24 C 7.897685 2.531736 9.738151 0.000000 25 C 2.087234 7.657715 5.202471 8.123813 0.000000 26 C 8.913292 3.017665 11.033396 1.399131 9.212445 27 C 8.143218 3.764932 9.692302 1.398725 8.033664 28 C 9.996883 4.397403 12.129869 2.417590 10.093677 29 C 9.314414 4.943805 10.918506 2.418362 9.026068 30 C 10.182897 5.202037 12.082229 2.792498 10.012378 31 C 11.438301 6.605224 13.347143 4.219161 11.125898 32 H 4.767357 4.221149 4.829844 5.677521 5.908316 33 H 3.237970 3.781636 6.088200 4.663710 3.879948 34 H 2.642315 4.407356 5.187468 5.938964 4.126800 35 H 6.316614 4.846994 5.700148 4.826986 6.494696 36 H 5.972799 5.788497 4.295707 6.344587 6.425489 37 H 6.864080 4.692283 5.909172 5.329206 7.510441 38 H 3.744752 5.590665 5.039680 5.600369 3.221662 39 H 4.668829 7.182862 3.362924 7.318761 4.213618 40 H 4.590733 8.503579 2.156450 9.960064 5.817900 41 H 5.635953 9.353907 2.137081 9.740415 5.274213 42 H 1.077111 6.823151 4.897109 8.239734 3.143650 43 H 7.511021 1.076288 9.768744 2.937826 8.441545 44 H 3.128117 8.504829 5.727432 8.733742 1.077066 45 H 9.001536 2.719081 11.276792 2.156651 9.518896 46 H 7.567093 4.027459 8.792311 2.139523 7.355528 47 H 10.827727 5.055160 13.115596 3.397024 10.982287 48 H 9.688363 5.882170 11.069692 3.398109 9.187717 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381135 2.782168 0.000000 29 C 2.783033 1.382014 2.421713 0.000000 30 C 2.404917 2.404217 1.399017 1.397798 0.000000 31 C 3.708766 3.708886 2.446993 2.446657 1.426663 32 H 6.798806 6.118589 8.060030 7.493005 8.367578 33 H 5.704367 5.018209 6.814408 6.249526 7.053901 34 H 6.927574 6.457914 8.165410 7.770015 8.541689 35 H 6.179097 4.576768 7.104731 5.758497 6.928475 36 H 7.654276 6.269775 8.695365 7.499395 8.631374 37 H 6.516697 5.458955 7.590179 6.699608 7.673426 38 H 6.894034 5.306152 7.760370 6.384702 7.541831 39 H 8.694693 6.926443 9.576356 7.997170 9.269977 40 H 11.123076 10.213500 12.353718 11.538133 12.548297 41 H 11.112491 9.388467 12.037029 10.458438 11.743351 42 H 9.190352 8.639238 10.352782 9.865484 10.664424 43 H 2.908051 4.307721 4.241014 5.305434 5.281195 44 H 9.825203 8.504164 10.605138 9.388945 10.408184 45 H 1.080611 3.393996 2.125321 3.863582 3.378794 46 H 3.383165 1.079589 3.861670 2.140776 3.386907 47 H 2.140085 3.862368 1.080212 3.399883 2.152193 48 H 3.863370 2.141616 3.400029 1.080348 2.150928 31 32 33 34 35 31 C 0.000000 32 H 9.764309 0.000000 33 H 8.372222 3.318329 0.000000 34 H 9.911725 2.560762 1.772579 0.000000 35 H 8.163931 3.051409 4.247198 4.686937 0.000000 36 H 9.900634 2.502171 4.720380 4.512539 1.770708 37 H 8.970763 2.478166 4.895118 4.821482 1.768269 38 H 8.714792 4.021754 2.545467 3.482521 3.454942 39 H 10.416507 4.279140 4.488173 4.652077 3.448200 40 H 13.901561 4.516258 6.118284 4.701565 6.454632 41 H 12.881316 5.766630 6.551575 6.204226 5.485575 42 H 11.965782 4.685962 3.629861 2.540455 6.708588 43 H 6.614064 5.154444 4.596798 5.167199 5.905140 44 H 11.434491 6.842616 4.767179 5.174784 7.103479 45 H 4.570227 6.834226 5.860112 6.895293 6.665293 46 H 4.584442 5.546779 4.580753 6.001066 3.687051 47 H 2.667826 8.937368 7.675318 8.978146 8.132164 48 H 2.667379 8.015682 6.769181 8.332568 5.954144 36 37 38 39 40 36 H 0.000000 37 H 1.767657 0.000000 38 H 3.936246 4.793066 0.000000 39 H 3.062914 4.609544 2.380503 0.000000 40 H 4.975955 6.180921 5.966038 4.938748 0.000000 41 H 4.436731 6.201681 4.705048 2.493128 4.286226 42 H 6.207075 6.989132 4.557263 5.338480 4.235076 43 H 6.830124 5.665264 6.565752 8.234328 9.341918 44 H 7.102969 8.265028 3.738487 4.569306 6.585464 45 H 7.989562 6.769085 7.382557 9.192305 11.159216 46 H 5.412109 4.803506 4.451172 5.924855 9.461254 47 H 9.690477 8.521040 8.767991 10.624809 13.252198 48 H 7.719498 7.075915 6.510350 7.981438 11.877958 41 42 43 44 45 41 H 0.000000 42 H 6.128942 0.000000 43 H 10.392828 7.469599 0.000000 44 H 5.468391 4.156392 9.292341 0.000000 45 H 11.550078 9.159340 2.244078 10.208759 0.000000 46 H 8.378183 8.122323 4.776668 7.798632 4.282146 47 H 13.081770 11.138785 4.688449 11.501354 2.448164 48 H 10.401911 10.324435 6.323646 9.442618 4.943897 46 47 48 46 H 0.000000 47 H 4.941880 0.000000 48 H 2.473483 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900543 0.0620227 0.0603164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3305206908 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2907059719 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.chk" B after Tr= -0.000000 -0.000000 0.000096 Rot= 1.000000 -0.000061 -0.000002 0.000003 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2564. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 1840. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1458 487. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946310 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000011575 -0.000014583 -0.000026306 2 9 -0.000005982 -0.000004000 -0.000005516 3 9 0.000007299 0.000000885 0.000006004 4 8 0.000000457 0.000006676 -0.000004113 5 7 0.000030429 0.000015842 0.000018698 6 7 0.000014872 -0.000007922 0.000009392 7 7 0.000003376 -0.000001170 -0.000016040 8 7 0.000024033 -0.000012175 0.000007548 9 7 -0.000005566 -0.000005492 -0.000001805 10 6 0.000004119 -0.000009294 0.000000197 11 6 -0.000005098 0.000016024 0.000005880 12 6 -0.000010350 0.000011902 0.000006040 13 6 -0.000008409 0.000006134 -0.000025574 14 6 0.000002037 -0.000013519 -0.000016316 15 6 -0.000001001 0.000011257 0.000019084 16 6 -0.000019218 -0.000012750 0.000021779 17 6 0.000009737 0.000002056 0.000010992 18 6 -0.000026642 -0.000007891 -0.000008823 19 6 0.000023592 0.000001435 0.000013096 20 6 -0.000014639 -0.000004781 0.000005091 21 6 -0.000028658 -0.000027570 0.000002595 22 6 0.000017063 0.000007273 0.000012895 23 6 -0.000006783 0.000004016 -0.000030789 24 6 0.000019588 -0.000002757 0.000006867 25 6 -0.000016321 0.000004057 0.000008630 26 6 0.000006829 0.000004093 -0.000003363 27 6 -0.000000564 0.000009461 -0.000028497 28 6 -0.000012167 -0.000005773 0.000011783 29 6 -0.000003585 -0.000001180 0.000012916 30 6 0.000003085 -0.000001466 -0.000017069 31 6 0.000000970 0.000021795 0.000006992 32 1 0.000003091 -0.000008268 -0.000002236 33 1 -0.000000092 -0.000000644 0.000002001 34 1 0.000000715 -0.000005044 -0.000007692 35 1 -0.000000270 0.000003737 -0.000000096 36 1 0.000002189 0.000002365 -0.000001693 37 1 -0.000001469 0.000002817 -0.000004749 38 1 -0.000003231 -0.000000198 0.000003829 39 1 0.000001791 0.000003375 0.000003317 40 1 -0.000003025 -0.000003226 -0.000001743 41 1 -0.000001719 0.000003736 -0.000000592 42 1 -0.000001294 0.000003400 0.000008112 43 1 0.000004820 -0.000000835 -0.000004469 44 1 0.000002990 0.000000009 0.000003350 45 1 -0.000000929 -0.000000899 0.000001153 46 1 0.000002457 0.000002569 0.000004061 47 1 0.000002957 0.000000733 -0.000000334 48 1 0.000000095 0.000005792 -0.000004486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030789 RMS 0.000010718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021886 RMS 0.000005363 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= -9.49D-08 DEPred=-8.84D-08 R= 1.07D+00 Trust test= 1.07D+00 RLast= 4.78D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00073 0.00254 0.00432 0.00566 0.00707 Eigenvalues --- 0.00987 0.01087 0.01348 0.01545 0.01603 Eigenvalues --- 0.01754 0.01844 0.01867 0.02103 0.02114 Eigenvalues --- 0.02121 0.02179 0.02187 0.02207 0.02222 Eigenvalues --- 0.02226 0.02233 0.02239 0.02255 0.02259 Eigenvalues --- 0.02285 0.02291 0.02315 0.02320 0.02332 Eigenvalues --- 0.02428 0.02454 0.02535 0.02566 0.02999 Eigenvalues --- 0.03297 0.03467 0.03976 0.04936 0.05062 Eigenvalues --- 0.05543 0.05673 0.05744 0.05895 0.06128 Eigenvalues --- 0.06787 0.07459 0.08172 0.09304 0.12900 Eigenvalues --- 0.15423 0.15596 0.15973 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16009 Eigenvalues --- 0.16019 0.16053 0.16083 0.16575 0.16891 Eigenvalues --- 0.18011 0.18806 0.19556 0.22015 0.22316 Eigenvalues --- 0.22505 0.22747 0.22921 0.23509 0.23953 Eigenvalues --- 0.24266 0.24613 0.24798 0.24982 0.25014 Eigenvalues --- 0.25076 0.25305 0.25664 0.25779 0.27238 Eigenvalues --- 0.27634 0.28328 0.29105 0.29547 0.30715 Eigenvalues --- 0.31601 0.32629 0.33438 0.34405 0.34931 Eigenvalues --- 0.34972 0.35038 0.35184 0.35278 0.35859 Eigenvalues --- 0.35934 0.35937 0.35954 0.36027 0.36055 Eigenvalues --- 0.36145 0.36322 0.36349 0.36488 0.36529 Eigenvalues --- 0.37750 0.41137 0.41624 0.42185 0.42911 Eigenvalues --- 0.43489 0.45125 0.45470 0.46081 0.47093 Eigenvalues --- 0.47100 0.47391 0.48007 0.48072 0.48346 Eigenvalues --- 0.48861 0.49249 0.50213 0.52420 0.53006 Eigenvalues --- 0.53543 0.54364 0.56599 0.57624 0.61148 Eigenvalues --- 0.64501 0.65798 1.28659 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-9.82254951D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.01007 0.20807 -0.21364 0.17250 -0.31074 RFO-DIIS coefs: 0.13373 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00100514 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29424 -0.00002 -0.00005 -0.00005 -0.00010 3.29414 R2 3.23185 0.00002 -0.00004 0.00007 0.00003 3.23188 R3 2.55477 -0.00001 -0.00001 -0.00001 -0.00002 2.55475 R4 2.53282 -0.00001 0.00004 -0.00003 0.00001 2.53282 R5 2.65790 0.00000 0.00002 0.00001 0.00003 2.65793 R6 1.83609 -0.00000 0.00000 0.00000 0.00001 1.83609 R7 2.55151 0.00001 0.00001 0.00003 0.00004 2.55154 R8 2.73103 -0.00002 0.00004 -0.00004 -0.00001 2.73103 R9 2.52997 0.00001 -0.00003 0.00002 -0.00001 2.52996 R10 2.44777 0.00000 0.00002 -0.00001 0.00001 2.44778 R11 2.59998 -0.00001 0.00002 -0.00005 -0.00003 2.59995 R12 2.49498 0.00000 -0.00001 0.00001 0.00001 2.49499 R13 2.49665 -0.00001 0.00002 -0.00003 -0.00001 2.49665 R14 2.55518 -0.00000 0.00001 -0.00003 -0.00003 2.55515 R15 2.19130 -0.00001 -0.00000 -0.00001 -0.00001 2.19129 R16 2.93564 0.00000 -0.00005 0.00001 -0.00003 2.93561 R17 2.91668 0.00000 0.00000 0.00002 0.00002 2.91670 R18 2.88446 0.00002 -0.00002 0.00004 0.00002 2.88448 R19 2.88370 0.00001 -0.00002 0.00005 0.00003 2.88372 R20 2.83489 0.00001 -0.00000 0.00003 0.00002 2.83491 R21 2.06055 0.00000 -0.00001 0.00002 0.00001 2.06057 R22 2.05695 0.00000 0.00000 -0.00000 0.00000 2.05696 R23 2.05125 -0.00001 0.00001 -0.00001 -0.00000 2.05125 R24 2.62679 0.00002 0.00001 0.00004 0.00005 2.62684 R25 2.63093 -0.00001 -0.00001 -0.00003 -0.00004 2.63089 R26 2.05414 -0.00000 0.00000 -0.00001 -0.00001 2.05413 R27 2.05731 -0.00000 0.00001 -0.00001 0.00001 2.05732 R28 2.05688 -0.00000 0.00000 -0.00001 -0.00000 2.05687 R29 2.60854 -0.00001 0.00002 -0.00003 -0.00001 2.60853 R30 2.62324 0.00001 0.00000 0.00003 0.00003 2.62327 R31 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58624 0.00000 0.00001 0.00001 0.00002 2.58626 R33 2.77121 0.00001 -0.00001 0.00004 0.00003 2.77124 R34 2.61394 0.00002 -0.00003 0.00004 0.00001 2.61395 R35 2.03880 0.00000 -0.00000 0.00000 -0.00000 2.03880 R36 2.61179 -0.00001 -0.00000 -0.00003 -0.00003 2.61176 R37 2.04013 0.00000 -0.00001 0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00001 2.03545 R39 2.03389 0.00000 -0.00001 -0.00000 -0.00001 2.03388 R40 2.64398 -0.00000 0.00001 -0.00001 0.00000 2.64398 R41 2.64321 0.00002 -0.00003 0.00003 -0.00000 2.64321 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60997 -0.00001 0.00000 -0.00002 -0.00002 2.60995 R44 2.04206 0.00000 -0.00000 0.00001 0.00001 2.04207 R45 2.61163 -0.00001 0.00002 -0.00001 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00001 -0.00000 2.04012 R47 2.64376 0.00001 -0.00002 0.00002 0.00000 2.64376 R48 2.04130 0.00000 -0.00000 0.00001 0.00001 2.04131 R49 2.64145 -0.00000 -0.00001 -0.00001 -0.00002 2.64144 R50 2.04156 0.00000 -0.00001 0.00002 0.00001 2.04157 R51 2.69600 -0.00000 0.00001 -0.00000 0.00001 2.69601 A1 1.56030 0.00001 0.00001 0.00001 0.00003 1.56033 A2 1.86441 -0.00001 0.00001 -0.00001 0.00000 1.86441 A3 2.09306 -0.00000 -0.00001 0.00002 0.00001 2.09307 A4 1.91284 0.00001 0.00002 -0.00001 0.00001 1.91285 A5 2.26847 -0.00001 -0.00001 -0.00006 -0.00007 2.26840 A6 1.95326 0.00001 -0.00001 0.00002 0.00001 1.95327 A7 1.79048 -0.00001 -0.00001 0.00000 -0.00000 1.79048 A8 1.79168 0.00002 -0.00000 0.00005 0.00004 1.79172 A9 1.87205 0.00000 0.00000 0.00000 0.00000 1.87205 A10 1.89701 -0.00000 -0.00004 0.00000 -0.00003 1.89697 A11 1.92939 -0.00000 -0.00003 -0.00002 -0.00005 1.92934 A12 1.92144 -0.00000 -0.00000 0.00001 0.00001 1.92145 A13 1.91214 0.00000 0.00003 0.00003 0.00006 1.91220 A14 1.93091 0.00000 0.00003 -0.00003 0.00000 1.93091 A15 1.93908 -0.00000 0.00002 -0.00004 -0.00002 1.93906 A16 1.94823 0.00000 0.00003 0.00002 0.00005 1.94829 A17 1.85389 0.00000 -0.00001 0.00007 0.00006 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0.00002 0.00016 0.00019 1.07011 D62 -1.02405 0.00000 0.00002 0.00015 0.00017 -1.02387 D63 1.84472 0.00000 0.00028 -0.00003 0.00025 1.84497 D64 -1.29091 -0.00000 0.00035 -0.00027 0.00009 -1.29082 D65 -2.27481 0.00000 0.00036 -0.00008 0.00028 -2.27452 D66 0.87275 -0.00000 0.00043 -0.00031 0.00012 0.87287 D67 -0.18639 -0.00000 0.00032 -0.00012 0.00020 -0.18619 D68 2.96117 -0.00000 0.00039 -0.00035 0.00004 2.96120 D69 0.00557 -0.00000 -0.00004 -0.00001 -0.00005 0.00553 D70 3.13873 -0.00000 -0.00002 -0.00004 -0.00006 3.13867 D71 -3.13569 -0.00000 -0.00000 0.00002 0.00002 -3.13567 D72 -0.00253 -0.00000 0.00002 -0.00002 -0.00000 -0.00253 D73 -3.14049 0.00000 0.00004 0.00001 0.00005 -3.14044 D74 0.00757 -0.00000 0.00006 0.00000 0.00006 0.00763 D75 0.00078 0.00000 0.00000 -0.00001 -0.00001 0.00077 D76 -3.13435 -0.00000 0.00002 -0.00003 -0.00001 -3.13435 D77 3.13578 0.00000 -0.00000 -0.00001 -0.00001 3.13576 D78 -0.00302 0.00000 -0.00000 -0.00001 -0.00001 -0.00303 D79 0.00250 0.00000 -0.00002 0.00002 0.00000 0.00250 D80 -3.13630 0.00000 -0.00002 0.00003 0.00001 -3.13629 D81 0.00085 0.00000 -0.00001 0.00003 0.00002 0.00087 D82 -3.14058 -0.00000 0.00001 -0.00003 -0.00003 -3.14060 D83 3.13585 0.00000 -0.00003 0.00004 0.00001 3.13587 D84 -0.00557 -0.00000 -0.00001 -0.00002 -0.00003 -0.00560 D85 0.00352 0.00000 -0.00009 0.00029 0.00020 0.00372 D86 -3.13941 0.00000 -0.00018 0.00008 -0.00010 -3.13951 D87 -3.13993 0.00000 0.00009 0.00017 0.00026 -3.13967 D88 0.00033 -0.00000 -0.00000 -0.00004 -0.00004 0.00028 D89 -3.07000 -0.00000 -0.00162 -0.00009 -0.00171 -3.07171 D90 0.07123 -0.00000 -0.00163 -0.00004 -0.00167 0.06956 D91 0.07353 -0.00000 -0.00181 0.00004 -0.00177 0.07175 D92 -3.06843 -0.00000 -0.00182 0.00009 -0.00173 -3.07016 D93 -3.14131 0.00000 0.00001 0.00001 0.00002 -3.14129 D94 -0.00070 -0.00000 0.00001 -0.00000 0.00001 -0.00069 D95 -0.00254 0.00000 0.00001 0.00001 0.00001 -0.00253 D96 3.13808 -0.00000 0.00001 -0.00001 0.00000 3.13808 D97 3.13971 -0.00000 0.00001 -0.00003 -0.00003 3.13968 D98 -0.00090 -0.00000 0.00000 -0.00002 -0.00002 -0.00092 D99 -0.00205 0.00000 -0.00001 0.00003 0.00002 -0.00203 D100 3.14053 0.00000 -0.00001 0.00004 0.00003 3.14056 D101 -3.13961 0.00000 -0.00010 0.00004 -0.00006 -3.13967 D102 0.00736 0.00000 -0.00021 0.00003 -0.00018 0.00718 D103 0.00234 -0.00000 -0.00009 -0.00001 -0.00010 0.00224 D104 -3.13387 -0.00000 -0.00020 -0.00002 -0.00022 -3.13409 D105 3.14046 -0.00000 0.00009 -0.00004 0.00004 3.14050 D106 0.00047 -0.00000 0.00008 -0.00005 0.00003 0.00049 D107 -0.00149 0.00000 0.00007 0.00001 0.00008 -0.00140 D108 -3.14148 0.00000 0.00007 0.00000 0.00007 -3.14141 D109 -0.00173 0.00000 0.00005 0.00001 0.00006 -0.00167 D110 -3.14040 -0.00000 -0.00001 -0.00001 -0.00002 -3.14042 D111 3.13456 0.00000 0.00015 0.00002 0.00017 3.13473 D112 -0.00411 0.00000 0.00009 0.00001 0.00010 -0.00402 D113 0.00003 -0.00000 -0.00001 -0.00001 -0.00002 0.00001 D114 -3.14098 0.00000 -0.00003 0.00000 -0.00003 -3.14100 D115 3.14000 -0.00000 -0.00000 0.00000 -0.00000 3.14000 D116 -0.00101 0.00000 -0.00002 0.00001 -0.00001 -0.00102 D117 0.00024 -0.00000 0.00001 -0.00000 0.00001 0.00024 D118 -3.13990 -0.00000 -0.00002 -0.00001 -0.00003 -3.13994 D119 3.13892 0.00000 0.00007 0.00001 0.00008 3.13900 D120 -0.00122 -0.00000 0.00004 0.00000 0.00004 -0.00118 D121 0.00061 0.00000 -0.00003 0.00000 -0.00003 0.00058 D122 3.14075 0.00000 0.00000 0.00001 0.00002 3.14076 D123 -3.14157 -0.00000 -0.00002 -0.00000 -0.00002 -3.14159 D124 -0.00143 0.00000 0.00002 0.00000 0.00002 -0.00141 Item Value Threshold Converged? Maximum Force 0.000022 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.006508 0.000006 NO RMS Displacement 0.001005 0.000004 NO Predicted change in Energy=-3.998787D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747188 -1.564523 2.599349 2 9 0 -3.557808 -0.956175 1.729482 3 9 0 -6.923090 -0.957141 -1.513589 4 8 0 -0.782844 0.323737 -1.209827 5 7 0 -2.191282 1.985830 0.816089 6 7 0 1.565393 -1.041054 0.233274 7 7 0 -1.983635 2.729217 -0.291769 8 7 0 -3.806763 3.454848 0.812149 9 7 0 8.667898 0.759946 -1.745470 10 6 0 -1.504127 -0.181355 -0.113051 11 6 0 -0.862944 -1.542689 0.272806 12 6 0 -1.381488 0.813977 1.060199 13 6 0 -2.968614 -0.393984 -0.487178 14 6 0 -0.774908 -2.470586 -0.935471 15 6 0 0.493673 -1.360683 0.886788 16 6 0 -3.929698 -0.773557 0.442615 17 6 0 -3.407072 -0.212701 -1.796044 18 6 0 2.658635 -0.932425 1.061492 19 6 0 -5.260595 -0.969547 0.133205 20 6 0 -4.733746 -0.398820 -2.159809 21 6 0 -3.286725 2.421621 1.450495 22 6 0 2.399384 -1.179734 2.382348 23 6 0 -5.636976 -0.774454 -1.183474 24 6 0 3.956088 -0.572905 0.480182 25 6 0 -2.977488 3.597176 -0.246291 26 6 0 5.120906 -0.526972 1.253913 27 6 0 4.037932 -0.267347 -0.882303 28 6 0 6.333100 -0.183823 0.687926 29 6 0 5.245413 0.076422 -1.460040 30 6 0 6.401704 0.120349 -0.675902 31 6 0 7.651816 0.473427 -1.265768 32 1 0 -1.515996 -1.984406 1.026060 33 1 0 -0.339269 1.116021 1.146037 34 1 0 -1.705881 0.376822 1.999306 35 1 0 -0.102455 -2.047646 -1.677426 36 1 0 -1.756810 -2.607294 -1.385382 37 1 0 -0.393871 -3.444128 -0.632566 38 1 0 -1.027609 1.259648 -1.300400 39 1 0 -2.679367 0.075619 -2.539616 40 1 0 -5.971804 -1.259698 0.890823 41 1 0 -5.066563 -0.257318 -3.177024 42 1 0 -3.653947 1.967996 2.355785 43 1 0 3.074111 -1.158655 3.220610 44 1 0 -3.099599 4.356577 -1.000265 45 1 0 5.085590 -0.765414 2.307304 46 1 0 3.138580 -0.302896 -1.478467 47 1 0 7.227525 -0.152002 1.292787 48 1 0 5.299637 0.311510 -2.513110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433931 0.000000 3 F 8.724581 4.673610 0.000000 4 O 4.518445 4.240063 6.279772 0.000000 5 N 4.941622 3.370026 6.039742 2.974993 0.000000 6 N 2.557693 5.337886 8.666770 3.075615 4.859455 7 N 5.852534 4.488384 6.283334 2.840961 1.350219 8 N 7.009040 4.512272 5.881002 4.799618 2.183532 9 N 9.328358 12.825297 15.686971 9.475954 11.224356 10 C 3.786646 2.865812 5.650531 1.406515 2.456048 11 C 2.829453 3.119005 6.345032 2.384987 3.809210 12 C 3.543657 2.884050 6.361649 2.398276 1.445197 13 C 4.970311 2.361522 4.124141 2.411418 2.822458 14 C 3.953818 4.140042 6.358056 2.807771 4.993368 15 C 1.743183 4.157915 7.805960 2.977005 4.291052 16 C 5.210604 1.351917 3.580618 3.719853 3.282650 17 C 6.197159 3.606218 3.605045 2.741895 3.624214 18 C 2.533414 6.252275 9.921749 4.310523 5.665521 19 C 6.521450 2.334044 2.340079 4.850420 4.315236 20 C 7.351808 4.101227 2.350010 4.127249 4.583301 21 C 5.786334 3.400121 5.781433 4.212820 1.338799 22 C 1.710235 5.997028 10.106254 5.028987 5.792078 23 C 7.462674 3.583472 1.340313 4.976878 4.846672 24 C 3.971299 7.626682 11.067035 5.110535 6.667091 25 C 6.972376 4.997345 6.157566 4.057126 2.084037 26 C 4.692134 8.702325 12.365352 6.453525 7.744285 27 C 4.963221 8.061710 11.000833 4.867908 6.838453 28 C 6.063191 9.975541 13.459987 7.382123 8.797096 29 C 6.277370 9.419979 12.212435 6.038514 8.008185 30 C 6.748305 10.302264 13.394507 7.207230 8.918826 31 C 8.171062 11.690635 14.647041 8.436173 10.173891 32 H 2.788107 2.391873 6.061497 3.296093 4.032725 33 H 3.236946 3.872130 7.397182 2.524790 2.072531 34 H 3.185345 2.297677 6.429552 3.339663 2.055364 35 H 4.387038 4.973710 6.909204 2.510983 5.181673 36 H 4.820317 3.958808 5.424932 3.093602 5.111949 37 H 3.908990 4.666871 7.042159 3.831623 5.900316 38 H 5.131656 4.526805 6.302087 0.971619 2.522103 39 H 6.390642 4.479002 4.486480 2.329528 3.892029 40 H 6.939512 2.573490 2.603398 5.817671 4.983110 41 H 8.299094 5.180593 2.589104 4.749499 5.407763 42 H 5.648717 2.992035 5.849425 4.864196 2.123763 43 H 2.442390 6.800501 11.063330 6.058247 6.587403 44 H 7.925554 5.990560 6.566444 4.655649 3.121638 45 H 4.421040 8.664790 12.603347 6.927840 7.921232 46 H 4.892754 7.453813 10.082979 3.980252 6.237843 47 H 6.759962 10.824084 14.448663 8.405677 9.670133 48 H 7.097995 9.902573 12.328973 6.220553 8.366647 6 7 8 9 10 6 N 0.000000 7 N 5.204441 0.000000 8 N 7.029104 2.251438 0.000000 9 N 7.589770 10.929155 13.016186 0.000000 10 C 3.206396 2.955215 4.402284 10.345092 0.000000 11 C 2.479924 4.452401 5.825147 10.010620 1.553458 12 C 3.578974 2.420443 3.594119 10.433833 1.543451 13 C 4.636267 3.280664 4.147801 11.761091 1.526402 14 C 2.981029 5.377111 6.881649 10.012943 2.539432 15 C 1.295310 4.924767 6.456676 8.845553 2.526202 16 C 5.505579 4.073807 4.246301 12.877840 2.557901 17 C 5.434125 3.597763 4.518113 12.114186 2.540600 18 C 1.375835 6.065443 7.817398 6.845027 4.390017 19 C 6.827096 4.959831 4.706364 14.160631 3.846159 20 C 6.768934 4.564789 4.954048 13.458026 3.829745 21 C 6.083979 2.197304 1.321168 12.485526 3.521053 22 C 2.309392 6.453034 7.903236 7.752129 4.739322 23 C 7.345228 5.139820 5.021870 14.397904 4.310221 24 C 2.448581 6.839607 8.751849 5.378770 5.506286 25 C 6.510064 1.320290 1.352128 12.079421 4.057813 26 C 3.734656 7.966580 9.785363 4.820125 6.773412 27 C 2.820741 6.751843 8.846759 4.820475 5.595852 28 C 4.865448 8.866436 10.773680 3.501913 7.878052 29 C 4.202215 7.788537 9.925648 3.501725 6.887461 30 C 5.056220 8.790202 10.841863 2.586251 7.931582 31 C 6.448668 9.943800 12.021050 1.159582 9.251421 32 H 3.318642 4.916665 5.905833 10.905253 2.132770 33 H 3.018915 2.715442 4.195844 9.466608 2.150670 34 H 3.978753 3.295441 3.911175 11.035643 2.194155 35 H 2.728684 5.317640 7.085007 9.209033 2.809804 36 H 4.013750 5.452136 6.766167 10.960954 2.750973 37 H 3.219186 6.383861 7.831405 10.051291 3.485434 38 H 3.790652 2.022611 4.123769 9.718572 1.927008 39 H 5.191711 3.546609 4.891272 11.395586 2.708402 40 H 7.568984 5.763285 5.188500 15.011658 4.704330 41 H 7.498480 5.171898 5.592922 13.846284 4.699431 42 H 6.387561 3.221636 2.148696 13.042528 3.916195 43 H 3.348767 7.282386 8.627371 7.722269 5.747058 44 H 7.240040 2.096579 2.144304 12.327411 4.891371 45 H 4.095041 8.303105 9.955905 5.620020 7.044403 46 H 2.439232 6.069518 8.222248 5.636867 4.840854 47 H 5.828612 9.780475 11.618773 3.483866 8.844150 48 H 4.828730 7.989100 10.191391 3.483611 7.231488 11 12 13 14 15 11 C 0.000000 12 C 2.538257 0.000000 13 C 2.516137 2.524384 0.000000 14 C 1.526000 3.890886 3.053783 0.000000 15 C 1.500170 2.876707 3.848340 2.482299 0.000000 16 C 3.166288 3.065134 1.390061 3.838193 4.484218 17 C 3.538587 3.648997 1.392207 3.573083 4.871474 18 C 3.660051 4.401422 5.861248 4.259462 2.213818 19 C 4.437038 4.368952 2.443219 4.849389 5.816568 20 C 4.712659 4.803848 2.431750 4.632884 6.126405 21 C 4.793477 2.523248 3.432697 5.994644 5.377266 22 C 3.901883 4.474143 6.137343 4.769733 2.429234 23 C 5.049982 5.066197 2.783835 5.155393 6.497269 24 C 4.920016 5.545230 6.994233 5.290330 3.574107 25 C 5.582022 3.464150 3.998434 6.491846 6.157369 26 C 6.148229 6.642048 8.275834 6.582679 4.716052 27 C 5.194166 5.857703 7.018821 5.293441 4.109360 28 C 7.334977 7.787751 9.378002 7.641235 5.960156 29 C 6.552580 7.128212 8.284804 6.557949 5.491075 30 C 7.512713 8.004577 9.386321 7.634401 6.288107 31 C 8.884429 9.334167 10.684200 8.932300 7.696523 32 H 1.090405 2.801821 2.632381 2.152484 2.108838 33 H 2.847017 1.088494 3.443975 4.169677 2.625845 34 H 2.715855 1.085475 2.893309 4.193729 3.015735 35 H 2.153307 4.161658 3.516555 1.087000 2.720749 36 H 2.163785 4.222182 2.678428 1.088688 3.432414 37 H 2.157591 4.687462 3.994223 1.088450 2.727071 38 H 3.217948 2.428226 2.676441 3.756552 3.736874 39 H 3.718606 3.897221 2.125252 3.561377 4.885835 40 H 5.153879 5.039822 3.415771 5.639975 6.466266 41 H 5.587836 5.716774 3.413991 5.323665 6.974826 42 H 4.945038 2.859085 3.759131 6.230749 5.517318 43 H 4.933299 5.330199 7.130705 5.814561 3.485141 44 H 6.436200 4.443808 4.779984 7.212388 7.011392 45 H 6.334698 6.772949 8.533305 6.911486 4.843337 46 H 4.540512 5.303136 6.187793 4.506564 3.702550 47 H 8.272247 8.666159 10.353168 8.624378 6.853504 48 H 7.012617 7.593316 8.542020 6.865065 6.119872 16 17 18 19 20 16 C 0.000000 17 C 2.366282 0.000000 18 C 6.619243 6.743613 0.000000 19 C 1.380374 2.780353 7.973537 0.000000 20 C 2.749460 1.388175 8.081387 2.420994 0.000000 21 C 3.411510 4.182601 6.837270 4.139014 4.804483 22 C 6.632105 7.218659 1.368588 7.986119 8.492500 23 C 2.357745 2.379765 8.595463 1.383245 1.382084 24 C 7.888428 7.715379 1.466478 9.231736 9.083671 25 C 4.525992 4.135389 7.348024 5.119722 4.765919 26 C 9.090239 9.062418 2.502838 10.451192 10.429961 27 C 8.092884 7.501066 2.474495 9.380135 8.865192 28 C 10.282655 10.051959 3.768507 11.633522 11.429387 29 C 9.408784 8.663832 3.750642 10.677485 10.014946 30 C 10.430149 9.878144 4.258806 11.741028 11.245878 31 C 11.773062 11.092834 5.685456 13.067886 12.448384 32 H 2.762702 3.831368 4.305284 3.981099 4.797683 33 H 4.117825 4.453399 3.631902 5.440116 5.703928 34 H 2.948223 4.200746 4.652164 4.234504 5.202674 35 H 4.556936 3.781744 4.045862 5.571992 4.939654 36 H 3.380178 2.937019 5.318697 4.155096 3.786719 37 H 4.559610 4.568937 4.300730 5.513162 5.517326 38 H 3.948942 2.841711 4.896132 4.994267 4.150247 39 H 3.343370 1.079621 6.517545 3.859933 2.142386 40 H 2.146490 3.859185 8.638328 1.078884 3.402977 41 H 3.828935 2.159399 8.837390 3.391539 1.079591 42 H 3.354455 4.696176 7.066564 4.018748 5.211370 43 H 7.544462 8.250296 2.210338 8.890172 9.512565 44 H 5.393444 4.648237 8.085891 5.858520 5.160309 45 H 9.206114 9.448188 2.733139 10.574115 10.793926 46 H 7.339798 6.553973 2.660459 8.578348 7.902338 47 H 11.206817 11.074259 4.640831 12.568458 12.452041 48 H 9.751631 8.751901 4.615197 10.961870 10.064700 21 22 23 24 25 21 C 0.000000 22 C 6.794847 0.000000 23 C 4.761971 8.801273 0.000000 24 C 7.897280 2.531759 9.738339 0.000000 25 C 2.087257 7.657634 5.202147 8.123534 0.000000 26 C 8.911852 3.017640 11.033319 1.399132 9.211036 27 C 8.143899 3.765001 9.692868 1.398724 8.034622 28 C 9.995543 4.397389 12.129868 2.417587 10.092362 29 C 9.314964 4.943861 10.919105 2.418356 9.026903 30 C 10.182489 5.202083 12.082554 2.792520 10.012099 31 C 11.437885 6.605281 13.347508 4.219189 11.125612 32 H 4.767463 4.221044 4.829959 5.677502 5.908375 33 H 3.238021 3.781425 6.088203 4.663253 3.880065 34 H 2.642245 4.407130 5.187391 5.938654 4.126787 35 H 6.316472 4.847084 5.700520 4.827204 6.494458 36 H 5.972673 5.788580 4.296016 6.344783 6.425187 37 H 6.864019 4.692489 5.909383 5.329566 7.510277 38 H 3.744491 5.590841 5.039594 5.600532 3.221368 39 H 4.668361 7.182990 3.362915 7.319086 4.213025 40 H 4.590751 8.503401 2.156450 9.960087 5.817919 41 H 5.635466 9.354027 2.137064 9.740789 5.273572 42 H 1.077115 6.822882 4.896916 8.239338 3.143664 43 H 7.510787 1.076283 9.768654 2.937845 8.441516 44 H 3.128145 8.504800 5.727069 8.733511 1.077068 45 H 8.999276 2.719006 11.276481 2.156666 9.516630 46 H 7.568775 4.027548 8.793166 2.139516 7.357656 47 H 10.825796 5.055128 13.115437 3.397026 10.980318 48 H 9.689600 5.882243 11.070536 3.398104 9.189389 26 27 28 29 30 26 C 0.000000 27 C 2.409078 0.000000 28 C 1.381125 2.782156 0.000000 29 C 2.783007 1.382016 2.421683 0.000000 30 C 2.404922 2.404232 1.399018 1.397789 0.000000 31 C 3.708786 3.708901 2.447021 2.446657 1.426670 32 H 6.798861 6.118518 8.060071 7.492954 8.367595 33 H 5.703032 5.018741 6.813220 6.249886 7.053478 34 H 6.926578 6.458329 8.164512 7.770316 8.541397 35 H 6.179700 4.576514 7.105285 5.758351 6.928732 36 H 7.654841 6.269567 8.695888 7.499269 8.631614 37 H 6.517773 5.458496 7.591141 6.699292 7.673800 38 H 6.893530 5.307186 7.759967 6.385633 7.542062 39 H 8.694724 6.927222 9.576476 7.997976 9.270452 40 H 11.122811 10.213889 12.353515 11.538532 12.548420 41 H 11.112625 9.389231 12.037256 10.459266 11.743909 42 H 9.188962 8.639847 10.351482 9.865960 10.664006 43 H 2.907971 4.307816 4.240966 5.305512 5.281243 44 H 9.823801 8.505229 10.603821 9.389906 10.407958 45 H 1.080617 3.394002 2.125303 3.863562 3.378793 46 H 3.383153 1.079587 3.861656 2.140786 3.386919 47 H 2.140083 3.862360 1.080215 3.399853 2.152182 48 H 3.863348 2.141614 3.400004 1.080353 2.150913 31 32 33 34 35 31 C 0.000000 32 H 9.764333 0.000000 33 H 8.371808 3.318392 0.000000 34 H 9.911435 2.560989 1.772600 0.000000 35 H 8.164189 3.051383 4.246977 4.686937 0.000000 36 H 9.900878 2.502206 4.720231 4.512610 1.770703 37 H 8.971134 2.478103 4.895035 4.821595 1.768281 38 H 8.715030 4.021794 2.545486 3.482455 3.454888 39 H 10.417018 4.279157 4.488043 4.651903 3.448493 40 H 13.901713 4.516383 6.118384 4.701598 6.454922 41 H 12.881927 5.766738 6.551505 6.204087 5.486022 42 H 11.965352 4.686201 3.629936 2.540447 6.708596 43 H 6.614126 5.154319 4.596648 5.166973 5.905221 44 H 11.434258 6.842650 4.767309 5.174777 7.103203 45 H 4.570239 6.834359 5.858108 6.893740 6.666182 46 H 4.584453 5.546640 4.582225 6.002143 3.686197 47 H 2.667843 8.937450 7.673708 8.976891 8.132910 48 H 2.667362 8.015599 6.770071 8.333274 5.953703 36 37 38 39 40 36 H 0.000000 37 H 1.767662 0.000000 38 H 3.936013 4.793030 0.000000 39 H 3.062905 4.609659 2.380312 0.000000 40 H 4.976273 6.181083 5.966039 4.938737 0.000000 41 H 4.436984 6.201941 4.704896 2.493159 4.286211 42 H 6.207151 6.989236 4.557093 5.338150 4.235160 43 H 6.830192 5.665444 6.565961 8.234449 9.341665 44 H 7.102597 8.264815 3.738207 4.568676 6.585463 45 H 7.990424 6.770733 7.381572 9.192090 11.158704 46 H 5.411448 4.802197 4.453132 5.926029 9.461929 47 H 9.691198 8.522368 8.767246 10.624765 13.251824 48 H 7.719109 7.075118 6.511811 7.982535 11.878587 41 42 43 44 45 41 H 0.000000 42 H 6.128579 0.000000 43 H 10.392916 7.469313 0.000000 44 H 5.467656 4.156403 9.292377 0.000000 45 H 11.549987 9.157149 2.243839 10.206473 0.000000 46 H 8.379233 8.123845 4.776799 7.800913 4.282152 47 H 13.081853 11.136911 4.688358 11.499341 2.448143 48 H 10.403002 10.325539 6.323757 9.444492 4.943882 46 47 48 46 H 0.000000 47 H 4.941870 0.000000 48 H 2.473489 4.291438 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900708 0.0620225 0.0603152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3264215753 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2866067963 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.chk" B after Tr= 0.000013 -0.000095 0.000033 Rot= 1.000000 -0.000045 -0.000003 0.000006 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= 40230732. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3388 3100. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 728. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3314 2911. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946312 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005463 0.000015029 0.000002843 2 9 0.000002371 -0.000002075 -0.000004968 3 9 0.000010076 0.000000867 0.000005161 4 8 0.000007074 -0.000003100 0.000002673 5 7 0.000017707 -0.000007388 -0.000002085 6 7 -0.000001138 0.000007109 -0.000001737 7 7 0.000006658 0.000000126 0.000001935 8 7 -0.000008541 -0.000014248 0.000001647 9 7 0.000003825 0.000011185 -0.000006877 10 6 0.000006099 0.000009391 -0.000006992 11 6 -0.000001694 -0.000004745 0.000004465 12 6 -0.000010236 0.000002866 -0.000000235 13 6 -0.000006066 -0.000001282 0.000004012 14 6 -0.000000428 -0.000005656 -0.000013904 15 6 -0.000000460 -0.000011776 -0.000000407 16 6 -0.000012197 -0.000007640 0.000005631 17 6 -0.000004114 0.000001227 -0.000006531 18 6 -0.000013019 -0.000000045 0.000000214 19 6 0.000021599 0.000000467 0.000012409 20 6 -0.000001037 0.000001100 0.000002735 21 6 -0.000012737 0.000006909 0.000011006 22 6 0.000010620 -0.000012245 -0.000003468 23 6 -0.000016513 0.000000245 -0.000020307 24 6 0.000010141 0.000001730 0.000008954 25 6 -0.000001402 0.000003080 0.000014098 26 6 0.000002543 -0.000001685 0.000004288 27 6 0.000002430 0.000007217 -0.000023134 28 6 0.000002945 -0.000000389 0.000010951 29 6 -0.000007831 0.000002224 -0.000001251 30 6 -0.000000471 0.000008936 -0.000013029 31 6 -0.000009263 -0.000008998 0.000015473 32 1 -0.000001338 -0.000000877 -0.000005122 33 1 -0.000001091 -0.000000811 0.000004088 34 1 0.000002518 -0.000005080 -0.000003065 35 1 0.000001394 0.000001909 -0.000002834 36 1 0.000003883 0.000002022 -0.000000944 37 1 -0.000000417 0.000003391 -0.000003387 38 1 -0.000003470 -0.000000090 0.000003980 39 1 -0.000000828 0.000002979 0.000003061 40 1 -0.000003437 -0.000003272 -0.000001572 41 1 -0.000000319 0.000003017 -0.000001833 42 1 0.000003689 -0.000001838 0.000004066 43 1 0.000003612 -0.000006234 -0.000002176 44 1 0.000001142 -0.000001800 0.000004826 45 1 -0.000000214 -0.000000873 -0.000003154 46 1 0.000004504 0.000003610 0.000002220 47 1 -0.000000001 0.000000225 0.000000230 48 1 -0.000001105 0.000005284 -0.000001954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023134 RMS 0.000006911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016857 RMS 0.000003882 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= -2.13D-08 DEPred=-4.00D-08 R= 5.34D-01 Trust test= 5.34D-01 RLast= 3.80D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00057 0.00252 0.00432 0.00574 0.00714 Eigenvalues --- 0.00989 0.01096 0.01347 0.01447 0.01588 Eigenvalues --- 0.01758 0.01851 0.01890 0.02107 0.02116 Eigenvalues --- 0.02178 0.02187 0.02203 0.02210 0.02225 Eigenvalues --- 0.02228 0.02239 0.02256 0.02258 0.02267 Eigenvalues --- 0.02285 0.02291 0.02315 0.02320 0.02332 Eigenvalues --- 0.02424 0.02446 0.02535 0.02551 0.02955 Eigenvalues --- 0.03316 0.03979 0.04939 0.04989 0.05106 Eigenvalues --- 0.05556 0.05674 0.05745 0.05878 0.06195 Eigenvalues --- 0.06962 0.07607 0.08204 0.09273 0.12851 Eigenvalues --- 0.15357 0.15490 0.15973 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16009 Eigenvalues --- 0.16029 0.16062 0.16117 0.16593 0.16954 Eigenvalues --- 0.17985 0.18917 0.19609 0.21849 0.22157 Eigenvalues --- 0.22489 0.22784 0.23038 0.23436 0.23953 Eigenvalues --- 0.24277 0.24608 0.24768 0.24958 0.25007 Eigenvalues --- 0.25068 0.25358 0.25675 0.26099 0.27226 Eigenvalues --- 0.28054 0.28316 0.29202 0.29885 0.30490 Eigenvalues --- 0.31906 0.32583 0.33244 0.34475 0.34926 Eigenvalues --- 0.34972 0.35053 0.35163 0.35301 0.35870 Eigenvalues --- 0.35933 0.35939 0.35972 0.36028 0.36053 Eigenvalues --- 0.36142 0.36285 0.36357 0.36495 0.36605 Eigenvalues --- 0.37679 0.41160 0.41660 0.42176 0.42899 Eigenvalues --- 0.43493 0.45134 0.45530 0.46087 0.47090 Eigenvalues --- 0.47100 0.47384 0.48013 0.48102 0.48366 Eigenvalues --- 0.48928 0.49354 0.50447 0.52231 0.52876 Eigenvalues --- 0.53503 0.54324 0.56107 0.57511 0.61589 Eigenvalues --- 0.65489 0.66026 1.29030 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-3.00623999D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.99294 0.38011 -0.49069 0.11764 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00026074 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29414 0.00000 -0.00005 0.00004 -0.00001 3.29413 R2 3.23188 0.00000 0.00002 -0.00000 0.00002 3.23190 R3 2.55475 -0.00000 -0.00001 -0.00000 -0.00001 2.55474 R4 2.53282 -0.00001 0.00000 -0.00002 -0.00001 2.53281 R5 2.65793 -0.00000 0.00002 -0.00002 0.00000 2.65793 R6 1.83609 -0.00000 0.00000 -0.00000 0.00000 1.83610 R7 2.55154 -0.00000 0.00002 -0.00001 0.00001 2.55155 R8 2.73103 -0.00001 -0.00000 -0.00002 -0.00002 2.73101 R9 2.52996 0.00001 -0.00000 0.00002 0.00001 2.52998 R10 2.44778 0.00000 0.00000 0.00000 0.00001 2.44779 R11 2.59995 -0.00000 -0.00003 0.00002 -0.00001 2.59994 R12 2.49499 0.00000 0.00001 -0.00000 0.00000 2.49499 R13 2.49665 -0.00001 -0.00000 -0.00000 -0.00000 2.49664 R14 2.55515 0.00000 -0.00002 0.00002 -0.00000 2.55515 R15 2.19129 0.00001 -0.00001 0.00001 0.00000 2.19129 R16 2.93561 -0.00000 -0.00002 0.00002 -0.00000 2.93561 R17 2.91670 0.00000 0.00000 0.00001 0.00002 2.91672 R18 2.88448 0.00001 0.00000 0.00003 0.00003 2.88451 R19 2.88372 0.00001 0.00002 0.00001 0.00003 2.88375 R20 2.83491 0.00000 0.00001 0.00001 0.00001 2.83492 R21 2.06057 -0.00000 0.00001 -0.00001 -0.00000 2.06057 R22 2.05696 -0.00000 -0.00000 -0.00000 -0.00000 2.05695 R23 2.05125 -0.00000 0.00000 -0.00001 -0.00001 2.05124 R24 2.62684 0.00000 0.00002 -0.00001 0.00001 2.62685 R25 2.63089 0.00001 -0.00003 0.00002 -0.00000 2.63089 R26 2.05413 0.00000 -0.00000 0.00000 -0.00000 2.05413 R27 2.05732 -0.00000 0.00000 -0.00001 -0.00001 2.05731 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00001 2.05687 R29 2.60853 -0.00001 -0.00001 -0.00001 -0.00002 2.60851 R30 2.62327 0.00000 0.00002 -0.00001 0.00001 2.62328 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58626 -0.00000 0.00001 -0.00001 0.00000 2.58626 R33 2.77124 0.00001 0.00001 0.00002 0.00003 2.77127 R34 2.61395 0.00001 0.00001 0.00002 0.00003 2.61398 R35 2.03880 0.00000 -0.00000 0.00001 0.00000 2.03880 R36 2.61176 -0.00000 -0.00002 0.00001 -0.00001 2.61175 R37 2.04013 0.00000 -0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 -0.00000 0.00001 0.00000 2.03388 R40 2.64398 0.00000 -0.00000 0.00001 0.00000 2.64398 R41 2.64321 0.00002 -0.00000 0.00003 0.00003 2.64323 R42 2.03536 -0.00000 0.00000 -0.00000 0.00000 2.03536 R43 2.60995 -0.00000 -0.00001 0.00000 -0.00001 2.60994 R44 2.04207 -0.00000 0.00001 -0.00001 -0.00000 2.04207 R45 2.61163 -0.00001 0.00000 -0.00001 -0.00001 2.61162 R46 2.04012 -0.00001 0.00000 -0.00001 -0.00001 2.04011 R47 2.64376 0.00001 -0.00000 0.00002 0.00002 2.64378 R48 2.04131 0.00000 0.00001 -0.00000 0.00000 2.04131 R49 2.64144 0.00000 -0.00001 0.00001 0.00000 2.64144 R50 2.04157 0.00000 0.00001 0.00000 0.00001 2.04158 R51 2.69601 -0.00001 0.00001 -0.00002 -0.00001 2.69600 A1 1.56033 0.00000 0.00001 0.00000 0.00001 1.56034 A2 1.86441 -0.00001 0.00001 -0.00003 -0.00002 1.86439 A3 2.09307 0.00000 0.00002 -0.00001 0.00001 2.09308 A4 1.91285 0.00000 -0.00001 0.00001 0.00000 1.91285 A5 2.26840 -0.00000 -0.00003 0.00000 -0.00003 2.26837 A6 1.95327 -0.00000 -0.00000 0.00001 0.00000 1.95327 A7 1.79048 -0.00001 0.00001 -0.00001 -0.00000 1.79047 A8 1.79172 -0.00000 0.00002 -0.00001 0.00001 1.79173 A9 1.87205 -0.00000 0.00001 -0.00001 -0.00000 1.87205 A10 1.89697 0.00000 0.00000 0.00003 0.00003 1.89700 A11 1.92934 0.00000 -0.00002 0.00005 0.00004 1.92938 A12 1.92145 -0.00000 -0.00000 -0.00002 -0.00003 1.92143 A13 1.91220 -0.00000 0.00003 -0.00004 -0.00001 1.91219 A14 1.93091 -0.00000 -0.00002 0.00000 -0.00002 1.93089 A15 1.93906 0.00001 -0.00001 0.00001 0.00000 1.93906 A16 1.94829 -0.00001 0.00000 -0.00002 -0.00001 1.94827 A17 1.85395 -0.00000 0.00004 -0.00004 0.00000 1.85395 A18 1.92374 0.00000 0.00001 -0.00001 0.00001 1.92375 A19 1.91262 -0.00000 -0.00001 0.00000 -0.00001 1.91261 A20 1.88390 0.00000 -0.00003 0.00005 0.00001 1.88392 A21 1.92835 0.00000 0.00001 0.00002 0.00003 1.92837 A22 1.90163 -0.00000 0.00001 -0.00001 0.00001 1.90163 A23 1.88098 0.00000 -0.00001 0.00001 0.00000 1.88099 A24 1.89122 0.00000 -0.00000 0.00003 0.00003 1.89125 A25 1.95432 -0.00001 -0.00003 -0.00002 -0.00005 1.95427 A26 1.90675 -0.00000 0.00002 -0.00003 -0.00001 1.90674 A27 2.13820 -0.00001 -0.00000 -0.00002 -0.00002 2.13818 A28 2.11117 0.00001 -0.00001 0.00002 0.00001 2.11118 A29 2.03382 0.00000 0.00001 -0.00001 0.00001 2.03382 A30 1.91724 0.00000 -0.00002 0.00002 0.00000 1.91724 A31 1.93001 -0.00000 -0.00001 0.00000 -0.00001 1.93000 A32 1.92166 -0.00000 0.00002 -0.00003 -0.00001 1.92165 A33 1.90152 0.00000 -0.00000 0.00001 0.00001 1.90153 A34 1.89800 0.00000 0.00001 -0.00000 0.00001 1.89801 A35 1.89487 0.00000 0.00000 0.00000 0.00000 1.89487 A36 1.98689 -0.00000 0.00001 -0.00001 -0.00000 1.98688 A37 2.11696 0.00001 -0.00003 0.00004 0.00001 2.11697 A38 2.17933 -0.00001 0.00002 -0.00003 -0.00001 2.17931 A39 2.07533 -0.00000 0.00001 -0.00001 -0.00000 2.07532 A40 2.04813 0.00000 0.00001 0.00001 0.00002 2.04814 A41 2.15971 -0.00000 -0.00002 0.00001 -0.00002 2.15969 A42 2.12926 0.00000 0.00000 0.00000 0.00001 2.12927 A43 2.06009 -0.00000 -0.00001 -0.00000 -0.00001 2.06007 A44 2.09382 0.00000 0.00001 -0.00000 0.00001 2.09382 A45 2.00005 0.00000 0.00001 -0.00000 0.00001 2.00006 A46 2.07573 0.00001 -0.00002 0.00005 0.00002 2.07575 A47 2.20740 -0.00001 0.00001 -0.00005 -0.00003 2.20737 A48 2.04394 0.00000 0.00001 0.00001 0.00002 2.04395 A49 2.11339 0.00000 -0.00000 0.00001 0.00001 2.11340 A50 2.12585 -0.00000 -0.00000 -0.00002 -0.00003 2.12583 A51 2.06678 -0.00000 -0.00001 -0.00000 -0.00001 2.06677 A52 2.12228 0.00000 0.00001 -0.00001 0.00000 2.12229 A53 2.09412 0.00000 -0.00000 0.00001 0.00001 2.09413 A54 1.92589 -0.00000 -0.00001 -0.00000 -0.00001 1.92588 A55 2.14140 -0.00000 0.00004 -0.00003 0.00001 2.14141 A56 2.21587 0.00000 -0.00003 0.00003 -0.00000 2.21587 A57 1.92423 -0.00000 -0.00003 0.00001 -0.00002 1.92421 A58 2.10739 0.00000 0.00003 -0.00001 0.00002 2.10741 A59 2.25157 -0.00000 -0.00000 -0.00000 -0.00001 2.25156 A60 2.06726 -0.00000 -0.00001 -0.00000 -0.00002 2.06724 A61 2.08307 0.00000 0.00001 0.00001 0.00002 2.08308 A62 2.13286 -0.00000 0.00000 -0.00001 -0.00000 2.13286 A63 2.12399 -0.00001 0.00001 -0.00004 -0.00002 2.12397 A64 2.08455 0.00000 -0.00002 0.00003 0.00001 2.08456 A65 2.07464 0.00000 0.00000 0.00001 0.00001 2.07465 A66 2.00362 0.00001 -0.00002 0.00002 -0.00000 2.00362 A67 2.12320 -0.00001 0.00000 -0.00002 -0.00002 2.12318 A68 2.15635 0.00000 0.00001 0.00001 0.00002 2.15637 A69 2.10858 -0.00000 -0.00000 -0.00000 -0.00000 2.10857 A70 2.09974 0.00000 -0.00000 -0.00000 -0.00000 2.09974 A71 2.07485 0.00000 0.00000 0.00000 0.00001 2.07486 A72 2.10909 -0.00000 -0.00001 0.00000 -0.00001 2.10908 A73 2.07370 0.00000 -0.00001 0.00001 0.00000 2.07370 A74 2.10040 0.00000 0.00002 -0.00002 0.00001 2.10040 A75 2.09042 -0.00000 0.00001 -0.00002 -0.00001 2.09041 A76 2.09969 0.00000 0.00001 -0.00000 0.00000 2.09970 A77 2.09307 0.00000 -0.00002 0.00002 0.00000 2.09307 A78 2.08985 -0.00000 0.00002 -0.00002 -0.00000 2.08985 A79 2.10071 0.00000 -0.00001 0.00001 -0.00000 2.10071 A80 2.09262 0.00000 -0.00001 0.00002 0.00000 2.09262 A81 2.09379 0.00001 -0.00002 0.00003 0.00001 2.09380 A82 2.09420 -0.00001 0.00002 -0.00002 -0.00000 2.09420 A83 2.09519 -0.00000 0.00000 -0.00001 -0.00001 2.09518 A84 3.14175 0.00001 -0.00001 0.00007 0.00006 3.14181 A85 3.14213 -0.00001 -0.00027 0.00041 0.00014 3.14226 D1 0.00586 -0.00001 -0.00006 -0.00021 -0.00027 0.00560 D2 -3.13052 -0.00001 -0.00002 -0.00011 -0.00013 -3.13066 D3 -0.00515 0.00001 0.00007 0.00020 0.00026 -0.00488 D4 3.13793 0.00000 0.00000 0.00012 0.00013 3.13805 D5 -2.89025 0.00000 0.00003 -0.00008 -0.00005 -2.89031 D6 -0.81328 -0.00000 0.00003 -0.00011 -0.00007 -0.81335 D7 1.30907 -0.00000 -0.00000 -0.00005 -0.00006 1.30901 D8 3.02717 -0.00000 -0.00018 0.00004 -0.00014 3.02703 D9 0.01441 -0.00000 -0.00004 0.00003 -0.00002 0.01440 D10 -1.01113 -0.00000 0.00008 -0.00008 -0.00001 -1.01114 D11 1.06469 0.00000 0.00008 -0.00003 0.00005 1.06474 D12 3.13174 0.00000 0.00011 -0.00007 0.00004 3.13178 D13 1.97187 -0.00000 -0.00009 -0.00007 -0.00016 1.97171 D14 -2.23549 -0.00000 -0.00008 -0.00002 -0.00010 -2.23559 D15 -0.16844 -0.00000 -0.00005 -0.00006 -0.00011 -0.16855 D16 -0.02081 0.00001 0.00006 0.00001 0.00007 -0.02073 D17 3.12727 0.00000 0.00003 0.00003 0.00005 3.12732 D18 -3.01659 0.00001 0.00021 0.00000 0.00021 -3.01638 D19 0.13148 0.00000 0.00017 0.00002 0.00019 0.13168 D20 -0.00479 0.00001 0.00003 0.00016 0.00019 -0.00460 D21 3.13138 0.00000 -0.00001 0.00006 0.00005 3.13143 D22 0.00068 0.00000 0.00002 0.00000 0.00002 0.00070 D23 -3.13926 -0.00000 -0.00001 -0.00003 -0.00005 -3.13931 D24 -0.00377 -0.00000 0.00002 -0.00006 -0.00005 -0.00382 D25 3.13251 0.00000 0.00000 0.00002 0.00003 3.13254 D26 0.01708 -0.00001 -0.00005 -0.00005 -0.00009 0.01698 D27 -3.13135 -0.00000 -0.00001 -0.00006 -0.00007 -3.13142 D28 -0.00816 0.00000 0.00002 0.00007 0.00009 -0.00807 D29 3.13885 0.00000 0.00003 -0.00002 0.00002 3.13887 D30 -0.92602 -0.00000 0.00010 -0.00002 0.00008 -0.92593 D31 1.22902 -0.00000 0.00011 -0.00003 0.00009 1.22910 D32 -3.00486 -0.00000 0.00010 -0.00000 0.00009 -3.00477 D33 -2.98715 -0.00000 0.00010 -0.00003 0.00007 -2.98709 D34 -0.83212 -0.00000 0.00011 -0.00004 0.00007 -0.83205 D35 1.21719 -0.00000 0.00009 -0.00002 0.00008 1.21727 D36 1.16880 0.00000 0.00010 0.00001 0.00012 1.16892 D37 -2.95935 0.00000 0.00012 0.00000 0.00012 -2.95923 D38 -0.91004 0.00000 0.00010 0.00003 0.00013 -0.90991 D39 1.28790 0.00000 -0.00006 0.00001 -0.00005 1.28786 D40 -0.79423 0.00000 -0.00008 -0.00001 -0.00009 -0.79431 D41 -2.89843 0.00000 -0.00008 0.00002 -0.00006 -2.89849 D42 -2.94958 0.00000 -0.00005 0.00000 -0.00005 -2.94963 D43 1.25148 -0.00000 -0.00007 -0.00002 -0.00009 1.25139 D44 -0.85273 0.00000 -0.00007 0.00001 -0.00006 -0.85279 D45 -0.83349 -0.00000 -0.00003 -0.00007 -0.00009 -0.83359 D46 -2.91562 -0.00000 -0.00004 -0.00009 -0.00013 -2.91576 D47 1.26336 -0.00000 -0.00005 -0.00006 -0.00011 1.26325 D48 -3.04008 -0.00000 0.00005 -0.00019 -0.00014 -3.04022 D49 0.10110 -0.00000 0.00002 -0.00016 -0.00014 0.10096 D50 1.18366 -0.00000 0.00003 -0.00018 -0.00015 1.18351 D51 -1.95835 -0.00000 -0.00000 -0.00015 -0.00015 -1.95850 D52 -0.93789 0.00000 0.00003 -0.00012 -0.00010 -0.93799 D53 2.20329 0.00000 -0.00001 -0.00009 -0.00010 2.20319 D54 1.12621 -0.00000 0.00001 0.00006 0.00006 1.12627 D55 -0.97321 -0.00000 0.00003 0.00003 0.00006 -0.97315 D56 -3.06719 -0.00000 0.00002 0.00004 0.00007 -3.06713 D57 -1.04281 0.00000 0.00000 0.00007 0.00007 -1.04273 D58 3.14096 0.00000 0.00003 0.00004 0.00007 3.14103 D59 1.04697 0.00000 0.00002 0.00006 0.00008 1.04705 D60 -3.11366 -0.00000 0.00004 0.00002 0.00006 -3.11359 D61 1.07011 -0.00000 0.00007 -0.00001 0.00006 1.07017 D62 -1.02387 -0.00000 0.00006 0.00001 0.00007 -1.02380 D63 1.84497 -0.00001 -0.00000 -0.00031 -0.00031 1.84466 D64 -1.29082 -0.00000 0.00004 -0.00021 -0.00017 -1.29099 D65 -2.27452 -0.00000 -0.00000 -0.00031 -0.00032 -2.27484 D66 0.87287 0.00000 0.00004 -0.00020 -0.00017 0.87270 D67 -0.18619 -0.00000 -0.00003 -0.00028 -0.00032 -0.18651 D68 2.96120 0.00000 0.00001 -0.00018 -0.00017 2.96104 D69 0.00553 0.00000 -0.00003 0.00004 0.00001 0.00553 D70 3.13867 0.00000 -0.00004 0.00003 -0.00001 3.13866 D71 -3.13567 -0.00000 0.00000 0.00000 0.00001 -3.13567 D72 -0.00253 -0.00000 0.00000 -0.00001 -0.00001 -0.00254 D73 -3.14044 -0.00000 0.00003 -0.00002 0.00000 -3.14043 D74 0.00763 -0.00000 0.00003 -0.00004 -0.00001 0.00762 D75 0.00077 0.00000 -0.00001 0.00001 0.00000 0.00077 D76 -3.13435 -0.00000 -0.00000 -0.00000 -0.00001 -3.13436 D77 3.13576 0.00000 -0.00000 -0.00000 -0.00000 3.13576 D78 -0.00303 0.00000 -0.00000 -0.00001 -0.00001 -0.00303 D79 0.00250 0.00000 0.00000 0.00001 0.00001 0.00251 D80 -3.13629 0.00000 0.00000 0.00001 0.00001 -3.13628 D81 0.00087 0.00000 0.00002 -0.00002 0.00000 0.00087 D82 -3.14060 -0.00000 -0.00002 0.00001 -0.00001 -3.14061 D83 3.13587 0.00000 0.00001 0.00000 0.00001 3.13588 D84 -0.00560 0.00000 -0.00002 0.00003 0.00000 -0.00560 D85 0.00372 -0.00001 -0.00006 -0.00016 -0.00022 0.00350 D86 -3.13951 -0.00000 0.00000 -0.00008 -0.00007 -3.13958 D87 -3.13967 -0.00001 -0.00003 -0.00012 -0.00015 -3.13982 D88 0.00028 -0.00000 0.00004 -0.00004 0.00000 0.00029 D89 -3.07171 0.00000 -0.00013 -0.00003 -0.00016 -3.07187 D90 0.06956 0.00000 -0.00012 -0.00002 -0.00014 0.06942 D91 0.07175 -0.00000 -0.00017 -0.00007 -0.00024 0.07151 D92 -3.07016 -0.00000 -0.00016 -0.00006 -0.00022 -3.07039 D93 -3.14129 -0.00000 0.00001 -0.00000 0.00000 -3.14129 D94 -0.00069 -0.00000 0.00001 -0.00001 -0.00001 -0.00070 D95 -0.00253 0.00000 0.00000 -0.00000 0.00000 -0.00252 D96 3.13808 -0.00000 0.00000 -0.00001 -0.00000 3.13807 D97 3.13968 -0.00000 -0.00001 0.00001 -0.00001 3.13967 D98 -0.00092 0.00000 -0.00002 0.00002 0.00000 -0.00092 D99 -0.00203 -0.00000 0.00002 -0.00002 0.00000 -0.00203 D100 3.14056 0.00000 0.00002 -0.00001 0.00001 3.14057 D101 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13967 D102 0.00718 -0.00000 -0.00001 -0.00001 -0.00002 0.00716 D103 0.00224 -0.00000 -0.00000 -0.00001 -0.00002 0.00223 D104 -3.13409 -0.00000 -0.00001 -0.00002 -0.00004 -3.13413 D105 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14051 D106 0.00049 0.00000 -0.00001 0.00001 0.00000 0.00050 D107 -0.00140 0.00000 0.00000 0.00001 0.00002 -0.00138 D108 -3.14141 0.00000 -0.00001 0.00003 0.00002 -3.14139 D109 -0.00167 -0.00000 -0.00000 0.00001 0.00001 -0.00167 D110 -3.14042 -0.00000 -0.00000 -0.00000 -0.00001 -3.14043 D111 3.13473 0.00000 0.00001 0.00002 0.00003 3.13476 D112 -0.00402 0.00000 0.00001 0.00001 0.00002 -0.00400 D113 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 D114 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D115 3.14000 -0.00000 0.00001 -0.00002 -0.00001 3.13998 D116 -0.00102 -0.00000 0.00001 -0.00001 -0.00000 -0.00102 D117 0.00024 0.00000 0.00001 -0.00001 0.00000 0.00025 D118 -3.13994 0.00000 0.00002 -0.00002 -0.00001 -3.13995 D119 3.13900 0.00000 0.00001 0.00001 0.00001 3.13902 D120 -0.00118 0.00000 0.00002 -0.00001 0.00000 -0.00118 D121 0.00058 -0.00000 -0.00001 0.00001 0.00000 0.00058 D122 3.14076 -0.00000 -0.00001 0.00003 0.00001 3.14077 D123 -3.14159 -0.00000 -0.00000 -0.00000 -0.00001 3.14159 D124 -0.00141 -0.00000 -0.00001 0.00001 0.00000 -0.00140 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001157 0.000006 NO RMS Displacement 0.000261 0.000004 NO Predicted change in Energy=-1.416399D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747069 -1.563980 2.599300 2 9 0 -3.557604 -0.956535 1.729447 3 9 0 -6.923218 -0.957277 -1.513268 4 8 0 -0.782941 0.323867 -1.209953 5 7 0 -2.191298 1.985872 0.816130 6 7 0 1.565424 -1.040948 0.233187 7 7 0 -1.983660 2.729350 -0.291673 8 7 0 -3.806970 3.454675 0.812142 9 7 0 8.668158 0.759429 -1.745352 10 6 0 -1.504166 -0.181279 -0.113161 11 6 0 -0.862914 -1.542596 0.272637 12 6 0 -1.381523 0.813998 1.060146 13 6 0 -2.968685 -0.393970 -0.487192 14 6 0 -0.774775 -2.470425 -0.935701 15 6 0 0.493672 -1.360522 0.886683 16 6 0 -3.929644 -0.773762 0.442650 17 6 0 -3.407288 -0.212526 -1.795986 18 6 0 2.658637 -0.932290 1.061432 19 6 0 -5.260544 -0.969798 0.133337 20 6 0 -4.733988 -0.398693 -2.159655 21 6 0 -3.286825 2.421517 1.450508 22 6 0 2.399358 -1.179547 2.382293 23 6 0 -5.637085 -0.774540 -1.183286 24 6 0 3.956152 -0.572881 0.480161 25 6 0 -2.977614 3.597199 -0.246205 26 6 0 5.120879 -0.526759 1.254019 27 6 0 4.038135 -0.267612 -0.882395 28 6 0 6.333129 -0.183725 0.688094 29 6 0 5.245674 0.076037 -1.460068 30 6 0 6.401874 0.120145 -0.675802 31 6 0 7.652038 0.473114 -1.265606 32 1 0 -1.515970 -1.984405 1.025833 33 1 0 -0.339305 1.116024 1.146051 34 1 0 -1.705943 0.376753 1.999196 35 1 0 -0.102269 -2.047433 -1.677578 36 1 0 -1.756643 -2.607111 -1.385685 37 1 0 -0.393755 -3.443977 -0.632818 38 1 0 -1.027795 1.259758 -1.300512 39 1 0 -2.679675 0.075973 -2.539576 40 1 0 -5.971673 -1.260114 0.890971 41 1 0 -5.066915 -0.257057 -3.176817 42 1 0 -3.654033 1.967836 2.355773 43 1 0 3.074085 -1.158492 3.220557 44 1 0 -3.099756 4.356610 -1.000162 45 1 0 5.085435 -0.764942 2.307464 46 1 0 3.138851 -0.303293 -1.478641 47 1 0 7.227487 -0.151747 1.293048 48 1 0 5.300016 0.310898 -2.513185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433491 0.000000 3 F 8.724368 4.673602 0.000000 4 O 4.518330 4.240078 6.279836 0.000000 5 N 4.941168 3.370267 6.039808 2.975020 0.000000 6 N 2.557685 5.337727 8.666842 3.075742 4.859467 7 N 5.852118 4.488649 6.283529 2.841005 1.350222 8 N 7.008573 4.512472 5.880803 4.799540 2.183528 9 N 9.328338 12.825288 15.687318 9.476267 11.224667 10 C 3.786471 2.865805 5.650540 1.406518 2.456069 11 C 2.829463 3.118833 6.345025 2.384986 3.809209 12 C 3.543258 2.884108 6.361624 2.398308 1.445187 13 C 4.970128 2.361523 4.124134 2.411463 2.822521 14 C 3.953971 4.139930 6.358188 2.807731 4.993399 15 C 1.743176 4.157679 7.805936 2.977044 4.290967 16 C 5.210299 1.351911 3.580612 3.719897 3.282821 17 C 6.197068 3.606220 3.605044 2.741961 3.624187 18 C 2.533409 6.252078 9.921776 4.310635 5.665484 19 C 6.521153 2.334041 2.340075 4.850457 4.315375 20 C 7.351702 4.101241 2.350013 4.127324 4.583308 21 C 5.785862 3.400347 5.781312 4.212792 1.338805 22 C 1.710245 5.996777 10.106197 5.029067 5.791966 23 C 7.462478 3.583486 1.340306 4.976939 4.846750 24 C 3.971302 7.626561 11.067168 5.110738 6.667176 25 C 6.971938 4.997607 6.157636 4.057105 2.084040 26 C 4.692102 8.702115 12.365415 6.453666 7.744223 27 C 4.963254 8.061736 11.001131 4.868255 6.838787 28 C 6.063157 9.975382 13.460130 7.382322 8.797124 29 C 6.277386 9.420027 12.212800 6.038888 8.008564 30 C 6.748288 10.302217 13.394785 7.207523 8.919047 31 C 8.171037 11.690608 14.647369 8.436482 10.174150 32 H 2.788171 2.391623 6.061383 3.296088 4.032759 33 H 3.236443 3.872118 7.397193 2.524892 2.072525 34 H 3.184938 2.297623 6.429385 3.339666 2.055354 35 H 4.387116 4.973652 6.909470 2.510986 5.181715 36 H 4.820456 3.958776 5.425102 3.093479 5.111986 37 H 3.909277 4.666648 7.042213 3.831605 5.900328 38 H 5.131488 4.526868 6.302104 0.971620 2.522133 39 H 6.390622 4.478994 4.486488 2.329581 3.891913 40 H 6.939179 2.573505 2.603366 5.817716 4.983297 41 H 8.299035 5.180609 2.589124 4.749575 5.407728 42 H 5.648249 2.992244 5.849217 4.864176 2.123775 43 H 2.442414 6.800258 11.063257 6.058338 6.587303 44 H 7.925123 5.990818 6.566547 4.655605 3.121637 45 H 4.420979 8.664465 12.603283 6.927883 7.920979 46 H 4.892807 7.453930 10.083359 3.980700 6.238328 47 H 6.759919 10.823877 14.448762 8.405841 9.670076 48 H 7.098028 9.902714 12.329458 6.221008 8.367178 6 7 8 9 10 6 N 0.000000 7 N 5.204481 0.000000 8 N 7.029113 2.251436 0.000000 9 N 7.589783 10.929547 13.016680 0.000000 10 C 3.206457 2.955256 4.402187 10.345296 0.000000 11 C 2.479925 4.452419 5.825054 10.010641 1.553457 12 C 3.578992 2.420445 3.594088 10.434074 1.543460 13 C 4.636342 3.280797 4.147657 11.761352 1.526418 14 C 2.980979 5.377159 6.881568 10.012815 2.539444 15 C 1.295313 4.924708 6.456563 8.845565 2.526195 16 C 5.505545 4.074049 4.246322 12.877990 2.557910 17 C 5.434307 3.597820 4.517791 12.114605 2.540620 18 C 1.375831 6.065428 7.817396 6.845020 4.390058 19 C 6.827069 4.960070 4.706338 14.160807 3.846154 20 C 6.769104 4.564900 4.953724 13.458470 3.829772 21 C 6.083983 2.197315 1.321165 12.485899 3.521005 22 C 2.309396 6.452938 7.903157 7.752093 4.739338 23 C 7.345304 5.140012 5.021684 14.398227 4.310237 24 C 2.448605 6.839724 8.751999 5.378750 5.506401 25 C 6.510101 1.320293 1.352126 12.079916 4.057788 26 C 3.734668 7.966547 9.785374 4.820135 6.773459 27 C 2.820793 6.752240 8.847177 4.820438 5.596094 28 C 4.865468 8.866506 10.773808 3.501937 7.878147 29 C 4.202263 7.788998 9.926152 3.501687 6.887721 30 C 5.056249 8.790489 10.842212 2.586245 7.931765 31 C 6.448692 9.944135 12.021464 1.159583 9.251617 32 H 3.318642 4.916710 5.905755 10.905253 2.132771 33 H 3.018914 2.715469 4.195889 9.466877 2.150700 34 H 3.978756 3.295439 3.911140 11.035853 2.194121 35 H 2.728596 5.317708 7.084963 9.208880 2.809848 36 H 4.013694 5.452175 6.766057 10.960813 2.750949 37 H 3.219144 6.383897 7.831305 10.051100 3.485434 38 H 3.790813 2.022655 4.123686 9.719039 1.926997 39 H 5.191973 3.546535 4.890852 11.396105 2.708410 40 H 7.568919 5.763567 5.188582 15.011775 4.704336 41 H 7.498702 5.171957 5.592513 13.846825 4.699458 42 H 6.387557 3.221649 2.148692 13.042847 3.916154 43 H 3.348769 7.282298 8.627323 7.722196 5.747087 44 H 7.240075 2.096570 2.144315 12.327969 4.891331 45 H 4.095031 8.302873 9.955703 5.620046 7.044354 46 H 2.439297 6.070085 8.222800 5.636821 4.841181 47 H 5.828631 9.780454 11.618812 3.483913 8.844210 48 H 4.828792 7.989741 10.192072 3.483551 7.231821 11 12 13 14 15 11 C 0.000000 12 C 2.538240 0.000000 13 C 2.516138 2.524386 0.000000 14 C 1.526014 3.890885 3.053861 0.000000 15 C 1.500176 2.876628 3.848333 2.482322 0.000000 16 C 3.166203 3.065159 1.390069 3.838192 4.484103 17 C 3.538662 3.648968 1.392206 3.573280 4.871560 18 C 3.660053 4.401411 5.861294 4.259426 2.213818 19 C 4.436965 4.368948 2.443206 4.849418 5.816460 20 C 4.712724 4.803827 2.431759 4.633088 6.126476 21 C 4.793424 2.523226 3.432617 5.994621 5.377162 22 C 3.901906 4.474076 6.137341 4.769756 2.429247 23 C 5.049983 5.066186 2.783835 5.155519 6.497255 24 C 4.920042 5.545322 6.994365 5.290275 3.574130 25 C 5.581993 3.464140 3.998447 6.491838 6.157293 26 C 6.148236 6.642021 8.275898 6.582662 4.716051 27 C 5.194224 5.857990 7.019093 5.293328 4.109417 28 C 7.334996 7.787794 9.378125 7.641204 5.960163 29 C 6.552639 7.128521 8.285112 6.557837 5.491126 30 C 7.512748 8.004763 9.386547 7.634323 6.288131 31 C 8.884463 9.334375 10.684452 8.932213 7.696542 32 H 1.090404 2.801841 2.632320 2.152488 2.108851 33 H 2.846977 1.088493 3.444009 4.169646 2.625720 34 H 2.715806 1.085471 2.893208 4.193700 3.015646 35 H 2.153318 4.161660 3.516716 1.086999 2.720740 36 H 2.163787 4.222179 2.678494 1.088684 3.432427 37 H 2.157593 4.687447 3.994247 1.088447 2.727121 38 H 3.217945 2.428277 2.676445 3.756510 3.736917 39 H 3.718727 3.897162 2.125242 3.561629 4.885990 40 H 5.153790 5.039844 3.415768 5.639976 6.466126 41 H 5.587931 5.716741 3.414000 5.323915 6.974940 42 H 4.944991 2.859072 3.759026 6.230738 5.517214 43 H 4.933328 5.330154 7.130706 5.814583 3.485157 44 H 6.436157 4.443793 4.779993 7.212358 7.011313 45 H 6.334676 6.772770 8.533262 6.911501 4.843307 46 H 4.540592 5.303543 6.188149 4.506408 3.702629 47 H 8.272260 8.666139 10.353252 8.624371 6.853505 48 H 7.012699 7.593733 8.542417 6.864932 6.119942 16 17 18 19 20 16 C 0.000000 17 C 2.366291 0.000000 18 C 6.619174 6.743763 0.000000 19 C 1.380363 2.780343 7.973468 0.000000 20 C 2.749480 1.388180 8.081523 2.420999 0.000000 21 C 3.411569 4.182393 6.837244 4.139025 4.804283 22 C 6.631978 7.218745 1.368589 7.985981 8.492564 23 C 2.357759 2.379759 8.595501 1.383259 1.382078 24 C 7.888443 7.715630 1.466492 9.231756 9.083914 25 C 4.526166 4.135268 7.348027 5.119891 4.765846 26 C 9.090175 9.062610 2.502835 10.451132 10.430147 27 C 8.093048 7.501467 2.474526 9.380310 8.865591 28 C 10.282650 10.052224 3.768504 11.633526 11.429652 29 C 9.408982 8.664287 3.750660 10.677702 10.015410 30 C 10.430257 9.878520 4.258806 11.741153 11.246263 31 C 11.773198 11.093246 5.685448 13.068045 12.448815 32 H 2.762532 3.831358 4.305293 3.980932 4.797651 33 H 4.117838 4.453442 3.631860 5.440114 5.703972 34 H 2.948112 4.200623 4.652155 4.234362 5.202539 35 H 4.557017 3.782070 4.045778 5.572119 4.939995 36 H 3.380223 2.937178 5.318656 4.155183 3.786914 37 H 4.559516 4.569094 4.300714 5.513093 5.517482 38 H 3.948993 2.841672 4.896287 4.994298 4.150235 39 H 3.343373 1.079620 6.517777 3.859921 2.142393 40 H 2.146488 3.859177 8.638215 1.078886 3.402973 41 H 3.828957 2.159407 8.837581 3.391550 1.079592 42 H 3.354454 4.695952 7.066530 4.018681 5.211128 43 H 7.544336 8.250379 2.210336 8.890027 9.512622 44 H 5.393621 4.648109 8.085897 5.858708 5.160237 45 H 9.205936 9.448271 2.733121 10.573934 10.793996 46 H 7.340049 6.554456 2.660492 8.578610 7.902814 47 H 11.206767 11.074487 4.640828 12.568415 12.452269 48 H 9.751926 8.752456 4.615224 10.962194 10.065273 21 22 23 24 25 21 C 0.000000 22 C 6.794745 0.000000 23 C 4.761866 8.801238 0.000000 24 C 7.897385 2.531751 9.738476 0.000000 25 C 2.087265 7.657553 5.202212 8.123686 0.000000 26 C 8.911813 3.017584 11.033387 1.399133 9.211041 27 C 8.144254 3.765024 9.693161 1.398738 8.035062 28 C 9.995602 4.397332 12.130010 2.417581 10.092483 29 C 9.315378 4.943860 10.919456 2.418357 9.027431 30 C 10.182749 5.202046 12.082819 2.792506 10.012454 31 C 11.438193 6.605233 13.347816 4.219168 11.126031 32 H 4.767434 4.221086 4.829862 5.677523 5.908366 33 H 3.238036 3.781298 6.088227 4.663342 3.880113 34 H 2.642216 4.407077 5.187248 5.938736 4.126772 35 H 6.316472 4.847053 5.700768 4.827103 6.494482 36 H 5.972649 5.788604 4.296174 6.344722 6.425157 37 H 6.863972 4.692548 5.909434 5.329503 7.510256 38 H 3.744463 5.590942 5.039609 5.600811 3.221333 39 H 4.668080 7.183153 3.362910 7.319427 4.212760 40 H 4.590849 8.503216 2.156450 9.960058 5.818165 41 H 5.635212 9.354139 2.137065 9.741097 5.273419 42 H 1.077114 6.822775 4.896740 8.239422 3.143670 43 H 7.510706 1.076284 9.768610 2.937814 8.441451 44 H 3.128157 8.504722 5.727153 8.733675 1.077068 45 H 8.999035 2.718917 11.276429 2.156665 9.516420 46 H 7.569267 4.027591 8.793541 2.139524 7.358252 47 H 10.825766 5.055063 13.115536 3.397024 10.980344 48 H 9.690170 5.882258 11.070997 3.398111 9.190110 26 27 28 29 30 26 C 0.000000 27 C 2.409099 0.000000 28 C 1.381120 2.782170 0.000000 29 C 2.783021 1.382010 2.421701 0.000000 30 C 2.404921 2.404225 1.399027 1.397790 0.000000 31 C 3.708776 3.708884 2.447019 2.446645 1.426662 32 H 6.798864 6.118561 8.060078 7.492993 8.367613 33 H 5.702982 5.019066 6.813255 6.250234 7.053682 34 H 6.926551 6.458576 8.164545 7.770580 8.541555 35 H 6.179643 4.576355 7.105221 5.758205 6.928624 36 H 7.654816 6.269450 8.695848 7.499150 8.631527 37 H 6.517783 5.458317 7.591114 6.699104 7.673681 38 H 6.893726 5.307666 7.760244 6.386162 7.542477 39 H 8.695015 6.927717 9.576843 7.998530 9.270929 40 H 11.122693 10.214016 12.353457 11.538698 12.548488 41 H 11.112884 9.389697 12.037604 10.459812 11.744381 42 H 9.188903 8.640162 10.351510 9.866323 10.664224 43 H 2.907872 4.307816 4.240861 5.305479 5.281165 44 H 9.823821 8.505691 10.603969 9.390475 10.408353 45 H 1.080617 3.394021 2.125302 3.863576 3.378796 46 H 3.383165 1.079580 3.861664 2.140780 3.386911 47 H 2.140083 3.862375 1.080216 3.399870 2.152193 48 H 3.863365 2.141610 3.400024 1.080356 2.150920 31 32 33 34 35 31 C 0.000000 32 H 9.764346 0.000000 33 H 8.372036 3.318381 0.000000 34 H 9.911610 2.560975 1.772591 0.000000 35 H 8.164077 3.051386 4.246943 4.686909 0.000000 36 H 9.900782 2.502220 4.720198 4.512586 1.770704 37 H 8.970997 2.478071 4.894992 4.821546 1.768283 38 H 8.715476 4.021789 2.545652 3.482478 3.454893 39 H 10.417533 4.279195 4.488082 4.651782 3.448900 40 H 13.901812 4.516201 6.118387 4.701483 6.455014 41 H 12.882455 5.766733 6.551552 6.203947 5.486426 42 H 11.965610 4.686178 3.629935 2.540423 6.708601 43 H 6.614034 5.154372 4.596546 5.166950 5.905182 44 H 11.434731 6.842625 4.767360 5.174759 7.103209 45 H 4.570236 6.834341 5.857877 6.893571 6.666155 46 H 4.584435 5.546701 4.582689 6.002487 3.685982 47 H 2.667846 8.937453 7.673669 8.976866 8.132870 48 H 2.667354 8.015655 6.770538 8.333630 5.953541 36 37 38 39 40 36 H 0.000000 37 H 1.767659 0.000000 38 H 3.935880 4.793009 0.000000 39 H 3.063069 4.609903 2.380196 0.000000 40 H 4.976348 6.180967 5.966094 4.938727 0.000000 41 H 4.437208 6.202162 4.704863 2.493171 4.286211 42 H 6.207152 6.989192 4.557074 5.337880 4.235181 43 H 6.830219 5.665496 6.566081 8.234609 9.341468 44 H 7.102535 8.264777 3.738145 4.568382 6.585733 45 H 7.990430 6.770820 7.381631 9.192272 11.158462 46 H 5.411292 4.801939 4.453740 5.926607 9.462146 47 H 9.691182 8.522385 8.767472 10.625098 13.251715 48 H 7.718968 7.074877 6.512457 7.983191 11.878860 41 42 43 44 45 41 H 0.000000 42 H 6.128290 0.000000 43 H 10.393020 7.469227 0.000000 44 H 5.467492 4.156414 9.292316 0.000000 45 H 11.550130 9.156894 2.243691 10.206275 0.000000 46 H 8.379769 8.124287 4.776822 7.801529 4.282161 47 H 13.082167 11.136853 4.688237 11.499393 2.448148 48 H 10.403664 10.326044 6.323739 9.445273 4.943899 46 47 48 46 H 0.000000 47 H 4.941879 0.000000 48 H 2.473488 4.291456 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900931 0.0620202 0.0603142 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3238997317 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2840847988 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.chk" B after Tr= -0.000004 0.000004 0.000020 Rot= 1.000000 0.000012 -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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 953. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3570 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 3314 2778. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000004965 -0.000011038 0.000004028 2 9 0.000000026 -0.000002286 -0.000000683 3 9 0.000006259 0.000000490 0.000002252 4 8 -0.000002444 -0.000000926 0.000007106 5 7 0.000011977 -0.000004050 -0.000000763 6 7 -0.000000513 -0.000002015 -0.000006265 7 7 0.000005077 -0.000002672 0.000004538 8 7 -0.000004521 0.000000414 0.000011497 9 7 0.000001766 0.000015257 -0.000002516 10 6 0.000001295 0.000008438 -0.000004766 11 6 0.000000970 -0.000005537 0.000001491 12 6 -0.000004981 0.000001418 -0.000003433 13 6 0.000000660 0.000000077 0.000003978 14 6 0.000001369 0.000001188 -0.000006077 15 6 -0.000002666 0.000004444 -0.000002348 16 6 -0.000005262 -0.000002659 -0.000001180 17 6 -0.000003159 0.000001883 -0.000003322 18 6 -0.000000564 -0.000007154 -0.000001548 19 6 0.000009165 -0.000001218 0.000004696 20 6 0.000001843 0.000002604 0.000001052 21 6 -0.000013722 0.000001927 -0.000002484 22 6 -0.000001215 0.000006741 -0.000003563 23 6 -0.000010225 -0.000000836 -0.000006722 24 6 0.000002251 0.000000751 0.000002173 25 6 -0.000003074 -0.000007770 0.000008022 26 6 -0.000001042 -0.000002058 0.000001769 27 6 0.000001238 0.000002370 -0.000005153 28 6 0.000004571 0.000002239 0.000002086 29 6 -0.000004040 0.000004756 -0.000003070 30 6 -0.000001744 0.000010831 -0.000002347 31 6 -0.000002536 -0.000016246 0.000005795 32 1 0.000001955 -0.000000863 -0.000005244 33 1 -0.000000851 -0.000001285 0.000001539 34 1 0.000002177 -0.000003556 0.000000699 35 1 0.000001361 0.000001695 -0.000002932 36 1 0.000001739 0.000002079 -0.000001954 37 1 0.000000543 0.000001487 -0.000003486 38 1 0.000000373 0.000000562 0.000004067 39 1 -0.000000671 0.000002473 0.000000671 40 1 -0.000001672 -0.000003039 -0.000001905 41 1 0.000000312 0.000002669 -0.000000637 42 1 0.000002744 -0.000004189 0.000003159 43 1 0.000000354 -0.000003933 -0.000001268 44 1 -0.000000439 -0.000000500 0.000006584 45 1 0.000000512 -0.000001095 -0.000003016 46 1 0.000000848 0.000002759 -0.000000104 47 1 -0.000000488 0.000000400 -0.000000721 48 1 -0.000000522 0.000004973 0.000000303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016246 RMS 0.000004408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016071 RMS 0.000002422 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.09D-08 DEPred=-1.42D-08 R= 7.69D-01 Trust test= 7.69D-01 RLast= 1.17D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00069 0.00228 0.00422 0.00600 0.00716 Eigenvalues --- 0.00988 0.01002 0.01288 0.01370 0.01588 Eigenvalues --- 0.01773 0.01852 0.01902 0.02108 0.02117 Eigenvalues --- 0.02180 0.02187 0.02204 0.02222 0.02225 Eigenvalues --- 0.02231 0.02239 0.02255 0.02259 0.02285 Eigenvalues --- 0.02293 0.02315 0.02320 0.02327 0.02332 Eigenvalues --- 0.02418 0.02439 0.02538 0.02542 0.03292 Eigenvalues --- 0.03956 0.04487 0.04940 0.05104 0.05220 Eigenvalues --- 0.05568 0.05680 0.05747 0.05872 0.06195 Eigenvalues --- 0.07223 0.07323 0.08247 0.09274 0.12763 Eigenvalues --- 0.15300 0.15594 0.15973 0.15993 0.16000 Eigenvalues --- 0.16000 0.16002 0.16002 0.16005 0.16009 Eigenvalues --- 0.16030 0.16060 0.16105 0.16577 0.17024 Eigenvalues --- 0.18138 0.18901 0.19719 0.21965 0.22328 Eigenvalues --- 0.22720 0.22990 0.23241 0.23350 0.24003 Eigenvalues --- 0.24240 0.24602 0.24687 0.24941 0.25003 Eigenvalues --- 0.25070 0.25381 0.25704 0.26044 0.27500 Eigenvalues --- 0.28097 0.28655 0.29265 0.29789 0.30839 Eigenvalues --- 0.32116 0.32742 0.33340 0.34531 0.34936 Eigenvalues --- 0.34973 0.35039 0.35235 0.35335 0.35897 Eigenvalues --- 0.35933 0.35941 0.36025 0.36032 0.36050 Eigenvalues --- 0.36151 0.36220 0.36355 0.36516 0.36592 Eigenvalues --- 0.37506 0.41114 0.41551 0.42168 0.42894 Eigenvalues --- 0.43497 0.45076 0.45924 0.46201 0.46966 Eigenvalues --- 0.47081 0.47369 0.47990 0.48112 0.48333 Eigenvalues --- 0.48842 0.49378 0.50176 0.51180 0.52853 Eigenvalues --- 0.53412 0.53900 0.55619 0.57435 0.61648 Eigenvalues --- 0.65163 0.65918 1.29107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-6.04230669D-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. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.10246 0.02421 -0.09829 -0.02838 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00023085 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29413 0.00001 -0.00002 0.00002 0.00000 3.29413 R2 3.23190 -0.00000 0.00001 -0.00000 0.00001 3.23190 R3 2.55474 -0.00000 -0.00000 0.00000 -0.00000 2.55474 R4 2.53281 -0.00001 0.00000 -0.00001 -0.00001 2.53280 R5 2.65793 -0.00001 0.00001 -0.00001 -0.00001 2.65792 R6 1.83610 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55155 -0.00001 0.00001 -0.00001 -0.00000 2.55155 R8 2.73101 -0.00001 -0.00000 -0.00001 -0.00002 2.73099 R9 2.52998 0.00001 -0.00000 0.00001 0.00001 2.52999 R10 2.44779 0.00000 0.00000 -0.00000 0.00000 2.44779 R11 2.59994 0.00000 -0.00001 0.00000 -0.00000 2.59994 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49664 -0.00001 -0.00000 -0.00001 -0.00001 2.49663 R14 2.55515 0.00000 -0.00001 0.00001 -0.00000 2.55515 R15 2.19129 0.00001 -0.00000 0.00000 0.00000 2.19130 R16 2.93561 0.00001 -0.00001 0.00002 0.00001 2.93562 R17 2.91672 -0.00001 0.00001 -0.00001 -0.00000 2.91671 R18 2.88451 0.00000 0.00001 0.00001 0.00001 2.88452 R19 2.88375 0.00000 0.00001 0.00000 0.00001 2.88376 R20 2.83492 -0.00000 0.00000 -0.00000 0.00000 2.83492 R21 2.06057 -0.00000 0.00000 -0.00001 -0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 -0.00000 -0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 0.00000 0.00001 -0.00000 0.00001 2.62686 R25 2.63089 0.00000 -0.00001 0.00001 -0.00000 2.63089 R26 2.05413 0.00000 -0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60851 -0.00000 -0.00000 -0.00001 -0.00001 2.60850 R30 2.62328 -0.00000 0.00001 -0.00000 0.00000 2.62328 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58626 -0.00000 0.00000 -0.00000 -0.00000 2.58626 R33 2.77127 0.00000 0.00001 0.00000 0.00001 2.77128 R34 2.61398 0.00000 0.00000 0.00001 0.00001 2.61399 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 0.00000 -0.00001 0.00000 -0.00000 2.61175 R37 2.04013 0.00000 -0.00000 0.00000 0.00000 2.04014 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 -0.00000 0.00000 -0.00000 2.03388 R40 2.64398 0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64323 0.00000 0.00000 0.00001 0.00001 2.64324 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 0.00000 -0.00000 0.00000 -0.00000 2.60994 R44 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R45 2.61162 -0.00000 -0.00000 -0.00000 -0.00000 2.61162 R46 2.04011 -0.00000 -0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 0.00000 0.00000 0.00000 0.00000 2.64378 R48 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64144 0.00000 -0.00000 0.00000 0.00000 2.64144 R50 2.04158 -0.00000 0.00000 -0.00000 0.00000 2.04158 R51 2.69600 -0.00000 0.00000 -0.00001 -0.00001 2.69599 A1 1.56034 -0.00000 0.00000 -0.00001 -0.00000 1.56034 A2 1.86439 -0.00000 -0.00000 -0.00000 -0.00001 1.86439 A3 2.09308 -0.00000 0.00000 -0.00001 -0.00001 2.09308 A4 1.91285 0.00000 0.00000 0.00000 0.00000 1.91286 A5 2.26837 0.00000 -0.00001 0.00000 -0.00001 2.26836 A6 1.95327 -0.00000 0.00000 -0.00000 -0.00000 1.95327 A7 1.79047 -0.00000 0.00000 -0.00001 -0.00001 1.79047 A8 1.79173 -0.00001 0.00001 -0.00001 -0.00000 1.79173 A9 1.87205 -0.00000 0.00000 -0.00000 0.00000 1.87205 A10 1.89700 -0.00000 -0.00000 -0.00001 -0.00001 1.89699 A11 1.92938 0.00000 -0.00000 0.00001 0.00001 1.92938 A12 1.92143 0.00000 -0.00000 0.00001 0.00001 1.92143 A13 1.91219 0.00000 0.00001 -0.00001 0.00000 1.91219 A14 1.93089 -0.00000 -0.00000 -0.00001 -0.00001 1.93088 A15 1.93906 0.00000 -0.00000 -0.00000 -0.00000 1.93906 A16 1.94827 0.00000 0.00001 -0.00000 0.00000 1.94828 A17 1.85395 -0.00000 0.00001 -0.00000 0.00001 1.85396 A18 1.92375 -0.00000 0.00001 -0.00001 -0.00001 1.92374 A19 1.91261 0.00000 -0.00001 0.00000 -0.00000 1.91260 A20 1.88392 0.00000 -0.00001 0.00002 0.00001 1.88392 A21 1.92837 -0.00001 0.00000 -0.00002 -0.00001 1.92836 A22 1.90163 0.00000 0.00000 0.00000 0.00001 1.90164 A23 1.88099 0.00000 -0.00000 0.00001 0.00001 1.88100 A24 1.89125 0.00000 -0.00000 0.00001 0.00001 1.89126 A25 1.95427 0.00000 -0.00001 -0.00000 -0.00001 1.95425 A26 1.90674 -0.00000 0.00001 -0.00001 -0.00000 1.90674 A27 2.13818 0.00000 0.00000 0.00000 0.00000 2.13819 A28 2.11118 0.00000 -0.00000 0.00000 -0.00000 2.11118 A29 2.03382 -0.00000 0.00000 -0.00000 -0.00000 2.03382 A30 1.91724 0.00000 -0.00001 0.00000 -0.00000 1.91724 A31 1.93000 -0.00000 -0.00000 -0.00000 -0.00000 1.93000 A32 1.92165 -0.00000 0.00000 -0.00001 -0.00001 1.92165 A33 1.90153 0.00000 -0.00000 0.00001 0.00001 1.90154 A34 1.89801 0.00000 0.00001 -0.00000 0.00000 1.89802 A35 1.89487 0.00000 0.00000 0.00000 0.00000 1.89487 A36 1.98688 0.00000 0.00000 -0.00000 -0.00000 1.98688 A37 2.11697 0.00001 -0.00001 0.00002 0.00001 2.11698 A38 2.17931 -0.00001 0.00001 -0.00002 -0.00001 2.17931 A39 2.07532 0.00000 0.00000 -0.00000 0.00000 2.07533 A40 2.04814 -0.00000 0.00000 0.00000 0.00000 2.04815 A41 2.15969 0.00000 -0.00001 0.00000 -0.00001 2.15968 A42 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A43 2.06007 -0.00000 -0.00000 -0.00000 -0.00001 2.06007 A44 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09383 A45 2.00006 0.00000 0.00000 0.00000 0.00000 2.00006 A46 2.07575 0.00000 0.00000 0.00001 0.00001 2.07577 A47 2.20737 -0.00000 -0.00000 -0.00001 -0.00002 2.20735 A48 2.04395 0.00000 0.00000 0.00001 0.00001 2.04396 A49 2.11340 0.00000 -0.00000 0.00001 0.00001 2.11341 A50 2.12583 -0.00000 -0.00000 -0.00002 -0.00002 2.12581 A51 2.06677 -0.00000 -0.00000 0.00000 -0.00000 2.06677 A52 2.12229 -0.00000 0.00000 -0.00000 -0.00000 2.12228 A53 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A54 1.92588 0.00000 -0.00001 0.00000 -0.00000 1.92588 A55 2.14141 -0.00000 0.00001 -0.00002 -0.00000 2.14141 A56 2.21587 0.00000 -0.00001 0.00001 0.00000 2.21587 A57 1.92421 0.00000 -0.00001 0.00001 -0.00000 1.92421 A58 2.10741 -0.00000 0.00001 -0.00001 0.00000 2.10742 A59 2.25156 -0.00000 -0.00000 -0.00000 -0.00000 2.25156 A60 2.06724 -0.00000 -0.00000 -0.00000 -0.00001 2.06724 A61 2.08308 0.00000 0.00000 0.00001 0.00001 2.08310 A62 2.13286 -0.00000 0.00000 -0.00001 -0.00001 2.13285 A63 2.12397 -0.00000 0.00000 -0.00001 -0.00001 2.12396 A64 2.08456 0.00000 0.00000 0.00000 0.00000 2.08457 A65 2.07465 0.00000 -0.00000 0.00000 0.00000 2.07465 A66 2.00362 0.00001 -0.00000 0.00001 0.00001 2.00362 A67 2.12318 -0.00000 -0.00000 -0.00001 -0.00001 2.12317 A68 2.15637 -0.00000 0.00001 -0.00000 0.00001 2.15638 A69 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10857 A70 2.09974 0.00000 0.00000 -0.00000 0.00000 2.09974 A71 2.07486 0.00000 -0.00000 0.00000 -0.00000 2.07486 A72 2.10908 -0.00000 -0.00000 0.00000 -0.00000 2.10908 A73 2.07370 0.00000 -0.00000 -0.00000 -0.00000 2.07370 A74 2.10040 0.00000 0.00000 0.00000 0.00000 2.10041 A75 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A76 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A77 2.09307 0.00000 -0.00000 0.00000 -0.00000 2.09307 A78 2.08985 -0.00000 0.00001 -0.00001 -0.00000 2.08985 A79 2.10071 0.00000 -0.00000 0.00000 0.00000 2.10072 A80 2.09262 0.00000 -0.00000 0.00000 -0.00000 2.09262 A81 2.09380 0.00000 -0.00000 0.00001 0.00000 2.09381 A82 2.09420 -0.00000 0.00001 -0.00001 -0.00000 2.09420 A83 2.09518 0.00000 -0.00000 0.00000 -0.00000 2.09518 A84 3.14181 0.00001 -0.00000 0.00008 0.00008 3.14189 A85 3.14226 -0.00002 0.00004 -0.00035 -0.00030 3.14196 D1 0.00560 0.00000 0.00001 0.00007 0.00008 0.00568 D2 -3.13066 0.00000 0.00001 0.00004 0.00005 -3.13061 D3 -0.00488 -0.00000 -0.00000 -0.00008 -0.00008 -0.00496 D4 3.13805 -0.00000 0.00002 -0.00001 0.00001 3.13806 D5 -2.89031 0.00000 0.00001 0.00001 0.00002 -2.89029 D6 -0.81335 0.00000 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1.07017 -0.00000 0.00004 0.00003 0.00007 1.07024 D62 -1.02380 0.00000 0.00004 0.00003 0.00007 -1.02373 D63 1.84466 0.00000 0.00002 -0.00007 -0.00005 1.84460 D64 -1.29099 -0.00000 0.00001 -0.00011 -0.00009 -1.29108 D65 -2.27484 0.00000 0.00002 -0.00008 -0.00006 -2.27490 D66 0.87270 -0.00000 0.00002 -0.00012 -0.00010 0.87261 D67 -0.18651 0.00000 0.00001 -0.00007 -0.00006 -0.18657 D68 2.96104 -0.00000 0.00001 -0.00011 -0.00010 2.96093 D69 0.00553 0.00000 -0.00001 0.00002 0.00001 0.00554 D70 3.13866 0.00000 -0.00001 0.00001 0.00000 3.13866 D71 -3.13567 0.00000 0.00000 0.00001 0.00001 -3.13565 D72 -0.00254 0.00000 -0.00000 0.00001 0.00001 -0.00253 D73 -3.14043 -0.00000 0.00001 -0.00001 -0.00000 -3.14043 D74 0.00762 0.00000 0.00001 -0.00001 -0.00000 0.00762 D75 0.00077 -0.00000 -0.00000 -0.00000 -0.00001 0.00077 D76 -3.13436 -0.00000 -0.00000 -0.00000 -0.00000 -3.13437 D77 3.13576 -0.00000 -0.00000 -0.00001 -0.00001 3.13575 D78 -0.00303 -0.00000 -0.00000 -0.00000 -0.00001 -0.00304 D79 0.00251 -0.00000 0.00000 -0.00000 -0.00000 0.00251 D80 -3.13628 0.00000 0.00000 -0.00000 0.00000 -3.13628 D81 0.00087 0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14061 0.00000 -0.00001 0.00001 0.00000 -3.14061 D83 3.13588 -0.00000 0.00000 -0.00001 -0.00000 3.13588 D84 -0.00560 0.00000 -0.00001 0.00001 0.00000 -0.00560 D85 0.00350 0.00000 -0.00000 0.00007 0.00007 0.00357 D86 -3.13958 0.00000 -0.00002 -0.00001 -0.00003 -3.13961 D87 -3.13982 0.00000 0.00002 0.00003 0.00005 -3.13977 D88 0.00029 -0.00000 -0.00000 -0.00005 -0.00005 0.00024 D89 -3.07187 -0.00000 -0.00029 -0.00003 -0.00031 -3.07218 D90 0.06942 -0.00000 -0.00028 -0.00002 -0.00030 0.06912 D91 0.07151 0.00000 -0.00031 0.00001 -0.00030 0.07122 D92 -3.07039 0.00000 -0.00030 0.00002 -0.00028 -3.07067 D93 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D94 -0.00070 -0.00000 0.00000 -0.00001 -0.00001 -0.00070 D95 -0.00252 -0.00000 0.00000 -0.00001 -0.00000 -0.00253 D96 3.13807 -0.00000 0.00000 -0.00001 -0.00001 3.13807 D97 3.13967 0.00000 -0.00001 0.00001 0.00000 3.13967 D98 -0.00092 0.00000 -0.00000 0.00001 0.00001 -0.00091 D99 -0.00203 -0.00000 0.00000 -0.00001 -0.00000 -0.00203 D100 3.14057 -0.00000 0.00001 -0.00000 0.00000 3.14057 D101 -3.13967 0.00000 -0.00001 0.00000 -0.00001 -3.13968 D102 0.00716 -0.00000 -0.00003 0.00000 -0.00003 0.00713 D103 0.00223 0.00000 -0.00002 -0.00000 -0.00002 0.00221 D104 -3.13413 -0.00000 -0.00004 -0.00001 -0.00004 -3.13417 D105 3.14051 -0.00000 0.00001 -0.00001 0.00000 3.14051 D106 0.00050 -0.00000 0.00000 -0.00000 0.00000 0.00050 D107 -0.00138 -0.00000 0.00001 0.00000 0.00001 -0.00137 D108 -3.14139 -0.00000 0.00001 0.00001 0.00002 -3.14138 D109 -0.00167 -0.00000 0.00001 -0.00000 0.00001 -0.00166 D110 -3.14043 0.00000 -0.00000 0.00000 -0.00000 -3.14043 D111 3.13476 -0.00000 0.00003 0.00000 0.00003 3.13479 D112 -0.00400 0.00000 0.00002 0.00001 0.00002 -0.00398 D113 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 D114 -3.14101 -0.00000 -0.00000 -0.00000 -0.00001 -3.14101 D115 3.13998 0.00000 -0.00000 0.00000 -0.00000 3.13998 D116 -0.00102 -0.00000 -0.00000 -0.00001 -0.00001 -0.00103 D117 0.00025 0.00000 0.00000 0.00001 0.00001 0.00026 D118 -3.13995 0.00000 -0.00000 0.00001 0.00001 -3.13994 D119 3.13902 0.00000 0.00001 0.00000 0.00002 3.13903 D120 -0.00118 0.00000 0.00001 0.00001 0.00002 -0.00116 D121 0.00058 -0.00000 -0.00000 -0.00001 -0.00001 0.00057 D122 3.14077 -0.00000 0.00000 -0.00002 -0.00001 3.14076 D123 3.14159 -0.00000 -0.00000 -0.00000 -0.00001 3.14158 D124 -0.00140 -0.00000 0.00000 -0.00001 -0.00001 -0.00141 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001535 0.000006 NO RMS Displacement 0.000231 0.000004 NO Predicted change in Energy=-5.768579D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747085 -1.563975 2.599246 2 9 0 -3.557589 -0.956555 1.729446 3 9 0 -6.923229 -0.957189 -1.513231 4 8 0 -0.782948 0.323991 -1.209926 5 7 0 -2.191348 1.985852 0.816234 6 7 0 1.565458 -1.040978 0.233130 7 7 0 -1.983768 2.729368 -0.291553 8 7 0 -3.807206 3.454451 0.812223 9 7 0 8.668209 0.759445 -1.745332 10 6 0 -1.504160 -0.181217 -0.113160 11 6 0 -0.862892 -1.542552 0.272568 12 6 0 -1.381521 0.814012 1.060188 13 6 0 -2.968689 -0.393900 -0.487180 14 6 0 -0.774730 -2.470308 -0.935830 15 6 0 0.493692 -1.360503 0.886629 16 6 0 -3.929639 -0.773738 0.442660 17 6 0 -3.407310 -0.212397 -1.795959 18 6 0 2.658662 -0.932301 1.061381 19 6 0 -5.260535 -0.969766 0.133346 20 6 0 -4.734013 -0.398555 -2.159627 21 6 0 -3.286961 2.421344 1.450581 22 6 0 2.399365 -1.179485 2.382252 23 6 0 -5.637097 -0.774455 -1.183269 24 6 0 3.956201 -0.572928 0.480126 25 6 0 -2.977840 3.597084 -0.246103 26 6 0 5.120839 -0.526437 1.254094 27 6 0 4.038290 -0.268060 -0.882518 28 6 0 6.333112 -0.183454 0.688190 29 6 0 5.245851 0.075539 -1.460169 30 6 0 6.401967 0.119999 -0.675796 31 6 0 7.652156 0.472902 -1.265578 32 1 0 -1.515947 -1.984419 1.025728 33 1 0 -0.339313 1.116075 1.146085 34 1 0 -1.705898 0.376702 1.999221 35 1 0 -0.102170 -2.047294 -1.677643 36 1 0 -1.756584 -2.606924 -1.385865 37 1 0 -0.393766 -3.443891 -0.632982 38 1 0 -1.027801 1.259888 -1.300420 39 1 0 -2.679703 0.076140 -2.539539 40 1 0 -5.971667 -1.260117 0.890965 41 1 0 -5.066948 -0.256874 -3.176781 42 1 0 -3.654125 1.967615 2.355840 43 1 0 3.074092 -1.158427 3.220516 44 1 0 -3.100044 4.356491 -1.000054 45 1 0 5.085306 -0.764269 2.307614 46 1 0 3.139070 -0.304011 -1.478841 47 1 0 7.227404 -0.151188 1.293226 48 1 0 5.300281 0.310086 -2.513352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433478 0.000000 3 F 8.724356 4.673595 0.000000 4 O 4.518320 4.240087 6.279846 0.000000 5 N 4.941134 3.370212 6.039751 2.975012 0.000000 6 N 2.557687 5.337761 8.666868 3.075803 4.859558 7 N 5.852100 4.488583 6.283429 2.840989 1.350221 8 N 7.008540 4.512270 5.880468 4.799479 2.183528 9 N 9.328335 12.825321 15.687372 9.476321 11.224780 10 C 3.786459 2.865818 5.650543 1.406513 2.456052 11 C 2.829472 3.118858 6.345031 2.384987 3.809200 12 C 3.543232 2.884109 6.361616 2.398297 1.445179 13 C 4.970119 2.361527 4.124132 2.411471 2.822475 14 C 3.954001 4.139981 6.358220 2.807722 4.993386 15 C 1.743177 4.157691 7.805941 2.977058 4.290978 16 C 5.210287 1.351910 3.580607 3.719908 3.282765 17 C 6.197063 3.606222 3.605043 2.741974 3.624143 18 C 2.533409 6.252093 9.921788 4.310660 5.665538 19 C 6.521138 2.334038 2.340070 4.850461 4.315313 20 C 7.351701 4.101247 2.350014 4.127338 4.583262 21 C 5.785822 3.400177 5.781099 4.212751 1.338812 22 C 1.710248 5.996762 10.106185 5.029047 5.791928 23 C 7.462476 3.583493 1.340300 4.976952 4.846699 24 C 3.971305 7.626598 11.067209 5.110800 6.667285 25 C 6.971916 4.997452 6.157362 4.057049 2.084034 26 C 4.692082 8.702072 12.365404 6.453629 7.744121 27 C 4.963275 8.061870 11.001254 4.868476 6.839172 28 C 6.063140 9.975363 13.460145 7.382321 8.797085 29 C 6.277400 9.420160 12.212938 6.039104 8.008948 30 C 6.748285 10.302276 13.394868 7.207629 8.919228 31 C 8.171030 11.690675 14.647469 8.436602 10.174356 32 H 2.788197 2.391657 6.061371 3.296088 4.032754 33 H 3.236450 3.872131 7.397184 2.524876 2.072522 34 H 3.184868 2.297631 6.429395 3.339647 2.055355 35 H 4.387096 4.973719 6.909574 2.511018 5.181733 36 H 4.820499 3.958851 5.425134 3.093409 5.111933 37 H 3.909337 4.666657 7.042189 3.831614 5.900309 38 H 5.131453 4.526867 6.302126 0.971620 2.522120 39 H 6.390616 4.478993 4.486490 2.329587 3.891877 40 H 6.939177 2.573514 2.603343 5.817726 4.983243 41 H 8.299035 5.180616 2.589135 4.749586 5.407685 42 H 5.648189 2.992066 5.849036 4.864139 2.123779 43 H 2.442418 6.800238 11.063241 6.058312 6.587255 44 H 7.925105 5.990657 6.566224 4.655538 3.121627 45 H 4.420943 8.664345 12.603213 6.927756 7.920674 46 H 4.892841 7.454137 10.083536 3.981072 6.238927 47 H 6.759895 10.823815 14.448746 8.405790 9.669920 48 H 7.098052 9.902907 12.329656 6.221317 8.367726 6 7 8 9 10 6 N 0.000000 7 N 5.204595 0.000000 8 N 7.029207 2.251442 0.000000 9 N 7.589790 10.929715 13.016917 0.000000 10 C 3.206503 2.955225 4.402095 10.345333 0.000000 11 C 2.479922 4.452404 5.824968 10.010644 1.553462 12 C 3.579064 2.420433 3.594072 10.434126 1.543459 13 C 4.636383 3.280723 4.147453 11.761401 1.526424 14 C 2.980928 5.377127 6.881451 10.012777 2.539447 15 C 1.295314 4.924731 6.456551 8.845571 2.526204 16 C 5.505580 4.073971 4.246075 12.878033 2.557922 17 C 5.434351 3.597735 4.517555 12.114669 2.540623 18 C 1.375829 6.065510 7.817488 6.845020 4.390075 19 C 6.827093 4.959974 4.706033 14.160844 3.846157 20 C 6.769145 4.564806 4.953436 13.458535 3.829780 21 C 6.084064 2.197322 1.321161 12.486067 3.520936 22 C 2.309397 6.452924 7.903157 7.752084 4.739318 23 C 7.345339 5.139917 5.021368 14.398282 4.310247 24 C 2.448618 6.839874 8.752174 5.378746 5.506447 25 C 6.510210 1.320294 1.352126 12.080163 4.057704 26 C 3.734683 7.966476 9.785331 4.820154 6.773417 27 C 2.820810 6.752702 8.847657 4.820411 5.596267 28 C 4.865486 8.866506 10.773847 3.501966 7.878135 29 C 4.202281 7.789472 9.926664 3.501653 6.887889 30 C 5.056267 8.790734 10.842508 2.586243 7.931843 31 C 6.448709 9.944415 12.021807 1.159584 9.251706 32 H 3.318636 4.916694 5.905655 10.905255 2.132778 33 H 3.019026 2.715465 4.195920 9.466939 2.150705 34 H 3.978776 3.295436 3.911138 11.035863 2.194111 35 H 2.728499 5.317721 7.084908 9.208795 2.809880 36 H 4.013638 5.452077 6.765864 10.960746 2.750918 37 H 3.219114 6.383871 7.831176 10.051107 3.485432 38 H 3.790877 2.022636 4.123646 9.719105 1.926989 39 H 5.192017 3.546461 4.890660 11.396173 2.708404 40 H 7.568951 5.763478 5.188280 15.011817 4.704350 41 H 7.498741 5.171864 5.592230 13.846894 4.699463 42 H 6.387611 3.221654 2.148691 13.042976 3.916094 43 H 3.348768 7.282275 8.627328 7.722177 5.747063 44 H 7.240188 2.096562 2.144318 12.328258 4.891239 45 H 4.095044 8.302588 9.955429 5.620077 7.044229 46 H 2.439308 6.070792 8.223489 5.636783 4.841462 47 H 5.828651 9.780328 11.618718 3.483964 8.844153 48 H 4.828813 7.990412 10.192781 3.483492 7.232062 11 12 13 14 15 11 C 0.000000 12 C 2.538251 0.000000 13 C 2.516148 2.524381 0.000000 14 C 1.526018 3.890892 3.053885 0.000000 15 C 1.500178 2.876641 3.848345 2.482321 0.000000 16 C 3.166219 3.065158 1.390073 3.838233 4.484112 17 C 3.538670 3.648960 1.392205 3.573298 4.871575 18 C 3.660051 4.401442 5.861314 4.259402 2.213818 19 C 4.436973 4.368941 2.443201 4.849454 5.816463 20 C 4.712736 4.803824 2.431763 4.633115 6.126493 21 C 4.793360 2.523217 3.432464 5.994541 5.377151 22 C 3.901911 4.474035 6.137328 4.769778 2.429248 23 C 5.049997 5.066187 2.783839 5.155555 6.497269 24 C 4.920051 5.545390 6.994414 5.290245 3.574141 25 C 5.581925 3.464119 3.998269 6.491738 6.157296 26 C 6.148245 6.641919 8.275873 6.582715 4.716056 27 C 5.194241 5.858271 7.019251 5.293194 4.109439 28 C 7.335009 7.787740 9.378128 7.641241 5.960172 29 C 6.552659 7.128787 8.285274 6.557719 5.491147 30 C 7.512765 8.004872 9.386632 7.634284 6.288145 31 C 8.884480 9.334498 10.684549 8.932168 7.696556 32 H 1.090402 2.801869 2.632318 2.152487 2.108855 33 H 2.847010 1.088493 3.444009 4.169664 2.625767 34 H 2.715792 1.085470 2.893208 4.193693 3.015616 35 H 2.153320 4.161674 3.516795 1.086998 2.720703 36 H 2.163787 4.222162 2.678490 1.088683 3.432424 37 H 2.157589 4.687454 3.994238 1.088446 2.727142 38 H 3.217942 2.428248 2.676457 3.756505 3.736920 39 H 3.718725 3.897148 2.125237 3.561629 4.886001 40 H 5.153811 5.039850 3.415771 5.640026 6.466140 41 H 5.587939 5.716736 3.414004 5.323935 6.974956 42 H 4.944925 2.859064 3.758901 6.230663 5.517186 43 H 4.933335 5.330106 7.130688 5.814609 3.485159 44 H 6.436080 4.443768 4.779802 7.212239 7.011315 45 H 6.334682 6.772510 8.533164 6.911622 4.843306 46 H 4.540608 5.303997 6.188392 4.506167 3.702655 47 H 8.272274 8.665997 10.353216 8.624452 6.853513 48 H 7.012725 7.594116 8.542648 6.864760 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366294 0.000000 18 C 6.619189 6.743788 0.000000 19 C 1.380357 2.780336 7.973477 0.000000 20 C 2.749487 1.388182 8.081548 2.420999 0.000000 21 C 3.411376 4.182236 6.837313 4.138808 4.804101 22 C 6.631964 7.218739 1.368589 7.985965 8.492562 23 C 2.357766 2.379757 8.595521 1.383265 1.382076 24 C 7.888485 7.715688 1.466497 9.231790 9.083970 25 C 4.525969 4.135051 7.348129 5.119649 4.765591 26 C 9.090145 9.062603 2.502834 10.451102 10.430146 27 C 8.093188 7.501629 2.474537 9.380432 8.865739 28 C 10.282645 10.052247 3.768505 11.633520 11.429680 29 C 9.409126 8.664460 3.750667 10.677832 10.015573 30 C 10.430330 9.878622 4.258809 11.741220 11.246364 31 C 11.773282 11.093364 5.685448 13.068124 12.448933 32 H 2.762540 3.831349 4.305297 3.980930 4.797645 33 H 4.117844 4.453433 3.631924 5.440110 5.703965 34 H 2.948121 4.200623 4.652141 4.234372 5.202549 35 H 4.557099 3.782169 4.045696 5.572206 4.940103 36 H 3.380273 2.937147 5.318625 4.155233 3.786910 37 H 4.559510 4.569083 4.300729 5.513075 5.517469 38 H 3.949003 2.841698 4.896305 4.994305 4.150263 39 H 3.343374 1.079619 6.517800 3.859914 2.142396 40 H 2.146490 3.859171 8.638233 1.078887 3.402967 41 H 3.828965 2.159408 8.837605 3.391553 1.079593 42 H 3.354278 4.695829 7.066571 4.018487 5.210985 43 H 7.544317 8.250368 2.210335 8.890007 9.512616 44 H 5.393413 4.647861 8.086008 5.858442 5.159935 45 H 9.205834 9.448196 2.733118 10.573840 10.793934 46 H 7.340263 6.554697 2.660502 8.578797 7.903028 47 H 11.206723 11.074473 4.640829 12.568373 12.452264 48 H 9.752133 8.752701 4.615235 10.962384 10.065503 21 22 23 24 25 21 C 0.000000 22 C 6.794725 0.000000 23 C 4.761663 8.801234 0.000000 24 C 7.897521 2.531745 9.738524 0.000000 25 C 2.087260 7.657559 5.201950 8.123874 0.000000 26 C 8.911741 3.017554 11.033378 1.399132 9.211005 27 C 8.144663 3.765036 9.693296 1.398743 8.035573 28 C 9.995600 4.397305 12.130027 2.417579 10.092532 29 C 9.315801 4.943861 10.919603 2.418357 9.027975 30 C 10.182976 5.202032 12.082906 2.792503 10.012768 31 C 11.438453 6.605214 13.347918 4.219162 11.126394 32 H 4.767362 4.221107 4.829861 5.677533 5.908287 33 H 3.238066 3.781279 6.088227 4.663440 3.880131 34 H 2.642220 4.406997 5.187266 5.938755 4.126763 35 H 6.316439 4.847012 5.700872 4.827017 6.494443 36 H 5.972517 5.788627 4.296204 6.344680 6.424970 37 H 6.863876 4.692628 5.909418 5.329507 7.510156 38 H 3.744434 5.590893 5.039631 5.600877 3.221292 39 H 4.667955 7.183144 3.362909 7.319486 4.212574 40 H 4.590639 8.503212 2.156445 9.960099 5.817931 41 H 5.635040 9.354138 2.137065 9.741153 5.273162 42 H 1.077114 6.822733 4.896572 8.239522 3.143666 43 H 7.510688 1.076284 9.768601 2.937799 8.441458 44 H 3.128154 8.504736 5.726850 8.733882 1.077068 45 H 8.998749 2.718870 11.276360 2.156665 9.516154 46 H 7.569871 4.027612 8.793736 2.139525 7.358993 47 H 10.825643 5.055030 13.115520 3.397024 10.980259 48 H 9.690763 5.882268 11.071205 3.398113 9.190868 26 27 28 29 30 26 C 0.000000 27 C 2.409105 0.000000 28 C 1.381120 2.782174 0.000000 29 C 2.783025 1.382008 2.421706 0.000000 30 C 2.404921 2.404224 1.399029 1.397791 0.000000 31 C 3.708772 3.708880 2.447016 2.446643 1.426659 32 H 6.798881 6.118565 8.060095 7.492998 8.367623 33 H 5.702874 5.019409 6.813201 6.250547 7.053813 34 H 6.926414 6.458779 8.164451 7.770772 8.541609 35 H 6.179637 4.576167 7.105204 5.758042 6.928539 36 H 7.654852 6.269306 8.695866 7.499015 8.631469 37 H 6.517934 5.458140 7.591234 6.698948 7.673664 38 H 6.893640 5.307969 7.760209 6.386463 7.542609 39 H 8.695010 6.927887 9.576871 7.998715 9.271040 40 H 11.122672 10.214140 12.353457 11.538827 12.548556 41 H 11.112890 9.389841 12.037639 10.459975 11.744486 42 H 9.188805 8.640512 10.351477 9.866684 10.664403 43 H 2.907817 4.307821 4.240809 5.305471 5.281134 44 H 9.823802 8.506238 10.604042 9.391072 10.408709 45 H 1.080616 3.394026 2.125300 3.863578 3.378796 46 H 3.383166 1.079578 3.861666 2.140778 3.386910 47 H 2.140084 3.862379 1.080216 3.399873 2.152194 48 H 3.863369 2.141610 3.400029 1.080356 2.150920 31 32 33 34 35 31 C 0.000000 32 H 9.764354 0.000000 33 H 8.372178 3.318435 0.000000 34 H 9.911677 2.560988 1.772588 0.000000 35 H 8.163991 3.051382 4.246949 4.686899 0.000000 36 H 9.900716 2.502239 4.720185 4.512582 1.770707 37 H 8.970970 2.478038 4.895032 4.821526 1.768284 38 H 8.715630 4.021787 2.545600 3.482450 3.454930 39 H 10.417663 4.279178 4.488063 4.651771 3.448987 40 H 13.901891 4.516217 6.118397 4.701509 6.455106 41 H 12.882580 5.766724 6.551541 6.203956 5.486532 42 H 11.965819 4.686104 3.629960 2.540427 6.708567 43 H 6.613996 5.154398 4.596516 5.166865 5.905141 44 H 11.435146 6.842536 4.767373 5.174748 7.103157 45 H 4.570231 6.834364 5.857588 6.893285 6.666208 46 H 4.584432 5.546695 4.583234 6.002833 3.685675 47 H 2.667842 8.937476 7.673514 8.976691 8.132892 48 H 2.667352 8.015659 6.770976 8.333924 5.953329 36 37 38 39 40 36 H 0.000000 37 H 1.767659 0.000000 38 H 3.935817 4.793017 0.000000 39 H 3.062997 4.609891 2.380222 0.000000 40 H 4.976422 6.180960 5.966104 4.938722 0.000000 41 H 4.437187 6.202147 4.704892 2.493174 4.286207 42 H 6.207047 6.989092 4.557049 5.337782 4.234986 43 H 6.830251 5.665583 6.566021 8.234595 9.341462 44 H 7.102315 8.264663 3.738096 4.568162 6.585473 45 H 7.990533 6.771093 7.381408 9.192200 11.158378 46 H 5.411052 4.801589 4.454260 5.926864 9.462328 47 H 9.691244 8.522582 8.767356 10.625090 13.251679 48 H 7.718776 7.074624 6.512906 7.983455 11.879045 41 42 43 44 45 41 H 0.000000 42 H 6.128157 0.000000 43 H 10.393014 7.469184 0.000000 44 H 5.467174 4.156412 9.292335 0.000000 45 H 11.550078 9.156592 2.243598 10.206018 0.000000 46 H 8.379974 8.124812 4.776841 7.802311 4.282162 47 H 13.082172 11.136703 4.688174 11.499325 2.448149 48 H 10.403894 10.326559 6.323740 9.446106 4.943902 46 47 48 46 H 0.000000 47 H 4.941880 0.000000 48 H 2.473491 4.291458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901057 0.0620188 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3265942586 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2867790484 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.chk" B after Tr= -0.000003 -0.000009 0.000009 Rot= 1.000000 -0.000005 -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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3570 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2410. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3633 238. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 6 cycles NFock= 6 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 0.000004337 -0.000003675 0.000004431 2 9 0.000000860 -0.000002840 -0.000000056 3 9 0.000002415 0.000000157 0.000000164 4 8 -0.000001715 -0.000001748 0.000004576 5 7 0.000006403 -0.000003171 0.000002514 6 7 -0.000001558 0.000000972 -0.000005969 7 7 -0.000000112 -0.000002475 0.000006663 8 7 -0.000006251 0.000000746 0.000008139 9 7 0.000003528 0.000003519 -0.000001199 10 6 0.000000220 0.000005714 -0.000002156 11 6 0.000001636 -0.000005806 -0.000001457 12 6 -0.000002431 -0.000002543 -0.000001365 13 6 0.000001629 -0.000000975 0.000004530 14 6 0.000000812 0.000003086 -0.000003063 15 6 -0.000001435 -0.000000975 -0.000004486 16 6 -0.000000746 -0.000001683 -0.000003969 17 6 -0.000002490 0.000001555 -0.000002556 18 6 0.000002939 -0.000002412 -0.000000949 19 6 0.000002581 -0.000001760 0.000000979 20 6 0.000002292 0.000002666 -0.000000235 21 6 -0.000006131 0.000001329 -0.000001787 22 6 -0.000002373 -0.000000495 -0.000004577 23 6 -0.000004377 -0.000000740 -0.000000162 24 6 -0.000001569 0.000001485 -0.000000281 25 6 0.000000448 -0.000003406 0.000005891 26 6 -0.000001250 -0.000001412 0.000001325 27 6 0.000000889 0.000002169 0.000001020 28 6 0.000004177 0.000001587 -0.000001042 29 6 -0.000001920 0.000003796 -0.000004385 30 6 0.000000513 0.000000736 0.000001457 31 6 -0.000005956 0.000006634 0.000002594 32 1 0.000000905 -0.000000417 -0.000003851 33 1 -0.000000581 -0.000001661 0.000001256 34 1 0.000001516 -0.000002484 0.000002189 35 1 0.000001217 0.000001643 -0.000003514 36 1 0.000001415 0.000001709 -0.000002519 37 1 0.000000983 0.000000777 -0.000004053 38 1 -0.000000040 0.000000830 0.000002773 39 1 -0.000000696 0.000002705 0.000000113 40 1 -0.000000420 -0.000002935 -0.000001466 41 1 0.000000425 0.000002677 -0.000000203 42 1 0.000001970 -0.000004732 0.000002576 43 1 -0.000000210 -0.000004473 -0.000001055 44 1 -0.000001525 0.000000169 0.000006872 45 1 0.000000807 -0.000001270 -0.000002580 46 1 -0.000000061 0.000002861 -0.000001153 47 1 -0.000000550 0.000000028 -0.000000638 48 1 -0.000000519 0.000004541 0.000000669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008139 RMS 0.000002839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005625 RMS 0.000001285 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= -5.41D-09 DEPred=-5.77D-09 R= 9.38D-01 Trust test= 9.38D-01 RLast= 8.32D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00070 0.00247 0.00410 0.00612 0.00714 Eigenvalues --- 0.00881 0.00995 0.01330 0.01369 0.01587 Eigenvalues --- 0.01775 0.01856 0.01902 0.02109 0.02118 Eigenvalues --- 0.02180 0.02187 0.02194 0.02219 0.02225 Eigenvalues --- 0.02230 0.02239 0.02256 0.02259 0.02285 Eigenvalues --- 0.02293 0.02315 0.02320 0.02321 0.02332 Eigenvalues --- 0.02412 0.02449 0.02538 0.02545 0.03293 Eigenvalues --- 0.03969 0.04745 0.04929 0.05160 0.05571 Eigenvalues --- 0.05671 0.05746 0.05874 0.06093 0.06334 Eigenvalues --- 0.07287 0.07853 0.08268 0.09337 0.12795 Eigenvalues --- 0.15368 0.15698 0.15922 0.15975 0.15994 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16009 Eigenvalues --- 0.16019 0.16038 0.16088 0.16585 0.17016 Eigenvalues --- 0.18086 0.18947 0.19774 0.22040 0.22362 Eigenvalues --- 0.22746 0.23043 0.23147 0.23450 0.23987 Eigenvalues --- 0.24175 0.24487 0.24636 0.24961 0.25015 Eigenvalues --- 0.25066 0.25349 0.25704 0.26212 0.27433 Eigenvalues --- 0.28062 0.28581 0.29290 0.29740 0.31119 Eigenvalues --- 0.31872 0.32753 0.33789 0.34520 0.34936 Eigenvalues --- 0.34976 0.35015 0.35270 0.35343 0.35876 Eigenvalues --- 0.35934 0.35950 0.35996 0.36027 0.36061 Eigenvalues --- 0.36150 0.36336 0.36382 0.36524 0.36574 Eigenvalues --- 0.37892 0.41308 0.41457 0.42190 0.42910 Eigenvalues --- 0.43492 0.45109 0.46031 0.46134 0.46976 Eigenvalues --- 0.47217 0.47303 0.47897 0.48054 0.48279 Eigenvalues --- 0.48633 0.49397 0.50320 0.51203 0.52948 Eigenvalues --- 0.53393 0.53885 0.55588 0.57389 0.61413 Eigenvalues --- 0.64555 0.65886 1.28806 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.26905751D-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: 1.08675 -0.08675 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008147 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29413 0.00000 0.00000 0.00002 0.00002 3.29414 R2 3.23190 -0.00000 0.00000 -0.00001 -0.00000 3.23190 R3 2.55474 0.00000 -0.00000 0.00000 0.00000 2.55474 R4 2.53280 -0.00000 -0.00000 -0.00001 -0.00001 2.53279 R5 2.65792 -0.00001 -0.00000 -0.00001 -0.00001 2.65791 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55155 -0.00000 -0.00000 -0.00001 -0.00001 2.55154 R8 2.73099 -0.00000 -0.00000 -0.00001 -0.00001 2.73099 R9 2.52999 0.00000 0.00000 0.00001 0.00001 2.53000 R10 2.44779 0.00000 0.00000 -0.00000 0.00000 2.44779 R11 2.59994 0.00000 -0.00000 0.00000 0.00000 2.59994 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49500 R13 2.49663 -0.00000 -0.00000 -0.00000 -0.00000 2.49663 R14 2.55515 0.00000 -0.00000 0.00000 0.00000 2.55515 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93562 0.00000 0.00000 0.00001 0.00001 2.93563 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 0.00000 2.88452 R19 2.88376 -0.00000 0.00000 0.00000 0.00000 2.88376 R20 2.83492 -0.00000 0.00000 -0.00001 -0.00001 2.83492 R21 2.06056 -0.00000 -0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 -0.00000 -0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 0.00000 -0.00000 0.00000 -0.00000 2.05124 R24 2.62686 -0.00000 0.00000 -0.00000 -0.00000 2.62686 R25 2.63089 0.00000 -0.00000 0.00001 0.00001 2.63089 R26 2.05413 0.00000 -0.00000 0.00000 0.00000 2.05413 R27 2.05731 -0.00000 -0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 0.00000 -0.00000 -0.00000 -0.00000 2.05686 R29 2.60850 -0.00000 -0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 -0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 -0.00000 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2.64145 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 -0.00000 -0.00000 -0.00000 -0.00000 2.69599 A1 1.56034 -0.00000 -0.00000 -0.00001 -0.00001 1.56033 A2 1.86439 -0.00000 -0.00000 -0.00000 -0.00000 1.86439 A3 2.09308 -0.00000 -0.00000 -0.00000 -0.00000 2.09307 A4 1.91286 -0.00000 0.00000 -0.00001 -0.00001 1.91285 A5 2.26836 0.00000 -0.00000 0.00001 0.00001 2.26836 A6 1.95327 -0.00000 -0.00000 -0.00001 -0.00001 1.95327 A7 1.79047 -0.00000 -0.00000 0.00000 0.00000 1.79047 A8 1.79173 -0.00001 -0.00000 -0.00001 -0.00001 1.79172 A9 1.87205 -0.00000 0.00000 -0.00001 -0.00001 1.87204 A10 1.89699 -0.00000 -0.00000 0.00000 -0.00000 1.89699 A11 1.92938 0.00000 0.00000 0.00000 0.00000 1.92939 A12 1.92143 0.00000 0.00000 0.00001 0.00001 1.92144 A13 1.91219 -0.00000 0.00000 -0.00000 -0.00000 1.91219 A14 1.93088 -0.00000 -0.00000 -0.00000 -0.00000 1.93088 A15 1.93906 0.00000 -0.00000 0.00000 0.00000 1.93906 A16 1.94828 -0.00000 0.00000 -0.00001 -0.00001 1.94827 A17 1.85396 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0.00000 0.00001 -0.00380 D25 3.13253 -0.00000 -0.00000 -0.00000 -0.00000 3.13253 D26 0.01701 0.00000 0.00000 0.00000 0.00001 0.01702 D27 -3.13144 -0.00000 -0.00000 -0.00000 -0.00001 -3.13145 D28 -0.00809 -0.00000 -0.00000 -0.00001 -0.00001 -0.00810 D29 3.13887 -0.00000 -0.00000 0.00000 0.00000 3.13887 D30 -0.92592 0.00000 0.00000 -0.00000 0.00000 -0.92592 D31 1.22911 -0.00000 0.00000 -0.00002 -0.00002 1.22909 D32 -3.00474 -0.00000 0.00000 -0.00001 -0.00001 -3.00476 D33 -2.98706 0.00000 0.00000 -0.00000 0.00000 -2.98706 D34 -0.83203 -0.00000 0.00000 -0.00003 -0.00002 -0.83206 D35 1.21729 -0.00000 0.00000 -0.00001 -0.00001 1.21728 D36 1.16895 0.00000 0.00000 -0.00000 -0.00000 1.16895 D37 -2.95921 -0.00000 0.00000 -0.00003 -0.00003 -2.95923 D38 -0.90988 0.00000 0.00000 -0.00002 -0.00001 -0.90989 D39 1.28789 0.00000 0.00000 0.00001 0.00001 1.28790 D40 -0.79428 0.00000 0.00000 0.00002 0.00002 -0.79427 D41 -2.89846 0.00000 0.00000 0.00002 0.00002 -2.89844 D42 -2.94959 -0.00000 0.00000 0.00000 0.00001 -2.94959 D43 1.25142 -0.00000 0.00000 0.00001 0.00002 1.25143 D44 -0.85275 -0.00000 0.00000 0.00001 0.00002 -0.85274 D45 -0.83355 -0.00000 0.00000 0.00000 0.00001 -0.83354 D46 -2.91573 0.00000 0.00000 0.00001 0.00002 -2.91571 D47 1.26328 -0.00000 0.00000 0.00002 0.00002 1.26330 D48 -3.04021 -0.00000 0.00000 -0.00001 -0.00001 -3.04022 D49 0.10096 -0.00000 0.00000 -0.00001 -0.00001 0.10096 D50 1.18351 0.00000 0.00000 -0.00000 -0.00000 1.18351 D51 -1.95850 0.00000 -0.00000 0.00000 0.00000 -1.95849 D52 -0.93799 -0.00000 -0.00000 -0.00001 -0.00001 -0.93800 D53 2.20319 -0.00000 -0.00000 -0.00001 -0.00001 2.20318 D54 1.12634 -0.00000 0.00001 0.00002 0.00002 1.12637 D55 -0.97308 -0.00000 0.00001 0.00001 0.00002 -0.97307 D56 -3.06706 -0.00000 0.00001 0.00002 0.00002 -3.06704 D57 -1.04266 0.00000 0.00001 0.00004 0.00005 -1.04262 D58 3.14110 0.00000 0.00001 0.00003 0.00004 3.14114 D59 1.04712 0.00000 0.00001 0.00004 0.00004 1.04717 D60 -3.11352 -0.00000 0.00001 0.00002 0.00003 -3.11349 D61 1.07024 -0.00000 0.00001 0.00002 0.00002 1.07026 D62 -1.02373 -0.00000 0.00001 0.00002 0.00003 -1.02371 D63 1.84460 0.00000 -0.00000 -0.00004 -0.00005 1.84456 D64 -1.29108 -0.00000 -0.00001 -0.00005 -0.00006 -1.29113 D65 -2.27490 -0.00000 -0.00001 -0.00006 -0.00006 -2.27496 D66 0.87261 -0.00000 -0.00001 -0.00006 -0.00007 0.87253 D67 -0.18657 0.00000 -0.00001 -0.00004 -0.00005 -0.18662 D68 2.96093 -0.00000 -0.00001 -0.00005 -0.00006 2.96087 D69 0.00554 0.00000 0.00000 0.00001 0.00001 0.00555 D70 3.13866 0.00000 0.00000 0.00001 0.00001 3.13867 D71 -3.13565 0.00000 0.00000 0.00001 0.00001 -3.13564 D72 -0.00253 0.00000 0.00000 0.00000 0.00001 -0.00253 D73 -3.14043 -0.00000 -0.00000 -0.00001 -0.00001 -3.14044 D74 0.00762 -0.00000 -0.00000 -0.00001 -0.00001 0.00761 D75 0.00077 -0.00000 -0.00000 -0.00000 -0.00001 0.00076 D76 -3.13437 -0.00000 -0.00000 -0.00001 -0.00001 -3.13437 D77 3.13575 -0.00000 -0.00000 -0.00001 -0.00001 3.13575 D78 -0.00304 -0.00000 -0.00000 -0.00001 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-0.00001 3.13806 D97 3.13967 0.00000 0.00000 0.00000 0.00000 3.13968 D98 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D99 -0.00203 -0.00000 -0.00000 -0.00000 -0.00000 -0.00203 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13968 -0.00000 -0.00000 -0.00000 -0.00000 -3.13968 D102 0.00713 -0.00000 -0.00000 -0.00000 -0.00000 0.00713 D103 0.00221 0.00000 -0.00000 0.00001 0.00001 0.00221 D104 -3.13417 0.00000 -0.00000 0.00001 0.00001 -3.13416 D105 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D106 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D107 -0.00137 -0.00000 0.00000 -0.00001 -0.00001 -0.00138 D108 -3.14138 -0.00000 0.00000 -0.00001 -0.00001 -3.14138 D109 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 D110 -3.14043 0.00000 -0.00000 0.00000 0.00000 -3.14043 D111 3.13479 -0.00000 0.00000 -0.00001 -0.00000 3.13479 D112 -0.00398 0.00000 0.00000 -0.00000 0.00000 -0.00398 D113 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D114 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D115 3.13998 0.00000 -0.00000 0.00000 0.00000 3.13999 D116 -0.00103 0.00000 -0.00000 0.00000 0.00000 -0.00103 D117 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D118 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13903 -0.00000 0.00000 -0.00001 -0.00001 3.13903 D120 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D121 0.00057 0.00000 -0.00000 0.00000 0.00000 0.00057 D122 3.14076 0.00000 -0.00000 -0.00000 -0.00000 3.14076 D123 3.14158 0.00000 -0.00000 0.00001 0.00000 3.14159 D124 -0.00141 0.00000 -0.00000 0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000360 0.000006 NO RMS Displacement 0.000081 0.000004 NO Predicted change in Energy=-1.052536D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747109 -1.563863 2.599302 2 9 0 -3.557624 -0.956576 1.729439 3 9 0 -6.923172 -0.957229 -1.513330 4 8 0 -0.782923 0.324056 -1.209835 5 7 0 -2.191412 1.985853 0.816296 6 7 0 1.565461 -1.040959 0.233148 7 7 0 -1.983794 2.729396 -0.291463 8 7 0 -3.807374 3.454353 0.812174 9 7 0 8.668223 0.759254 -1.745436 10 6 0 -1.504156 -0.181176 -0.113101 11 6 0 -0.862876 -1.542517 0.272611 12 6 0 -1.381563 0.814035 1.060263 13 6 0 -2.968674 -0.393873 -0.487160 14 6 0 -0.774675 -2.470244 -0.935807 15 6 0 0.493701 -1.360451 0.886672 16 6 0 -3.929642 -0.773749 0.442644 17 6 0 -3.407266 -0.212348 -1.795949 18 6 0 2.658674 -0.932268 1.061386 19 6 0 -5.260523 -0.969799 0.133290 20 6 0 -4.733953 -0.398526 -2.159658 21 6 0 -3.287110 2.421271 1.450556 22 6 0 2.399386 -1.179392 2.382269 23 6 0 -5.637057 -0.774470 -1.183334 24 6 0 3.956212 -0.572928 0.480112 25 6 0 -2.977929 3.597044 -0.246084 26 6 0 5.120861 -0.526458 1.254067 27 6 0 4.038289 -0.268083 -0.882539 28 6 0 6.333135 -0.183508 0.688143 29 6 0 5.245848 0.075480 -1.460212 30 6 0 6.401973 0.119926 -0.675849 31 6 0 7.652162 0.472791 -1.265649 32 1 0 -1.515935 -1.984403 1.025753 33 1 0 -0.339366 1.116127 1.146182 34 1 0 -1.705939 0.376706 1.999288 35 1 0 -0.102085 -2.047222 -1.677590 36 1 0 -1.756513 -2.606848 -1.385875 37 1 0 -0.393725 -3.443834 -0.632962 38 1 0 -1.027777 1.259953 -1.300310 39 1 0 -2.679645 0.076225 -2.539503 40 1 0 -5.971676 -1.260179 0.890878 41 1 0 -5.066857 -0.256832 -3.176821 42 1 0 -3.654302 1.967503 2.355783 43 1 0 3.074123 -1.158323 3.220525 44 1 0 -3.100118 4.356452 -1.000036 45 1 0 5.085337 -0.764278 2.307588 46 1 0 3.139061 -0.304026 -1.478850 47 1 0 7.227436 -0.151258 1.293166 48 1 0 5.300269 0.310009 -2.513400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433530 0.000000 3 F 8.724390 4.673592 0.000000 4 O 4.518270 4.240084 6.279845 0.000000 5 N 4.941104 3.370201 6.039739 2.974999 0.000000 6 N 2.557698 5.337790 8.666838 3.075772 4.859604 7 N 5.852045 4.488582 6.283441 2.840978 1.350218 8 N 7.008540 4.512210 5.880326 4.799435 2.183538 9 N 9.328326 12.825372 15.687314 9.476309 11.224914 10 C 3.786443 2.865820 5.650543 1.406507 2.456037 11 C 2.829489 3.118868 6.345024 2.384980 3.809199 12 C 3.543203 2.884112 6.361619 2.398290 1.445176 13 C 4.970128 2.361526 4.124131 2.411470 2.822451 14 C 3.954030 4.139992 6.358205 2.807717 4.993377 15 C 1.743185 4.157716 7.805934 2.977025 4.290984 16 C 5.210323 1.351911 3.580604 3.719906 3.282752 17 C 6.197069 3.606223 3.605041 2.741976 3.624115 18 C 2.533412 6.252139 9.921772 4.310614 5.665584 19 C 6.521179 2.334037 2.340068 4.850458 4.315300 20 C 7.351718 4.101249 2.350015 4.127338 4.583239 21 C 5.785831 3.400118 5.780989 4.212712 1.338816 22 C 1.710246 5.996816 10.106193 5.028982 5.791932 23 C 7.462510 3.583496 1.340296 4.976954 4.846686 24 C 3.971304 7.626646 11.067181 5.110764 6.667359 25 C 6.971879 4.997418 6.157293 4.057008 2.084034 26 C 4.692075 8.702131 12.365387 6.453592 7.744204 27 C 4.963278 8.061907 11.001202 4.868453 6.839257 28 C 6.063134 9.975422 13.460119 7.382292 8.797185 29 C 6.277400 9.420198 12.212877 6.039086 8.009048 30 C 6.748277 10.302322 13.394817 7.207603 8.919330 31 C 8.171019 11.690720 14.647412 8.436581 10.174468 32 H 2.788240 2.391672 6.061373 3.296080 4.032751 33 H 3.236407 3.872140 7.397183 2.524864 2.072516 34 H 3.184851 2.297650 6.429416 3.339640 2.055361 35 H 4.387092 4.973741 6.909580 2.511035 5.181742 36 H 4.820538 3.958861 5.425114 3.093391 5.111908 37 H 3.909390 4.666653 7.042154 3.831612 5.900299 38 H 5.131387 4.526864 6.302140 0.971619 2.522102 39 H 6.390607 4.478994 4.486489 2.329590 3.891842 40 H 6.939237 2.573520 2.603333 5.817727 4.983240 41 H 8.299044 5.180618 2.589143 4.749585 5.407661 42 H 5.648210 2.991971 5.848898 4.864089 2.123771 43 H 2.442411 6.800302 11.063260 6.058246 6.587262 44 H 7.925057 5.990627 6.566157 4.655494 3.121626 45 H 4.420933 8.664410 12.603212 6.927713 7.920748 46 H 4.892847 7.454162 10.083472 3.981057 6.239005 47 H 6.759887 10.823880 14.448727 8.405759 9.670023 48 H 7.098055 9.902938 12.329581 6.221311 8.367832 6 7 8 9 10 6 N 0.000000 7 N 5.204613 0.000000 8 N 7.029257 2.251449 0.000000 9 N 7.589782 10.929820 13.017121 0.000000 10 C 3.206503 2.955215 4.402047 10.345348 0.000000 11 C 2.479907 4.452401 5.824938 10.010620 1.553468 12 C 3.579116 2.420423 3.594076 10.434230 1.543457 13 C 4.636371 3.280716 4.147352 11.761392 1.526425 14 C 2.980864 5.377119 6.881392 10.012666 2.539453 15 C 1.295314 4.924717 6.456558 8.845561 2.526197 16 C 5.505583 4.073974 4.245980 12.878043 2.557924 17 C 5.434320 3.597723 4.517421 12.114619 2.540625 18 C 1.375830 6.065517 7.817565 6.845011 4.390070 19 C 6.827085 4.959981 4.705916 14.160834 3.846157 20 C 6.769110 4.564803 4.953283 13.458468 3.829781 21 C 6.084124 2.197317 1.321160 12.486259 3.520892 22 C 2.309398 6.452885 7.903206 7.752072 4.739298 23 C 7.345318 5.139926 5.021228 14.398239 4.310251 24 C 2.448619 6.839908 8.752287 5.378738 5.506450 25 C 6.510232 1.320295 1.352128 12.080314 4.057664 26 C 3.734683 7.966515 9.785474 4.820151 6.773420 27 C 2.820810 6.752757 8.847768 4.820405 5.596274 28 C 4.865487 8.866563 10.774012 3.501963 7.878143 29 C 4.202279 7.789541 9.926799 3.501650 6.887897 30 C 5.056261 8.790800 10.842665 2.586242 7.931849 31 C 6.448702 9.944493 12.021981 1.159585 9.251713 32 H 3.318631 4.916691 5.905622 10.905238 2.132781 33 H 3.019109 2.715438 4.195943 9.467073 2.150704 34 H 3.978829 3.295435 3.911161 11.035966 2.194114 35 H 2.728405 5.317731 7.084873 9.208649 2.809903 36 H 4.013571 5.452054 6.765768 10.960613 2.750913 37 H 3.219063 6.383863 7.831118 10.050993 3.485434 38 H 3.790853 2.022623 4.123607 9.719118 1.926981 39 H 5.191976 3.546436 4.890527 11.396104 2.708404 40 H 7.568956 5.763492 5.188180 15.011826 4.704355 41 H 7.498692 5.171860 5.592073 13.846795 4.699462 42 H 6.387672 3.221644 2.148693 13.043178 3.916036 43 H 3.348770 7.282234 8.627394 7.722165 5.747044 44 H 7.240194 2.096561 2.144318 12.328394 4.891198 45 H 4.095044 8.302616 9.955572 5.620074 7.044229 46 H 2.439308 6.070847 8.223574 5.636778 4.841470 47 H 5.828650 9.780386 11.618899 3.483964 8.844161 48 H 4.828812 7.990495 10.192914 3.483490 7.232074 11 12 13 14 15 11 C 0.000000 12 C 2.538262 0.000000 13 C 2.516151 2.524377 0.000000 14 C 1.526018 3.890900 3.053888 0.000000 15 C 1.500174 2.876655 3.848341 2.482307 0.000000 16 C 3.166223 3.065162 1.390072 3.838234 4.484122 17 C 3.538673 3.648956 1.392208 3.573300 4.871565 18 C 3.660039 4.401488 5.861306 4.259347 2.213814 19 C 4.436971 4.368944 2.443199 4.849447 5.816467 20 C 4.712736 4.803823 2.431765 4.633110 6.126483 21 C 4.793337 2.523221 3.432373 5.994496 5.377167 22 C 3.901907 4.474040 6.137323 4.769758 2.429244 23 C 5.049997 5.066192 2.783842 5.155548 6.497268 24 C 4.920038 5.545457 6.994406 5.290173 3.574138 25 C 5.581897 3.464111 3.998202 6.491690 6.157281 26 C 6.148231 6.641988 8.275870 6.582644 4.716050 27 C 5.194225 5.858349 7.019235 5.293106 4.109438 28 C 7.334995 7.787820 9.378125 7.641161 5.960168 29 C 6.552641 7.128873 8.285257 6.557622 5.491144 30 C 7.512744 8.004955 9.386619 7.634189 6.288137 31 C 8.884457 9.334586 10.684535 8.932067 7.696546 32 H 1.090400 2.801875 2.632326 2.152493 2.108862 33 H 2.847030 1.088493 3.444005 4.169680 2.625793 34 H 2.715803 1.085469 2.893219 4.193705 3.015634 35 H 2.153326 4.161694 3.516819 1.086999 2.720672 36 H 2.163784 4.222159 2.678485 1.088681 3.432410 37 H 2.157585 4.687461 3.994231 1.088446 2.727141 38 H 3.217936 2.428232 2.676459 3.756501 3.736885 39 H 3.718730 3.897139 2.125239 3.561637 4.885984 40 H 5.153814 5.039860 3.415772 5.640023 6.466156 41 H 5.587935 5.716732 3.414005 5.323924 6.974938 42 H 4.944887 2.859056 3.758791 6.230603 5.517200 43 H 4.933332 5.330109 7.130687 5.814592 3.485154 44 H 6.436048 4.443757 4.779739 7.212184 7.011290 45 H 6.334669 6.772569 8.533165 6.911561 4.843299 46 H 4.540592 5.304074 6.188372 4.506077 3.702656 47 H 8.272260 8.666077 10.353215 8.624372 6.853508 48 H 7.012708 7.594208 8.542629 6.864660 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366294 0.000000 18 C 6.619205 6.743758 0.000000 19 C 1.380355 2.780334 7.973484 0.000000 20 C 2.749488 1.388181 8.081518 2.420999 0.000000 21 C 3.411288 4.182126 6.837399 4.138708 4.803983 22 C 6.631990 7.218718 1.368587 7.985990 8.492548 23 C 2.357768 2.379758 8.595511 1.383267 1.382078 24 C 7.888500 7.715651 1.466496 9.231793 9.083929 25 C 4.525918 4.134958 7.348159 5.119591 4.765497 26 C 9.090169 9.062572 2.502833 10.451116 10.430112 27 C 8.093190 7.501580 2.474535 9.380416 8.865679 28 C 10.282667 10.052211 3.768503 11.633530 11.429639 29 C 9.409127 8.664406 3.750664 10.677813 10.015504 30 C 10.430338 9.878572 4.258801 11.741210 11.246303 31 C 11.773288 11.093312 5.685438 13.068111 12.448866 32 H 2.762550 3.831360 4.305301 3.980936 4.797654 33 H 4.117849 4.453425 3.631991 5.440113 5.703959 34 H 2.948142 4.200634 4.652195 4.234394 5.202565 35 H 4.557118 3.782194 4.045603 5.572218 4.940120 36 H 3.380271 2.937138 5.318569 4.155223 3.786895 37 H 4.559495 4.569078 4.300688 5.513050 5.517452 38 H 3.949007 2.841706 4.896260 4.994311 4.150274 39 H 3.343374 1.079619 6.517753 3.859912 2.142394 40 H 2.146493 3.859170 8.638260 1.078888 3.402966 41 H 3.828967 2.159405 8.837559 3.391557 1.079594 42 H 3.354157 4.695706 7.066669 4.018353 5.210849 43 H 7.544352 8.250350 2.210335 8.890044 9.512608 44 H 5.393366 4.647768 8.086019 5.858389 5.159841 45 H 9.205865 9.448171 2.733118 10.573865 10.793911 46 H 7.340255 6.554643 2.660500 8.578768 7.902960 47 H 11.206751 11.074441 4.640828 12.568390 12.452227 48 H 9.752127 8.752643 4.615233 10.962354 10.065424 21 22 23 24 25 21 C 0.000000 22 C 6.794785 0.000000 23 C 4.761552 8.801244 0.000000 24 C 7.897640 2.531740 9.738505 0.000000 25 C 2.087252 7.657552 5.201877 8.123937 0.000000 26 C 8.911885 3.017546 11.033369 1.399133 9.211087 27 C 8.144779 3.765031 9.693256 1.398744 8.035645 28 C 9.995763 4.397298 12.130010 2.417579 10.092635 29 C 9.315937 4.943856 10.919555 2.418357 9.028069 30 C 10.183129 5.202020 12.082869 2.792497 10.012872 31 C 11.438620 6.605200 13.347875 4.219153 11.126514 32 H 4.767335 4.221128 4.829870 5.677533 5.908261 33 H 3.238092 3.781280 6.088229 4.663534 3.880125 34 H 2.642244 4.407018 5.187289 5.938826 4.126770 35 H 6.316416 4.846952 5.700886 4.826903 6.494415 36 H 5.972441 5.788613 4.296191 6.344601 6.424894 37 H 6.863832 4.692631 5.909394 5.329445 7.510110 38 H 3.744397 5.590817 5.039645 5.600849 3.221254 39 H 4.667850 7.183103 3.362910 7.319431 4.212470 40 H 4.590556 8.503261 2.156441 9.960121 5.817888 41 H 5.634922 9.354111 2.137069 9.741091 5.273063 42 H 1.077113 6.822814 4.896435 8.239652 3.143660 43 H 7.510764 1.076284 9.768621 2.937794 8.441459 44 H 3.128145 8.504711 5.726780 8.733924 1.077068 45 H 8.998894 2.718865 11.276363 2.156666 9.516230 46 H 7.569963 4.027608 8.793685 2.139527 7.359051 47 H 10.825819 5.055024 13.115510 3.397023 10.980370 48 H 9.690896 5.882262 11.071146 3.398114 9.190968 26 27 28 29 30 26 C 0.000000 27 C 2.409109 0.000000 28 C 1.381121 2.782178 0.000000 29 C 2.783032 1.382006 2.421714 0.000000 30 C 2.404920 2.404220 1.399030 1.397793 0.000000 31 C 3.708767 3.708874 2.447011 2.446642 1.426657 32 H 6.798882 6.118557 8.060093 7.492987 8.367611 33 H 5.702964 5.019523 6.813305 6.250668 7.053926 34 H 6.926489 6.458857 8.164536 7.770857 8.541694 35 H 6.179523 4.576039 7.105081 5.757908 6.928404 36 H 7.654775 6.269202 8.695777 7.498897 8.631357 37 H 6.517869 5.458061 7.591159 6.698858 7.673573 38 H 6.893610 5.307961 7.760190 6.386463 7.542599 39 H 8.694958 6.927821 9.576814 7.998643 9.270970 40 H 11.122708 10.214140 12.353489 11.538823 12.548566 41 H 11.112833 9.389757 12.037572 10.459878 11.744397 42 H 9.188967 8.640632 10.351656 9.866825 10.664568 43 H 2.907808 4.307816 4.240800 5.305466 5.281121 44 H 9.823863 8.506290 10.604124 9.391146 10.408793 45 H 1.080614 3.394029 2.125299 3.863584 3.378794 46 H 3.383171 1.079578 3.861670 2.140776 3.386907 47 H 2.140084 3.862383 1.080216 3.399881 2.152197 48 H 3.863376 2.141610 3.400036 1.080356 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372295 3.318449 0.000000 34 H 9.911765 2.560998 1.772584 0.000000 35 H 8.163853 3.051390 4.246972 4.686919 0.000000 36 H 9.900595 2.502252 4.720187 4.512592 1.770709 37 H 8.970871 2.478029 4.895054 4.821532 1.768283 38 H 8.715627 4.021780 2.545569 3.482438 3.454947 39 H 10.417590 4.279189 4.488048 4.651775 3.449020 40 H 13.901897 4.516228 6.118409 4.701540 6.455119 41 H 12.882483 5.766730 6.551530 6.203970 5.486543 42 H 11.965996 4.686060 3.629983 2.540441 6.708529 43 H 6.613980 5.154422 4.596512 5.166887 5.905080 44 H 11.435248 6.842507 4.767359 5.174752 7.103121 45 H 4.570225 6.834369 5.857661 6.893354 6.666103 46 H 4.584427 5.546683 4.583349 6.002905 3.685547 47 H 2.667839 8.937475 7.673614 8.976778 8.132770 48 H 2.667354 8.015645 6.771104 8.334012 5.953196 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935801 4.793015 0.000000 39 H 3.062991 4.609896 2.380226 0.000000 40 H 4.976417 6.180937 5.966113 4.938721 0.000000 41 H 4.437166 6.202126 4.704902 2.493168 4.286208 42 H 6.206956 6.989029 4.557003 5.337669 4.234867 43 H 6.830241 5.665588 6.565942 8.234553 9.341526 44 H 7.102232 8.264609 3.738056 4.568051 6.585434 45 H 7.990472 6.771039 7.381369 9.192153 11.158428 46 H 5.410940 4.801510 4.454262 5.926796 9.462313 47 H 9.691157 8.522506 8.767335 10.625034 13.251720 48 H 7.718649 7.074528 6.512922 7.983380 11.879030 41 42 43 44 45 41 H 0.000000 42 H 6.128024 0.000000 43 H 10.392992 7.469288 0.000000 44 H 5.467069 4.156407 9.292316 0.000000 45 H 11.550034 9.156759 2.243593 10.206073 0.000000 46 H 8.379882 8.124902 4.776836 7.802350 4.282165 47 H 13.082109 11.136899 4.688166 11.499417 2.448149 48 H 10.403785 10.326692 6.323735 9.446188 4.943907 46 47 48 46 H 0.000000 47 H 4.941884 0.000000 48 H 2.473490 4.291466 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901089 0.0620184 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3300085528 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2901931797 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.chk" B after Tr= -0.000003 -0.000003 -0.000002 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2753. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1329 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2753. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3327 2776. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 5 cycles NFock= 5 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 0.000002640 -0.000003235 -0.000000412 2 9 0.000000904 -0.000003119 -0.000000342 3 9 -0.000000108 -0.000000015 -0.000000792 4 8 -0.000000783 -0.000000458 0.000001894 5 7 0.000000572 0.000001350 0.000005247 6 7 -0.000000688 -0.000000330 -0.000002334 7 7 -0.000001714 -0.000000570 0.000003783 8 7 -0.000002447 -0.000001783 0.000006341 9 7 0.000000667 0.000004718 0.000000698 10 6 -0.000000637 0.000000486 -0.000000841 11 6 0.000001075 -0.000002236 -0.000002820 12 6 -0.000000747 -0.000003317 0.000000145 13 6 0.000001035 -0.000000884 0.000001410 14 6 0.000000432 0.000002785 -0.000002113 15 6 -0.000001038 -0.000001618 -0.000002834 16 6 0.000000937 -0.000001532 -0.000002599 17 6 -0.000000623 0.000001482 -0.000000324 18 6 0.000003119 -0.000000108 -0.000000614 19 6 -0.000000790 -0.000001904 -0.000001227 20 6 0.000000493 0.000002064 -0.000000270 21 6 -0.000002938 -0.000002723 0.000001159 22 6 -0.000000798 -0.000002104 -0.000002996 23 6 0.000000137 -0.000000347 0.000001525 24 6 -0.000001247 0.000000604 -0.000001319 25 6 0.000001402 -0.000001428 0.000004971 26 6 -0.000000835 -0.000000568 -0.000000702 27 6 0.000000117 0.000001735 0.000002055 28 6 0.000001639 0.000001473 -0.000002232 29 6 0.000000062 0.000003870 -0.000001895 30 6 -0.000000059 0.000002018 0.000001933 31 6 -0.000001287 0.000004281 -0.000000998 32 1 0.000000649 -0.000001380 -0.000002978 33 1 -0.000000270 -0.000001663 0.000001169 34 1 0.000000403 -0.000002298 0.000001881 35 1 0.000000526 0.000001981 -0.000002592 36 1 0.000000319 0.000001333 -0.000003344 37 1 0.000001065 0.000000468 -0.000004297 38 1 0.000000073 0.000001982 0.000001774 39 1 -0.000000532 0.000002485 0.000000091 40 1 0.000000418 -0.000002860 -0.000001214 41 1 0.000000110 0.000002747 0.000000293 42 1 0.000000379 -0.000004408 0.000003296 43 1 0.000000112 -0.000003736 -0.000001390 44 1 -0.000001608 0.000000455 0.000006546 45 1 0.000000508 -0.000001588 -0.000001585 46 1 -0.000000233 0.000002886 -0.000000900 47 1 -0.000000160 0.000000279 -0.000000817 48 1 -0.000000251 0.000004731 0.000000572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006546 RMS 0.000002056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001868 RMS 0.000000517 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= -1.31D-09 DEPred=-1.05D-09 R= 1.24D+00 Trust test= 1.24D+00 RLast= 3.00D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00081 0.00244 0.00394 0.00600 0.00642 Eigenvalues --- 0.00764 0.00996 0.01344 0.01378 0.01589 Eigenvalues --- 0.01770 0.01853 0.01907 0.02109 0.02119 Eigenvalues --- 0.02180 0.02187 0.02201 0.02219 0.02226 Eigenvalues --- 0.02230 0.02240 0.02256 0.02259 0.02285 Eigenvalues --- 0.02291 0.02315 0.02320 0.02332 0.02344 Eigenvalues --- 0.02440 0.02472 0.02538 0.02578 0.03297 Eigenvalues --- 0.03957 0.04852 0.04918 0.05173 0.05577 Eigenvalues --- 0.05667 0.05745 0.05909 0.06150 0.06379 Eigenvalues --- 0.07265 0.07911 0.08274 0.09265 0.12855 Eigenvalues --- 0.15311 0.15436 0.15861 0.15975 0.15994 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16009 Eigenvalues --- 0.16023 0.16050 0.16070 0.16645 0.17034 Eigenvalues --- 0.17895 0.19127 0.19865 0.21909 0.22295 Eigenvalues --- 0.22561 0.22785 0.23384 0.23568 0.23931 Eigenvalues --- 0.24418 0.24515 0.24717 0.24958 0.25065 Eigenvalues --- 0.25083 0.25522 0.25864 0.26547 0.27288 Eigenvalues --- 0.28035 0.29152 0.29351 0.29900 0.30391 Eigenvalues --- 0.32077 0.32859 0.33456 0.34505 0.34928 Eigenvalues --- 0.34975 0.35055 0.35210 0.35352 0.35874 Eigenvalues --- 0.35934 0.35942 0.35963 0.36028 0.36066 Eigenvalues --- 0.36155 0.36300 0.36372 0.36508 0.36574 Eigenvalues --- 0.38018 0.41369 0.41903 0.42188 0.42904 Eigenvalues --- 0.43502 0.45153 0.45261 0.46132 0.47098 Eigenvalues --- 0.47210 0.47349 0.47977 0.48141 0.48312 Eigenvalues --- 0.48735 0.49491 0.50754 0.52464 0.52611 Eigenvalues --- 0.53734 0.54750 0.55600 0.57463 0.62035 Eigenvalues --- 0.64614 0.65914 1.28709 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.64855854D-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= 8.12325341D-04 Quartic linear search produced a step of 0.29025. Iteration 1 RMS(Cart)= 0.00003679 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29414 0.00000 0.00000 0.00000 0.00001 3.29415 R2 3.23190 -0.00000 -0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 -0.00000 0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 -0.00000 -0.00000 -0.00001 2.65791 R6 1.83609 0.00000 -0.00000 0.00000 -0.00000 1.83609 R7 2.55154 -0.00000 -0.00000 0.00000 -0.00000 2.55154 R8 2.73099 0.00000 -0.00000 0.00000 0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59994 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49500 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 -0.00000 -0.00000 -0.00000 -0.00000 2.49663 R14 2.55515 0.00000 0.00000 0.00000 0.00000 2.55515 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 0.00000 -0.00000 0.00001 0.00000 2.91672 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88376 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 -0.00000 0.00000 -0.00000 2.83492 R21 2.06056 -0.00000 -0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 -0.00000 -0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 0.00000 -0.00000 0.00000 0.00000 2.05124 R24 2.62686 -0.00000 -0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 -0.00000 0.00000 -0.00000 0.00000 2.05413 R27 2.05731 0.00000 -0.00000 0.00000 -0.00000 2.05731 R28 2.05686 0.00000 -0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 -0.00000 0.00000 -0.00000 2.60849 R30 2.62328 -0.00000 -0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58626 -0.00000 -0.00000 -0.00000 -0.00000 2.58625 R33 2.77128 -0.00000 -0.00000 -0.00000 -0.00000 2.77127 R34 2.61400 -0.00000 0.00000 -0.00000 0.00000 2.61400 R35 2.03880 -0.00000 0.00000 -0.00000 0.00000 2.03880 R36 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 -0.00000 0.00000 -0.00000 0.00000 2.04014 R38 2.03545 0.00000 -0.00000 0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 -0.00000 -0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 0.00000 -0.00000 0.00000 0.00000 2.61161 R46 2.04011 0.00000 -0.00000 0.00000 0.00000 2.04011 R47 2.64378 -0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 -0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 0.00000 -0.00000 0.00000 -0.00000 2.69599 A1 1.56033 0.00000 -0.00000 0.00000 -0.00000 1.56033 A2 1.86439 0.00000 -0.00000 0.00001 0.00000 1.86439 A3 2.09307 -0.00000 -0.00000 -0.00000 -0.00001 2.09307 A4 1.91285 -0.00000 -0.00000 0.00000 -0.00000 1.91285 A5 2.26836 0.00000 0.00000 -0.00000 -0.00000 2.26836 A6 1.95327 0.00000 -0.00000 0.00000 0.00000 1.95327 A7 1.79047 -0.00000 0.00000 -0.00000 -0.00000 1.79047 A8 1.79172 -0.00000 -0.00000 -0.00000 -0.00000 1.79172 A9 1.87204 -0.00000 -0.00000 -0.00001 -0.00001 1.87203 A10 1.89699 0.00000 -0.00000 0.00000 0.00000 1.89699 A11 1.92939 0.00000 0.00000 0.00000 0.00000 1.92939 A12 1.92144 0.00000 0.00000 0.00000 0.00001 1.92145 A13 1.91219 -0.00000 -0.00000 -0.00000 -0.00000 1.91218 A14 1.93088 -0.00000 -0.00000 0.00000 0.00000 1.93088 A15 1.93906 -0.00000 0.00000 -0.00000 -0.00000 1.93906 A16 1.94827 0.00000 -0.00000 0.00000 -0.00000 1.94827 A17 1.85396 -0.00000 -0.00000 -0.00000 -0.00000 1.85395 A18 1.92373 -0.00000 -0.00000 -0.00000 -0.00000 1.92373 A19 1.91261 0.00000 0.00000 -0.00000 0.00000 1.91262 A20 1.88394 0.00000 0.00000 0.00000 0.00001 1.88394 A21 1.92835 0.00000 -0.00000 0.00001 0.00001 1.92836 A22 1.90163 -0.00000 -0.00000 -0.00000 -0.00001 1.90163 A23 1.88101 -0.00000 0.00000 -0.00000 -0.00000 1.88101 A24 1.89126 -0.00000 0.00000 -0.00000 -0.00000 1.89126 A25 1.95426 0.00000 0.00000 0.00001 0.00001 1.95427 A26 1.90674 0.00000 -0.00000 -0.00000 -0.00001 1.90673 A27 2.13819 -0.00000 0.00000 -0.00000 0.00000 2.13819 A28 2.11117 0.00000 -0.00000 0.00000 0.00000 2.11118 A29 2.03382 -0.00000 -0.00000 -0.00000 -0.00000 2.03382 A30 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A31 1.92999 0.00000 -0.00000 0.00000 0.00000 1.92999 A32 1.92164 -0.00000 -0.00000 -0.00000 -0.00000 1.92164 A33 1.90154 -0.00000 0.00000 0.00000 0.00000 1.90155 A34 1.89801 -0.00000 -0.00000 -0.00000 -0.00000 1.89801 A35 1.89487 0.00000 0.00000 -0.00000 -0.00000 1.89487 A36 1.98689 -0.00000 0.00000 -0.00000 -0.00000 1.98688 A37 2.11700 0.00000 0.00000 0.00000 0.00001 2.11701 A38 2.17929 -0.00000 -0.00001 -0.00000 -0.00001 2.17928 A39 2.07532 -0.00000 -0.00000 -0.00000 -0.00000 2.07532 A40 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 A41 2.15969 0.00000 0.00000 0.00000 0.00000 2.15969 A42 2.12927 -0.00000 0.00000 -0.00000 0.00000 2.12927 A43 2.06007 0.00000 -0.00000 0.00000 0.00000 2.06007 A44 2.09383 -0.00000 -0.00000 -0.00000 -0.00000 2.09382 A45 2.00006 -0.00000 0.00000 -0.00000 -0.00000 2.00006 A46 2.07577 0.00000 0.00000 0.00000 0.00000 2.07577 A47 2.20735 0.00000 -0.00000 0.00000 -0.00000 2.20735 A48 2.04396 -0.00000 0.00000 -0.00000 -0.00000 2.04396 A49 2.11342 0.00000 0.00000 0.00000 0.00000 2.11342 A50 2.12580 0.00000 -0.00000 -0.00000 -0.00000 2.12579 A51 2.06677 0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12228 -0.00000 -0.00000 -0.00000 -0.00000 2.12228 A53 2.09413 0.00000 0.00000 0.00000 0.00000 2.09414 A54 1.92589 0.00000 0.00000 -0.00000 0.00000 1.92590 A55 2.14139 -0.00000 -0.00001 -0.00000 -0.00001 2.14138 A56 2.21588 0.00000 0.00000 0.00000 0.00001 2.21589 A57 1.92421 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10741 -0.00000 -0.00000 -0.00000 -0.00001 2.10740 A59 2.25156 0.00000 0.00000 0.00000 0.00000 2.25156 A60 2.06723 0.00000 -0.00000 0.00000 0.00000 2.06723 A61 2.08310 -0.00000 0.00000 -0.00000 0.00000 2.08310 A62 2.13285 -0.00000 -0.00000 -0.00000 -0.00000 2.13285 A63 2.12396 0.00000 -0.00000 0.00000 0.00000 2.12396 A64 2.08456 0.00000 -0.00000 0.00000 -0.00000 2.08456 A65 2.07466 -0.00000 0.00000 -0.00000 -0.00000 2.07466 A66 2.00363 0.00000 0.00000 0.00000 0.00000 2.00363 A67 2.12317 -0.00000 -0.00000 0.00000 -0.00000 2.12317 A68 2.15637 -0.00000 -0.00000 -0.00000 -0.00000 2.15637 A69 2.10857 0.00000 -0.00000 0.00000 -0.00000 2.10857 A70 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A71 2.07486 -0.00000 -0.00000 -0.00000 -0.00000 2.07486 A72 2.10908 0.00000 0.00000 0.00000 0.00000 2.10908 A73 2.07370 -0.00000 0.00000 -0.00000 0.00000 2.07370 A74 2.10041 -0.00000 -0.00000 -0.00000 -0.00000 2.10040 A75 2.09040 0.00000 -0.00000 -0.00000 -0.00000 2.09040 A76 2.09970 -0.00000 -0.00000 -0.00000 -0.00000 2.09970 A77 2.09308 0.00000 0.00000 0.00000 0.00000 2.09308 A78 2.08984 -0.00000 -0.00000 -0.00000 -0.00000 2.08984 A79 2.10072 0.00000 0.00000 0.00000 0.00000 2.10072 A80 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A81 2.09381 -0.00000 0.00000 0.00000 0.00000 2.09382 A82 2.09419 0.00000 -0.00000 -0.00000 -0.00000 2.09419 A83 2.09518 -0.00000 -0.00000 0.00000 -0.00000 2.09518 A84 3.14190 -0.00000 0.00000 -0.00001 -0.00001 3.14189 A85 3.14202 0.00000 0.00002 -0.00002 -0.00000 3.14202 D1 0.00568 0.00000 0.00000 0.00000 0.00000 0.00568 D2 -3.13062 0.00000 -0.00000 0.00001 0.00001 -3.13061 D3 -0.00497 -0.00000 -0.00000 -0.00000 -0.00000 -0.00497 D4 3.13808 0.00000 0.00000 0.00000 0.00001 3.13809 D5 -2.89028 -0.00000 0.00000 0.00002 0.00002 -2.89026 D6 -0.81331 0.00000 0.00000 0.00002 0.00002 -0.81329 D7 1.30904 0.00000 0.00000 0.00002 0.00003 1.30907 D8 3.02687 0.00000 -0.00001 -0.00001 -0.00003 3.02685 D9 0.01440 0.00000 -0.00000 0.00003 0.00003 0.01443 D10 -1.01116 0.00000 -0.00001 -0.00003 -0.00004 -1.01120 D11 1.06472 0.00000 -0.00001 -0.00003 -0.00004 1.06467 D12 3.13176 -0.00000 -0.00001 -0.00004 -0.00005 3.13171 D13 1.97149 -0.00000 -0.00003 -0.00008 -0.00011 1.97138 D14 -2.23582 -0.00000 -0.00003 -0.00008 -0.00011 -2.23593 D15 -0.16877 -0.00000 -0.00003 -0.00009 -0.00012 -0.16889 D16 -0.02076 -0.00000 -0.00000 -0.00002 -0.00003 -0.02078 D17 3.12736 -0.00000 0.00000 -0.00000 -0.00000 3.12736 D18 -3.01622 -0.00000 0.00002 0.00002 0.00004 -3.01619 D19 0.13189 0.00000 0.00002 0.00004 0.00006 0.13195 D20 -0.00466 -0.00000 0.00000 -0.00001 -0.00000 -0.00466 D21 3.13142 -0.00000 0.00000 -0.00001 -0.00001 3.13141 D22 0.00069 0.00000 -0.00000 0.00000 0.00000 0.00069 D23 -3.13929 0.00000 0.00000 0.00000 0.00001 -3.13929 D24 -0.00380 -0.00000 0.00000 -0.00003 -0.00002 -0.00382 D25 3.13253 -0.00000 -0.00000 -0.00001 -0.00001 3.13252 D26 0.01702 0.00000 0.00000 0.00001 0.00001 0.01703 D27 -3.13145 -0.00000 -0.00000 -0.00001 -0.00002 -3.13146 D28 -0.00810 0.00000 -0.00000 0.00001 0.00001 -0.00809 D29 3.13887 -0.00000 0.00000 -0.00001 -0.00001 3.13887 D30 -0.92592 0.00000 0.00000 -0.00000 -0.00000 -0.92592 D31 1.22909 -0.00000 -0.00001 -0.00000 -0.00001 1.22908 D32 -3.00476 0.00000 -0.00000 0.00000 -0.00000 -3.00476 D33 -2.98706 -0.00000 0.00000 -0.00000 -0.00000 -2.98707 D34 -0.83206 -0.00000 -0.00001 -0.00000 -0.00001 -0.83207 D35 1.21728 -0.00000 -0.00000 0.00000 -0.00000 1.21728 D36 1.16895 -0.00000 -0.00000 -0.00001 -0.00001 1.16894 D37 -2.95923 -0.00000 -0.00001 -0.00001 -0.00001 -2.95925 D38 -0.90989 0.00000 -0.00000 -0.00000 -0.00001 -0.90990 D39 1.28790 0.00000 0.00000 0.00000 0.00001 1.28791 D40 -0.79427 0.00000 0.00001 0.00001 0.00001 -0.79425 D41 -2.89844 0.00000 0.00001 0.00001 0.00002 -2.89842 D42 -2.94959 -0.00000 0.00000 -0.00000 -0.00000 -2.94959 D43 1.25143 -0.00000 0.00000 0.00000 0.00000 1.25144 D44 -0.85274 0.00000 0.00001 0.00000 0.00001 -0.85273 D45 -0.83354 -0.00000 0.00000 -0.00000 -0.00000 -0.83355 D46 -2.91571 -0.00000 0.00000 -0.00000 0.00000 -2.91571 D47 1.26330 -0.00000 0.00001 0.00000 0.00001 1.26331 D48 -3.04022 -0.00000 -0.00000 -0.00001 -0.00001 -3.04024 D49 0.10096 -0.00000 -0.00000 -0.00001 -0.00001 0.10095 D50 1.18351 0.00000 -0.00000 -0.00000 -0.00000 1.18351 D51 -1.95849 0.00000 0.00000 0.00000 0.00000 -1.95849 D52 -0.93800 -0.00000 -0.00000 -0.00000 -0.00001 -0.93800 D53 2.20318 -0.00000 -0.00000 -0.00000 -0.00000 2.20318 D54 1.12637 0.00000 0.00001 0.00001 0.00002 1.12639 D55 -0.97307 0.00000 0.00000 0.00001 0.00002 -0.97305 D56 -3.06704 0.00000 0.00001 0.00001 0.00002 -3.06702 D57 -1.04262 0.00000 0.00001 0.00001 0.00003 -1.04259 D58 3.14114 0.00000 0.00001 0.00001 0.00002 3.14116 D59 1.04717 0.00000 0.00001 0.00001 0.00003 1.04719 D60 -3.11349 -0.00000 0.00001 0.00001 0.00002 -3.11347 D61 1.07026 -0.00000 0.00001 0.00001 0.00002 1.07028 D62 -1.02371 -0.00000 0.00001 0.00001 0.00002 -1.02369 D63 1.84456 0.00000 -0.00001 0.00001 -0.00001 1.84455 D64 -1.29113 0.00000 -0.00002 0.00001 -0.00000 -1.29113 D65 -2.27496 -0.00000 -0.00002 0.00001 -0.00001 -2.27497 D66 0.87253 -0.00000 -0.00002 0.00001 -0.00001 0.87253 D67 -0.18662 -0.00000 -0.00001 0.00001 -0.00001 -0.18663 D68 2.96087 0.00000 -0.00002 0.00001 -0.00000 2.96087 D69 0.00555 0.00000 0.00000 0.00001 0.00001 0.00557 D70 3.13867 0.00000 0.00000 0.00000 0.00001 3.13867 D71 -3.13564 0.00000 0.00000 0.00001 0.00001 -3.13563 D72 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D73 -3.14044 0.00000 -0.00000 -0.00000 -0.00000 -3.14045 D74 0.00761 0.00000 -0.00000 -0.00000 -0.00000 0.00761 D75 0.00076 0.00000 -0.00000 0.00000 -0.00000 0.00076 D76 -3.13437 0.00000 -0.00000 0.00000 0.00000 -3.13437 D77 3.13575 -0.00000 -0.00000 -0.00001 -0.00001 3.13573 D78 -0.00304 -0.00000 -0.00000 -0.00001 -0.00001 -0.00305 D79 0.00251 -0.00000 -0.00000 -0.00000 -0.00000 0.00251 D80 -3.13628 -0.00000 0.00000 0.00000 0.00000 -3.13628 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D83 3.13588 -0.00000 0.00000 -0.00000 -0.00000 3.13588 D84 -0.00559 0.00000 0.00000 0.00000 0.00000 -0.00559 D85 0.00358 0.00000 0.00000 -0.00000 0.00000 0.00358 D86 -3.13963 -0.00000 -0.00000 -0.00000 -0.00001 -3.13964 D87 -3.13977 0.00000 -0.00000 -0.00000 -0.00000 -3.13977 D88 0.00021 -0.00000 -0.00001 -0.00000 -0.00001 0.00020 D89 -3.07216 0.00000 0.00001 0.00003 0.00003 -3.07212 D90 0.06913 0.00000 0.00000 0.00003 0.00003 0.06916 D91 0.07126 0.00000 0.00001 0.00003 0.00004 0.07130 D92 -3.07064 -0.00000 0.00001 0.00003 0.00003 -3.07060 D93 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D94 -0.00071 0.00000 -0.00000 -0.00000 -0.00000 -0.00071 D95 -0.00253 -0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D96 3.13806 -0.00000 -0.00000 -0.00000 -0.00000 3.13806 D97 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D98 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00090 D99 -0.00203 -0.00000 -0.00000 -0.00000 -0.00000 -0.00204 D100 3.14057 -0.00000 -0.00000 -0.00000 -0.00000 3.14056 D101 -3.13968 -0.00000 -0.00000 0.00000 -0.00000 -3.13968 D102 0.00713 -0.00000 -0.00000 0.00000 0.00000 0.00713 D103 0.00221 0.00000 0.00000 0.00000 0.00000 0.00222 D104 -3.13416 0.00000 0.00000 0.00000 0.00000 -3.13416 D105 3.14051 0.00000 0.00000 -0.00000 0.00000 3.14051 D106 0.00050 0.00000 0.00000 -0.00000 0.00000 0.00050 D107 -0.00138 -0.00000 -0.00000 -0.00000 -0.00000 -0.00138 D108 -3.14138 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D109 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00167 D110 -3.14043 0.00000 0.00000 -0.00000 -0.00000 -3.14043 D111 3.13479 -0.00000 -0.00000 -0.00000 -0.00000 3.13478 D112 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D113 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D114 -3.14101 0.00000 -0.00000 0.00000 0.00000 -3.14101 D115 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13903 -0.00000 -0.00000 0.00000 -0.00000 3.13903 D120 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D121 0.00057 0.00000 0.00000 -0.00000 0.00000 0.00057 D122 3.14076 0.00000 -0.00000 0.00000 0.00000 3.14076 D123 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D124 -0.00141 0.00000 -0.00000 0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.406716D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747123 -1.563849 2.599329 2 9 0 -3.557637 -0.956562 1.729442 3 9 0 -6.923152 -0.957251 -1.513360 4 8 0 -0.782906 0.324051 -1.209803 5 7 0 -2.191411 1.985870 0.816317 6 7 0 1.565455 -1.040968 0.233160 7 7 0 -1.983745 2.729436 -0.291417 8 7 0 -3.807422 3.454320 0.812116 9 7 0 8.668210 0.759251 -1.745463 10 6 0 -1.504154 -0.181169 -0.113077 11 6 0 -0.862880 -1.542514 0.272637 12 6 0 -1.381569 0.814048 1.060287 13 6 0 -2.968667 -0.393868 -0.487151 14 6 0 -0.774677 -2.470238 -0.935781 15 6 0 0.493699 -1.360452 0.886696 16 6 0 -3.929643 -0.773749 0.442641 17 6 0 -3.407248 -0.212344 -1.795946 18 6 0 2.658676 -0.932268 1.061391 19 6 0 -5.260519 -0.969809 0.133275 20 6 0 -4.733930 -0.398529 -2.159667 21 6 0 -3.287176 2.421234 1.450503 22 6 0 2.399395 -1.179377 2.382277 23 6 0 -5.637042 -0.774481 -1.183352 24 6 0 3.956209 -0.572930 0.480108 25 6 0 -2.977902 3.597061 -0.246079 26 6 0 5.120869 -0.526489 1.254048 27 6 0 4.038271 -0.268059 -0.882538 28 6 0 6.333141 -0.183539 0.688114 29 6 0 5.245825 0.075504 -1.460223 30 6 0 6.401961 0.119921 -0.675873 31 6 0 7.652146 0.472785 -1.265681 32 1 0 -1.515945 -1.984396 1.025775 33 1 0 -0.339372 1.116140 1.146209 34 1 0 -1.705944 0.376726 1.999316 35 1 0 -0.102065 -2.047230 -1.677552 36 1 0 -1.756510 -2.606823 -1.385865 37 1 0 -0.393751 -3.443836 -0.632930 38 1 0 -1.027735 1.259954 -1.300278 39 1 0 -2.679624 0.076233 -2.539494 40 1 0 -5.971681 -1.260192 0.890855 41 1 0 -5.066822 -0.256838 -3.176834 42 1 0 -3.654407 1.967431 2.355697 43 1 0 3.074136 -1.158305 3.220530 44 1 0 -3.100059 4.356485 -1.000020 45 1 0 5.085359 -0.764332 2.307564 46 1 0 3.139036 -0.303981 -1.478838 47 1 0 7.227449 -0.151312 1.293125 48 1 0 5.300235 0.310053 -2.513406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433561 0.000000 3 F 8.724409 4.673592 0.000000 4 O 4.518256 4.240078 6.279849 0.000000 5 N 4.941116 3.370205 6.039763 2.975011 0.000000 6 N 2.557699 5.337795 8.666821 3.075746 4.859616 7 N 5.852038 4.488606 6.283514 2.841008 1.350218 8 N 7.008569 4.512179 5.880269 4.799421 2.183541 9 N 9.328324 12.825378 15.687282 9.476282 11.224914 10 C 3.786450 2.865816 5.650543 1.406504 2.456044 11 C 2.829498 3.118867 6.345015 2.384972 3.809210 12 C 3.543215 2.884111 6.361628 2.398292 1.445176 13 C 4.970142 2.361524 4.124132 2.411469 2.822465 14 C 3.954039 4.139987 6.358182 2.807705 4.993384 15 C 1.743189 4.157724 7.805928 2.977007 4.290996 16 C 5.210346 1.351912 3.580602 3.719905 3.282771 17 C 6.197081 3.606222 3.605041 2.741980 3.624130 18 C 2.533413 6.252154 9.921764 4.310584 5.665592 19 C 6.521202 2.334038 2.340067 4.850459 4.315323 20 C 7.351732 4.101248 2.350016 4.127343 4.583257 21 C 5.785867 3.400068 5.780914 4.212692 1.338818 22 C 1.710244 5.996839 10.106197 5.028953 5.791936 23 C 7.462529 3.583497 1.340295 4.976958 4.846709 24 C 3.971304 7.626657 11.067164 5.110732 6.667363 25 C 6.971883 4.997425 6.157334 4.057015 2.084031 26 C 4.692073 8.702151 12.365378 6.453568 7.744224 27 C 4.963278 8.061904 11.001169 4.868413 6.839243 28 C 6.063134 9.975440 13.460105 7.382266 8.797202 29 C 6.277401 9.420194 12.212838 6.039046 8.009033 30 C 6.748275 10.302327 13.394787 7.207569 8.919330 31 C 8.171017 11.690724 14.647377 8.436548 10.174466 32 H 2.788263 2.391672 6.061363 3.296071 4.032759 33 H 3.236413 3.872142 7.397190 2.524860 2.072513 34 H 3.184868 2.297663 6.429437 3.339643 2.055361 35 H 4.387082 4.973745 6.909576 2.511037 5.181761 36 H 4.820555 3.958858 5.425084 3.093367 5.111905 37 H 3.909404 4.666637 7.042112 3.831604 5.900306 38 H 5.131366 4.526870 6.302171 0.971619 2.522116 39 H 6.390616 4.478994 4.486488 2.329599 3.891854 40 H 6.939267 2.573524 2.603329 5.817729 4.983263 41 H 8.299054 5.180618 2.589147 4.749588 5.407678 42 H 5.648253 2.991872 5.848766 4.864052 2.123767 43 H 2.442405 6.800328 11.063269 6.058217 6.587266 44 H 7.925053 5.990643 6.566228 4.655506 3.121623 45 H 4.420932 8.664442 12.603214 6.927696 7.920783 46 H 4.892848 7.454150 10.083431 3.981008 6.238976 47 H 6.759886 10.823903 14.448717 8.405736 9.670048 48 H 7.098056 9.902927 12.329531 6.221268 8.367806 6 7 8 9 10 6 N 0.000000 7 N 5.204608 0.000000 8 N 7.029268 2.251453 0.000000 9 N 7.589787 10.929777 13.017143 0.000000 10 C 3.206499 2.955238 4.402023 10.345340 0.000000 11 C 2.479903 4.452421 5.824922 10.010621 1.553470 12 C 3.579130 2.420420 3.594077 10.434237 1.543459 13 C 4.636361 3.280764 4.147307 11.761375 1.526424 14 C 2.980848 5.377143 6.881357 10.012657 2.539452 15 C 1.295315 4.924719 6.456565 8.845566 2.526197 16 C 5.505578 4.074023 4.245941 12.878035 2.557923 17 C 5.434305 3.597782 4.517360 12.114588 2.540627 18 C 1.375832 6.065495 7.817590 6.845010 4.390065 19 C 6.827076 4.960042 4.705872 14.160820 3.846157 20 C 6.769092 4.564870 4.953216 13.458432 3.829782 21 C 6.084143 2.197317 1.321159 12.486298 3.520859 22 C 2.309397 6.452858 7.903236 7.752067 4.739294 23 C 7.345304 5.139996 5.021171 14.398213 4.310252 24 C 2.448622 6.839878 8.752311 5.378738 5.506443 25 C 6.510228 1.320294 1.352130 12.080283 4.057665 26 C 3.734685 7.966496 9.785527 4.820147 6.773420 27 C 2.820814 6.752709 8.847760 4.820408 5.596257 28 C 4.865490 8.866538 10.774062 3.501956 7.878141 29 C 4.202283 7.789489 9.926792 3.501656 6.887880 30 C 5.056263 8.790759 10.842686 2.586242 7.931837 31 C 6.448704 9.944449 12.022000 1.159586 9.251701 32 H 3.318632 4.916710 5.905603 10.905245 2.132780 33 H 3.019129 2.715411 4.195959 9.467084 2.150704 34 H 3.978846 3.295432 3.911168 11.035976 2.194122 35 H 2.728371 5.317766 7.084855 9.208620 2.809915 36 H 4.013552 5.452074 6.765709 10.960591 2.750904 37 H 3.219064 6.383886 7.831083 10.051010 3.485432 38 H 3.790819 2.022655 4.123604 9.719066 1.926981 39 H 5.191960 3.546488 4.890469 11.396067 2.708410 40 H 7.568952 5.763551 5.188143 15.011819 4.704356 41 H 7.498668 5.171927 5.592003 13.846746 4.699461 42 H 6.387690 3.221641 2.148696 13.043240 3.915982 43 H 3.348770 7.282202 8.627434 7.722160 5.747040 44 H 7.240183 2.096560 2.144318 12.328339 4.891204 45 H 4.095046 8.302611 9.955649 5.620067 7.044236 46 H 2.439312 6.070789 8.223538 5.636783 4.841446 47 H 5.828653 9.780368 11.618965 3.483953 8.844161 48 H 4.828816 7.990433 10.192886 3.483500 7.232053 11 12 13 14 15 11 C 0.000000 12 C 2.538270 0.000000 13 C 2.516148 2.524382 0.000000 14 C 1.526017 3.890905 3.053878 0.000000 15 C 1.500173 2.876667 3.848339 2.482302 0.000000 16 C 3.166218 3.065170 1.390072 3.838220 4.484123 17 C 3.538672 3.648962 1.392210 3.573290 4.871561 18 C 3.660040 4.401499 5.861300 4.259338 2.213817 19 C 4.436963 4.368953 2.443200 4.849428 5.816465 20 C 4.712731 4.803829 2.431766 4.633094 6.126477 21 C 4.793316 2.523223 3.432310 5.994456 5.377178 22 C 3.901909 4.474046 6.137323 4.769756 2.429245 23 C 5.049990 5.066201 2.783844 5.155529 6.497264 24 C 4.920037 5.545466 6.994395 5.290162 3.574141 25 C 5.581901 3.464106 3.998214 6.491688 6.157282 26 C 6.148230 6.642009 8.275866 6.582628 4.716053 27 C 5.194223 5.858344 7.019212 5.293100 4.109441 28 C 7.334995 7.787839 9.378119 7.641146 5.960172 29 C 6.552638 7.128869 8.285231 6.557613 5.491148 30 C 7.512741 8.004961 9.386600 7.634174 6.288139 31 C 8.884454 9.334591 10.684515 8.932053 7.696548 32 H 1.090399 2.801881 2.632323 2.152493 2.108866 33 H 2.847039 1.088493 3.444006 4.169686 2.625807 34 H 2.715817 1.085470 2.893234 4.193717 3.015649 35 H 2.153327 4.161707 3.516826 1.086999 2.720655 36 H 2.163783 4.222156 2.678466 1.088681 3.432406 37 H 2.157581 4.687466 3.994214 1.088446 2.727144 38 H 3.217929 2.428230 2.676476 3.756492 3.736863 39 H 3.718734 3.897145 2.125242 3.561634 4.885982 40 H 5.153808 5.039871 3.415774 5.640005 6.466158 41 H 5.587928 5.716737 3.414004 5.323905 6.974929 42 H 4.944843 2.859051 3.758691 6.230536 5.517205 43 H 4.933334 5.330116 7.130689 5.814590 3.485155 44 H 6.436056 4.443752 4.779765 7.212189 7.011288 45 H 6.334670 6.772602 8.533170 6.911543 4.843301 46 H 4.540591 5.304057 6.188340 4.506077 3.702660 47 H 8.272259 8.666103 10.353212 8.624354 6.853511 48 H 7.012705 7.594195 8.542596 6.864654 6.119973 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619209 6.743745 0.000000 19 C 1.380354 2.780335 7.973485 0.000000 20 C 2.749486 1.388180 8.081504 2.421000 0.000000 21 C 3.411227 4.182054 6.837436 4.138640 4.803903 22 C 6.632002 7.218712 1.368586 7.986002 8.492544 23 C 2.357767 2.379759 8.595505 1.383267 1.382079 24 C 7.888498 7.715630 1.466495 9.231787 9.083906 25 C 4.525940 4.134972 7.348149 5.119624 4.765522 26 C 9.090176 9.062557 2.502833 10.451120 10.430096 27 C 8.093175 7.501545 2.474534 9.380397 8.865642 28 C 10.282672 10.052192 3.768504 11.633530 11.429617 29 C 9.409109 8.664366 3.750664 10.677789 10.015460 30 C 10.430329 9.878540 4.258799 11.741196 11.246267 31 C 11.773277 11.093276 5.685436 13.068094 12.448827 32 H 2.762544 3.831358 4.305311 3.980927 4.797650 33 H 4.117855 4.453426 3.632005 5.440120 5.703961 34 H 2.948164 4.200649 4.652212 4.234415 5.202582 35 H 4.557118 3.782203 4.045570 5.572215 4.940124 36 H 3.380252 2.937113 5.318558 4.155200 3.786867 37 H 4.559468 4.569060 4.300698 5.513013 5.517425 38 H 3.949024 2.841731 4.896217 4.994335 4.150302 39 H 3.343374 1.079619 6.517736 3.859912 2.142392 40 H 2.146495 3.859170 8.638268 1.078888 3.402965 41 H 3.828965 2.159402 8.837538 3.391558 1.079594 42 H 3.354043 4.695598 7.066717 4.018225 5.210724 43 H 7.544367 8.250346 2.210335 8.890059 9.512606 44 H 5.393401 4.647801 8.085996 5.858442 5.159891 45 H 9.205883 9.448167 2.733119 10.573880 10.793905 46 H 7.340231 6.554601 2.660499 8.578739 7.902915 47 H 11.206760 11.074424 4.640828 12.568395 12.452208 48 H 9.752102 8.752594 4.615232 10.962322 10.065371 21 22 23 24 25 21 C 0.000000 22 C 6.794828 0.000000 23 C 4.761476 8.801249 0.000000 24 C 7.897678 2.531737 9.738491 0.000000 25 C 2.087249 7.657541 5.201912 8.123919 0.000000 26 C 8.911952 3.017546 11.033362 1.399133 9.211088 27 C 8.144787 3.765027 9.693227 1.398744 8.035603 28 C 9.995828 4.397298 12.129999 2.417580 10.092629 29 C 9.315947 4.943854 10.919520 2.418359 9.028022 30 C 10.183167 5.202018 12.082843 2.792496 10.012844 31 C 11.438657 6.605197 13.347845 4.219152 11.126482 32 H 4.767308 4.221142 4.829863 5.677540 5.908265 33 H 3.238119 3.781284 6.088235 4.663547 3.880112 34 H 2.642253 4.407031 5.187310 5.938840 4.126770 35 H 6.316394 4.846925 5.700886 4.826868 6.494427 36 H 5.972376 5.788614 4.296163 6.344584 6.424880 37 H 6.863792 4.692645 5.909359 5.329457 7.510108 38 H 3.744388 5.590775 5.039674 5.600798 3.221266 39 H 4.667785 7.183093 3.362910 7.319405 4.212476 40 H 4.590497 8.503281 2.156439 9.960123 5.817924 41 H 5.634843 9.354100 2.137072 9.741059 5.273088 42 H 1.077113 6.822875 4.896304 8.239706 3.143658 43 H 7.510818 1.076284 9.768629 2.937793 8.441448 44 H 3.128141 8.504686 5.726841 8.733889 1.077067 45 H 8.998984 2.718868 11.276368 2.156666 9.516249 46 H 7.569943 4.027604 8.793647 2.139527 7.358991 47 H 10.825900 5.055025 13.115503 3.397024 10.980375 48 H 9.690887 5.882260 11.071101 3.398116 9.190905 26 27 28 29 30 26 C 0.000000 27 C 2.409109 0.000000 28 C 1.381122 2.782179 0.000000 29 C 2.783034 1.382006 2.421717 0.000000 30 C 2.404919 2.404219 1.399030 1.397794 0.000000 31 C 3.708766 3.708873 2.447008 2.446643 1.426656 32 H 6.798890 6.118561 8.060102 7.492991 8.367616 33 H 5.702990 5.019520 6.813329 6.250667 7.053936 34 H 6.926514 6.458858 8.164559 7.770858 8.541704 35 H 6.179481 4.576012 7.105040 5.757878 6.928367 36 H 7.654755 6.269182 8.695754 7.498873 8.631331 37 H 6.517871 5.458084 7.591164 6.698879 7.673585 38 H 6.893569 5.307895 7.760146 6.386396 7.542541 39 H 8.694937 6.927781 9.576787 7.998597 9.270932 40 H 11.122720 10.214127 12.353498 11.538808 12.548560 41 H 11.112808 9.389710 12.037539 10.459823 11.744349 42 H 9.189056 8.640653 10.351745 9.866851 10.664626 43 H 2.907810 4.307814 4.240803 5.305465 5.281120 44 H 9.823844 8.506231 10.604097 9.391078 10.408742 45 H 1.080613 3.394029 2.125300 3.863585 3.378793 46 H 3.383171 1.079578 3.861670 2.140775 3.386905 47 H 2.140085 3.862382 1.080215 3.399884 2.152197 48 H 3.863378 2.141610 3.400038 1.080355 2.150925 31 32 33 34 35 31 C 0.000000 32 H 9.764343 0.000000 33 H 8.372304 3.318456 0.000000 34 H 9.911775 2.561011 1.772581 0.000000 35 H 8.163817 3.051390 4.246981 4.686934 0.000000 36 H 9.900567 2.502259 4.720183 4.512602 1.770710 37 H 8.970884 2.478021 4.895066 4.821542 1.768283 38 H 8.715570 4.021776 2.545550 3.482439 3.454948 39 H 10.417548 4.279192 4.488049 4.651789 3.449036 40 H 13.901889 4.516221 6.118419 4.701563 6.455117 41 H 12.882430 5.766724 6.551530 6.203985 5.486544 42 H 11.966055 4.686005 3.630016 2.540444 6.708482 43 H 6.613979 5.154437 4.596515 5.166899 5.905053 44 H 11.435191 6.842516 4.767339 5.174751 7.103139 45 H 4.570222 6.834380 5.857698 6.893390 6.666059 46 H 4.584426 5.546686 4.583333 6.002895 3.685531 47 H 2.667837 8.937484 7.673644 8.976806 8.132725 48 H 2.667355 8.015648 6.771095 8.334005 5.953174 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935785 4.793008 0.000000 39 H 3.062971 4.609890 2.380250 0.000000 40 H 4.976398 6.180900 5.966138 4.938721 0.000000 41 H 4.437135 6.202096 4.704928 2.493162 4.286208 42 H 6.206859 6.988961 4.556982 5.337577 4.234746 43 H 6.830243 5.665602 6.565899 8.234544 9.341551 44 H 7.102229 8.264615 3.738072 4.568073 6.585489 45 H 7.990454 6.771033 7.381339 9.192142 11.158452 46 H 5.410923 4.801545 4.454184 5.926749 9.462290 47 H 9.691133 8.522505 8.767296 10.625010 13.251735 48 H 7.718624 7.074556 6.512848 7.983326 11.879004 41 42 43 44 45 41 H 0.000000 42 H 6.127902 0.000000 43 H 10.392984 7.469368 0.000000 44 H 5.467122 4.156406 9.292289 0.000000 45 H 11.550019 9.156874 2.243599 10.206073 0.000000 46 H 8.379828 8.124890 4.776834 7.802276 4.282165 47 H 13.082079 11.137007 4.688170 11.499399 2.448149 48 H 10.403719 10.326697 6.323734 9.446104 4.943908 46 47 48 46 H 0.000000 47 H 4.941884 0.000000 48 H 2.473489 4.291468 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901082 0.0620185 0.0603138 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3304657699 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2906503645 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.chk" B after Tr= 0.000001 0.000000 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1862. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3633 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1862. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 3314 2778. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000781 -0.000003008 -0.000001985 2 9 0.000000733 -0.000003543 -0.000000489 3 9 -0.000000721 -0.000000025 -0.000001003 4 8 -0.000001103 0.000002609 0.000000454 5 7 -0.000002038 -0.000001780 0.000003421 6 7 -0.000000069 0.000000010 -0.000000933 7 7 -0.000000312 0.000001622 0.000004827 8 7 -0.000000430 -0.000002171 0.000005574 9 7 -0.000000864 0.000004218 0.000000892 10 6 -0.000000757 -0.000001187 0.000000605 11 6 0.000000886 -0.000000664 -0.000002258 12 6 -0.000000323 -0.000003268 0.000000777 13 6 0.000000573 -0.000000074 -0.000000166 14 6 0.000000531 0.000001724 -0.000002499 15 6 0.000000779 -0.000001243 -0.000002047 16 6 0.000001407 -0.000001008 -0.000001166 17 6 0.000000160 0.000001503 0.000000621 18 6 0.000001479 -0.000000200 -0.000001321 19 6 -0.000001623 -0.000001902 -0.000001822 20 6 -0.000000130 0.000001605 -0.000000103 21 6 0.000000098 -0.000003100 0.000003583 22 6 -0.000000082 -0.000002839 -0.000001923 23 6 0.000001521 -0.000000124 0.000001123 24 6 -0.000000629 0.000000267 -0.000001581 25 6 -0.000001052 -0.000001614 0.000003074 26 6 -0.000000112 -0.000000023 -0.000001592 27 6 -0.000000210 0.000001961 0.000001081 28 6 -0.000000191 0.000000990 -0.000001707 29 6 0.000000530 0.000003488 -0.000000053 30 6 -0.000000206 0.000002216 0.000000544 31 6 0.000000705 0.000004946 -0.000001003 32 1 0.000000675 -0.000002075 -0.000002071 33 1 -0.000000143 -0.000001632 0.000001120 34 1 0.000000022 -0.000003014 0.000001295 35 1 0.000000238 0.000002135 -0.000002378 36 1 0.000000247 0.000001212 -0.000003453 37 1 0.000001003 0.000000521 -0.000004467 38 1 0.000000164 0.000001521 0.000001676 39 1 -0.000000273 0.000002508 0.000000268 40 1 0.000000756 -0.000002862 -0.000000961 41 1 -0.000000217 0.000002789 0.000000433 42 1 -0.000000521 -0.000004108 0.000003250 43 1 0.000000397 -0.000003344 -0.000001569 44 1 -0.000001620 0.000000705 0.000006318 45 1 0.000000389 -0.000001727 -0.000001124 46 1 -0.000000334 0.000002856 -0.000000713 47 1 0.000000137 0.000000332 -0.000000789 48 1 -0.000000251 0.000004795 0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006318 RMS 0.000001911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001381 RMS 0.000000339 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= -3.94D-10 DEPred=-3.41D-10 R= 1.16D+00 Trust test= 1.16D+00 RLast= 2.61D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00083 0.00257 0.00354 0.00512 0.00623 Eigenvalues --- 0.00760 0.00999 0.01346 0.01379 0.01589 Eigenvalues --- 0.01759 0.01854 0.01904 0.02109 0.02119 Eigenvalues --- 0.02180 0.02187 0.02214 0.02218 0.02227 Eigenvalues --- 0.02230 0.02240 0.02256 0.02259 0.02286 Eigenvalues --- 0.02289 0.02315 0.02319 0.02332 0.02352 Eigenvalues --- 0.02447 0.02477 0.02539 0.03038 0.03295 Eigenvalues --- 0.04028 0.04910 0.05024 0.05174 0.05574 Eigenvalues --- 0.05672 0.05744 0.05928 0.06183 0.06408 Eigenvalues --- 0.07443 0.07739 0.08331 0.09259 0.12765 Eigenvalues --- 0.15120 0.15411 0.15941 0.15976 0.15996 Eigenvalues --- 0.16000 0.16000 0.16003 0.16008 0.16012 Eigenvalues --- 0.16032 0.16055 0.16063 0.16612 0.17044 Eigenvalues --- 0.18058 0.19046 0.19924 0.21786 0.22221 Eigenvalues --- 0.22647 0.22753 0.23371 0.23704 0.23995 Eigenvalues --- 0.24425 0.24547 0.24729 0.24954 0.25062 Eigenvalues --- 0.25111 0.25596 0.25777 0.26745 0.27270 Eigenvalues --- 0.28386 0.29207 0.29562 0.29906 0.30977 Eigenvalues --- 0.32206 0.32962 0.33299 0.34501 0.34936 Eigenvalues --- 0.34977 0.35049 0.35245 0.35396 0.35916 Eigenvalues --- 0.35932 0.35957 0.35983 0.36032 0.36068 Eigenvalues --- 0.36162 0.36274 0.36381 0.36549 0.36602 Eigenvalues --- 0.37858 0.41565 0.41670 0.42185 0.42907 Eigenvalues --- 0.43510 0.45151 0.45250 0.46117 0.47101 Eigenvalues --- 0.47143 0.47345 0.48001 0.48123 0.48334 Eigenvalues --- 0.48813 0.49497 0.50336 0.52001 0.52913 Eigenvalues --- 0.53563 0.54661 0.55522 0.57423 0.62356 Eigenvalues --- 0.64396 0.66181 1.29191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-9.92691390D-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= 8.29388526D-04 Quartic linear search produced a step of -0.01090. Iteration 1 RMS(Cart)= 0.00004261 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 -0.00000 0.00000 0.00000 3.29415 R2 3.23189 -0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 0.00000 -0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 -0.00000 0.00000 0.00000 2.73099 R9 2.53000 -0.00000 -0.00000 0.00000 0.00000 2.53000 R10 2.44779 -0.00000 -0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 -0.00000 0.00000 0.00000 2.59995 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55515 0.00000 -0.00000 0.00000 0.00000 2.55516 R15 2.19130 -0.00000 -0.00000 0.00000 0.00000 2.19130 R16 2.93563 0.00000 -0.00000 0.00000 0.00000 2.93563 R17 2.91672 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 0.00000 -0.00000 -0.00000 2.06055 R22 2.05695 0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 0.00000 -0.00000 0.00000 0.00000 2.05124 R24 2.62685 -0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 -0.00000 0.00000 -0.00000 2.63089 R26 2.05413 -0.00000 -0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 -0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 -0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 -0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61400 -0.00000 -0.00000 -0.00000 -0.00000 2.61400 R35 2.03880 -0.00000 -0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 0.00000 -0.00000 0.00000 0.00000 2.61175 R37 2.04014 -0.00000 -0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 -0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 -0.00000 -0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 0.00000 -0.00000 0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 0.00000 -0.00000 0.00000 0.00000 2.61161 R46 2.04011 0.00000 -0.00000 0.00000 0.00000 2.04011 R47 2.64378 -0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 -0.00000 -0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 -0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86439 0.00000 -0.00000 0.00001 0.00001 1.86440 A3 2.09307 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A4 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A5 2.26836 0.00000 0.00000 0.00000 0.00000 2.26836 A6 1.95327 0.00000 -0.00000 0.00000 0.00000 1.95327 A7 1.79047 0.00000 0.00000 -0.00000 -0.00000 1.79047 A8 1.79172 0.00000 0.00000 -0.00000 -0.00000 1.79172 A9 1.87203 0.00000 0.00000 0.00000 0.00000 1.87203 A10 1.89699 -0.00000 -0.00000 -0.00000 -0.00000 1.89699 A11 1.92939 -0.00000 -0.00000 0.00000 0.00000 1.92939 A12 1.92145 0.00000 -0.00000 0.00000 0.00000 1.92145 A13 1.91218 -0.00000 0.00000 -0.00000 0.00000 1.91218 A14 1.93088 0.00000 -0.00000 -0.00000 -0.00000 1.93088 A15 1.93906 -0.00000 0.00000 -0.00000 -0.00000 1.93906 A16 1.94827 0.00000 0.00000 0.00000 0.00000 1.94827 A17 1.85395 0.00000 0.00000 -0.00000 -0.00000 1.85395 A18 1.92373 0.00000 0.00000 0.00000 0.00000 1.92373 A19 1.91262 -0.00000 -0.00000 -0.00000 -0.00000 1.91261 A20 1.88394 -0.00000 -0.00000 0.00000 0.00000 1.88394 A21 1.92836 -0.00000 -0.00000 -0.00000 -0.00000 1.92835 A22 1.90163 0.00000 0.00000 -0.00000 -0.00000 1.90163 A23 1.88101 0.00000 0.00000 0.00000 0.00000 1.88101 A24 1.89126 -0.00000 0.00000 -0.00000 -0.00000 1.89126 A25 1.95427 0.00000 -0.00000 0.00001 0.00001 1.95427 A26 1.90673 0.00000 0.00000 -0.00000 0.00000 1.90673 A27 2.13819 -0.00000 -0.00000 -0.00000 -0.00000 2.13819 A28 2.11118 0.00000 -0.00000 0.00000 0.00000 2.11118 A29 2.03382 0.00000 0.00000 -0.00000 -0.00000 2.03382 A30 1.91725 -0.00000 -0.00000 0.00000 0.00000 1.91725 A31 1.92999 0.00000 -0.00000 0.00000 0.00000 1.93000 A32 1.92164 0.00000 0.00000 -0.00000 -0.00000 1.92163 A33 1.90155 -0.00000 -0.00000 0.00000 0.00000 1.90155 A34 1.89801 -0.00000 0.00000 -0.00000 -0.00000 1.89801 A35 1.89487 -0.00000 0.00000 -0.00000 -0.00000 1.89487 A36 1.98688 0.00000 0.00000 -0.00000 -0.00000 1.98688 A37 2.11701 -0.00000 -0.00000 0.00000 0.00000 2.11701 A38 2.17928 0.00000 0.00000 -0.00000 -0.00000 2.17928 A39 2.07532 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0.00000 1.92422 A58 2.10740 -0.00000 0.00000 -0.00000 -0.00000 2.10740 A59 2.25156 0.00000 -0.00000 0.00000 0.00000 2.25156 A60 2.06723 0.00000 -0.00000 0.00000 0.00000 2.06724 A61 2.08310 -0.00000 -0.00000 -0.00000 -0.00000 2.08310 A62 2.13285 0.00000 0.00000 0.00000 0.00000 2.13285 A63 2.12396 0.00000 -0.00000 0.00000 0.00000 2.12396 A64 2.08456 -0.00000 0.00000 0.00000 0.00000 2.08457 A65 2.07466 -0.00000 0.00000 -0.00000 -0.00000 2.07466 A66 2.00363 -0.00000 -0.00000 0.00000 0.00000 2.00364 A67 2.12317 0.00000 0.00000 0.00000 0.00000 2.12317 A68 2.15637 -0.00000 0.00000 -0.00000 -0.00000 2.15637 A69 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A70 2.09974 -0.00000 -0.00000 0.00000 0.00000 2.09974 A71 2.07486 -0.00000 0.00000 -0.00000 -0.00000 2.07486 A72 2.10908 0.00000 -0.00000 0.00000 0.00000 2.10908 A73 2.07370 -0.00000 -0.00000 0.00000 0.00000 2.07370 A74 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A75 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A76 2.09970 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0.00025 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13903 -0.00000 0.00000 0.00000 0.00000 3.13903 D120 -0.00116 -0.00000 0.00000 0.00000 0.00000 -0.00116 D121 0.00057 0.00000 -0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 0.00000 -0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D124 -0.00141 0.00000 -0.00000 0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.136075D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747126 -1.563807 2.599332 2 9 0 -3.557628 -0.956609 1.729432 3 9 0 -6.923142 -0.957261 -1.513373 4 8 0 -0.782905 0.324089 -1.209777 5 7 0 -2.191435 1.985872 0.816344 6 7 0 1.565463 -1.040964 0.233156 7 7 0 -1.983746 2.729459 -0.291371 8 7 0 -3.807488 3.454276 0.812101 9 7 0 8.668242 0.759167 -1.745477 10 6 0 -1.504156 -0.181152 -0.113063 11 6 0 -0.862874 -1.542500 0.272636 12 6 0 -1.381587 0.814052 1.060312 13 6 0 -2.968664 -0.393857 -0.487147 14 6 0 -0.774668 -2.470208 -0.935793 15 6 0 0.493705 -1.360437 0.886694 16 6 0 -3.929637 -0.773771 0.442635 17 6 0 -3.407246 -0.212304 -1.795937 18 6 0 2.658683 -0.932252 1.061388 19 6 0 -5.260511 -0.969840 0.133264 20 6 0 -4.733926 -0.398494 -2.159662 21 6 0 -3.287234 2.421200 1.450497 22 6 0 2.399397 -1.179339 2.382277 23 6 0 -5.637034 -0.774483 -1.183358 24 6 0 3.956219 -0.572930 0.480103 25 6 0 -2.977940 3.597042 -0.246070 26 6 0 5.120872 -0.526448 1.254051 27 6 0 4.038293 -0.268117 -0.882555 28 6 0 6.333147 -0.183516 0.688112 29 6 0 5.245850 0.075428 -1.460245 30 6 0 6.401979 0.119885 -0.675887 31 6 0 7.652168 0.472730 -1.265699 32 1 0 -1.515935 -1.984393 1.025769 33 1 0 -0.339393 1.116153 1.146238 34 1 0 -1.705961 0.376723 1.999338 35 1 0 -0.102055 -2.047192 -1.677558 36 1 0 -1.756500 -2.606788 -1.385881 37 1 0 -0.393742 -3.443809 -0.632952 38 1 0 -1.027725 1.259996 -1.300234 39 1 0 -2.679626 0.076298 -2.539479 40 1 0 -5.971669 -1.260251 0.890836 41 1 0 -5.066818 -0.256781 -3.176826 42 1 0 -3.654479 1.967380 2.355676 43 1 0 3.074135 -1.158260 3.220532 44 1 0 -3.100093 4.356471 -1.000007 45 1 0 5.085354 -0.764243 2.307576 46 1 0 3.139063 -0.304070 -1.478863 47 1 0 7.227450 -0.151257 1.293130 48 1 0 5.300268 0.309931 -2.513438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433545 0.000000 3 F 8.724406 4.673593 0.000000 4 O 4.518236 4.240073 6.279851 0.000000 5 N 4.941094 3.370224 6.039757 2.975003 0.000000 6 N 2.557700 5.337791 8.666821 3.075753 4.859642 7 N 5.852005 4.488635 6.283536 2.841003 1.350218 8 N 7.008556 4.512187 5.880203 4.799392 2.183542 9 N 9.328325 12.825395 15.687296 9.476310 11.224986 10 C 3.786435 2.865810 5.650542 1.406503 2.456042 11 C 2.829500 3.118849 6.345012 2.384972 3.809212 12 C 3.543193 2.884115 6.361622 2.398288 1.445177 13 C 4.970134 2.361523 4.124132 2.411468 2.822460 14 C 3.954052 4.139960 6.358171 2.807709 4.993382 15 C 1.743190 4.157713 7.805926 2.977004 4.291003 16 C 5.210337 1.351912 3.580602 3.719903 3.282778 17 C 6.197077 3.606221 3.605042 2.741982 3.624111 18 C 2.533414 6.252151 9.921763 4.310581 5.665610 19 C 6.521195 2.334039 2.340067 4.850460 4.315328 20 C 7.351729 4.101247 2.350016 4.127345 4.583238 21 C 5.785859 3.400075 5.780861 4.212671 1.338819 22 C 1.710243 5.996829 10.106193 5.028936 5.791930 23 C 7.462525 3.583496 1.340295 4.976959 4.846702 24 C 3.971303 7.626659 11.067165 5.110737 6.667396 25 C 6.971858 4.997438 6.157301 4.056986 2.084031 26 C 4.692073 8.702148 12.365375 6.453561 7.744235 27 C 4.963278 8.061917 11.001177 4.868443 6.839315 28 C 6.063134 9.975442 13.460105 7.382266 8.797226 29 C 6.277402 9.420210 12.212847 6.039077 8.009111 30 C 6.748277 10.302338 13.394793 7.207586 8.919385 31 C 8.171019 11.690737 14.647384 8.436568 10.174528 32 H 2.788268 2.391650 6.061364 3.296071 4.032761 33 H 3.236386 3.872143 7.397184 2.524852 2.072511 34 H 3.184852 2.297671 6.429435 3.339643 2.055364 35 H 4.387090 4.973724 6.909569 2.511045 5.181762 36 H 4.820568 3.958829 5.425070 3.093370 5.111897 37 H 3.909431 4.666604 7.042097 3.831609 5.900305 38 H 5.131333 4.526878 6.302190 0.971618 2.522106 39 H 6.390615 4.478994 4.486487 2.329604 3.891832 40 H 6.939259 2.573526 2.603330 5.817729 4.983275 41 H 8.299052 5.180616 2.589148 4.749590 5.407655 42 H 5.648255 2.991868 5.848694 4.864031 2.123767 43 H 2.442402 6.800317 11.063264 6.058197 6.587254 44 H 7.925025 5.990659 6.566200 4.655477 3.121623 45 H 4.420932 8.664432 12.603209 6.927677 7.920768 46 H 4.892850 7.454169 10.083443 3.981059 6.239072 47 H 6.759886 10.823901 14.448714 8.405729 9.670059 48 H 7.098057 9.902948 12.329544 6.221313 8.367905 6 7 8 9 10 6 N 0.000000 7 N 5.204623 0.000000 8 N 7.029292 2.251454 0.000000 9 N 7.589791 10.929836 13.017244 0.000000 10 C 3.206509 2.955243 4.402000 10.345368 0.000000 11 C 2.479902 4.452425 5.824907 10.010625 1.553471 12 C 3.579158 2.420418 3.594077 10.434295 1.543458 13 C 4.636366 3.280777 4.147264 11.761396 1.526422 14 C 2.980838 5.377145 6.881325 10.012642 2.539451 15 C 1.295315 4.924718 6.456569 8.845570 2.526197 16 C 5.505578 4.074049 4.245916 12.878054 2.557920 17 C 5.434311 3.597783 4.517285 12.114608 2.540627 18 C 1.375833 6.065495 7.817617 6.845012 4.390070 19 C 6.827075 4.960072 4.705836 14.160836 3.846155 20 C 6.769095 4.564876 4.953130 13.458449 3.829781 21 C 6.084173 2.197318 1.321158 12.486393 3.520841 22 C 2.309396 6.452832 7.903244 7.752068 4.739285 23 C 7.345304 5.140016 5.021105 14.398229 4.310250 24 C 2.448623 6.839892 8.752357 5.378740 5.506453 25 C 6.510243 1.320293 1.352131 12.080369 4.057645 26 C 3.734687 7.966483 9.785555 4.820145 6.773420 27 C 2.820814 6.752771 8.847844 4.820412 5.596286 28 C 4.865492 8.866540 10.774107 3.501953 7.878147 29 C 4.202284 7.789557 9.926887 3.501660 6.887910 30 C 5.056265 8.790797 10.842762 2.586243 7.931857 31 C 6.448706 9.944495 12.022087 1.159586 9.251724 32 H 3.318630 4.916717 5.905589 10.905246 2.132781 33 H 3.019163 2.715396 4.195968 9.467151 2.150701 34 H 3.978875 3.295433 3.911174 11.036031 2.194126 35 H 2.728358 5.317770 7.084828 9.208603 2.809917 36 H 4.013543 5.452076 6.765662 10.960575 2.750900 37 H 3.219052 6.383889 7.831055 10.050983 3.485432 38 H 3.790821 2.022647 4.123579 9.719097 1.926985 39 H 5.191971 3.546478 4.890389 11.396089 2.708414 40 H 7.568949 5.763586 5.188125 15.011835 4.704353 41 H 7.498672 5.171926 5.591905 13.846761 4.699460 42 H 6.387724 3.221641 2.148696 13.043339 3.915962 43 H 3.348770 7.282168 8.627442 7.722163 5.747029 44 H 7.240194 2.096560 2.144317 12.328424 4.891187 45 H 4.095049 8.302569 9.955651 5.620063 7.044227 46 H 2.439312 6.070882 8.223640 5.636787 4.841488 47 H 5.828655 9.780353 11.618997 3.483947 8.844162 48 H 4.828816 7.990529 10.193004 3.483507 7.232091 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516148 2.524378 0.000000 14 C 1.526015 3.890906 3.053872 0.000000 15 C 1.500173 2.876676 3.848339 2.482302 0.000000 16 C 3.166209 3.065170 1.390071 3.838201 4.484118 17 C 3.538678 3.648953 1.392210 3.573296 4.871564 18 C 3.660040 4.401518 5.861302 4.259336 2.213818 19 C 4.436956 4.368952 2.443201 4.849409 5.816461 20 C 4.712735 4.803819 2.431765 4.633096 6.126479 21 C 4.793307 2.523224 3.432273 5.994434 5.377188 22 C 3.901908 4.474041 6.137316 4.769761 2.429244 23 C 5.049988 5.066195 2.783844 5.155519 6.497262 24 C 4.920037 5.545496 6.994400 5.290153 3.574142 25 C 5.581886 3.464103 3.998185 6.491660 6.157278 26 C 6.148231 6.642021 8.275865 6.582630 4.716054 27 C 5.194223 5.858406 7.019231 5.293074 4.109442 28 C 7.334996 7.787862 9.378121 7.641143 5.960173 29 C 6.552638 7.128933 8.285251 6.557587 5.491149 30 C 7.512743 8.005008 9.386613 7.634160 6.288141 31 C 8.884456 9.334642 10.684530 8.932037 7.696551 32 H 1.090399 2.801881 2.632326 2.152491 2.108866 33 H 2.847042 1.088493 3.444001 4.169689 2.625817 34 H 2.715826 1.085470 2.893236 4.193723 3.015663 35 H 2.153326 4.161712 3.516823 1.086999 2.720652 36 H 2.163783 4.222152 2.678456 1.088681 3.432406 37 H 2.157580 4.687469 3.994207 1.088447 2.727146 38 H 3.217931 2.428221 2.676488 3.756499 3.736853 39 H 3.718748 3.897138 2.125243 3.561652 4.885990 40 H 5.153797 5.039872 3.415774 5.639981 6.466151 41 H 5.587934 5.716726 3.414003 5.323912 6.974932 42 H 4.944833 2.859052 3.758647 6.230511 5.517219 43 H 4.933332 5.330105 7.130681 5.814596 3.485153 44 H 6.436041 4.443749 4.779740 7.212161 7.011281 45 H 6.334672 6.772592 8.533162 6.911557 4.843304 46 H 4.540590 5.304138 6.188368 4.506038 3.702661 47 H 8.272261 8.666114 10.353210 8.624356 6.853512 48 H 7.012704 7.594275 8.542623 6.864619 6.119974 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619209 6.743747 0.000000 19 C 1.380355 2.780336 7.973485 0.000000 20 C 2.749485 1.388180 8.081506 2.420999 0.000000 21 C 3.411203 4.181994 6.837468 4.138608 4.803836 22 C 6.631996 7.218707 1.368586 7.985997 8.492540 23 C 2.357766 2.379759 8.595505 1.383267 1.382079 24 C 7.888502 7.715635 1.466494 9.231790 9.083909 25 C 4.525931 4.134914 7.348161 5.119613 4.765463 26 C 9.090174 9.062555 2.502833 10.451118 10.430094 27 C 8.093189 7.501562 2.474533 9.380408 8.865655 28 C 10.282674 10.052193 3.768505 11.633532 11.429617 29 C 9.409125 8.664384 3.750664 10.677803 10.015474 30 C 10.430340 9.878551 4.258800 11.741205 11.246275 31 C 11.773290 11.093289 5.685437 13.068105 12.448837 32 H 2.762536 3.831368 4.305311 3.980921 4.797657 33 H 4.117854 4.453416 3.632027 5.440118 5.703951 34 H 2.948168 4.200647 4.652234 4.234417 5.202578 35 H 4.557105 3.782211 4.045564 5.572202 4.940128 36 H 3.380229 2.937118 5.318556 4.155177 3.786868 37 H 4.559445 4.569066 4.300698 5.512989 5.517426 38 H 3.949037 2.841745 4.896204 4.994353 4.150318 39 H 3.343374 1.079620 6.517742 3.859913 2.142391 40 H 2.146495 3.859171 8.638266 1.078888 3.402965 41 H 3.828963 2.159401 8.837539 3.391558 1.079594 42 H 3.354005 4.695534 7.066758 4.018173 5.210647 43 H 7.544359 8.250339 2.210336 8.890053 9.512600 44 H 5.393397 4.647747 8.086003 5.858438 5.159835 45 H 9.205876 9.448159 2.733120 10.573874 10.793899 46 H 7.340252 6.554626 2.660499 8.578756 7.902934 47 H 11.206758 11.074422 4.640828 12.568394 12.452205 48 H 9.752124 8.752619 4.615232 10.962340 10.065390 21 22 23 24 25 21 C 0.000000 22 C 6.794841 0.000000 23 C 4.761422 8.801244 0.000000 24 C 7.897726 2.531737 9.738492 0.000000 25 C 2.087249 7.657531 5.201877 8.123949 0.000000 26 C 8.911984 3.017546 11.033360 1.399133 9.211096 27 C 8.144869 3.765027 9.693237 1.398743 8.035676 28 C 9.995874 4.397300 12.129999 2.417581 10.092654 29 C 9.316039 4.943855 10.919532 2.418360 9.028107 30 C 10.183241 5.202019 12.082850 2.792498 10.012904 31 C 11.438739 6.605199 13.347854 4.219154 11.126552 32 H 4.767299 4.221144 4.829864 5.677539 5.908253 33 H 3.238130 3.781276 6.088229 4.663584 3.880111 34 H 2.642260 4.407033 5.187308 5.938871 4.126772 35 H 6.316377 4.846925 5.700879 4.826855 6.494402 36 H 5.972341 5.788619 4.296150 6.344575 6.424842 37 H 6.863773 4.692660 5.909345 5.329446 7.510083 38 H 3.744368 5.590743 5.039693 5.600795 3.221240 39 H 4.667726 7.183090 3.362910 7.319413 4.212406 40 H 4.590479 8.503275 2.156439 9.960124 5.817926 41 H 5.634769 9.354096 2.137072 9.741061 5.273016 42 H 1.077113 6.822901 4.896233 8.239762 3.143658 43 H 7.510830 1.076284 9.768623 2.937795 8.441436 44 H 3.128140 8.504671 5.726812 8.733914 1.077067 45 H 8.998992 2.718869 11.276362 2.156666 9.516230 46 H 7.570042 4.027605 8.793663 2.139527 7.359089 47 H 10.825935 5.055025 13.115500 3.397024 10.980385 48 H 9.690997 5.882261 11.071118 3.398116 9.191017 26 27 28 29 30 26 C 0.000000 27 C 2.409107 0.000000 28 C 1.381123 2.782177 0.000000 29 C 2.783033 1.382007 2.421715 0.000000 30 C 2.404920 2.404219 1.399029 1.397794 0.000000 31 C 3.708767 3.708874 2.447008 2.446643 1.426657 32 H 6.798891 6.118558 8.060103 7.492988 8.367615 33 H 5.703004 5.019596 6.813355 6.250744 7.053991 34 H 6.926530 6.458914 8.164584 7.770918 8.541749 35 H 6.179478 4.575982 7.105033 5.757849 6.928349 36 H 7.654757 6.269158 8.695751 7.498848 8.631316 37 H 6.517879 5.458045 7.591163 6.698838 7.673564 38 H 6.893547 5.307930 7.760134 6.386434 7.542556 39 H 8.694937 6.927803 9.576791 7.998619 9.270945 40 H 11.122718 10.214136 12.353500 11.538819 12.548568 41 H 11.112804 9.389721 12.037538 10.459834 11.744355 42 H 9.189100 8.640737 10.351802 9.866945 10.664707 43 H 2.907812 4.307816 4.240806 5.305469 5.281125 44 H 9.823845 8.506301 10.604115 9.391162 10.408799 45 H 1.080613 3.394027 2.125299 3.863585 3.378792 46 H 3.383169 1.079578 3.861669 2.140774 3.386905 47 H 2.140085 3.862381 1.080215 3.399882 2.152196 48 H 3.863377 2.141611 3.400036 1.080355 2.150925 31 32 33 34 35 31 C 0.000000 32 H 9.764343 0.000000 33 H 8.372364 3.318456 0.000000 34 H 9.911824 2.561018 1.772581 0.000000 35 H 8.163798 3.051389 4.246988 4.686943 0.000000 36 H 9.900551 2.502260 4.720182 4.512604 1.770710 37 H 8.970859 2.478017 4.895072 4.821548 1.768282 38 H 8.715590 4.021778 2.545529 3.482434 3.454958 39 H 10.417564 4.279208 4.488040 4.651789 3.449057 40 H 13.901899 4.516210 6.118420 4.701566 6.455098 41 H 12.882438 5.766734 6.551518 6.203980 5.486552 42 H 11.966144 4.685994 3.630031 2.540452 6.708464 43 H 6.613984 5.154437 4.596501 5.166895 5.905054 44 H 11.435259 6.842505 4.767336 5.174753 7.103113 45 H 4.570222 6.834384 5.857685 6.893386 6.666067 46 H 4.584427 5.546682 4.583432 6.002967 3.685485 47 H 2.667836 8.937485 7.673657 8.976821 8.132723 48 H 2.667356 8.015643 6.771189 8.334077 5.953135 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935794 4.793014 0.000000 39 H 3.062989 4.609909 2.380263 0.000000 40 H 4.976369 6.180868 5.966156 4.938722 0.000000 41 H 4.437142 6.202103 4.704943 2.493159 4.286208 42 H 6.206818 6.988940 4.556963 5.337517 4.234705 43 H 6.830250 5.665619 6.565861 8.234538 9.341544 44 H 7.102191 8.264589 3.738048 4.568003 6.585499 45 H 7.990467 6.771061 7.381298 9.192136 11.158446 46 H 5.410887 4.801483 4.454249 5.926781 9.462304 47 H 9.691134 8.522514 8.767273 10.625009 13.251733 48 H 7.718589 7.074499 6.512909 7.983356 11.879020 41 42 43 44 45 41 H 0.000000 42 H 6.127820 0.000000 43 H 10.392977 7.469394 0.000000 44 H 5.467051 4.156405 9.292271 0.000000 45 H 11.550012 9.156897 2.243599 10.206045 0.000000 46 H 8.379845 8.124986 4.776837 7.802373 4.282164 47 H 13.082074 11.137056 4.688172 11.499402 2.448148 48 H 10.403736 10.326805 6.323738 9.446218 4.943907 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291466 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901106 0.0620182 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3312093181 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2913938486 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.chk" B after Tr= 0.000001 -0.000004 -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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2998. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2427 927. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2998. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3632 238. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000222 -0.000003098 -0.000002377 2 9 0.000000288 -0.000003431 -0.000000536 3 9 -0.000000482 0.000000020 -0.000000879 4 8 -0.000000469 0.000001859 -0.000000110 5 7 -0.000000666 -0.000001405 0.000004533 6 7 0.000000064 -0.000000140 -0.000000752 7 7 -0.000002724 -0.000000941 0.000002829 8 7 -0.000000942 -0.000003225 0.000003726 9 7 -0.000001179 0.000004732 0.000000731 10 6 -0.000000272 -0.000001082 0.000000648 11 6 0.000000599 -0.000000204 -0.000001965 12 6 0.000000267 -0.000002151 0.000001720 13 6 0.000000050 -0.000000208 -0.000000539 14 6 0.000000536 0.000001147 -0.000002822 15 6 0.000001031 -0.000000757 -0.000002094 16 6 0.000000909 -0.000001424 -0.000000735 17 6 0.000000110 0.000001478 0.000000424 18 6 0.000000523 -0.000000212 -0.000001356 19 6 -0.000000928 -0.000001747 -0.000001377 20 6 -0.000000094 0.000001398 -0.000000056 21 6 0.000000343 -0.000003608 0.000003663 22 6 0.000000535 -0.000002996 -0.000001402 23 6 0.000001101 0.000000007 0.000000410 24 6 -0.000000098 0.000000336 -0.000001469 25 6 0.000000204 0.000001780 0.000005763 26 6 0.000000541 -0.000000026 -0.000001496 27 6 -0.000000150 0.000002246 -0.000000220 28 6 -0.000000626 0.000000790 -0.000000962 29 6 0.000000197 0.000003348 0.000000504 30 6 -0.000000252 0.000002831 -0.000000316 31 6 0.000000876 0.000003859 -0.000000462 32 1 0.000000677 -0.000002088 -0.000002039 33 1 -0.000000113 -0.000001666 0.000001435 34 1 -0.000000062 -0.000003067 0.000000784 35 1 0.000000275 0.000002245 -0.000002515 36 1 0.000000457 0.000001240 -0.000003319 37 1 0.000000943 0.000000639 -0.000004561 38 1 -0.000000268 0.000001487 0.000001834 39 1 -0.000000149 0.000002626 0.000000507 40 1 0.000000707 -0.000002865 -0.000000885 41 1 -0.000000388 0.000002796 0.000000350 42 1 -0.000000712 -0.000004129 0.000003208 43 1 0.000000628 -0.000003271 -0.000001680 44 1 -0.000001530 0.000000557 0.000006182 45 1 0.000000359 -0.000001751 -0.000001066 46 1 -0.000000207 0.000002855 -0.000000593 47 1 0.000000208 0.000000331 -0.000000698 48 1 -0.000000340 0.000004883 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006182 RMS 0.000001883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001126 RMS 0.000000267 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= -5.96D-11 DEPred=-1.14D-10 R= 5.24D-01 Trust test= 5.24D-01 RLast= 1.60D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00088 0.00243 0.00307 0.00450 0.00630 Eigenvalues --- 0.00754 0.01000 0.01342 0.01378 0.01597 Eigenvalues --- 0.01735 0.01858 0.01906 0.02109 0.02119 Eigenvalues --- 0.02180 0.02188 0.02204 0.02221 0.02226 Eigenvalues --- 0.02233 0.02239 0.02256 0.02259 0.02285 Eigenvalues --- 0.02289 0.02315 0.02319 0.02331 0.02353 Eigenvalues --- 0.02456 0.02498 0.02539 0.03283 0.03968 Eigenvalues --- 0.04907 0.05024 0.05153 0.05200 0.05568 Eigenvalues --- 0.05682 0.05744 0.05926 0.06234 0.06499 Eigenvalues --- 0.07457 0.07900 0.08341 0.09303 0.12714 Eigenvalues --- 0.15109 0.15414 0.15973 0.15981 0.15998 Eigenvalues --- 0.16000 0.16000 0.16002 0.16008 0.16016 Eigenvalues --- 0.16048 0.16055 0.16152 0.16464 0.17066 Eigenvalues --- 0.18158 0.19012 0.20053 0.21714 0.22188 Eigenvalues --- 0.22646 0.22732 0.23295 0.23707 0.23974 Eigenvalues --- 0.24362 0.24545 0.24691 0.24952 0.25074 Eigenvalues --- 0.25155 0.25566 0.25777 0.26798 0.27541 Eigenvalues --- 0.28395 0.29274 0.29496 0.29764 0.31455 Eigenvalues --- 0.32146 0.32884 0.33394 0.34547 0.34940 Eigenvalues --- 0.34978 0.35031 0.35284 0.35411 0.35910 Eigenvalues --- 0.35934 0.35960 0.36015 0.36050 0.36087 Eigenvalues --- 0.36163 0.36221 0.36383 0.36558 0.36596 Eigenvalues --- 0.37592 0.41479 0.41816 0.42201 0.42913 Eigenvalues --- 0.43515 0.45151 0.45525 0.46119 0.46906 Eigenvalues --- 0.47153 0.47341 0.47890 0.48132 0.48315 Eigenvalues --- 0.48710 0.49605 0.49958 0.51424 0.52855 Eigenvalues --- 0.53515 0.54044 0.55698 0.57472 0.61707 Eigenvalues --- 0.64886 0.66431 1.29114 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-6.94329069D-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= 8.82601451D-04 Quartic linear search produced a step of -0.32432. Iteration 1 RMS(Cart)= 0.00004131 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 -0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 0.00000 -0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 -0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 -0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 -0.00000 0.00000 0.00000 2.73099 R9 2.53000 -0.00000 -0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 -0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 -0.00000 0.00000 -0.00000 2.59995 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 -0.00000 -0.00000 0.00000 0.00000 2.55516 R15 2.19130 -0.00000 -0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 -0.00000 -0.00000 0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R22 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 -0.00000 -0.00000 0.00000 0.00000 2.05124 R24 2.62685 -0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 -0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 0.00000 -0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 -0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 -0.00000 0.00000 0.00000 2.60849 R30 2.62328 0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 0.00000 -0.00000 0.00000 0.00000 2.04019 R32 2.58625 0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 -0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61400 -0.00000 0.00000 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1.86440 0.00000 -0.00000 0.00000 0.00000 1.86440 A3 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A4 1.91285 -0.00000 -0.00000 -0.00000 -0.00000 1.91285 A5 2.26836 0.00000 -0.00000 0.00000 0.00000 2.26836 A6 1.95327 0.00000 -0.00000 0.00000 -0.00000 1.95327 A7 1.79047 0.00000 0.00000 0.00000 0.00000 1.79047 A8 1.79172 0.00000 0.00000 0.00000 0.00000 1.79172 A9 1.87203 0.00000 -0.00000 0.00000 0.00000 1.87204 A10 1.89699 0.00000 0.00000 -0.00000 -0.00000 1.89699 A11 1.92939 -0.00000 -0.00000 -0.00000 -0.00000 1.92939 A12 1.92145 -0.00000 -0.00000 0.00000 0.00000 1.92145 A13 1.91218 0.00000 -0.00000 0.00000 0.00000 1.91218 A14 1.93088 0.00000 0.00000 0.00000 0.00000 1.93088 A15 1.93906 -0.00000 0.00000 -0.00000 -0.00000 1.93906 A16 1.94827 -0.00000 -0.00000 -0.00000 -0.00000 1.94827 A17 1.85395 0.00000 0.00000 0.00000 0.00000 1.85395 A18 1.92373 0.00000 -0.00000 0.00000 0.00000 1.92373 A19 1.91261 -0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.88394 -0.00000 -0.00000 -0.00000 -0.00000 1.88394 A21 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A22 1.90163 0.00000 0.00000 -0.00000 -0.00000 1.90162 A23 1.88101 -0.00000 -0.00000 0.00000 0.00000 1.88101 A24 1.89126 -0.00000 0.00000 -0.00000 -0.00000 1.89125 A25 1.95427 0.00000 -0.00000 0.00000 0.00000 1.95428 A26 1.90673 0.00000 -0.00000 0.00000 0.00000 1.90673 A27 2.13819 0.00000 0.00000 -0.00000 0.00000 2.13819 A28 2.11118 -0.00000 -0.00000 0.00000 -0.00000 2.11118 A29 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 A30 1.91725 -0.00000 -0.00000 -0.00000 -0.00000 1.91725 A31 1.93000 0.00000 -0.00000 0.00000 0.00000 1.93000 A32 1.92163 0.00000 0.00000 0.00000 0.00000 1.92164 A33 1.90155 -0.00000 -0.00000 -0.00000 -0.00000 1.90154 A34 1.89801 -0.00000 0.00000 -0.00000 -0.00000 1.89801 A35 1.89487 -0.00000 0.00000 -0.00000 -0.00000 1.89487 A36 1.98688 0.00000 0.00000 0.00000 0.00000 1.98688 A37 2.11701 -0.00000 -0.00000 -0.00000 -0.00000 2.11701 A38 2.17928 0.00000 0.00000 0.00000 0.00000 2.17928 A39 2.07532 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0.00000 -0.00000 1.92422 A58 2.10740 0.00000 0.00000 -0.00000 0.00000 2.10740 A59 2.25156 0.00000 -0.00000 0.00000 -0.00000 2.25156 A60 2.06724 0.00000 -0.00000 0.00000 0.00000 2.06724 A61 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A62 2.13285 0.00000 -0.00000 0.00000 0.00000 2.13285 A63 2.12396 0.00000 -0.00000 0.00000 0.00000 2.12397 A64 2.08457 0.00000 -0.00000 -0.00000 -0.00000 2.08456 A65 2.07466 -0.00000 0.00000 -0.00000 -0.00000 2.07466 A66 2.00364 -0.00000 -0.00000 -0.00000 -0.00000 2.00363 A67 2.12317 0.00000 -0.00000 0.00000 0.00000 2.12317 A68 2.15637 0.00000 0.00000 -0.00000 -0.00000 2.15637 A69 2.10857 0.00000 -0.00000 0.00000 0.00000 2.10857 A70 2.09974 -0.00000 -0.00000 -0.00000 -0.00000 2.09974 A71 2.07486 -0.00000 0.00000 0.00000 0.00000 2.07486 A72 2.10908 -0.00000 -0.00000 0.00000 -0.00000 2.10908 A73 2.07370 0.00000 -0.00000 -0.00000 -0.00000 2.07370 A74 2.10040 0.00000 0.00000 -0.00000 0.00000 2.10040 A75 2.09040 0.00000 -0.00000 0.00000 0.00000 2.09040 A76 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0.00000 0.00000 0.00000 -0.83355 D46 -2.91570 0.00000 -0.00000 0.00001 0.00000 -2.91570 D47 1.26331 0.00000 -0.00000 0.00000 0.00000 1.26332 D48 -3.04025 0.00000 0.00000 0.00000 0.00000 -3.04024 D49 0.10094 0.00000 0.00000 -0.00000 0.00000 0.10094 D50 1.18350 -0.00000 0.00000 -0.00000 0.00000 1.18350 D51 -1.95851 -0.00000 0.00000 -0.00000 0.00000 -1.95850 D52 -0.93802 0.00000 0.00000 -0.00000 0.00000 -0.93802 D53 2.20316 0.00000 0.00001 -0.00001 -0.00000 2.20316 D54 1.12639 -0.00000 -0.00000 -0.00000 -0.00000 1.12639 D55 -0.97304 -0.00000 -0.00000 -0.00000 -0.00000 -0.97305 D56 -3.06701 -0.00000 -0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04258 -0.00000 -0.00000 -0.00000 -0.00000 -1.04259 D58 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14116 D59 1.04720 -0.00000 -0.00000 -0.00000 -0.00000 1.04720 D60 -3.11347 0.00000 -0.00000 -0.00000 -0.00000 -3.11347 D61 1.07028 0.00000 -0.00000 -0.00000 -0.00000 1.07028 D62 -1.02368 0.00000 -0.00000 -0.00000 -0.00000 -1.02369 D63 1.84452 0.00000 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-0.00000 0.00025 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13903 0.00000 -0.00000 -0.00000 -0.00000 3.13903 D120 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D122 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 D124 -0.00141 -0.00000 -0.00000 -0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000274 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-6.526129D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747129 -1.563812 2.599345 2 9 0 -3.557632 -0.956592 1.729441 3 9 0 -6.923138 -0.957257 -1.513374 4 8 0 -0.782902 0.324072 -1.209775 5 7 0 -2.191426 1.985874 0.816329 6 7 0 1.565461 -1.040968 0.233168 7 7 0 -1.983726 2.729456 -0.291389 8 7 0 -3.807484 3.454271 0.812053 9 7 0 8.668222 0.759203 -1.745486 10 6 0 -1.504153 -0.181160 -0.113057 11 6 0 -0.862875 -1.542506 0.272652 12 6 0 -1.381581 0.814054 1.060309 13 6 0 -2.968660 -0.393862 -0.487142 14 6 0 -0.774675 -2.470224 -0.935769 15 6 0 0.493704 -1.360442 0.886707 16 6 0 -3.929637 -0.773763 0.442641 17 6 0 -3.407239 -0.212317 -1.795934 18 6 0 2.658683 -0.932257 1.061397 19 6 0 -5.260512 -0.969829 0.133269 20 6 0 -4.733919 -0.398505 -2.159661 21 6 0 -3.287236 2.421200 1.450461 22 6 0 2.399400 -1.179345 2.382286 23 6 0 -5.637031 -0.774482 -1.183355 24 6 0 3.956215 -0.572930 0.480107 25 6 0 -2.977916 3.597044 -0.246101 26 6 0 5.120884 -0.526517 1.254035 27 6 0 4.038269 -0.268042 -0.882534 28 6 0 6.333155 -0.183576 0.688092 29 6 0 5.245821 0.075513 -1.460228 30 6 0 6.401967 0.119903 -0.675889 31 6 0 7.652151 0.472758 -1.265705 32 1 0 -1.515935 -1.984392 1.025791 33 1 0 -0.339386 1.116152 1.146230 34 1 0 -1.705956 0.376735 1.999340 35 1 0 -0.102064 -2.047214 -1.677540 36 1 0 -1.756509 -2.606808 -1.385853 37 1 0 -0.393747 -3.443823 -0.632923 38 1 0 -1.027710 1.259982 -1.300234 39 1 0 -2.679615 0.076274 -2.539478 40 1 0 -5.971672 -1.260231 0.890842 41 1 0 -5.066808 -0.256798 -3.176826 42 1 0 -3.654496 1.967382 2.355636 43 1 0 3.074138 -1.158259 3.220541 44 1 0 -3.100061 4.356470 -1.000042 45 1 0 5.085381 -0.764378 2.307547 46 1 0 3.139027 -0.303943 -1.478827 47 1 0 7.227470 -0.151371 1.293095 48 1 0 5.300224 0.310076 -2.513407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433556 0.000000 3 F 8.724412 4.673594 0.000000 4 O 4.518240 4.240073 6.279847 0.000000 5 N 4.941105 3.370223 6.039755 2.975000 0.000000 6 N 2.557700 5.337793 8.666818 3.075749 4.859635 7 N 5.852013 4.488639 6.283541 2.841000 1.350219 8 N 7.008571 4.512177 5.880178 4.799379 2.183542 9 N 9.328326 12.825388 15.687276 9.476290 11.224952 10 C 3.786439 2.865810 5.650541 1.406504 2.456041 11 C 2.829499 3.118853 6.345014 2.384974 3.809212 12 C 3.543202 2.884116 6.361622 2.398287 1.445177 13 C 4.970138 2.361523 4.124132 2.411466 2.822458 14 C 3.954049 4.139961 6.358168 2.807711 4.993380 15 C 1.743189 4.157718 7.805928 2.977004 4.291003 16 C 5.210344 1.351913 3.580603 3.719901 3.282776 17 C 6.197078 3.606221 3.605042 2.741977 3.624108 18 C 2.533414 6.252155 9.921762 4.310579 5.665607 19 C 6.521203 2.334039 2.340068 4.850458 4.315326 20 C 7.351731 4.101246 2.350016 4.127339 4.583235 21 C 5.785875 3.400062 5.780837 4.212659 1.338818 22 C 1.710242 5.996837 10.106197 5.028938 5.791935 23 C 7.462530 3.583496 1.340296 4.976955 4.846699 24 C 3.971303 7.626659 11.067159 5.110729 6.667384 25 C 6.971868 4.997443 6.157306 4.056981 2.084033 26 C 4.692076 8.702162 12.365378 6.453569 7.744260 27 C 4.963275 8.061899 11.001155 4.868406 6.839252 28 C 6.063136 9.975451 13.460102 7.382268 8.797240 29 C 6.277400 9.420192 12.212822 6.039041 8.009047 30 C 6.748277 10.302333 13.394778 7.207569 8.919358 31 C 8.171020 11.690731 14.647367 8.436549 10.174497 32 H 2.788265 2.391657 6.061370 3.296073 4.032763 33 H 3.236397 3.872146 7.397183 2.524848 2.072511 34 H 3.184863 2.297676 6.429439 3.339644 2.055365 35 H 4.387089 4.973723 6.909559 2.511043 5.181757 36 H 4.820564 3.958827 5.425066 3.093375 5.111896 37 H 3.909424 4.666610 7.042099 3.831610 5.900304 38 H 5.131333 4.526880 6.302194 0.971618 2.522100 39 H 6.390614 4.478994 4.486487 2.329599 3.891829 40 H 6.939267 2.573525 2.603332 5.817726 4.983273 41 H 8.299054 5.180616 2.589146 4.749584 5.407651 42 H 5.648276 2.991843 5.848655 4.864019 2.123767 43 H 2.442402 6.800325 11.063267 6.058198 6.587258 44 H 7.925035 5.990666 6.566211 4.655475 3.121625 45 H 4.420936 8.664458 12.603221 6.927700 7.920829 46 H 4.892844 7.454138 10.083411 3.980994 6.238968 47 H 6.759889 10.823918 14.448717 8.405740 9.670094 48 H 7.098053 9.902920 12.329509 6.221260 8.367811 6 7 8 9 10 6 N 0.000000 7 N 5.204612 0.000000 8 N 7.029284 2.251452 0.000000 9 N 7.589789 10.929789 13.017205 0.000000 10 C 3.206505 2.955246 4.401991 10.345352 0.000000 11 C 2.479902 4.452427 5.824900 10.010622 1.553471 12 C 3.579151 2.420419 3.594077 10.434272 1.543458 13 C 4.636362 3.280782 4.147248 11.761378 1.526421 14 C 2.980843 5.377146 6.881313 10.012649 2.539450 15 C 1.295315 4.924717 6.456568 8.845568 2.526197 16 C 5.505577 4.074053 4.245899 12.878041 2.557919 17 C 5.434304 3.597787 4.517263 12.114584 2.540626 18 C 1.375832 6.065487 7.817616 6.845012 4.390067 19 C 6.827075 4.960078 4.705816 14.160823 3.846155 20 C 6.769089 4.564881 4.953105 13.458425 3.829779 21 C 6.084167 2.197317 1.321159 12.486364 3.520832 22 C 2.309396 6.452833 7.903255 7.752070 4.739287 23 C 7.345300 5.140021 5.021080 14.398209 4.310249 24 C 2.448621 6.839872 8.752346 5.378741 5.506446 25 C 6.510232 1.320293 1.352131 12.080315 4.057647 26 C 3.734684 7.966503 9.785590 4.820146 6.773428 27 C 2.820812 6.752693 8.847772 4.820413 5.596256 28 C 4.865489 8.866546 10.774129 3.501953 7.878150 29 C 4.202281 7.789477 9.926813 3.501661 6.887881 30 C 5.056263 8.790759 10.842733 2.586243 7.931844 31 C 6.448704 9.944451 12.022052 1.159586 9.251709 32 H 3.318630 4.916722 5.905586 10.905244 2.132782 33 H 3.019154 2.715391 4.195972 9.467124 2.150699 34 H 3.978871 3.295434 3.911176 11.036012 2.194127 35 H 2.728365 5.317766 7.084811 9.208611 2.809913 36 H 4.013548 5.452081 6.765647 10.960583 2.750901 37 H 3.219056 6.383890 7.831045 10.050995 3.485431 38 H 3.790809 2.022644 4.123567 9.719060 1.926987 39 H 5.191961 3.546483 4.890370 11.396061 2.708413 40 H 7.568949 5.763591 5.188107 15.011823 4.704352 41 H 7.498665 5.171930 5.591878 13.846734 4.699459 42 H 6.387722 3.221641 2.148696 13.043323 3.915949 43 H 3.348770 7.282168 8.627455 7.722167 5.747030 44 H 7.240182 2.096561 2.144317 12.328361 4.891191 45 H 4.095045 8.302627 9.955730 5.620064 7.044248 46 H 2.439311 6.070759 8.223522 5.636789 4.841438 47 H 5.828651 9.780382 11.619048 3.483947 8.844173 48 H 4.828814 7.990412 10.192890 3.483508 7.232049 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516148 2.524378 0.000000 14 C 1.526015 3.890905 3.053869 0.000000 15 C 1.500173 2.876676 3.848338 2.482302 0.000000 16 C 3.166211 3.065170 1.390071 3.838200 4.484121 17 C 3.538677 3.648952 1.392209 3.573292 4.871562 18 C 3.660039 4.401515 5.861299 4.259338 2.213818 19 C 4.436958 4.368953 2.443201 4.849408 5.816464 20 C 4.712734 4.803818 2.431764 4.633092 6.126478 21 C 4.793300 2.523224 3.432255 5.994422 5.377188 22 C 3.901907 4.474045 6.137318 4.769760 2.429244 23 C 5.049988 5.066194 2.783844 5.155516 6.497263 24 C 4.920035 5.545487 6.994393 5.290156 3.574140 25 C 5.581888 3.464105 3.998189 6.491660 6.157278 26 C 6.148229 6.642041 8.275870 6.582618 4.716053 27 C 5.194220 5.858356 7.019203 5.293096 4.109439 28 C 7.334993 7.787872 9.378121 7.641134 5.960171 29 C 6.552635 7.128885 8.285223 6.557607 5.491146 30 C 7.512739 8.004989 9.386598 7.634165 6.288139 31 C 8.884453 9.334621 10.684513 8.932044 7.696549 32 H 1.090399 2.801882 2.632330 2.152491 2.108864 33 H 2.847041 1.088493 3.443999 4.169687 2.625816 34 H 2.715828 1.085470 2.893239 4.193725 3.015666 35 H 2.153325 4.161710 3.516815 1.086999 2.720654 36 H 2.163783 4.222152 2.678455 1.088682 3.432407 37 H 2.157581 4.687469 3.994207 1.088447 2.727146 38 H 3.217932 2.428218 2.676492 3.756502 3.736849 39 H 3.718745 3.897137 2.125243 3.561647 4.885986 40 H 5.153799 5.039872 3.415774 5.639980 6.466154 41 H 5.587933 5.716724 3.414003 5.323908 6.974929 42 H 4.944824 2.859053 3.758621 6.230495 5.517222 43 H 4.933332 5.330108 7.130682 5.814596 3.485153 44 H 6.436045 4.443752 4.779748 7.212164 7.011281 45 H 6.334669 6.772640 8.533180 6.911532 4.843302 46 H 4.540587 5.304057 6.188325 4.506079 3.702657 47 H 8.272257 8.666141 10.353218 8.624340 6.853510 48 H 7.012701 7.594205 8.542583 6.864649 6.119971 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619210 6.743742 0.000000 19 C 1.380356 2.780336 7.973486 0.000000 20 C 2.749484 1.388180 8.081501 2.420999 0.000000 21 C 3.411183 4.181973 6.837470 4.138586 4.803812 22 C 6.632000 7.218706 1.368586 7.986002 8.492539 23 C 2.357765 2.379759 8.595503 1.383266 1.382079 24 C 7.888498 7.715624 1.466493 9.231786 9.083899 25 C 4.525935 4.134916 7.348154 5.119619 4.765466 26 C 9.090183 9.062555 2.502832 10.451126 10.430093 27 C 8.093168 7.501532 2.474532 9.380388 8.865627 28 C 10.282678 10.052188 3.768504 11.633535 11.429611 29 C 9.409103 8.664352 3.750663 10.677781 10.015444 30 C 10.430330 9.878531 4.258800 11.741195 11.246256 31 C 11.773278 11.093267 5.685438 13.068093 12.448815 32 H 2.762543 3.831372 4.305310 3.980928 4.797662 33 H 4.117854 4.453412 3.632024 5.440118 5.703947 34 H 2.948172 4.200649 4.652233 4.234422 5.202580 35 H 4.557099 3.782200 4.045569 5.572196 4.940117 36 H 3.380226 2.937118 5.318559 4.155174 3.786866 37 H 4.559449 4.569065 4.300699 5.512994 5.517425 38 H 3.949040 2.841749 4.896193 4.994357 4.150322 39 H 3.343374 1.079620 6.517734 3.859914 2.142391 40 H 2.146495 3.859172 8.638268 1.078888 3.402965 41 H 3.828962 2.159401 8.837533 3.391558 1.079593 42 H 3.353972 4.695504 7.066767 4.018135 5.210612 43 H 7.544364 8.250337 2.210336 8.890059 9.512599 44 H 5.393405 4.647755 8.085994 5.858447 5.159844 45 H 9.205896 9.448170 2.733119 10.573893 10.793908 46 H 7.340216 6.554582 2.660497 8.578724 7.902895 47 H 11.206769 11.074423 4.640828 12.568403 12.452205 48 H 9.752090 8.752575 4.615231 10.962308 10.065348 21 22 23 24 25 21 C 0.000000 22 C 6.794855 0.000000 23 C 4.761398 8.801246 0.000000 24 C 7.897720 2.531738 9.738485 0.000000 25 C 2.087250 7.657535 5.201882 8.123929 0.000000 26 C 8.912020 3.017550 11.033362 1.399133 9.211119 27 C 8.144809 3.765025 9.693214 1.398743 8.035594 28 C 9.995898 4.397303 12.129997 2.417581 10.092663 29 C 9.315977 4.943854 10.919506 2.418359 9.028019 30 C 10.183221 5.202021 12.082835 2.792498 10.012863 31 C 11.438714 6.605201 13.347837 4.219155 11.126503 32 H 4.767294 4.221141 4.829869 5.677537 5.908259 33 H 3.238136 3.781282 6.088226 4.663572 3.880109 34 H 2.642263 4.407038 5.187311 5.938864 4.126775 35 H 6.316362 4.846927 5.700870 4.826861 6.494396 36 H 5.972325 5.788618 4.296147 6.344578 6.424846 37 H 6.863765 4.692656 5.909347 5.329450 7.510084 38 H 3.744357 5.590739 5.039696 5.600776 3.221235 39 H 4.667708 7.183086 3.362910 7.319399 4.212408 40 H 4.590458 8.503281 2.156439 9.960122 5.817932 41 H 5.634745 9.354095 2.137072 9.741050 5.273018 42 H 1.077113 6.822922 4.896194 8.239764 3.143660 43 H 7.510845 1.076284 9.768625 2.937796 8.441438 44 H 3.128142 8.504673 5.726822 8.733891 1.077067 45 H 8.999068 2.718875 11.276374 2.156665 9.516295 46 H 7.569940 4.027601 8.793628 2.139526 7.358960 47 H 10.825984 5.055030 13.115504 3.397024 10.980420 48 H 9.690902 5.882259 11.071081 3.398115 9.190889 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381123 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399028 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798887 6.118557 8.060099 7.492987 8.367613 33 H 5.703028 5.019536 6.813368 6.250687 7.053968 34 H 6.926549 6.458874 8.164595 7.770878 8.541734 35 H 6.179469 4.576007 7.105027 5.757871 6.928356 36 H 7.654747 6.269178 8.695744 7.498867 8.631322 37 H 6.517856 5.458082 7.591146 6.698872 7.673572 38 H 6.893553 5.307869 7.760131 6.386373 7.542525 39 H 8.694934 6.927768 9.576782 7.998582 9.270921 40 H 11.122726 10.214118 12.353504 11.538800 12.548560 41 H 11.112801 9.389692 12.037529 10.459802 11.744334 42 H 9.189143 8.640688 10.351835 9.866896 10.664697 43 H 2.907820 4.307814 4.240813 5.305469 5.281128 44 H 9.823866 8.506213 10.604120 9.391066 10.408751 45 H 1.080613 3.394026 2.125300 3.863584 3.378793 46 H 3.383169 1.079579 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152195 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764341 0.000000 33 H 8.372339 3.318456 0.000000 34 H 9.911806 2.561021 1.772582 0.000000 35 H 8.163806 3.051389 4.246985 4.686943 0.000000 36 H 9.900558 2.502259 4.720181 4.512606 1.770710 37 H 8.970870 2.478019 4.895071 4.821552 1.768282 38 H 8.715556 4.021781 2.545518 3.482432 3.454957 39 H 10.417537 4.279210 4.488035 4.651790 3.449044 40 H 13.901889 4.516216 6.118420 4.701570 6.455092 41 H 12.882413 5.766738 6.551513 6.203982 5.486540 42 H 11.966131 4.685984 3.630043 2.540455 6.708447 43 H 6.613988 5.154434 4.596505 5.166898 5.905057 44 H 11.435203 6.842513 4.767333 5.174757 7.103109 45 H 4.570224 6.834378 5.857743 6.893431 6.666047 46 H 4.584428 5.546683 4.583334 6.002901 3.685533 47 H 2.667837 8.937480 7.673688 8.976846 8.132710 48 H 2.667356 8.015643 6.771108 8.334020 5.953168 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935803 4.793016 0.000000 39 H 3.062990 4.609905 2.380269 0.000000 40 H 4.976365 6.180872 5.966159 4.938722 0.000000 41 H 4.437140 6.202102 4.704948 2.493159 4.286208 42 H 6.206795 6.988928 4.556952 5.337492 4.234668 43 H 6.830249 5.665617 6.565856 8.234535 9.341551 44 H 7.102199 8.264592 3.738046 4.568010 6.585508 45 H 7.990445 6.771015 7.381328 9.192144 11.158466 46 H 5.410924 4.801551 4.454150 5.926730 9.462275 47 H 9.691120 8.522484 8.767284 10.625007 13.251744 48 H 7.718618 7.074552 6.512823 7.983306 11.878990 41 42 43 44 45 41 H 0.000000 42 H 6.127784 0.000000 43 H 10.392976 7.469418 0.000000 44 H 5.467059 4.156406 9.292270 0.000000 45 H 11.550019 9.156980 2.243614 10.206110 0.000000 46 H 8.379806 8.124898 4.776832 7.802237 4.282163 47 H 13.082071 11.137113 4.688181 11.499435 2.448149 48 H 10.403693 10.326725 6.323735 9.446077 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901102 0.0620184 0.0603138 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3324035732 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2925880739 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2770. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3570 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2770. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 3316 2913. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000279 -0.000003214 -0.000002293 2 9 0.000000384 -0.000003329 -0.000000756 3 9 -0.000000123 0.000000042 -0.000000678 4 8 0.000000110 0.000001319 0.000000033 5 7 -0.000001079 -0.000001500 0.000003386 6 7 0.000000162 -0.000000074 -0.000000909 7 7 -0.000000638 0.000000174 0.000003705 8 7 -0.000000392 -0.000002215 0.000005239 9 7 -0.000000804 0.000004810 0.000000516 10 6 -0.000000100 -0.000000678 0.000000324 11 6 0.000000387 -0.000000213 -0.000001908 12 6 0.000000136 -0.000001782 0.000001672 13 6 -0.000000235 -0.000000326 -0.000000250 14 6 0.000000533 0.000000839 -0.000003124 15 6 0.000000814 -0.000000691 -0.000002018 16 6 0.000000522 -0.000001783 -0.000000558 17 6 -0.000000156 0.000001431 0.000000051 18 6 0.000000255 -0.000000476 -0.000001239 19 6 -0.000000157 -0.000001670 -0.000000939 20 6 -0.000000061 0.000001402 0.000000016 21 6 -0.000000341 -0.000003311 0.000003630 22 6 0.000000721 -0.000002743 -0.000001403 23 6 0.000000475 0.000000049 -0.000000225 24 6 0.000000229 0.000000409 -0.000001078 25 6 -0.000001311 -0.000000641 0.000005062 26 6 0.000000580 -0.000000109 -0.000001200 27 6 -0.000000071 0.000002368 -0.000000917 28 6 -0.000000462 0.000000747 -0.000000408 29 6 -0.000000074 0.000003316 0.000000276 30 6 -0.000000160 0.000002928 -0.000000717 31 6 0.000000213 0.000003680 -0.000000055 32 1 0.000000489 -0.000001909 -0.000002174 33 1 -0.000000208 -0.000001603 0.000001642 34 1 -0.000000110 -0.000003121 0.000000637 35 1 0.000000343 0.000002251 -0.000002589 36 1 0.000000628 0.000001297 -0.000003174 37 1 0.000000903 0.000000741 -0.000004523 38 1 -0.000000520 0.000001505 0.000001953 39 1 -0.000000212 0.000002648 0.000000608 40 1 0.000000562 -0.000002886 -0.000000897 41 1 -0.000000393 0.000002802 0.000000262 42 1 -0.000000619 -0.000004052 0.000003036 43 1 0.000000673 -0.000003291 -0.000001736 44 1 -0.000001354 0.000000495 0.000006177 45 1 0.000000390 -0.000001677 -0.000001227 46 1 -0.000000051 0.000002839 -0.000000542 47 1 0.000000219 0.000000348 -0.000000643 48 1 -0.000000372 0.000004857 -0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006177 RMS 0.000001829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000660 RMS 0.000000138 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= -2.86D-11 DEPred=-6.53D-11 R= 4.39D-01 Trust test= 4.39D-01 RLast= 1.42D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00083 0.00253 0.00292 0.00436 0.00634 Eigenvalues --- 0.00781 0.01000 0.01347 0.01377 0.01595 Eigenvalues --- 0.01733 0.01857 0.01908 0.02110 0.02119 Eigenvalues --- 0.02180 0.02186 0.02194 0.02223 0.02228 Eigenvalues --- 0.02231 0.02242 0.02256 0.02260 0.02284 Eigenvalues --- 0.02294 0.02315 0.02320 0.02332 0.02385 Eigenvalues --- 0.02458 0.02488 0.02540 0.03286 0.03879 Eigenvalues --- 0.04681 0.04933 0.05123 0.05232 0.05558 Eigenvalues --- 0.05671 0.05746 0.05949 0.06254 0.06553 Eigenvalues --- 0.07700 0.08061 0.08334 0.09301 0.12741 Eigenvalues --- 0.15127 0.15494 0.15906 0.15976 0.15989 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16011 Eigenvalues --- 0.16021 0.16052 0.16100 0.16578 0.17086 Eigenvalues --- 0.18016 0.19197 0.20222 0.21911 0.22227 Eigenvalues --- 0.22614 0.22839 0.23156 0.23859 0.24007 Eigenvalues --- 0.24322 0.24513 0.24666 0.24960 0.25077 Eigenvalues --- 0.25150 0.25591 0.25855 0.26967 0.27435 Eigenvalues --- 0.28168 0.29325 0.29797 0.30260 0.31129 Eigenvalues --- 0.32096 0.32921 0.33647 0.34597 0.34943 Eigenvalues --- 0.34979 0.35033 0.35333 0.35380 0.35859 Eigenvalues --- 0.35934 0.35955 0.35989 0.36020 0.36068 Eigenvalues --- 0.36156 0.36287 0.36379 0.36484 0.36634 Eigenvalues --- 0.37727 0.41421 0.41985 0.42209 0.42911 Eigenvalues --- 0.43523 0.45092 0.45477 0.46102 0.46721 Eigenvalues --- 0.47197 0.47354 0.47840 0.48101 0.48249 Eigenvalues --- 0.48514 0.49611 0.50489 0.51219 0.52893 Eigenvalues --- 0.53526 0.53879 0.55699 0.57482 0.61173 Eigenvalues --- 0.64488 0.66327 1.28718 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.67832608D-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: 0.62192 0.37808 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002118 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 -0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 -0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 -0.00000 0.00000 0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 0.00000 -0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 -0.00000 0.00000 0.00000 2.73099 R9 2.53000 -0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 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0.00000 0.00000 -0.81326 D7 1.30910 0.00000 -0.00000 0.00000 0.00000 1.30910 D8 3.02681 0.00000 -0.00000 0.00001 0.00001 3.02682 D9 0.01442 -0.00000 -0.00000 0.00001 0.00000 0.01442 D10 -1.01123 -0.00000 0.00000 -0.00001 -0.00000 -1.01123 D11 1.06463 -0.00000 0.00000 -0.00000 -0.00000 1.06463 D12 3.13167 -0.00000 0.00000 -0.00000 -0.00000 3.13167 D13 1.97132 -0.00000 0.00001 -0.00000 0.00001 1.97133 D14 -2.23600 0.00000 0.00001 -0.00000 0.00001 -2.23599 D15 -0.16896 -0.00000 0.00001 -0.00000 0.00001 -0.16896 D16 -0.02078 -0.00000 0.00000 -0.00000 -0.00000 -0.02078 D17 3.12736 -0.00000 0.00000 -0.00000 -0.00000 3.12736 D18 -3.01615 -0.00000 -0.00000 -0.00000 -0.00001 -3.01616 D19 0.13199 -0.00000 -0.00000 -0.00001 -0.00001 0.13198 D20 -0.00466 -0.00000 -0.00000 0.00000 -0.00000 -0.00466 D21 3.13141 -0.00000 -0.00000 0.00000 -0.00000 3.13141 D22 0.00068 0.00000 -0.00000 0.00000 0.00000 0.00069 D23 -3.13929 -0.00000 -0.00000 -0.00000 -0.00000 -3.13929 D24 -0.00381 0.00000 0.00001 -0.00001 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D78 -0.00305 -0.00000 -0.00000 -0.00000 -0.00000 -0.00305 D79 0.00250 0.00000 0.00000 -0.00000 0.00000 0.00250 D80 -3.13628 0.00000 0.00000 -0.00000 0.00000 -3.13628 D81 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D82 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D83 3.13587 0.00000 0.00000 0.00000 0.00000 3.13587 D84 -0.00559 -0.00000 0.00000 -0.00000 -0.00000 -0.00559 D85 0.00358 -0.00000 0.00000 -0.00000 -0.00000 0.00358 D86 -3.13963 0.00000 -0.00000 0.00000 -0.00000 -3.13963 D87 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D88 0.00020 0.00000 -0.00000 0.00001 0.00000 0.00020 D89 -3.07209 -0.00000 -0.00002 0.00000 -0.00002 -3.07211 D90 0.06920 -0.00000 -0.00002 0.00000 -0.00002 0.06918 D91 0.07133 -0.00000 -0.00002 0.00000 -0.00002 0.07131 D92 -3.07057 -0.00000 -0.00002 0.00000 -0.00002 -3.07059 D93 -3.14130 0.00000 -0.00000 0.00000 0.00000 -3.14130 D94 -0.00071 0.00000 -0.00000 0.00000 0.00000 -0.00071 D95 -0.00254 0.00000 -0.00000 0.00000 0.00000 -0.00254 D96 3.13806 0.00000 0.00000 0.00000 0.00000 3.13806 D97 3.13968 -0.00000 -0.00000 -0.00000 -0.00000 3.13968 D98 -0.00090 -0.00000 -0.00000 -0.00000 -0.00000 -0.00090 D99 -0.00204 0.00000 -0.00000 0.00000 0.00000 -0.00204 D100 3.14056 0.00000 -0.00000 0.00000 0.00000 3.14057 D101 -3.13968 -0.00000 -0.00000 0.00000 -0.00000 -3.13968 D102 0.00713 -0.00000 -0.00000 0.00000 -0.00000 0.00713 D103 0.00222 0.00000 -0.00000 0.00000 -0.00000 0.00222 D104 -3.13416 0.00000 -0.00000 0.00000 -0.00000 -3.13416 D105 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D106 0.00050 -0.00000 0.00000 -0.00000 0.00000 0.00050 D107 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D108 -3.14139 -0.00000 0.00000 -0.00000 0.00000 -3.14139 D109 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 D110 -3.14043 -0.00000 -0.00000 0.00000 -0.00000 -3.14043 D111 3.13478 -0.00000 0.00000 -0.00000 0.00000 3.13478 D112 -0.00398 -0.00000 0.00000 -0.00000 0.00000 -0.00398 D113 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D114 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D115 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00103 0.00000 -0.00000 0.00000 -0.00000 -0.00103 D117 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13903 0.00000 0.00000 -0.00000 0.00000 3.13903 D120 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D121 0.00057 0.00000 -0.00000 0.00000 -0.00000 0.00057 D122 3.14076 -0.00000 -0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.039986D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747127 -1.563791 2.599343 2 9 0 -3.557636 -0.956612 1.729433 3 9 0 -6.923135 -0.957265 -1.513390 4 8 0 -0.782904 0.324084 -1.209770 5 7 0 -2.191437 1.985872 0.816341 6 7 0 1.565464 -1.040964 0.233165 7 7 0 -1.983733 2.729463 -0.291370 8 7 0 -3.807490 3.454275 0.812075 9 7 0 8.668233 0.759171 -1.745494 10 6 0 -1.504156 -0.181157 -0.113055 11 6 0 -0.862872 -1.542501 0.272649 12 6 0 -1.381592 0.814051 1.060317 13 6 0 -2.968661 -0.393863 -0.487145 14 6 0 -0.774671 -2.470215 -0.935774 15 6 0 0.493706 -1.360433 0.886705 16 6 0 -3.929638 -0.773775 0.442633 17 6 0 -3.407238 -0.212310 -1.795936 18 6 0 2.658684 -0.932247 1.061395 19 6 0 -5.260512 -0.969844 0.133257 20 6 0 -4.733916 -0.398500 -2.159667 21 6 0 -3.287247 2.421196 1.450475 22 6 0 2.399399 -1.179326 2.382286 23 6 0 -5.637029 -0.774488 -1.183366 24 6 0 3.956218 -0.572928 0.480104 25 6 0 -2.977920 3.597054 -0.246077 26 6 0 5.120882 -0.526487 1.254038 27 6 0 4.038279 -0.268075 -0.882545 28 6 0 6.333155 -0.183556 0.688094 29 6 0 5.245834 0.075470 -1.460239 30 6 0 6.401974 0.119887 -0.675896 31 6 0 7.652161 0.472732 -1.265714 32 1 0 -1.515930 -1.984392 1.025788 33 1 0 -0.339398 1.116151 1.146246 34 1 0 -1.705972 0.376727 1.999343 35 1 0 -0.102069 -2.047197 -1.677548 36 1 0 -1.756506 -2.606807 -1.385853 37 1 0 -0.393733 -3.443812 -0.632934 38 1 0 -1.027715 1.259994 -1.300224 39 1 0 -2.679614 0.076290 -2.539476 40 1 0 -5.971672 -1.260255 0.890827 41 1 0 -5.066805 -0.256787 -3.176832 42 1 0 -3.654512 1.967371 2.355645 43 1 0 3.074135 -1.158235 3.220542 44 1 0 -3.100062 4.356488 -1.000010 45 1 0 5.085375 -0.764319 2.307556 46 1 0 3.139041 -0.303997 -1.478842 47 1 0 7.227466 -0.151330 1.293102 48 1 0 5.300242 0.310004 -2.513425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433553 0.000000 3 F 8.724412 4.673594 0.000000 4 O 4.518231 4.240074 6.279847 0.000000 5 N 4.941089 3.370230 6.039757 2.975001 0.000000 6 N 2.557699 5.337798 8.666821 3.075752 4.859644 7 N 5.851995 4.488649 6.283550 2.841003 1.350219 8 N 7.008555 4.512195 5.880197 4.799383 2.183541 9 N 9.328327 12.825400 15.687281 9.476302 11.224982 10 C 3.786431 2.865811 5.650541 1.406504 2.456043 11 C 2.829498 3.118851 6.345016 2.384973 3.809213 12 C 3.543187 2.884118 6.361622 2.398288 1.445178 13 C 4.970133 2.361523 4.124132 2.411466 2.822462 14 C 3.954053 4.139954 6.358166 2.807713 4.993381 15 C 1.743189 4.157720 7.805930 2.977001 4.291003 16 C 5.210341 1.351913 3.580603 3.719901 3.282781 17 C 6.197074 3.606221 3.605042 2.741977 3.624109 18 C 2.533413 6.252160 9.921765 4.310579 5.665611 19 C 6.521203 2.334039 2.340068 4.850458 4.315332 20 C 7.351729 4.101246 2.350015 4.127339 4.583236 21 C 5.785861 3.400076 5.780846 4.212661 1.338818 22 C 1.710243 5.996839 10.106198 5.028932 5.791929 23 C 7.462529 3.583495 1.340296 4.976955 4.846702 24 C 3.971303 7.626666 11.067162 5.110732 6.667397 25 C 6.971851 4.997458 6.157323 4.056986 2.084033 26 C 4.692076 8.702166 12.365379 6.453566 7.744259 27 C 4.963276 8.061912 11.001162 4.868422 6.839288 28 C 6.063137 9.975457 13.460103 7.382268 8.797246 29 C 6.277400 9.420206 12.212829 6.039059 8.009086 30 C 6.748278 10.302344 13.394782 7.207579 8.919383 31 C 8.171021 11.690743 14.647372 8.436560 10.174525 32 H 2.788262 2.391654 6.061377 3.296074 4.032763 33 H 3.236374 3.872146 7.397183 2.524852 2.072511 34 H 3.184855 2.297674 6.429434 3.339645 2.055364 35 H 4.387097 4.973714 6.909547 2.511041 5.181755 36 H 4.820565 3.958815 5.425063 3.093384 5.111900 37 H 3.909432 4.666607 7.042103 3.831609 5.900306 38 H 5.131321 4.526882 6.302194 0.971618 2.522101 39 H 6.390609 4.478995 4.486487 2.329598 3.891828 40 H 6.939266 2.573524 2.603333 5.817727 4.983278 41 H 8.299052 5.180616 2.589145 4.749585 5.407651 42 H 5.648267 2.991857 5.848660 4.864022 2.123767 43 H 2.442403 6.800327 11.063269 6.058191 6.587249 44 H 7.925018 5.990682 6.566233 4.655481 3.121626 45 H 4.420937 8.664458 12.603221 6.927691 7.920812 46 H 4.892845 7.454154 10.083420 3.981023 6.239019 47 H 6.759889 10.823922 14.448717 8.405737 9.670091 48 H 7.098053 9.902937 12.329517 6.221284 8.367863 6 7 8 9 10 6 N 0.000000 7 N 5.204619 0.000000 8 N 7.029292 2.251451 0.000000 9 N 7.589789 10.929817 13.017235 0.000000 10 C 3.206510 2.955249 4.401997 10.345365 0.000000 11 C 2.479903 4.452429 5.824905 10.010622 1.553470 12 C 3.579162 2.420420 3.594077 10.434297 1.543458 13 C 4.636365 3.280789 4.147261 11.761388 1.526421 14 C 2.980841 5.377150 6.881319 10.012643 2.539450 15 C 1.295314 4.924715 6.456568 8.845568 2.526196 16 C 5.505581 4.074063 4.245917 12.878051 2.557919 17 C 5.434306 3.597793 4.517275 12.114591 2.540625 18 C 1.375832 6.065487 7.817618 6.845012 4.390070 19 C 6.827078 4.960087 4.705837 14.160831 3.846155 20 C 6.769092 4.564888 4.953120 13.458430 3.829779 21 C 6.084176 2.197317 1.321159 12.486395 3.520835 22 C 2.309396 6.452822 7.903246 7.752072 4.739284 23 C 7.345303 5.140030 5.021099 14.398215 4.310248 24 C 2.448620 6.839881 8.752356 5.378741 5.506452 25 C 6.510240 1.320293 1.352131 12.080344 4.057654 26 C 3.734684 7.966496 9.785583 4.820146 6.773428 27 C 2.820811 6.752729 8.847809 4.820414 5.596272 28 C 4.865489 8.866547 10.774129 3.501953 7.878153 29 C 4.202281 7.789517 9.926853 3.501661 6.887897 30 C 5.056263 8.790781 10.842756 2.586243 7.931854 31 C 6.448704 9.944478 12.022080 1.159586 9.251721 32 H 3.318629 4.916724 5.905592 10.905242 2.132782 33 H 3.019165 2.715392 4.195969 9.467154 2.150700 34 H 3.978885 3.295434 3.911175 11.036040 2.194126 35 H 2.728369 5.317766 7.084812 9.208611 2.809910 36 H 4.013549 5.452092 6.765659 10.960581 2.750904 37 H 3.219047 6.383893 7.831053 10.050974 3.485432 38 H 3.790814 2.022646 4.123569 9.719079 1.926987 39 H 5.191963 3.546485 4.890376 11.396067 2.708412 40 H 7.568952 5.763601 5.188128 15.011831 4.704352 41 H 7.498667 5.171936 5.591890 13.846739 4.699459 42 H 6.387735 3.221642 2.148696 13.043356 3.915953 43 H 3.348770 7.282153 8.627440 7.722169 5.747026 44 H 7.240189 2.096562 2.144317 12.328390 4.891198 45 H 4.095046 8.302603 9.955704 5.620063 7.044243 46 H 2.439310 6.070814 8.223576 5.636789 4.841461 47 H 5.828651 9.780373 11.619037 3.483947 8.844173 48 H 4.828813 7.990469 10.192947 3.483509 7.232071 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516148 2.524378 0.000000 14 C 1.526015 3.890905 3.053867 0.000000 15 C 1.500173 2.876676 3.848339 2.482303 0.000000 16 C 3.166210 3.065170 1.390071 3.838194 4.484122 17 C 3.538679 3.648951 1.392209 3.573293 4.871562 18 C 3.660040 4.401521 5.861302 4.259338 2.213818 19 C 4.436959 4.368953 2.443201 4.849403 5.816466 20 C 4.712736 4.803817 2.431764 4.633092 6.126478 21 C 4.793303 2.523224 3.432262 5.994425 5.377189 22 C 3.901907 4.474041 6.137317 4.769763 2.429244 23 C 5.049989 5.066193 2.783843 5.155513 6.497264 24 C 4.920035 5.545500 6.994397 5.290154 3.574140 25 C 5.581893 3.464107 3.998202 6.491668 6.157277 26 C 6.148230 6.642043 8.275870 6.582622 4.716053 27 C 5.194220 5.858388 7.019215 5.293085 4.109438 28 C 7.334994 7.787880 9.378123 7.641135 5.960171 29 C 6.552635 7.128918 8.285235 6.557595 5.491145 30 C 7.512740 8.005010 9.386606 7.634160 6.288139 31 C 8.884454 9.334645 10.684523 8.932038 7.696549 32 H 1.090399 2.801878 2.632333 2.152491 2.108864 33 H 2.847038 1.088493 3.444000 4.169688 2.625812 34 H 2.715828 1.085470 2.893236 4.193723 3.015671 35 H 2.153325 4.161709 3.516806 1.086999 2.720659 36 H 2.163783 4.222153 2.678454 1.088682 3.432408 37 H 2.157581 4.687468 3.994208 1.088447 2.727145 38 H 3.217931 2.428219 2.676493 3.756503 3.736846 39 H 3.718747 3.897135 2.125243 3.561651 4.885985 40 H 5.153798 5.039872 3.415774 5.639973 6.466156 41 H 5.587936 5.716723 3.414003 5.323910 6.974930 42 H 4.944828 2.859054 3.758626 6.230498 5.517226 43 H 4.933332 5.330102 7.130680 5.814600 3.485153 44 H 6.436050 4.443754 4.779763 7.212173 7.011280 45 H 6.334671 6.772629 8.533176 6.911542 4.843303 46 H 4.540587 5.304100 6.188342 4.506059 3.702656 47 H 8.272258 8.666142 10.353217 8.624344 6.853510 48 H 7.012700 7.594247 8.542599 6.864632 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619213 6.743743 0.000000 19 C 1.380356 2.780337 7.973489 0.000000 20 C 2.749484 1.388180 8.081502 2.420999 0.000000 21 C 3.411195 4.181978 6.837475 4.138598 4.803818 22 C 6.632001 7.218704 1.368586 7.986004 8.492539 23 C 2.357765 2.379759 8.595505 1.383266 1.382079 24 C 7.888503 7.715626 1.466493 9.231791 9.083901 25 C 4.525952 4.134929 7.348154 5.119637 4.765481 26 C 9.090184 9.062554 2.502832 10.451128 10.430092 27 C 8.093178 7.501541 2.474532 9.380397 8.865634 28 C 10.282681 10.052188 3.768504 11.633538 11.429611 29 C 9.409114 8.664362 3.750663 10.677791 10.015451 30 C 10.430338 9.878537 4.258801 11.741202 11.246260 31 C 11.773288 11.093274 5.685438 13.068101 12.448820 32 H 2.762544 3.831377 4.305308 3.980932 4.797668 33 H 4.117854 4.453413 3.632028 5.440119 5.703948 34 H 2.948168 4.200645 4.652245 4.234417 5.202575 35 H 4.557089 3.782190 4.045576 5.572185 4.940106 36 H 3.380218 2.937124 5.318560 4.155166 3.786869 37 H 4.559449 4.569069 4.300693 5.512994 5.517430 38 H 3.949041 2.841749 4.896194 4.994359 4.150322 39 H 3.343374 1.079620 6.517733 3.859914 2.142392 40 H 2.146495 3.859172 8.638271 1.078888 3.402965 41 H 3.828962 2.159402 8.837534 3.391557 1.079593 42 H 3.353981 4.695507 7.066776 4.018144 5.210615 43 H 7.544364 8.250335 2.210336 8.890060 9.512598 44 H 5.393423 4.647771 8.085992 5.858469 5.159864 45 H 9.205894 9.448165 2.733119 10.573892 10.793905 46 H 7.340231 6.554596 2.660498 8.578736 7.902906 47 H 11.206771 11.074421 4.640828 12.568405 12.452203 48 H 9.752105 8.752588 4.615231 10.962320 10.065359 21 22 23 24 25 21 C 0.000000 22 C 6.794849 0.000000 23 C 4.761406 8.801246 0.000000 24 C 7.897733 2.531738 9.738488 0.000000 25 C 2.087251 7.657523 5.201899 8.123938 0.000000 26 C 8.912018 3.017551 11.033363 1.399133 9.211109 27 C 8.144845 3.765026 9.693221 1.398743 8.035631 28 C 9.995904 4.397304 12.129998 2.417581 10.092661 29 C 9.316017 4.943855 10.919514 2.418359 9.028061 30 C 10.183245 5.202022 12.082840 2.792499 10.012884 31 C 11.438743 6.605203 13.347843 4.219156 11.126530 32 H 4.767297 4.221139 4.829874 5.677535 5.908265 33 H 3.238135 3.781272 6.088227 4.663587 3.880109 34 H 2.642261 4.407041 5.187306 5.938882 4.126775 35 H 6.316362 4.846936 5.700858 4.826865 6.494398 36 H 5.972331 5.788620 4.296143 6.344579 6.424861 37 H 6.863770 4.692657 5.909350 5.329437 7.510092 38 H 3.744359 5.590731 5.039697 5.600783 3.221238 39 H 4.667710 7.183083 3.362910 7.319400 4.212416 40 H 4.590470 8.503283 2.156440 9.960126 5.817951 41 H 5.634749 9.354094 2.137072 9.741051 5.273032 42 H 1.077113 6.822921 4.896199 8.239781 3.143660 43 H 7.510835 1.076284 9.768626 2.937797 8.441421 44 H 3.128142 8.504659 5.726844 8.733897 1.077067 45 H 8.999049 2.718875 11.276372 2.156665 9.516267 46 H 7.569991 4.027602 8.793638 2.139526 7.359017 47 H 10.825980 5.055030 13.115504 3.397024 10.980408 48 H 9.690955 5.882260 11.071091 3.398115 9.190948 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426658 32 H 6.798886 6.118555 8.060098 7.492984 8.367611 33 H 5.703029 5.019574 6.813376 6.250727 7.053994 34 H 6.926558 6.458905 8.164609 7.770911 8.541759 35 H 6.179480 4.576001 7.105035 5.757865 6.928358 36 H 7.654752 6.269172 8.695747 7.498860 8.631321 37 H 6.517854 5.458053 7.591140 6.698842 7.673554 38 H 6.893549 5.307895 7.760132 6.386402 7.542540 39 H 8.694931 6.927777 9.576780 7.998592 9.270926 40 H 11.122729 10.214127 12.353507 11.538809 12.548567 41 H 11.112800 9.389699 12.037529 10.459810 11.744338 42 H 9.189147 8.640725 10.351845 9.866936 10.664725 43 H 2.907820 4.307816 4.240814 5.305470 5.281130 44 H 9.823854 8.506250 10.604115 9.391108 10.408771 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079579 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152195 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372368 3.318449 0.000000 34 H 9.911834 2.561016 1.772582 0.000000 35 H 8.163806 3.051389 4.246988 4.686943 0.000000 36 H 9.900556 2.502257 4.720184 4.512602 1.770709 37 H 8.970849 2.478022 4.895068 4.821552 1.768282 38 H 8.715574 4.021781 2.545523 3.482433 3.454954 39 H 10.417543 4.279215 4.488036 4.651787 3.449037 40 H 13.901897 4.516218 6.118419 4.701565 6.455081 41 H 12.882417 5.766745 6.551515 6.203977 5.486531 42 H 11.966162 4.685988 3.630042 2.540455 6.708447 43 H 6.613990 5.154433 4.596492 5.166900 5.905067 44 H 11.435229 6.842520 4.767333 5.174757 7.103112 45 H 4.570224 6.834378 5.857727 6.893429 6.666064 46 H 4.584428 5.546680 4.583388 6.002941 3.685516 47 H 2.667837 8.937479 7.673688 8.976855 8.132721 48 H 2.667356 8.015639 6.771159 8.334060 5.953154 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935812 4.793016 0.000000 39 H 3.063002 4.609910 2.380266 0.000000 40 H 4.976354 6.180872 5.966160 4.938723 0.000000 41 H 4.437147 6.202108 4.704947 2.493160 4.286208 42 H 6.206798 6.988933 4.556953 5.337492 4.234677 43 H 6.830251 5.665620 6.565846 8.234530 9.341552 44 H 7.102217 8.264601 3.738051 4.568022 6.585530 45 H 7.990455 6.771025 7.381314 9.192137 11.158465 46 H 5.410912 4.801509 4.454193 5.926745 9.462286 47 H 9.691126 8.522483 8.767279 10.625003 13.251746 48 H 7.718607 7.074512 6.512862 7.983319 11.879002 41 42 43 44 45 41 H 0.000000 42 H 6.127785 0.000000 43 H 10.392974 7.469415 0.000000 44 H 5.467078 4.156406 9.292251 0.000000 45 H 11.550016 9.156968 2.243612 10.206078 0.000000 46 H 8.379816 8.124947 4.776834 7.802295 4.282163 47 H 13.082069 11.137115 4.688181 11.499418 2.448148 48 H 10.403702 10.326777 6.323737 9.446139 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901101 0.0620183 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3314551680 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2916396903 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 205. Iteration 1 A*A^-1 deviation from orthogonality is 5.11D-15 for 3633 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3633 238. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000489 -0.000003269 -0.000002022 2 9 0.000000371 -0.000003326 -0.000000755 3 9 0.000000123 0.000000049 -0.000000552 4 8 -0.000000124 0.000001406 0.000000408 5 7 -0.000000484 -0.000001765 0.000002864 6 7 0.000000172 -0.000000020 -0.000001178 7 7 -0.000000479 -0.000000096 0.000003854 8 7 -0.000000836 -0.000002026 0.000005051 9 7 -0.000000468 0.000004827 0.000000313 10 6 -0.000000040 -0.000000356 0.000000162 11 6 0.000000393 -0.000000518 -0.000001766 12 6 -0.000000177 -0.000001589 0.000001394 13 6 -0.000000116 -0.000000226 -0.000000013 14 6 0.000000550 0.000000902 -0.000003133 15 6 0.000000619 -0.000000878 -0.000001994 16 6 0.000000243 -0.000001762 -0.000000645 17 6 -0.000000267 0.000001420 -0.000000064 18 6 0.000000244 -0.000000630 -0.000001215 19 6 0.000000245 -0.000001655 -0.000000708 20 6 -0.000000003 0.000001498 0.000000041 21 6 -0.000000567 -0.000002953 0.000003658 22 6 0.000000692 -0.000002573 -0.000001588 23 6 0.000000079 -0.000000004 -0.000000437 24 6 0.000000229 0.000000447 -0.000000987 25 6 -0.000001317 -0.000000800 0.000005391 26 6 0.000000468 -0.000000183 -0.000001034 27 6 -0.000000064 0.000002380 -0.000000901 28 6 -0.000000065 0.000000793 -0.000000486 29 6 -0.000000178 0.000003390 -0.000000013 30 6 -0.000000094 0.000002819 -0.000000575 31 6 -0.000000271 0.000003714 0.000000278 32 1 0.000000531 -0.000001841 -0.000002361 33 1 -0.000000311 -0.000001566 0.000001625 34 1 0.000000041 -0.000003169 0.000000685 35 1 0.000000403 0.000002233 -0.000002621 36 1 0.000000641 0.000001328 -0.000003139 37 1 0.000000902 0.000000763 -0.000004460 38 1 -0.000000448 0.000001426 0.000001987 39 1 -0.000000242 0.000002620 0.000000561 40 1 0.000000459 -0.000002886 -0.000000954 41 1 -0.000000320 0.000002787 0.000000231 42 1 -0.000000500 -0.000004147 0.000003117 43 1 0.000000650 -0.000003365 -0.000001726 44 1 -0.000001312 0.000000399 0.000006218 45 1 0.000000374 -0.000001656 -0.000001309 46 1 -0.000000010 0.000002870 -0.000000516 47 1 0.000000144 0.000000318 -0.000000692 48 1 -0.000000371 0.000004869 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006218 RMS 0.000001820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000064 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= 1.27D-11 DEPred=-2.04D-11 R=-6.24D-01 Trust test=-6.24D-01 RLast= 6.06D-05 DXMaxT set to 2.52D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00078 0.00251 0.00337 0.00431 0.00625 Eigenvalues --- 0.00768 0.00993 0.01340 0.01383 0.01595 Eigenvalues --- 0.01717 0.01858 0.01907 0.02110 0.02119 Eigenvalues --- 0.02180 0.02185 0.02194 0.02222 0.02228 Eigenvalues --- 0.02231 0.02241 0.02256 0.02261 0.02284 Eigenvalues --- 0.02293 0.02315 0.02320 0.02332 0.02382 Eigenvalues --- 0.02462 0.02494 0.02539 0.03288 0.03951 Eigenvalues --- 0.04674 0.04922 0.05140 0.05211 0.05558 Eigenvalues --- 0.05667 0.05745 0.05970 0.06242 0.06566 Eigenvalues --- 0.07702 0.08054 0.08396 0.09297 0.12809 Eigenvalues --- 0.15197 0.15446 0.15719 0.15974 0.15986 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16009 Eigenvalues --- 0.16022 0.16055 0.16094 0.16642 0.17040 Eigenvalues --- 0.17905 0.19161 0.20165 0.21918 0.22203 Eigenvalues --- 0.22569 0.22804 0.23150 0.23868 0.23937 Eigenvalues --- 0.24188 0.24509 0.24651 0.24960 0.25077 Eigenvalues --- 0.25151 0.25613 0.25881 0.26983 0.27347 Eigenvalues --- 0.28034 0.29344 0.29684 0.30024 0.31319 Eigenvalues --- 0.32181 0.32902 0.33780 0.34580 0.34938 Eigenvalues --- 0.34980 0.35032 0.35281 0.35365 0.35847 Eigenvalues --- 0.35935 0.35949 0.35972 0.36023 0.36074 Eigenvalues --- 0.36160 0.36289 0.36404 0.36497 0.36673 Eigenvalues --- 0.38125 0.41508 0.42005 0.42221 0.42915 Eigenvalues --- 0.43535 0.45078 0.45266 0.46135 0.46784 Eigenvalues --- 0.47195 0.47349 0.47975 0.48096 0.48250 Eigenvalues --- 0.48529 0.49562 0.50918 0.51511 0.52666 Eigenvalues --- 0.53612 0.53830 0.55675 0.57568 0.61026 Eigenvalues --- 0.64969 0.66154 1.28562 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-3.77248267D-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: 0.56433 0.43567 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000886 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 0.00000 -0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 -0.00000 0.00000 0.00000 2.55474 R4 2.53279 -0.00000 -0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 -0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 -0.00000 0.00000 0.00000 2.55154 R8 2.73099 -0.00000 -0.00000 0.00000 -0.00000 2.73099 R9 2.53000 0.00000 0.00000 -0.00000 0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 -0.00000 -0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 -0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 0.00000 -0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 -0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 -0.00000 0.00000 0.00000 2.83492 R21 2.06056 0.00000 -0.00000 0.00000 0.00000 2.06056 R22 2.05695 -0.00000 -0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 -0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 -0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 0.00000 0.00000 -0.00000 0.00000 2.05413 R27 2.05731 -0.00000 -0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 -0.00000 0.00000 0.00000 2.60849 R30 2.62328 -0.00000 -0.00000 0.00000 -0.00000 2.62328 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 -0.00000 -0.00000 0.00000 -0.00000 2.58625 R33 2.77127 0.00000 -0.00000 0.00000 0.00000 2.77127 R34 2.61399 0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 0.00000 0.00000 -0.00000 0.00000 2.03880 R36 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 0.00000 -0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 0.00000 -0.00000 0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R42 2.03536 -0.00000 -0.00000 0.00000 -0.00000 2.03536 R43 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 0.00000 -0.00000 0.00000 0.00000 2.04206 R45 2.61161 -0.00000 -0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 0.00000 -0.00000 0.00000 0.00000 2.64378 R48 2.04131 0.00000 -0.00000 0.00000 0.00000 2.04131 R49 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R51 2.69599 -0.00000 -0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 0.00000 -0.00000 0.00000 0.00000 1.56033 A2 1.86440 -0.00000 0.00000 0.00000 0.00000 1.86440 A3 2.09306 -0.00000 -0.00000 0.00000 -0.00000 2.09306 A4 1.91285 0.00000 -0.00000 0.00000 0.00000 1.91285 A5 2.26836 0.00000 -0.00000 0.00000 -0.00000 2.26836 A6 1.95327 0.00000 -0.00000 0.00000 0.00000 1.95327 A7 1.79047 -0.00000 -0.00000 -0.00000 -0.00000 1.79047 A8 1.79172 -0.00000 -0.00000 0.00000 -0.00000 1.79172 A9 1.87204 -0.00000 0.00000 -0.00000 -0.00000 1.87203 A10 1.89699 -0.00000 -0.00000 0.00000 0.00000 1.89699 A11 1.92939 0.00000 -0.00000 0.00000 0.00000 1.92939 A12 1.92145 0.00000 0.00000 -0.00000 0.00000 1.92145 A13 1.91218 -0.00000 -0.00000 0.00000 -0.00000 1.91218 A14 1.93088 -0.00000 -0.00000 -0.00000 -0.00000 1.93088 A15 1.93906 -0.00000 0.00000 -0.00000 -0.00000 1.93906 A16 1.94826 0.00000 0.00000 -0.00000 -0.00000 1.94826 A17 1.85396 0.00000 -0.00000 0.00000 0.00000 1.85396 A18 1.92373 -0.00000 -0.00000 0.00000 -0.00000 1.92373 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.88394 0.00000 0.00000 -0.00000 0.00000 1.88394 A21 1.92835 -0.00000 -0.00000 0.00000 0.00000 1.92835 A22 1.90163 -0.00000 -0.00000 -0.00000 -0.00000 1.90162 A23 1.88101 0.00000 0.00000 -0.00000 -0.00000 1.88101 A24 1.89125 0.00000 -0.00000 0.00000 0.00000 1.89125 A25 1.95428 -0.00000 0.00000 -0.00000 -0.00000 1.95427 A26 1.90673 0.00000 -0.00000 0.00000 0.00000 1.90673 A27 2.13819 -0.00000 0.00000 -0.00000 -0.00000 2.13819 A28 2.11118 0.00000 0.00000 0.00000 0.00000 2.11118 A29 2.03382 -0.00000 -0.00000 0.00000 -0.00000 2.03382 A30 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A31 1.93000 -0.00000 -0.00000 -0.00000 -0.00000 1.93000 A32 1.92164 0.00000 -0.00000 0.00000 0.00000 1.92164 A33 1.90154 0.00000 0.00000 -0.00000 0.00000 1.90154 A34 1.89801 -0.00000 0.00000 -0.00000 -0.00000 1.89801 A35 1.89487 -0.00000 0.00000 -0.00000 -0.00000 1.89487 A36 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0.00000 0.00000 0.00000 -3.14101 D115 3.13999 -0.00000 -0.00000 0.00000 -0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13903 0.00000 -0.00000 -0.00000 -0.00000 3.13903 D120 -0.00116 -0.00000 -0.00000 0.00000 -0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 D124 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.282723D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563776 2.599348 2 9 0 -3.557638 -0.956619 1.729431 3 9 0 -6.923132 -0.957274 -1.513397 4 8 0 -0.782903 0.324088 -1.209765 5 7 0 -2.191443 1.985875 0.816343 6 7 0 1.565466 -1.040962 0.233168 7 7 0 -1.983731 2.729469 -0.291364 8 7 0 -3.807498 3.454274 0.812069 9 7 0 8.668234 0.759159 -1.745502 10 6 0 -1.504157 -0.181154 -0.113052 11 6 0 -0.862871 -1.542497 0.272654 12 6 0 -1.381598 0.814054 1.060321 13 6 0 -2.968662 -0.393864 -0.487144 14 6 0 -0.774668 -2.470212 -0.935770 15 6 0 0.493708 -1.360426 0.886708 16 6 0 -3.929639 -0.773780 0.442631 17 6 0 -3.407236 -0.212309 -1.795936 18 6 0 2.658686 -0.932243 1.061397 19 6 0 -5.260512 -0.969853 0.133253 20 6 0 -4.733914 -0.398502 -2.159669 21 6 0 -3.287259 2.421194 1.450470 22 6 0 2.399401 -1.179316 2.382289 23 6 0 -5.637027 -0.774495 -1.183370 24 6 0 3.956220 -0.572928 0.480104 25 6 0 -2.977921 3.597057 -0.246077 26 6 0 5.120887 -0.526499 1.254034 27 6 0 4.038278 -0.268066 -0.882543 28 6 0 6.333160 -0.183571 0.688088 29 6 0 5.245833 0.075476 -1.460240 30 6 0 6.401976 0.119881 -0.675900 31 6 0 7.652163 0.472722 -1.265720 32 1 0 -1.515928 -1.984389 1.025793 33 1 0 -0.339404 1.116154 1.146255 34 1 0 -1.705981 0.376728 1.999346 35 1 0 -0.102070 -2.047190 -1.677545 36 1 0 -1.756504 -2.606808 -1.385846 37 1 0 -0.393725 -3.443806 -0.632930 38 1 0 -1.027714 1.259998 -1.300218 39 1 0 -2.679612 0.076295 -2.539474 40 1 0 -5.971671 -1.260266 0.890822 41 1 0 -5.066802 -0.256788 -3.176834 42 1 0 -3.654530 1.967367 2.355636 43 1 0 3.074137 -1.158220 3.220545 44 1 0 -3.100059 4.356492 -1.000009 45 1 0 5.085382 -0.764339 2.307551 46 1 0 3.139038 -0.303978 -1.478838 47 1 0 7.227473 -0.151355 1.293093 48 1 0 5.300238 0.310017 -2.513424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433555 0.000000 3 F 8.724415 4.673594 0.000000 4 O 4.518226 4.240075 6.279848 0.000000 5 N 4.941086 3.370235 6.039760 2.975001 0.000000 6 N 2.557699 5.337800 8.666821 3.075752 4.859650 7 N 5.851988 4.488657 6.283560 2.841005 1.350219 8 N 7.008553 4.512202 5.880198 4.799380 2.183541 9 N 9.328327 12.825405 15.687279 9.476302 11.224993 10 C 3.786429 2.865811 5.650541 1.406505 2.456043 11 C 2.829498 3.118849 6.345016 2.384973 3.809213 12 C 3.543184 2.884119 6.361622 2.398289 1.445178 13 C 4.970133 2.361523 4.124132 2.411467 2.822464 14 C 3.954055 4.139949 6.358163 2.807713 4.993381 15 C 1.743189 4.157721 7.805930 2.976999 4.291004 16 C 5.210343 1.351913 3.580603 3.719902 3.282786 17 C 6.197075 3.606221 3.605042 2.741978 3.624109 18 C 2.533413 6.252164 9.921766 4.310578 5.665617 19 C 6.521205 2.334039 2.340068 4.850459 4.315335 20 C 7.351730 4.101246 2.350015 4.127340 4.583237 21 C 5.785861 3.400080 5.780842 4.212659 1.338818 22 C 1.710243 5.996843 10.106201 5.028929 5.791931 23 C 7.462530 3.583495 1.340296 4.976956 4.846704 24 C 3.971303 7.626671 11.067162 5.110732 6.667405 25 C 6.971846 4.997466 6.157330 4.056985 2.084033 26 C 4.692077 8.702173 12.365381 6.453569 7.744273 27 C 4.963275 8.061914 11.001159 4.868420 6.839290 28 C 6.063137 9.975464 13.460105 7.382270 8.797260 29 C 6.277400 9.420208 12.212826 6.039057 8.009090 30 C 6.748278 10.302348 13.394782 7.207580 8.919393 31 C 8.171021 11.690748 14.647371 8.436561 10.174536 32 H 2.788264 2.391652 6.061378 3.296074 4.032763 33 H 3.236366 3.872146 7.397184 2.524854 2.072511 34 H 3.184856 2.297673 6.429431 3.339645 2.055364 35 H 4.387100 4.973709 6.909541 2.511038 5.181753 36 H 4.820567 3.958808 5.425060 3.093388 5.111902 37 H 3.909435 4.666605 7.042104 3.831608 5.900306 38 H 5.131314 4.526884 6.302198 0.971618 2.522101 39 H 6.390608 4.478994 4.486487 2.329599 3.891826 40 H 6.939268 2.573524 2.603334 5.817727 4.983283 41 H 8.299053 5.180616 2.589144 4.749586 5.407651 42 H 5.648271 2.991858 5.848649 4.864019 2.123768 43 H 2.442403 6.800332 11.063272 6.058188 6.587249 44 H 7.925011 5.990691 6.566245 4.655480 3.121626 45 H 4.420938 8.664467 12.603225 6.927694 7.920830 46 H 4.892844 7.454153 10.083415 3.981016 6.239015 47 H 6.759890 10.823930 14.448720 8.405740 9.670109 48 H 7.098053 9.902937 12.329512 6.221281 8.367863 6 7 8 9 10 6 N 0.000000 7 N 5.204621 0.000000 8 N 7.029297 2.251451 0.000000 9 N 7.589788 10.929822 13.017247 0.000000 10 C 3.206513 2.955252 4.401996 10.345368 0.000000 11 C 2.479903 4.452430 5.824905 10.010622 1.553470 12 C 3.579169 2.420420 3.594077 10.434308 1.543458 13 C 4.636367 3.280797 4.147260 11.761389 1.526422 14 C 2.980839 5.377153 6.881318 10.012638 2.539450 15 C 1.295314 4.924713 6.456569 8.845567 2.526196 16 C 5.505582 4.074072 4.245922 12.878053 2.557919 17 C 5.434307 3.597800 4.517271 12.114590 2.540626 18 C 1.375832 6.065487 7.817624 6.845012 4.390072 19 C 6.827079 4.960098 4.705841 14.160832 3.846155 20 C 6.769092 4.564896 4.953117 13.458428 3.829779 21 C 6.084183 2.197317 1.321159 12.486409 3.520833 22 C 2.309396 6.452818 7.903249 7.752072 4.739285 23 C 7.345304 5.140040 5.021100 14.398214 4.310249 24 C 2.448620 6.839884 8.752364 5.378741 5.506455 25 C 6.510243 1.320293 1.352131 12.080351 4.057654 26 C 3.734683 7.966504 9.785600 4.820146 6.773434 27 C 2.820812 6.752726 8.847810 4.820413 5.596272 28 C 4.865488 8.866555 10.774146 3.501953 7.878158 29 C 4.202281 7.789515 9.926856 3.501661 6.887898 30 C 5.056262 8.790785 10.842767 2.586243 7.931858 31 C 6.448704 9.944482 12.022092 1.159586 9.251724 32 H 3.318629 4.916726 5.905593 10.905241 2.132782 33 H 3.019173 2.715390 4.195969 9.467167 2.150700 34 H 3.978894 3.295434 3.911175 11.036054 2.194126 35 H 2.728369 5.317765 7.084807 9.208607 2.809907 36 H 4.013547 5.452098 6.765658 10.960577 2.750905 37 H 3.219040 6.383895 7.831053 10.050962 3.485432 38 H 3.790814 2.022647 4.123567 9.719080 1.926988 39 H 5.191964 3.546489 4.890369 11.396065 2.708412 40 H 7.568952 5.763612 5.188135 15.011833 4.704352 41 H 7.498668 5.171943 5.591885 13.846735 4.699459 42 H 6.387744 3.221642 2.148695 13.043375 3.915950 43 H 3.348770 7.282147 8.627443 7.722169 5.747026 44 H 7.240190 2.096561 2.144317 12.328393 4.891199 45 H 4.095045 8.302615 9.955726 5.620064 7.044249 46 H 2.439311 6.070804 8.223569 5.636788 4.841459 47 H 5.828650 9.780385 11.619059 3.483948 8.844179 48 H 4.828813 7.990464 10.192945 3.483508 7.232070 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516148 2.524378 0.000000 14 C 1.526015 3.890905 3.053865 0.000000 15 C 1.500173 2.876677 3.848339 2.482303 0.000000 16 C 3.166209 3.065171 1.390071 3.838191 4.484122 17 C 3.538680 3.648951 1.392209 3.573293 4.871562 18 C 3.660040 4.401528 5.861303 4.259337 2.213818 19 C 4.436958 4.368953 2.443201 4.849400 5.816467 20 C 4.712737 4.803817 2.431764 4.633091 6.126479 21 C 4.793303 2.523224 3.432259 5.994423 5.377191 22 C 3.901907 4.474044 6.137318 4.769763 2.429245 23 C 5.049989 5.066193 2.783843 5.155511 6.497264 24 C 4.920035 5.545509 6.994399 5.290151 3.574140 25 C 5.581893 3.464106 3.998205 6.491667 6.157276 26 C 6.148229 6.642057 8.275874 6.582616 4.716053 27 C 5.194220 5.858392 7.019214 5.293083 4.109438 28 C 7.334993 7.787894 9.378127 7.641129 5.960171 29 C 6.552635 7.128924 8.285235 6.557593 5.491145 30 C 7.512740 8.005021 9.386608 7.634156 6.288139 31 C 8.884453 9.334656 10.684524 8.932033 7.696549 32 H 1.090399 2.801877 2.632334 2.152491 2.108864 33 H 2.847037 1.088493 3.444001 4.169688 2.625812 34 H 2.715829 1.085470 2.893234 4.193723 3.015675 35 H 2.153325 4.161709 3.516801 1.086999 2.720660 36 H 2.163783 4.222154 2.678453 1.088682 3.432408 37 H 2.157582 4.687469 3.994208 1.088447 2.727143 38 H 3.217930 2.428219 2.676495 3.756504 3.736843 39 H 3.718749 3.897134 2.125243 3.561653 4.885985 40 H 5.153797 5.039872 3.415774 5.639968 6.466156 41 H 5.587938 5.716723 3.414003 5.323911 6.974931 42 H 4.944827 2.859055 3.758620 6.230494 5.517230 43 H 4.933332 5.330104 7.130681 5.814601 3.485154 44 H 6.436051 4.443753 4.779767 7.212174 7.011278 45 H 6.334670 6.772646 8.533181 6.911535 4.843303 46 H 4.540587 5.304099 6.188338 4.506061 3.702656 47 H 8.272257 8.666158 10.353222 8.624337 6.853510 48 H 7.012700 7.594250 8.542597 6.864631 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619215 6.743744 0.000000 19 C 1.380356 2.780337 7.973492 0.000000 20 C 2.749484 1.388180 8.081503 2.420999 0.000000 21 C 3.411195 4.181972 6.837483 4.138597 4.803812 22 C 6.632004 7.218705 1.368586 7.986007 8.492540 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888506 7.715627 1.466493 9.231793 9.083901 25 C 4.525959 4.134930 7.348156 5.119646 4.765484 26 C 9.090190 9.062556 2.502832 10.451132 10.430094 27 C 8.093178 7.501538 2.474532 9.380397 8.865631 28 C 10.282686 10.052190 3.768504 11.633542 11.429612 29 C 9.409115 8.664359 3.750663 10.677791 10.015448 30 C 10.430341 9.878536 4.258800 11.741204 11.246259 31 C 11.773290 11.093273 5.685438 13.068103 12.448818 32 H 2.762544 3.831379 4.305309 3.980932 4.797670 33 H 4.117854 4.453414 3.632035 5.440119 5.703949 34 H 2.948166 4.200643 4.652255 4.234415 5.202573 35 H 4.557083 3.782186 4.045576 5.572178 4.940101 36 H 3.380212 2.937127 5.318559 4.155160 3.786870 37 H 4.559447 4.569071 4.300687 5.512993 5.517431 38 H 3.949044 2.841752 4.896192 4.994362 4.150325 39 H 3.343374 1.079620 6.517733 3.859914 2.142392 40 H 2.146495 3.859172 8.638273 1.078888 3.402966 41 H 3.828962 2.159402 8.837535 3.391557 1.079593 42 H 3.353977 4.695497 7.066788 4.018137 5.210603 43 H 7.544367 8.250335 2.210336 8.890064 9.512599 44 H 5.393432 4.647774 8.085992 5.858480 5.159871 45 H 9.205901 9.448169 2.733119 10.573898 10.793908 46 H 7.340228 6.554591 2.660498 8.578733 7.902901 47 H 11.206777 11.074424 4.640827 12.568410 12.452206 48 H 9.752103 8.752584 4.615231 10.962318 10.065354 21 22 23 24 25 21 C 0.000000 22 C 6.794855 0.000000 23 C 4.761402 8.801249 0.000000 24 C 7.897744 2.531738 9.738489 0.000000 25 C 2.087250 7.657522 5.201906 8.123942 0.000000 26 C 8.912037 3.017551 11.033366 1.399133 9.211121 27 C 8.144849 3.765026 9.693219 1.398743 8.035628 28 C 9.995923 4.397304 12.130000 2.417581 10.092673 29 C 9.316023 4.943855 10.919512 2.418359 9.028060 30 C 10.183259 5.202022 12.082840 2.792499 10.012891 31 C 11.438758 6.605203 13.347842 4.219156 11.126537 32 H 4.767297 4.221140 4.829876 5.677535 5.908266 33 H 3.238136 3.781272 6.088227 4.663598 3.880108 34 H 2.642261 4.407049 5.187303 5.938894 4.126775 35 H 6.316357 4.846939 5.700852 4.826864 6.494393 36 H 5.972328 5.788620 4.296141 6.344577 6.424863 37 H 6.863769 4.692655 5.909350 5.329429 7.510092 38 H 3.744356 5.590727 5.039701 5.600782 3.221237 39 H 4.667702 7.183083 3.362910 7.319399 4.212413 40 H 4.590471 8.503286 2.156440 9.960128 5.817960 41 H 5.634741 9.354095 2.137071 9.741051 5.273033 42 H 1.077113 6.822932 4.896189 8.239796 3.143660 43 H 7.510841 1.076284 9.768628 2.937797 8.441418 44 H 3.128142 8.504656 5.726854 8.733899 1.077067 45 H 8.999073 2.718875 11.276377 2.156665 9.516283 46 H 7.569987 4.027602 8.793634 2.139527 7.359006 47 H 10.826004 5.055030 13.115507 3.397024 10.980424 48 H 9.690956 5.882259 11.071087 3.398115 9.190942 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798886 6.118555 8.060097 7.492984 8.367611 33 H 5.703044 5.019581 6.813392 6.250736 7.054007 34 H 6.926575 6.458913 8.164626 7.770920 8.541773 35 H 6.179477 4.576002 7.105032 5.757864 6.928355 36 H 7.654747 6.269172 8.695742 7.498860 8.631318 37 H 6.517842 5.458047 7.591126 6.698836 7.673543 38 H 6.893553 5.307891 7.760136 6.386399 7.542542 39 H 8.694932 6.927773 9.576781 7.998589 9.270925 40 H 11.122733 10.214126 12.353511 11.538808 12.548568 41 H 11.112801 9.389696 12.037529 10.459806 11.744336 42 H 9.189170 8.640733 10.351869 9.866946 10.664742 43 H 2.907821 4.307815 4.240814 5.305470 5.281130 44 H 9.823862 8.506244 10.604125 9.391103 10.408775 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372381 3.318446 0.000000 34 H 9.911848 2.561015 1.772582 0.000000 35 H 8.163803 3.051389 4.246990 4.686943 0.000000 36 H 9.900553 2.502256 4.720186 4.512600 1.770709 37 H 8.970838 2.478024 4.895068 4.821553 1.768282 38 H 8.715575 4.021781 2.545523 3.482432 3.454951 39 H 10.417541 4.279218 4.488036 4.651784 3.449033 40 H 13.901898 4.516217 6.118419 4.701562 6.455074 41 H 12.882415 5.766748 6.551516 6.203974 5.486526 42 H 11.966181 4.685987 3.630045 2.540456 6.708442 43 H 6.613989 5.154434 4.596491 5.166907 5.905070 44 H 11.435233 6.842522 4.767332 5.174756 7.103108 45 H 4.570224 6.834377 5.857744 6.893449 6.666060 46 H 4.584428 5.546680 4.583388 6.002944 3.685519 47 H 2.667837 8.937478 7.673707 8.976874 8.132717 48 H 2.667356 8.015639 6.771165 8.334066 5.953155 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935817 4.793015 0.000000 39 H 3.063009 4.609913 2.380268 0.000000 40 H 4.976347 6.180870 5.966163 4.938723 0.000000 41 H 4.437151 6.202111 4.704951 2.493161 4.286208 42 H 6.206792 6.988932 4.556951 5.337482 4.234671 43 H 6.830252 5.665619 6.565840 8.234529 9.341556 44 H 7.102222 8.264602 3.738049 4.568021 6.585543 45 H 7.990449 6.771010 7.381319 9.192140 11.158471 46 H 5.410915 4.801509 4.454183 5.926739 9.462283 47 H 9.691120 8.522468 8.767285 10.625004 13.251751 48 H 7.718608 7.074508 6.512857 7.983314 11.878999 41 42 43 44 45 41 H 0.000000 42 H 6.127773 0.000000 43 H 10.392975 7.469426 0.000000 44 H 5.467083 4.156406 9.292246 0.000000 45 H 11.550018 9.156997 2.243614 10.206092 0.000000 46 H 8.379811 8.124947 4.776834 7.802281 4.282164 47 H 13.082070 11.137144 4.688181 11.499431 2.448148 48 H 10.403697 10.326782 6.323737 9.446130 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901100 0.0620182 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3311163823 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2913009089 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2670. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3448 796. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2255. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1295 811. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 2 cycles NFock= 2 Conv=0.87D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000563 -0.000003312 -0.000001976 2 9 0.000000339 -0.000003330 -0.000000790 3 9 0.000000126 0.000000053 -0.000000533 4 8 -0.000000308 0.000001518 0.000000516 5 7 -0.000000299 -0.000001833 0.000002775 6 7 0.000000268 0.000000133 -0.000001309 7 7 -0.000000908 -0.000000511 0.000003855 8 7 -0.000001148 -0.000002099 0.000004677 9 7 -0.000000451 0.000004773 0.000000345 10 6 -0.000000000 -0.000000331 0.000000184 11 6 0.000000370 -0.000000542 -0.000001741 12 6 -0.000000269 -0.000001566 0.000001360 13 6 -0.000000040 -0.000000189 -0.000000058 14 6 0.000000583 0.000000934 -0.000003121 15 6 0.000000572 -0.000001033 -0.000001862 16 6 0.000000214 -0.000001689 -0.000000619 17 6 -0.000000193 0.000001420 0.000000051 18 6 0.000000257 -0.000000725 -0.000001256 19 6 0.000000296 -0.000001661 -0.000000683 20 6 -0.000000017 0.000001542 0.000000020 21 6 -0.000000312 -0.000002938 0.000003767 22 6 0.000000591 -0.000002497 -0.000001657 23 6 0.000000052 -0.000000042 -0.000000402 24 6 0.000000183 0.000000458 -0.000001000 25 6 -0.000001014 -0.000000324 0.000005604 26 6 0.000000353 -0.000000191 -0.000001024 27 6 -0.000000099 0.000002328 -0.000000717 28 6 0.000000026 0.000000830 -0.000000466 29 6 -0.000000261 0.000003390 -0.000000202 30 6 -0.000000158 0.000002719 -0.000000365 31 6 -0.000000096 0.000003880 0.000000115 32 1 0.000000611 -0.000001817 -0.000002394 33 1 -0.000000306 -0.000001598 0.000001616 34 1 0.000000105 -0.000003193 0.000000692 35 1 0.000000404 0.000002219 -0.000002604 36 1 0.000000607 0.000001334 -0.000003155 37 1 0.000000905 0.000000746 -0.000004427 38 1 -0.000000423 0.000001399 0.000001959 39 1 -0.000000241 0.000002611 0.000000506 40 1 0.000000431 -0.000002883 -0.000000987 41 1 -0.000000281 0.000002781 0.000000227 42 1 -0.000000461 -0.000004189 0.000003161 43 1 0.000000613 -0.000003382 -0.000001718 44 1 -0.000001338 0.000000404 0.000006200 45 1 0.000000372 -0.000001626 -0.000001333 46 1 -0.000000016 0.000002843 -0.000000527 47 1 0.000000133 0.000000344 -0.000000719 48 1 -0.000000335 0.000004843 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006200 RMS 0.000001818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000344 RMS 0.000000058 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= -6.55D-11 DEPred=-5.28D-12 R= 1.24D+01 Trust test= 1.24D+01 RLast= 3.65D-05 DXMaxT set to 2.52D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00083 0.00242 0.00329 0.00429 0.00623 Eigenvalues --- 0.00773 0.00989 0.01325 0.01385 0.01596 Eigenvalues --- 0.01705 0.01858 0.01918 0.02111 0.02120 Eigenvalues --- 0.02180 0.02185 0.02193 0.02219 0.02228 Eigenvalues --- 0.02230 0.02241 0.02256 0.02261 0.02284 Eigenvalues --- 0.02293 0.02315 0.02320 0.02332 0.02378 Eigenvalues --- 0.02465 0.02498 0.02539 0.03290 0.03941 Eigenvalues --- 0.04775 0.04924 0.05133 0.05234 0.05551 Eigenvalues --- 0.05668 0.05747 0.05967 0.06273 0.06590 Eigenvalues --- 0.07577 0.08035 0.08384 0.09314 0.12801 Eigenvalues --- 0.15095 0.15464 0.15650 0.15976 0.15986 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16010 Eigenvalues --- 0.16024 0.16056 0.16079 0.16570 0.17052 Eigenvalues --- 0.17979 0.19105 0.20265 0.21918 0.22163 Eigenvalues --- 0.22696 0.22787 0.23084 0.23798 0.23996 Eigenvalues --- 0.24233 0.24528 0.24651 0.24962 0.25080 Eigenvalues --- 0.25151 0.25610 0.25850 0.27048 0.27503 Eigenvalues --- 0.28064 0.29372 0.29909 0.29966 0.31442 Eigenvalues --- 0.32306 0.32986 0.33721 0.34598 0.34935 Eigenvalues --- 0.34980 0.35041 0.35243 0.35386 0.35846 Eigenvalues --- 0.35935 0.35946 0.35977 0.36022 0.36075 Eigenvalues --- 0.36162 0.36270 0.36406 0.36513 0.36652 Eigenvalues --- 0.38221 0.41481 0.42079 0.42198 0.42925 Eigenvalues --- 0.43533 0.45106 0.45365 0.46143 0.46742 Eigenvalues --- 0.47211 0.47339 0.47981 0.48085 0.48249 Eigenvalues --- 0.48527 0.49624 0.50612 0.51603 0.52547 Eigenvalues --- 0.53642 0.53773 0.55752 0.57591 0.61219 Eigenvalues --- 0.64994 0.65973 1.28560 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-4.12238987D-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= 8.33918806D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004718 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 -0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 -0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 -0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 -0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 -0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 0.00000 0.00000 0.00000 0.00000 2.64378 R48 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 -0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 -0.00000 0.00000 0.00000 0.00000 1.86440 A3 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A4 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A5 2.26836 0.00000 0.00000 0.00000 0.00000 2.26836 A6 1.95327 0.00000 0.00000 0.00000 0.00000 1.95327 A7 1.79047 -0.00000 0.00000 -0.00000 -0.00000 1.79047 A8 1.79172 -0.00000 0.00000 -0.00000 -0.00000 1.79172 A9 1.87203 0.00000 0.00000 0.00000 0.00000 1.87203 A10 1.89699 -0.00000 0.00000 -0.00000 -0.00000 1.89699 A11 1.92939 -0.00000 0.00000 -0.00000 -0.00000 1.92939 A12 1.92145 -0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91218 0.00000 0.00000 0.00000 0.00000 1.91219 A14 1.93088 0.00000 0.00000 -0.00000 -0.00000 1.93088 A15 1.93906 0.00000 0.00000 0.00000 0.00000 1.93906 A16 1.94826 -0.00000 0.00000 0.00000 0.00000 1.94827 A17 1.85396 0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92373 0.00000 0.00000 0.00000 0.00000 1.92373 A19 1.91261 -0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.88394 -0.00000 0.00000 -0.00000 -0.00000 1.88394 A21 1.92835 -0.00000 0.00000 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2.10740 A59 2.25156 -0.00000 0.00000 0.00000 0.00000 2.25156 A60 2.06724 0.00000 0.00000 0.00000 0.00000 2.06724 A61 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A62 2.13285 -0.00000 0.00000 0.00000 0.00000 2.13285 A63 2.12397 -0.00000 0.00000 -0.00000 -0.00000 2.12396 A64 2.08456 0.00000 0.00000 0.00000 0.00000 2.08457 A65 2.07466 0.00000 0.00000 -0.00000 -0.00000 2.07465 A66 2.00363 0.00000 0.00000 0.00000 0.00000 2.00363 A67 2.12317 -0.00000 0.00000 -0.00000 -0.00000 2.12317 A68 2.15637 -0.00000 0.00000 -0.00000 -0.00000 2.15637 A69 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A70 2.09974 -0.00000 0.00000 0.00000 0.00000 2.09974 A71 2.07486 0.00000 0.00000 -0.00000 -0.00000 2.07486 A72 2.10908 -0.00000 0.00000 0.00000 0.00000 2.10908 A73 2.07370 0.00000 0.00000 0.00000 0.00000 2.07370 A74 2.10040 0.00000 0.00000 -0.00000 -0.00000 2.10040 A75 2.09040 -0.00000 0.00000 0.00000 0.00000 2.09040 A76 2.09970 0.00000 0.00000 -0.00000 -0.00000 2.09970 A77 2.09308 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00559 D85 0.00358 0.00000 0.00000 0.00000 0.00000 0.00358 D86 -3.13963 0.00000 0.00000 -0.00001 -0.00001 -3.13964 D87 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D88 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D89 -3.07210 -0.00000 0.00000 -0.00008 -0.00008 -3.07217 D90 0.06919 -0.00000 0.00000 -0.00008 -0.00008 0.06911 D91 0.07132 -0.00000 0.00000 -0.00008 -0.00008 0.07124 D92 -3.07058 -0.00000 0.00000 -0.00008 -0.00008 -3.07066 D93 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D94 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D95 -0.00254 0.00000 0.00000 -0.00000 -0.00000 -0.00254 D96 3.13806 -0.00000 0.00000 -0.00000 -0.00000 3.13806 D97 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13968 D98 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D99 -0.00204 -0.00000 0.00000 0.00000 0.00000 -0.00204 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13968 0.00000 0.00000 -0.00000 -0.00000 -3.13968 D102 0.00713 0.00000 0.00000 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0.00000 0.00000 -0.00116 D121 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000303 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.486204D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747123 -1.563795 2.599329 2 9 0 -3.557631 -0.956631 1.729429 3 9 0 -6.923143 -0.957255 -1.513379 4 8 0 -0.782911 0.324094 -1.209772 5 7 0 -2.191437 1.985867 0.816354 6 7 0 1.565467 -1.040967 0.233153 7 7 0 -1.983733 2.729467 -0.291351 8 7 0 -3.807492 3.454268 0.812098 9 7 0 8.668247 0.759156 -1.745482 10 6 0 -1.504159 -0.181155 -0.113060 11 6 0 -0.862872 -1.542501 0.272632 12 6 0 -1.381591 0.814044 1.060320 13 6 0 -2.968666 -0.393860 -0.487145 14 6 0 -0.774670 -2.470205 -0.935800 15 6 0 0.493707 -1.360436 0.886689 16 6 0 -3.929638 -0.773782 0.442633 17 6 0 -3.407248 -0.212294 -1.795933 18 6 0 2.658684 -0.932248 1.061387 19 6 0 -5.260513 -0.969849 0.133261 20 6 0 -4.733928 -0.398482 -2.159660 21 6 0 -3.287248 2.421185 1.450491 22 6 0 2.399395 -1.179327 2.382276 23 6 0 -5.637036 -0.774480 -1.183359 24 6 0 3.956220 -0.572929 0.480100 25 6 0 -2.977921 3.597056 -0.246051 26 6 0 5.120868 -0.526414 1.254055 27 6 0 4.038301 -0.268153 -0.882565 28 6 0 6.333143 -0.183486 0.688115 29 6 0 5.245860 0.075388 -1.460255 30 6 0 6.401983 0.119878 -0.675891 31 6 0 7.652173 0.472720 -1.265704 32 1 0 -1.515928 -1.984401 1.025767 33 1 0 -0.339397 1.116144 1.146248 34 1 0 -1.705969 0.376713 1.999343 35 1 0 -0.102073 -2.047175 -1.677572 36 1 0 -1.756506 -2.606797 -1.385877 37 1 0 -0.393726 -3.443802 -0.632970 38 1 0 -1.027718 1.260007 -1.300216 39 1 0 -2.679627 0.076315 -2.539473 40 1 0 -5.971669 -1.260268 0.890832 41 1 0 -5.066822 -0.256759 -3.176822 42 1 0 -3.654514 1.967353 2.355657 43 1 0 3.074129 -1.158239 3.220534 44 1 0 -3.100063 4.356495 -0.999979 45 1 0 5.085345 -0.764179 2.307587 46 1 0 3.139077 -0.304130 -1.478879 47 1 0 7.227441 -0.151201 1.293140 48 1 0 5.300283 0.309862 -2.513454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433539 0.000000 3 F 8.724405 4.673594 0.000000 4 O 4.518227 4.240075 6.279848 0.000000 5 N 4.941076 3.370235 6.039757 2.975000 0.000000 6 N 2.557699 5.337797 8.666826 3.075760 4.859647 7 N 5.851982 4.488655 6.283554 2.841001 1.350219 8 N 7.008542 4.512201 5.880192 4.799379 2.183541 9 N 9.328328 12.825405 15.687300 9.476320 11.224997 10 C 3.786425 2.865811 5.650541 1.406505 2.456043 11 C 2.829497 3.118850 6.345017 2.384973 3.809213 12 C 3.543175 2.884119 6.361621 2.398288 1.445177 13 C 4.970126 2.361523 4.124132 2.411467 2.822462 14 C 3.954057 4.139955 6.358171 2.807710 4.993380 15 C 1.743189 4.157716 7.805930 2.977003 4.291001 16 C 5.210331 1.351913 3.580603 3.719902 3.282784 17 C 6.197070 3.606221 3.605042 2.741978 3.624107 18 C 2.533414 6.252155 9.921767 4.310584 5.665608 19 C 6.521193 2.334039 2.340068 4.850459 4.315334 20 C 7.351724 4.101246 2.350015 4.127340 4.583234 21 C 5.785848 3.400081 5.780840 4.212659 1.338818 22 C 1.710243 5.996828 10.106194 5.028932 5.791917 23 C 7.462521 3.583495 1.340296 4.976956 4.846702 24 C 3.971303 7.626664 11.067168 5.110742 6.667398 25 C 6.971837 4.997465 6.157325 4.056983 2.084033 26 C 4.692075 8.702149 12.365376 6.453558 7.744220 27 C 4.963278 8.061929 11.001184 4.868460 6.839340 28 C 6.063136 9.975444 13.460105 7.382265 8.797216 29 C 6.277402 9.420222 12.212854 6.039095 8.009136 30 C 6.748279 10.302346 13.394798 7.207596 8.919394 31 C 8.171022 11.690747 14.647390 8.436579 10.174539 32 H 2.788262 2.391652 6.061375 3.296074 4.032765 33 H 3.236363 3.872147 7.397182 2.524852 2.072510 34 H 3.184840 2.297675 6.429432 3.339645 2.055364 35 H 4.387103 4.973714 6.909551 2.511035 5.181751 36 H 4.820567 3.958817 5.425071 3.093384 5.111902 37 H 3.909440 4.666610 7.042111 3.831606 5.900306 38 H 5.131312 4.526885 6.302200 0.971618 2.522099 39 H 6.390606 4.478994 4.486487 2.329598 3.891823 40 H 6.939254 2.573523 2.603334 5.817727 4.983281 41 H 8.299048 5.180616 2.589144 4.749586 5.407648 42 H 5.648255 2.991861 5.848651 4.864020 2.123768 43 H 2.442402 6.800314 11.063263 6.058191 6.587235 44 H 7.925004 5.990688 6.566237 4.655477 3.121625 45 H 4.420935 8.664429 12.603208 6.927668 7.920738 46 H 4.892850 7.454186 10.083454 3.981089 6.239115 47 H 6.759887 10.823901 14.448713 8.405724 9.670038 48 H 7.098056 9.902963 12.329553 6.221336 8.367943 6 7 8 9 10 6 N 0.000000 7 N 5.204622 0.000000 8 N 7.029295 2.251451 0.000000 9 N 7.589791 10.929835 13.017254 0.000000 10 C 3.206515 2.955249 4.401995 10.345377 0.000000 11 C 2.479904 4.452428 5.824904 10.010627 1.553471 12 C 3.579165 2.420419 3.594077 10.434308 1.543458 13 C 4.636371 3.280792 4.147258 11.761403 1.526422 14 C 2.980841 5.377149 6.881318 10.012644 2.539450 15 C 1.295314 4.924712 6.456566 8.845570 2.526197 16 C 5.505583 4.074068 4.245919 12.878061 2.557919 17 C 5.434315 3.597794 4.517267 12.114612 2.540626 18 C 1.375833 6.065483 7.817614 6.845013 4.390071 19 C 6.827081 4.960093 4.705837 14.160844 3.846155 20 C 6.769100 4.564889 4.953111 13.458453 3.829779 21 C 6.084180 2.197317 1.321159 12.486410 3.520834 22 C 2.309396 6.452810 7.903234 7.752072 4.739281 23 C 7.345308 5.140034 5.021095 14.398234 4.310249 24 C 2.448621 6.839883 8.752357 5.378742 5.506457 25 C 6.510243 1.320293 1.352130 12.080364 4.057652 26 C 3.734686 7.966454 9.785538 4.820146 6.773418 27 C 2.820812 6.752788 8.847868 4.820414 5.596300 28 C 4.865491 8.866514 10.774094 3.501954 7.878146 29 C 4.202282 7.789575 9.926913 3.501661 6.887924 30 C 5.056265 8.790794 10.842769 2.586243 7.931865 31 C 6.448707 9.944494 12.022097 1.159586 9.251733 32 H 3.318629 4.916726 5.905594 10.905244 2.132782 33 H 3.019168 2.715389 4.195969 9.467164 2.150700 34 H 3.978886 3.295434 3.911176 11.036047 2.194126 35 H 2.728372 5.317760 7.084805 9.208616 2.809907 36 H 4.013550 5.452094 6.765659 10.960585 2.750905 37 H 3.219040 6.383892 7.831053 10.050964 3.485432 38 H 3.790818 2.022643 4.123566 9.719097 1.926988 39 H 5.191973 3.546482 4.890365 11.396093 2.708412 40 H 7.568952 5.763607 5.188131 15.011841 4.704352 41 H 7.498677 5.171936 5.591879 13.846766 4.699460 42 H 6.387739 3.221642 2.148695 13.043371 3.915951 43 H 3.348770 7.282139 8.627426 7.722168 5.747022 44 H 7.240192 2.096561 2.144317 12.328412 4.891197 45 H 4.095050 8.302523 9.955617 5.620064 7.044218 46 H 2.439309 6.070923 8.223682 5.636788 4.841511 47 H 5.828654 9.780315 11.618973 3.483949 8.844158 48 H 4.828813 7.990564 10.193044 3.483508 7.232110 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053869 0.000000 15 C 1.500173 2.876675 3.848339 2.482304 0.000000 16 C 3.166210 3.065171 1.390071 3.838197 4.484120 17 C 3.538681 3.648950 1.392209 3.573297 4.871564 18 C 3.660041 4.401518 5.861303 4.259341 2.213818 19 C 4.436959 4.368953 2.443201 4.849407 5.816465 20 C 4.712738 4.803816 2.431764 4.633097 6.126480 21 C 4.793303 2.523224 3.432259 5.994424 5.377188 22 C 3.901907 4.474031 6.137313 4.769767 2.429244 23 C 5.049990 5.066193 2.783843 5.155518 6.497264 24 C 4.920037 5.545501 6.994403 5.290156 3.574141 25 C 5.581892 3.464106 3.998202 6.491666 6.157275 26 C 6.148233 6.642013 8.275862 6.582640 4.716054 27 C 5.194222 5.858429 7.019241 5.293067 4.109439 28 C 7.334997 7.787858 9.378120 7.641151 5.960173 29 C 6.552638 7.128956 8.285262 6.557581 5.491147 30 C 7.512744 8.005019 9.386619 7.634162 6.288141 31 C 8.884458 9.334656 10.684537 8.932039 7.696551 32 H 1.090399 2.801881 2.632332 2.152491 2.108864 33 H 2.847038 1.088493 3.444000 4.169686 2.625811 34 H 2.715829 1.085470 2.893235 4.193724 3.015669 35 H 2.153325 4.161706 3.516806 1.086999 2.720662 36 H 2.163783 4.222155 2.678458 1.088682 3.432408 37 H 2.157582 4.687469 3.994212 1.088447 2.727144 38 H 3.217930 2.428217 2.676497 3.756502 3.736844 39 H 3.718749 3.897133 2.125243 3.561655 4.885988 40 H 5.153798 5.039872 3.415774 5.639976 6.466153 41 H 5.587939 5.716722 3.414003 5.323917 6.974934 42 H 4.944829 2.859055 3.758622 6.230499 5.517226 43 H 4.933331 5.330091 7.130675 5.814604 3.485153 44 H 6.436049 4.443752 4.779763 7.212170 7.011277 45 H 6.334675 6.772572 8.533156 6.911574 4.843306 46 H 4.540589 5.304176 6.188385 4.506021 3.702658 47 H 8.272262 8.666103 10.353206 8.624368 6.853512 48 H 7.012703 7.594307 8.542637 6.864605 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619211 6.743748 0.000000 19 C 1.380356 2.780337 7.973489 0.000000 20 C 2.749484 1.388180 8.081507 2.420999 0.000000 21 C 3.411195 4.181971 6.837472 4.138597 4.803810 22 C 6.631994 7.218704 1.368586 7.985997 8.492537 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888505 7.715636 1.466494 9.231794 9.083911 25 C 4.525956 4.134925 7.348150 5.119642 4.765478 26 C 9.090174 9.062552 2.502833 10.451119 10.430091 27 C 8.093199 7.501571 2.474533 9.380417 8.865662 28 C 10.282674 10.052191 3.768504 11.633533 11.429615 29 C 9.409136 8.664393 3.750664 10.677813 10.015482 30 C 10.430346 9.878555 4.258802 11.741212 11.246278 31 C 11.773298 11.093294 5.685439 13.068113 12.448841 32 H 2.762543 3.831377 4.305309 3.980930 4.797667 33 H 4.117854 4.453412 3.632025 5.440119 5.703947 34 H 2.948167 4.200643 4.652240 4.234416 5.202573 35 H 4.557089 3.782193 4.045582 5.572186 4.940109 36 H 3.380221 2.937131 5.318563 4.155171 3.786877 37 H 4.559453 4.569074 4.300692 5.513001 5.517437 38 H 3.949046 2.841754 4.896193 4.994364 4.150328 39 H 3.343374 1.079620 6.517741 3.859914 2.142392 40 H 2.146494 3.859172 8.638268 1.078888 3.402966 41 H 3.828962 2.159402 8.837541 3.391557 1.079593 42 H 3.353979 4.695499 7.066774 4.018139 5.210605 43 H 7.544355 8.250333 2.210336 8.890051 9.512595 44 H 5.393428 4.647767 8.085988 5.858475 5.159862 45 H 9.205871 9.448152 2.733120 10.573872 10.793894 46 H 7.340267 6.554641 2.660499 8.578770 7.902947 47 H 11.206756 11.074416 4.640828 12.568393 12.452201 48 H 9.752137 8.752632 4.615231 10.962352 10.065401 21 22 23 24 25 21 C 0.000000 22 C 6.794837 0.000000 23 C 4.761401 8.801242 0.000000 24 C 7.897734 2.531738 9.738494 0.000000 25 C 2.087250 7.657511 5.201900 8.123939 0.000000 26 C 8.911977 3.017548 11.033359 1.399133 9.211064 27 C 8.144898 3.765029 9.693244 1.398743 8.035693 28 C 9.995872 4.397301 12.129999 2.417581 10.092625 29 C 9.316069 4.943857 10.919540 2.418360 9.028123 30 C 10.183256 5.202022 12.082854 2.792500 10.012898 31 C 11.438757 6.605203 13.347860 4.219157 11.126548 32 H 4.767300 4.221139 4.829873 5.677536 5.908266 33 H 3.238135 3.781262 6.088226 4.663588 3.880107 34 H 2.642262 4.407029 5.187304 5.938880 4.126775 35 H 6.316357 4.846944 5.700861 4.826872 6.494390 36 H 5.972332 5.788623 4.296150 6.344582 6.424862 37 H 6.863771 4.692662 5.909357 5.329434 7.510090 38 H 3.744356 5.590724 5.039703 5.600787 3.221235 39 H 4.667701 7.183085 3.362910 7.319412 4.212408 40 H 4.590471 8.503273 2.156440 9.960126 5.817957 41 H 5.634739 9.354095 2.137071 9.741064 5.273027 42 H 1.077113 6.822911 4.896190 8.239783 3.143660 43 H 7.510821 1.076284 9.768619 2.937797 8.441407 44 H 3.128142 8.504647 5.726846 8.733899 1.077067 45 H 8.998970 2.718870 11.276358 2.156666 9.516181 46 H 7.570086 4.027607 8.793674 2.139527 7.359129 47 H 10.825923 5.055026 13.115497 3.397024 10.980343 48 H 9.691038 5.882262 11.071128 3.398115 9.191051 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783031 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708876 2.447010 2.446644 1.426658 32 H 6.798890 6.118554 8.060101 7.492984 8.367613 33 H 5.702992 5.019622 6.813349 6.250770 7.054002 34 H 6.926528 6.458938 8.164586 7.770942 8.541764 35 H 6.179503 4.575987 7.105056 5.757854 6.928364 36 H 7.654770 6.269160 8.695763 7.498851 8.631325 37 H 6.517880 5.458013 7.591158 6.698807 7.673546 38 H 6.893526 5.307942 7.760116 6.386447 7.542555 39 H 8.694932 6.927810 9.576786 7.998628 9.270948 40 H 11.122717 10.214143 12.353499 11.538827 12.548573 41 H 11.112803 9.389729 12.037537 10.459843 11.744360 42 H 9.189109 8.640774 10.351816 9.866984 10.664735 43 H 2.907815 4.307819 4.240809 5.305472 5.281129 44 H 9.823806 8.506315 10.604078 9.391175 10.408787 45 H 1.080614 3.394026 2.125299 3.863583 3.378792 46 H 3.383169 1.079578 3.861668 2.140774 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764342 0.000000 33 H 8.372378 3.318451 0.000000 34 H 9.911840 2.561020 1.772582 0.000000 35 H 8.163813 3.051389 4.246984 4.686942 0.000000 36 H 9.900561 2.502255 4.720184 4.512604 1.770709 37 H 8.970841 2.478024 4.895066 4.821555 1.768282 38 H 8.715591 4.021782 2.545518 3.482430 3.454949 39 H 10.417567 4.279215 4.488034 4.651784 3.449039 40 H 13.901905 4.516215 6.118419 4.701564 6.455082 41 H 12.882443 5.766745 6.551514 6.203975 5.486536 42 H 11.966176 4.685992 3.630045 2.540458 6.708444 43 H 6.613989 5.154432 4.596482 5.166886 5.905075 44 H 11.435249 6.842521 4.767330 5.174756 7.103103 45 H 4.570223 6.834384 5.857658 6.893372 6.666099 46 H 4.584428 5.546678 4.583476 6.003003 3.685476 47 H 2.667838 8.937483 7.673642 8.976815 8.132750 48 H 2.667357 8.015638 6.771226 8.334108 5.953131 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935815 4.793013 0.000000 39 H 3.063009 4.609915 2.380270 0.000000 40 H 4.976358 6.180877 5.966165 4.938723 0.000000 41 H 4.437156 6.202117 4.704954 2.493161 4.286208 42 H 6.206799 6.988937 4.556951 5.337483 4.234673 43 H 6.830254 5.665625 6.565838 8.234531 9.341540 44 H 7.102218 8.264599 3.738047 4.568014 6.585538 45 H 7.990484 6.771076 7.381267 9.192127 11.158443 46 H 5.410883 4.801436 4.454281 5.926796 9.462315 47 H 9.691149 8.522517 8.767248 10.625002 13.251731 48 H 7.718587 7.074456 6.512934 7.983368 11.879030 41 42 43 44 45 41 H 0.000000 42 H 6.127774 0.000000 43 H 10.392974 7.469402 0.000000 44 H 5.467074 4.156406 9.292237 0.000000 45 H 11.550009 9.156894 2.243601 10.205988 0.000000 46 H 8.379858 8.125034 4.776840 7.802412 4.282164 47 H 13.082071 11.137062 4.688174 11.499350 2.448147 48 H 10.403748 10.326853 6.323741 9.446251 4.943905 46 47 48 46 H 0.000000 47 H 4.941881 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901109 0.0620181 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3311423681 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2913268912 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.chk" B after Tr= -0.000000 -0.000002 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2967. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2227 2075. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2967. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1470 395. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000544 -0.000003213 -0.000001998 2 9 0.000000393 -0.000003333 -0.000000823 3 9 0.000000128 0.000000044 -0.000000526 4 8 -0.000000145 0.000001257 0.000000544 5 7 -0.000000907 -0.000001645 0.000003270 6 7 0.000000203 0.000000072 -0.000001394 7 7 -0.000000526 0.000000007 0.000003715 8 7 -0.000000657 -0.000002313 0.000005422 9 7 -0.000000379 0.000004818 0.000000337 10 6 0.000000035 -0.000000303 0.000000035 11 6 0.000000489 -0.000000674 -0.000001781 12 6 -0.000000026 -0.000001815 0.000001368 13 6 0.000000056 -0.000000189 -0.000000203 14 6 0.000000560 0.000000980 -0.000003121 15 6 0.000000509 -0.000000920 -0.000001791 16 6 0.000000280 -0.000001726 -0.000000477 17 6 -0.000000189 0.000001406 0.000000065 18 6 0.000000253 -0.000000641 -0.000001392 19 6 0.000000190 -0.000001678 -0.000000706 20 6 -0.000000033 0.000001518 0.000000050 21 6 -0.000000786 -0.000002917 0.000003604 22 6 0.000000563 -0.000002533 -0.000001565 23 6 0.000000069 -0.000000019 -0.000000468 24 6 0.000000292 0.000000490 -0.000000965 25 6 -0.000001290 -0.000000591 0.000005046 26 6 0.000000235 -0.000000243 -0.000000979 27 6 0.000000012 0.000002368 -0.000000691 28 6 0.000000052 0.000000835 -0.000000663 29 6 -0.000000104 0.000003453 -0.000000139 30 6 -0.000000104 0.000002778 -0.000000461 31 6 -0.000000450 0.000003718 0.000000232 32 1 0.000000593 -0.000001794 -0.000002376 33 1 -0.000000193 -0.000001614 0.000001681 34 1 0.000000021 -0.000003146 0.000000745 35 1 0.000000392 0.000002206 -0.000002600 36 1 0.000000610 0.000001341 -0.000003167 37 1 0.000000885 0.000000754 -0.000004427 38 1 -0.000000548 0.000001463 0.000001945 39 1 -0.000000267 0.000002633 0.000000523 40 1 0.000000413 -0.000002890 -0.000000990 41 1 -0.000000261 0.000002781 0.000000239 42 1 -0.000000324 -0.000004110 0.000002876 43 1 0.000000638 -0.000003450 -0.000001694 44 1 -0.000001317 0.000000469 0.000006171 45 1 0.000000381 -0.000001657 -0.000001339 46 1 -0.000000088 0.000002874 -0.000000542 47 1 0.000000159 0.000000291 -0.000000688 48 1 -0.000000361 0.000004861 0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006171 RMS 0.000001820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000059 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= 1.73D-11 DEPred=-1.49D-11 R=-1.16D+00 Trust test=-1.16D+00 RLast= 1.58D-04 DXMaxT set to 1.26D-01 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00091 0.00254 0.00320 0.00420 0.00623 Eigenvalues --- 0.00774 0.00994 0.01317 0.01397 0.01597 Eigenvalues --- 0.01705 0.01857 0.01919 0.02110 0.02120 Eigenvalues --- 0.02180 0.02186 0.02193 0.02221 0.02228 Eigenvalues --- 0.02229 0.02240 0.02256 0.02263 0.02284 Eigenvalues --- 0.02292 0.02315 0.02320 0.02332 0.02423 Eigenvalues --- 0.02469 0.02492 0.02543 0.03287 0.03914 Eigenvalues --- 0.04731 0.04924 0.05137 0.05224 0.05550 Eigenvalues --- 0.05668 0.05747 0.05983 0.06286 0.06570 Eigenvalues --- 0.07562 0.08026 0.08412 0.09305 0.12784 Eigenvalues --- 0.15052 0.15481 0.15652 0.15976 0.15986 Eigenvalues --- 0.16000 0.16000 0.16002 0.16006 0.16011 Eigenvalues --- 0.16026 0.16058 0.16075 0.16576 0.17059 Eigenvalues --- 0.17901 0.19084 0.20137 0.21908 0.22163 Eigenvalues --- 0.22594 0.22806 0.23099 0.23845 0.23978 Eigenvalues --- 0.24236 0.24490 0.24661 0.24959 0.25084 Eigenvalues --- 0.25153 0.25652 0.25842 0.27069 0.27493 Eigenvalues --- 0.28020 0.29367 0.29825 0.29985 0.31334 Eigenvalues --- 0.32247 0.32991 0.33694 0.34592 0.34929 Eigenvalues --- 0.34982 0.35040 0.35226 0.35366 0.35852 Eigenvalues --- 0.35933 0.35948 0.35978 0.36022 0.36075 Eigenvalues --- 0.36163 0.36297 0.36398 0.36500 0.36659 Eigenvalues --- 0.38044 0.41485 0.42018 0.42210 0.42922 Eigenvalues --- 0.43528 0.45119 0.45302 0.46149 0.46719 Eigenvalues --- 0.47175 0.47345 0.47979 0.48100 0.48264 Eigenvalues --- 0.48534 0.49651 0.50438 0.51528 0.52786 Eigenvalues --- 0.53625 0.53751 0.55718 0.57510 0.61047 Eigenvalues --- 0.65077 0.65819 1.28604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-5.87903280D-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: 0.35597 0.64403 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003343 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 -0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 -0.00000 0.00000 0.00000 2.55474 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 0.00000 -0.00000 0.00000 0.00000 2.65791 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 0.00000 -0.00000 0.00000 2.55154 R8 2.73099 0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 -0.00000 -0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 0.00000 -0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 0.00000 -0.00000 0.00000 0.00000 2.49499 R13 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-0.00000 -0.00000 -0.00000 3.13968 D98 -0.00090 -0.00000 -0.00000 -0.00000 -0.00000 -0.00090 D99 -0.00204 0.00000 -0.00000 0.00000 -0.00000 -0.00204 D100 3.14057 0.00000 -0.00000 0.00000 -0.00000 3.14057 D101 -3.13968 -0.00000 0.00000 0.00000 0.00000 -3.13968 D102 0.00712 0.00000 0.00000 0.00000 0.00001 0.00713 D103 0.00221 -0.00000 0.00000 -0.00000 0.00000 0.00222 D104 -3.13416 0.00000 0.00001 -0.00000 0.00001 -3.13416 D105 3.14051 0.00000 -0.00000 -0.00000 -0.00000 3.14051 D106 0.00051 0.00000 -0.00000 -0.00000 -0.00000 0.00050 D107 -0.00138 -0.00000 -0.00000 -0.00000 -0.00000 -0.00138 D108 -3.14138 0.00000 -0.00000 0.00000 -0.00000 -3.14139 D109 -0.00166 0.00000 -0.00000 0.00000 -0.00000 -0.00166 D110 -3.14043 0.00000 0.00000 -0.00000 0.00000 -3.14043 D111 3.13479 -0.00000 -0.00000 0.00000 -0.00000 3.13478 D112 -0.00398 -0.00000 -0.00000 0.00000 -0.00000 -0.00398 D113 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D114 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D115 3.13999 0.00000 0.00000 -0.00000 0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D118 -3.13994 -0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13903 -0.00000 -0.00000 0.00000 -0.00000 3.13903 D120 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D122 3.14076 -0.00000 -0.00000 0.00000 -0.00000 3.14076 D123 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 -0.00000 0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.520394D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747125 -1.563797 2.599338 2 9 0 -3.557632 -0.956615 1.729434 3 9 0 -6.923141 -0.957261 -1.513378 4 8 0 -0.782908 0.324082 -1.209775 5 7 0 -2.191432 1.985871 0.816340 6 7 0 1.565464 -1.040967 0.233161 7 7 0 -1.983726 2.729464 -0.291369 8 7 0 -3.807483 3.454276 0.812075 9 7 0 8.668234 0.759180 -1.745486 10 6 0 -1.504157 -0.181158 -0.113059 11 6 0 -0.862873 -1.542503 0.272643 12 6 0 -1.381589 0.814049 1.060314 13 6 0 -2.968664 -0.393863 -0.487144 14 6 0 -0.774673 -2.470215 -0.935783 15 6 0 0.493706 -1.360436 0.886699 16 6 0 -3.929638 -0.773776 0.442636 17 6 0 -3.407244 -0.212308 -1.795934 18 6 0 2.658684 -0.932250 1.061393 19 6 0 -5.260513 -0.969843 0.133264 20 6 0 -4.733924 -0.398497 -2.159661 21 6 0 -3.287243 2.421195 1.450474 22 6 0 2.399397 -1.179332 2.382282 23 6 0 -5.637034 -0.774486 -1.183358 24 6 0 3.956218 -0.572929 0.480104 25 6 0 -2.977912 3.597056 -0.246075 26 6 0 5.120878 -0.526472 1.254043 27 6 0 4.038284 -0.268090 -0.882548 28 6 0 6.333151 -0.183539 0.688102 29 6 0 5.245840 0.075457 -1.460240 30 6 0 6.401975 0.119890 -0.675890 31 6 0 7.652163 0.472737 -1.265706 32 1 0 -1.515931 -1.984396 1.025781 33 1 0 -0.339394 1.116148 1.146240 34 1 0 -1.705967 0.376724 1.999340 35 1 0 -0.102075 -2.047192 -1.677558 36 1 0 -1.756509 -2.606810 -1.385858 37 1 0 -0.393729 -3.443811 -0.632946 38 1 0 -1.027714 1.259994 -1.300225 39 1 0 -2.679621 0.076293 -2.539475 40 1 0 -5.971670 -1.260254 0.890836 41 1 0 -5.066817 -0.256782 -3.176825 42 1 0 -3.654510 1.967369 2.355642 43 1 0 3.074133 -1.158242 3.220539 44 1 0 -3.100052 4.356491 -1.000008 45 1 0 5.085366 -0.764292 2.307564 46 1 0 3.139049 -0.304023 -1.478850 47 1 0 7.227458 -0.151300 1.293114 48 1 0 5.300251 0.309981 -2.513428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433547 0.000000 3 F 8.724408 4.673594 0.000000 4 O 4.518233 4.240075 6.279848 0.000000 5 N 4.941087 3.370233 6.039758 2.975000 0.000000 6 N 2.557699 5.337796 8.666824 3.075756 4.859642 7 N 5.851993 4.488653 6.283556 2.841002 1.350219 8 N 7.008553 4.512198 5.880196 4.799380 2.183541 9 N 9.328327 12.825398 15.687289 9.476306 11.224976 10 C 3.786430 2.865811 5.650541 1.406505 2.456043 11 C 2.829497 3.118851 6.345016 2.384974 3.809212 12 C 3.543186 2.884119 6.361622 2.398288 1.445177 13 C 4.970131 2.361523 4.124132 2.411467 2.822462 14 C 3.954053 4.139956 6.358169 2.807711 4.993380 15 C 1.743189 4.157718 7.805930 2.977003 4.291001 16 C 5.210337 1.351913 3.580603 3.719902 3.282783 17 C 6.197073 3.606221 3.605042 2.741977 3.624109 18 C 2.533413 6.252156 9.921766 4.310583 5.665608 19 C 6.521198 2.334039 2.340068 4.850459 4.315333 20 C 7.351727 4.101246 2.350015 4.127340 4.583236 21 C 5.785859 3.400077 5.780843 4.212659 1.338818 22 C 1.710243 5.996834 10.106197 5.028936 5.791926 23 C 7.462525 3.583495 1.340296 4.976956 4.846703 24 C 3.971303 7.626663 11.067165 5.110737 6.667392 25 C 6.971849 4.997462 6.157328 4.056984 2.084033 26 C 4.692076 8.702158 12.365379 6.453567 7.744245 27 C 4.963276 8.061914 11.001170 4.868432 6.839293 28 C 6.063136 9.975450 13.460106 7.382270 8.797233 29 C 6.277401 9.420208 12.212839 6.039068 8.009089 30 C 6.748278 10.302341 13.394789 7.207584 8.919378 31 C 8.171021 11.690741 14.647380 8.436566 10.174520 32 H 2.788262 2.391654 6.061375 3.296074 4.032764 33 H 3.236374 3.872146 7.397183 2.524852 2.072510 34 H 3.184851 2.297674 6.429433 3.339645 2.055364 35 H 4.387100 4.973714 6.909548 2.511035 5.181751 36 H 4.820564 3.958817 5.425068 3.093385 5.111903 37 H 3.909431 4.666612 7.042110 3.831607 5.900306 38 H 5.131319 4.526884 6.302199 0.971618 2.522099 39 H 6.390609 4.478994 4.486488 2.329598 3.891826 40 H 6.939259 2.573523 2.603334 5.817727 4.983280 41 H 8.299051 5.180616 2.589144 4.749586 5.407651 42 H 5.648266 2.991856 5.848652 4.864020 2.123768 43 H 2.442403 6.800321 11.063266 6.058195 6.587245 44 H 7.925015 5.990686 6.566240 4.655478 3.121625 45 H 4.420936 8.664447 12.603217 6.927689 7.920792 46 H 4.892847 7.454161 10.083432 3.981038 6.239034 47 H 6.759888 10.823913 14.448718 8.405736 9.670073 48 H 7.098054 9.902941 12.329530 6.221296 8.367872 6 7 8 9 10 6 N 0.000000 7 N 5.204616 0.000000 8 N 7.029290 2.251451 0.000000 9 N 7.589789 10.929809 13.017226 0.000000 10 C 3.206512 2.955250 4.401995 10.345366 0.000000 11 C 2.479904 4.452429 5.824904 10.010624 1.553471 12 C 3.579160 2.420420 3.594076 10.434292 1.543458 13 C 4.636368 3.280793 4.147259 11.761391 1.526422 14 C 2.980843 5.377150 6.881318 10.012647 2.539450 15 C 1.295314 4.924713 6.456566 8.845568 2.526197 16 C 5.505581 4.074068 4.245919 12.878052 2.557919 17 C 5.434311 3.597797 4.517272 12.114599 2.540626 18 C 1.375832 6.065483 7.817614 6.845013 4.390071 19 C 6.827079 4.960093 4.705838 14.160834 3.846155 20 C 6.769096 4.564893 4.953117 13.458439 3.829779 21 C 6.084174 2.197318 1.321159 12.486387 3.520833 22 C 2.309396 6.452819 7.903242 7.752072 4.739285 23 C 7.345306 5.140035 5.021098 14.398222 4.310249 24 C 2.448620 6.839876 8.752351 5.378741 5.506453 25 C 6.510237 1.320293 1.352130 12.080335 4.057653 26 C 3.734684 7.966481 9.785567 4.820146 6.773426 27 C 2.820812 6.752734 8.847814 4.820413 5.596278 28 C 4.865489 8.866532 10.774114 3.501954 7.878151 29 C 4.202281 7.789520 9.926857 3.501660 6.887903 30 C 5.056264 8.790775 10.842750 2.586243 7.931856 31 C 6.448705 9.944471 12.022073 1.159586 9.251723 32 H 3.318629 4.916726 5.905593 10.905243 2.132782 33 H 3.019162 2.715389 4.195969 9.467147 2.150700 34 H 3.978882 3.295434 3.911175 11.036034 2.194126 35 H 2.728374 5.317760 7.084806 9.208619 2.809907 36 H 4.013551 5.452096 6.765660 10.960587 2.750906 37 H 3.219043 6.383893 7.831053 10.050972 3.485432 38 H 3.790814 2.022644 4.123566 9.719078 1.926988 39 H 5.191968 3.546487 4.890371 11.396077 2.708412 40 H 7.568951 5.763607 5.188131 15.011832 4.704352 41 H 7.498673 5.171941 5.591886 13.846751 4.699460 42 H 6.387734 3.221642 2.148695 13.043350 3.915951 43 H 3.348770 7.282149 8.627436 7.722168 5.747026 44 H 7.240186 2.096561 2.144317 12.328380 4.891198 45 H 4.095046 8.302581 9.955680 5.620065 7.044237 46 H 2.439311 6.070830 8.223592 5.636788 4.841472 47 H 5.828652 9.780353 11.619015 3.483949 8.844169 48 H 4.828814 7.990479 10.192958 3.483507 7.232079 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053868 0.000000 15 C 1.500173 2.876675 3.848339 2.482304 0.000000 16 C 3.166210 3.065171 1.390071 3.838197 4.484120 17 C 3.538680 3.648951 1.392209 3.573295 4.871563 18 C 3.660041 4.401518 5.861303 4.259340 2.213818 19 C 4.436959 4.368953 2.443201 4.849407 5.816465 20 C 4.712737 4.803817 2.431764 4.633095 6.126479 21 C 4.793303 2.523224 3.432260 5.994424 5.377188 22 C 3.901907 4.474039 6.137316 4.769765 2.429245 23 C 5.049990 5.066193 2.783843 5.155516 6.497264 24 C 4.920036 5.545496 6.994399 5.290156 3.574140 25 C 5.581892 3.464106 3.998204 6.491667 6.157275 26 C 6.148231 6.642033 8.275869 6.582628 4.716053 27 C 5.194221 5.858391 7.019222 5.293084 4.109439 28 C 7.334995 7.787870 9.378123 7.641141 5.960172 29 C 6.552637 7.128921 8.285243 6.557596 5.491146 30 C 7.512742 8.005006 9.386610 7.634164 6.288140 31 C 8.884456 9.334641 10.684527 8.932042 7.696550 32 H 1.090399 2.801880 2.632332 2.152491 2.108864 33 H 2.847038 1.088493 3.444000 4.169686 2.625811 34 H 2.715828 1.085470 2.893235 4.193723 3.015669 35 H 2.153325 4.161706 3.516804 1.086999 2.720662 36 H 2.163783 4.222155 2.678458 1.088682 3.432408 37 H 2.157582 4.687469 3.994212 1.088447 2.727143 38 H 3.217931 2.428217 2.676496 3.756503 3.736845 39 H 3.718748 3.897134 2.125242 3.561652 4.885987 40 H 5.153798 5.039872 3.415774 5.639976 6.466153 41 H 5.587937 5.716723 3.414003 5.323913 6.974932 42 H 4.944828 2.859055 3.758622 6.230497 5.517226 43 H 4.933332 5.330099 7.130679 5.814601 3.485154 44 H 6.436050 4.443752 4.779765 7.212172 7.011278 45 H 6.334672 6.772613 8.533171 6.911550 4.843304 46 H 4.540589 5.304112 6.188353 4.506055 3.702657 47 H 8.272259 8.666128 10.353215 8.624352 6.853511 48 H 7.012702 7.594254 8.542610 6.864630 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619212 6.743746 0.000000 19 C 1.380356 2.780337 7.973489 0.000000 20 C 2.749484 1.388180 8.081505 2.420999 0.000000 21 C 3.411194 4.181974 6.837472 4.138596 4.803814 22 C 6.631998 7.218706 1.368586 7.986000 8.492539 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888503 7.715632 1.466494 9.231792 9.083906 25 C 4.525955 4.134930 7.348150 5.119642 4.765483 26 C 9.090181 9.062556 2.502832 10.451125 10.430094 27 C 8.093183 7.501551 2.474532 9.380403 8.865644 28 C 10.282678 10.052192 3.768504 11.633536 11.429615 29 C 9.409119 8.664373 3.750664 10.677798 10.015463 30 C 10.430340 9.878544 4.258801 11.741205 11.246268 31 C 11.773290 11.093282 5.685439 13.068105 12.448829 32 H 2.762543 3.831376 4.305309 3.980930 4.797666 33 H 4.117854 4.453413 3.632025 5.440119 5.703948 34 H 2.948167 4.200644 4.652240 4.234417 5.202574 35 H 4.557088 3.782189 4.045582 5.572185 4.940105 36 H 3.380221 2.937129 5.318563 4.155170 3.786874 37 H 4.559454 4.569072 4.300691 5.513001 5.517435 38 H 3.949044 2.841754 4.896193 4.994363 4.150327 39 H 3.343374 1.079620 6.517738 3.859914 2.142392 40 H 2.146494 3.859172 8.638269 1.078888 3.402966 41 H 3.828962 2.159402 8.837539 3.391557 1.079593 42 H 3.353977 4.695500 7.066774 4.018138 5.210607 43 H 7.544360 8.250336 2.210335 8.890056 9.512598 44 H 5.393428 4.647773 8.085988 5.858475 5.159868 45 H 9.205887 9.448164 2.733119 10.573885 10.793904 46 H 7.340240 6.554610 2.660499 8.578746 7.902920 47 H 11.206766 11.074423 4.640827 12.568401 12.452206 48 H 9.752113 8.752603 4.615231 10.962330 10.065374 21 22 23 24 25 21 C 0.000000 22 C 6.794846 0.000000 23 C 4.761403 8.801245 0.000000 24 C 7.897728 2.531738 9.738491 0.000000 25 C 2.087250 7.657519 5.201903 8.123932 0.000000 26 C 8.912004 3.017550 11.033363 1.399133 9.211093 27 C 8.144850 3.765027 9.693229 1.398743 8.035637 28 C 9.995890 4.397302 12.130000 2.417581 10.092645 29 C 9.316020 4.943855 10.919524 2.418359 9.028064 30 C 10.183240 5.202022 12.082846 2.792499 10.012878 31 C 11.438737 6.605202 13.347850 4.219156 11.126523 32 H 4.767299 4.221139 4.829872 5.677536 5.908266 33 H 3.238135 3.781270 6.088227 4.663582 3.880107 34 H 2.642261 4.407037 5.187305 5.938877 4.126775 35 H 6.316356 4.846942 5.700858 4.826873 6.494391 36 H 5.972332 5.788620 4.296148 6.344583 6.424864 37 H 6.863770 4.692656 5.909356 5.329435 7.510091 38 H 3.744356 5.590730 5.039702 5.600782 3.221236 39 H 4.667704 7.183086 3.362910 7.319406 4.212414 40 H 4.590470 8.503277 2.156440 9.960124 5.817956 41 H 5.634744 9.354096 2.137071 9.741059 5.273033 42 H 1.077113 6.822919 4.896191 8.239778 3.143660 43 H 7.510832 1.076284 9.768623 2.937797 8.441417 44 H 3.128142 8.504656 5.726850 8.733891 1.077067 45 H 8.999028 2.718873 11.276369 2.156666 9.516243 46 H 7.570005 4.027604 8.793650 2.139527 7.359033 47 H 10.825961 5.055028 13.115503 3.397024 10.980385 48 H 9.690964 5.882260 11.071104 3.398115 9.190959 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447010 2.446644 1.426658 32 H 6.798887 6.118556 8.060099 7.492985 8.367613 33 H 5.703016 5.019577 6.813364 6.250729 7.053988 34 H 6.926546 6.458907 8.164598 7.770912 8.541754 35 H 6.179491 4.576005 7.105046 5.757869 6.928366 36 H 7.654758 6.269175 8.695754 7.498864 8.631327 37 H 6.517858 5.458044 7.591143 6.698835 7.673552 38 H 6.893543 5.307902 7.760126 6.386408 7.542540 39 H 8.694935 6.927789 9.576786 7.998605 9.270936 40 H 11.122723 10.214130 12.353503 11.538813 12.548567 41 H 11.112805 9.389712 12.037536 10.459824 11.744349 42 H 9.189135 8.640731 10.351834 9.866940 10.664721 43 H 2.907818 4.307816 4.240811 5.305470 5.281129 44 H 9.823837 8.506256 10.604098 9.391111 10.408764 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764341 0.000000 33 H 8.372362 3.318451 0.000000 34 H 9.911828 2.561019 1.772582 0.000000 35 H 8.163815 3.051389 4.246984 4.686941 0.000000 36 H 9.900563 2.502255 4.720185 4.512603 1.770709 37 H 8.970848 2.478024 4.895066 4.821554 1.768282 38 H 8.715574 4.021782 2.545519 3.482430 3.454949 39 H 10.417554 4.279213 4.488035 4.651785 3.449034 40 H 13.901898 4.516216 6.118419 4.701563 6.455081 41 H 12.882430 5.766744 6.551515 6.203976 5.486531 42 H 11.966158 4.685989 3.630045 2.540457 6.708442 43 H 6.613988 5.154433 4.596491 5.166895 5.905073 44 H 11.435220 6.842522 4.767330 5.174756 7.103105 45 H 4.570224 6.834379 5.857708 6.893412 6.666077 46 H 4.584428 5.546681 4.583400 6.002950 3.685514 47 H 2.667837 8.937480 7.673672 8.976840 8.132734 48 H 2.667356 8.015641 6.771165 8.334064 5.953156 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935816 4.793014 0.000000 39 H 3.063007 4.609912 2.380271 0.000000 40 H 4.976358 6.180878 5.966163 4.938723 0.000000 41 H 4.437153 6.202114 4.704954 2.493162 4.286208 42 H 6.206798 6.988935 4.556951 5.337486 4.234671 43 H 6.830252 5.665619 6.565845 8.234533 9.341546 44 H 7.102221 8.264600 3.738048 4.568021 6.585537 45 H 7.990462 6.771034 7.381302 9.192138 11.158456 46 H 5.410911 4.801494 4.454209 5.926761 9.462294 47 H 9.691134 8.522490 8.767270 10.625007 13.251739 48 H 7.718610 7.074502 6.512874 7.983336 11.879009 41 42 43 44 45 41 H 0.000000 42 H 6.127777 0.000000 43 H 10.392976 7.469413 0.000000 44 H 5.467082 4.156406 9.292247 0.000000 45 H 11.550017 9.156949 2.243608 10.206053 0.000000 46 H 8.379832 8.124962 4.776836 7.802312 4.282164 47 H 13.082075 11.137098 4.688178 11.499394 2.448148 48 H 10.403721 10.326786 6.323737 9.446151 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901103 0.0620183 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3313836848 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2915682088 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2266. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 808 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2266. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3633 238. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000622 -0.000003266 -0.000001963 2 9 0.000000398 -0.000003319 -0.000000853 3 9 0.000000131 0.000000048 -0.000000536 4 8 -0.000000186 0.000001309 0.000000580 5 7 -0.000000467 -0.000001689 0.000002834 6 7 0.000000269 0.000000130 -0.000001412 7 7 -0.000000770 -0.000000161 0.000004102 8 7 -0.000000986 -0.000002014 0.000005077 9 7 -0.000000249 0.000004820 0.000000317 10 6 0.000000052 -0.000000231 0.000000021 11 6 0.000000424 -0.000000638 -0.000001825 12 6 -0.000000185 -0.000001714 0.000001346 13 6 0.000000016 -0.000000261 -0.000000055 14 6 0.000000588 0.000000987 -0.000003125 15 6 0.000000496 -0.000000974 -0.000001784 16 6 0.000000166 -0.000001748 -0.000000568 17 6 -0.000000148 0.000001437 0.000000086 18 6 0.000000240 -0.000000704 -0.000001348 19 6 0.000000316 -0.000001667 -0.000000700 20 6 -0.000000111 0.000001528 0.000000003 21 6 -0.000000556 -0.000002960 0.000003614 22 6 0.000000504 -0.000002480 -0.000001600 23 6 0.000000058 -0.000000044 -0.000000354 24 6 0.000000198 0.000000485 -0.000000973 25 6 -0.000001108 -0.000000654 0.000005188 26 6 0.000000369 -0.000000190 -0.000000975 27 6 0.000000016 0.000002330 -0.000000723 28 6 0.000000098 0.000000946 -0.000000891 29 6 0.000000091 0.000003418 -0.000000088 30 6 0.000000076 0.000002781 -0.000000414 31 6 -0.000000905 0.000003650 0.000000359 32 1 0.000000613 -0.000001793 -0.000002376 33 1 -0.000000239 -0.000001644 0.000001664 34 1 0.000000031 -0.000003166 0.000000791 35 1 0.000000399 0.000002203 -0.000002596 36 1 0.000000599 0.000001343 -0.000003166 37 1 0.000000892 0.000000742 -0.000004420 38 1 -0.000000502 0.000001424 0.000001935 39 1 -0.000000253 0.000002635 0.000000483 40 1 0.000000419 -0.000002889 -0.000001023 41 1 -0.000000247 0.000002792 0.000000230 42 1 -0.000000406 -0.000004179 0.000003091 43 1 0.000000599 -0.000003422 -0.000001689 44 1 -0.000001347 0.000000463 0.000006198 45 1 0.000000373 -0.000001615 -0.000001321 46 1 -0.000000089 0.000002819 -0.000000553 47 1 0.000000074 0.000000336 -0.000000694 48 1 -0.000000376 0.000004795 0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006198 RMS 0.000001817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000550 RMS 0.000000063 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 26 DE= 1.50D-11 DEPred=-2.52D-11 R=-5.95D-01 Trust test=-5.95D-01 RLast= 1.05D-04 DXMaxT set to 6.31D-02 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00070 0.00221 0.00327 0.00429 0.00622 Eigenvalues --- 0.00782 0.00992 0.01300 0.01395 0.01598 Eigenvalues --- 0.01722 0.01857 0.01915 0.02111 0.02120 Eigenvalues --- 0.02180 0.02186 0.02195 0.02220 0.02229 Eigenvalues --- 0.02231 0.02243 0.02256 0.02264 0.02284 Eigenvalues --- 0.02295 0.02315 0.02320 0.02332 0.02394 Eigenvalues --- 0.02460 0.02505 0.02540 0.03293 0.03942 Eigenvalues --- 0.04758 0.04930 0.05167 0.05300 0.05555 Eigenvalues --- 0.05668 0.05749 0.05986 0.06281 0.06643 Eigenvalues --- 0.07671 0.08061 0.08405 0.09322 0.12826 Eigenvalues --- 0.15034 0.15522 0.15622 0.15979 0.15985 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16012 Eigenvalues --- 0.16027 0.16059 0.16076 0.16579 0.17059 Eigenvalues --- 0.17941 0.19244 0.20404 0.21971 0.22225 Eigenvalues --- 0.22588 0.22850 0.23141 0.23896 0.23973 Eigenvalues --- 0.24212 0.24481 0.24655 0.24962 0.25082 Eigenvalues --- 0.25158 0.25659 0.25823 0.27099 0.27602 Eigenvalues --- 0.28118 0.29407 0.30032 0.30187 0.31548 Eigenvalues --- 0.32263 0.33053 0.33757 0.34650 0.34933 Eigenvalues --- 0.34982 0.35046 0.35207 0.35384 0.35853 Eigenvalues --- 0.35934 0.35946 0.35978 0.36029 0.36075 Eigenvalues --- 0.36160 0.36304 0.36426 0.36525 0.36671 Eigenvalues --- 0.38162 0.41805 0.41966 0.42376 0.42927 Eigenvalues --- 0.43530 0.45063 0.45473 0.46244 0.46787 Eigenvalues --- 0.47145 0.47347 0.47966 0.48112 0.48267 Eigenvalues --- 0.48559 0.49654 0.50522 0.51877 0.52600 Eigenvalues --- 0.53638 0.53781 0.55846 0.57481 0.61253 Eigenvalues --- 0.65239 0.66192 1.28615 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-6.74166156D-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: 0.40569 0.59431 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002632 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 0.00000 -0.00000 0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 -0.00000 0.00000 0.00000 2.55474 R4 2.53279 -0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 -0.00000 0.00000 -0.00000 2.65791 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 -0.00000 0.00000 0.00000 2.55154 R8 2.73099 -0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 0.00000 -0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 -0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 -0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 0.00000 -0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 -0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 0.00000 -0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 -0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 -0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 0.00000 -0.00000 0.00000 0.00000 2.05695 R23 2.05124 0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 -0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 0.00000 -0.00000 0.00000 0.00000 2.63089 R26 2.05413 0.00000 -0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 -0.00000 0.00000 0.00000 2.60849 R30 2.62328 0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 0.00000 0.00000 -0.00000 0.00000 2.04019 R32 2.58625 0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 0.00000 0.00000 -0.00000 0.00000 2.77127 R34 2.61399 -0.00000 -0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 -0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 0.00000 -0.00000 0.00000 0.00000 2.04014 R38 2.03545 0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 -0.00000 0.00000 0.00000 2.03388 R40 2.64398 0.00000 0.00000 -0.00000 0.00000 2.64398 R41 2.64324 0.00000 -0.00000 0.00000 0.00000 2.64324 R42 2.03536 0.00000 -0.00000 0.00000 0.00000 2.03536 R43 2.60994 -0.00000 -0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 0.00000 -0.00000 0.00000 0.00000 2.04206 R45 2.61161 -0.00000 0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 0.00000 -0.00000 0.00000 -0.00000 2.04011 R47 2.64378 -0.00000 -0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 -0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 -0.00000 -0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 -0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 -0.00000 -0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 -0.00000 0.00000 -0.00000 0.00000 1.86440 A3 2.09306 0.00000 -0.00000 -0.00000 -0.00000 2.09306 A4 1.91285 0.00000 -0.00000 0.00000 0.00000 1.91285 A5 2.26836 -0.00000 0.00000 -0.00000 -0.00000 2.26836 A6 1.95327 -0.00000 0.00000 -0.00000 0.00000 1.95327 A7 1.79047 0.00000 0.00000 -0.00000 -0.00000 1.79047 A8 1.79172 -0.00000 -0.00000 0.00000 -0.00000 1.79172 A9 1.87204 0.00000 -0.00000 -0.00000 -0.00000 1.87203 A10 1.89699 0.00000 -0.00000 0.00000 0.00000 1.89699 A11 1.92939 -0.00000 0.00000 0.00000 0.00000 1.92939 A12 1.92145 -0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91219 0.00000 0.00000 -0.00000 0.00000 1.91219 A14 1.93088 0.00000 -0.00000 -0.00000 -0.00000 1.93088 A15 1.93906 0.00000 -0.00000 -0.00000 -0.00000 1.93906 A16 1.94827 -0.00000 -0.00000 -0.00000 -0.00000 1.94826 A17 1.85396 -0.00000 0.00000 0.00000 0.00000 1.85396 A18 1.92373 0.00000 0.00000 0.00000 0.00000 1.92373 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.88394 0.00000 -0.00000 0.00000 0.00000 1.88394 A21 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A22 1.90162 -0.00000 -0.00000 -0.00000 -0.00000 1.90162 A23 1.88101 -0.00000 0.00000 -0.00000 -0.00000 1.88101 A24 1.89125 0.00000 -0.00000 0.00000 0.00000 1.89125 A25 1.95427 -0.00000 0.00000 -0.00000 -0.00000 1.95427 A26 1.90673 0.00000 -0.00000 -0.00000 -0.00000 1.90673 A27 2.13819 0.00000 -0.00000 -0.00000 -0.00000 2.13819 A28 2.11118 -0.00000 0.00000 0.00000 0.00000 2.11118 A29 2.03382 -0.00000 -0.00000 0.00000 -0.00000 2.03382 A30 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A31 1.93000 -0.00000 -0.00000 -0.00000 -0.00000 1.93000 A32 1.92164 0.00000 -0.00000 0.00000 0.00000 1.92164 A33 1.90154 0.00000 -0.00000 -0.00000 -0.00000 1.90154 A34 1.89801 0.00000 -0.00000 -0.00000 -0.00000 1.89801 A35 1.89487 0.00000 0.00000 -0.00000 -0.00000 1.89487 A36 1.98688 0.00000 -0.00000 0.00000 0.00000 1.98688 A37 2.11701 0.00000 -0.00000 0.00000 -0.00000 2.11701 A38 2.17928 -0.00000 0.00000 -0.00000 0.00000 2.17928 A39 2.07532 -0.00000 -0.00000 0.00000 0.00000 2.07532 A40 2.04815 0.00000 -0.00000 -0.00000 -0.00000 2.04815 A41 2.15969 0.00000 0.00000 0.00000 0.00000 2.15969 A42 2.12927 -0.00000 -0.00000 -0.00000 -0.00000 2.12927 A43 2.06007 -0.00000 0.00000 -0.00000 0.00000 2.06007 A44 2.09382 0.00000 -0.00000 0.00000 0.00000 2.09382 A45 2.00006 0.00000 -0.00000 0.00000 -0.00000 2.00006 A46 2.07577 -0.00000 0.00000 -0.00000 0.00000 2.07577 A47 2.20735 0.00000 -0.00000 0.00000 -0.00000 2.20735 A48 2.04396 0.00000 0.00000 -0.00000 -0.00000 2.04396 A49 2.11342 -0.00000 0.00000 -0.00000 -0.00000 2.11342 A50 2.12580 -0.00000 -0.00000 0.00000 0.00000 2.12580 A51 2.06677 -0.00000 -0.00000 0.00000 0.00000 2.06677 A52 2.12228 0.00000 -0.00000 0.00000 0.00000 2.12228 A53 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A54 1.92590 0.00000 0.00000 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D114 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D115 3.13999 0.00000 -0.00000 0.00000 0.00000 3.13999 D116 -0.00103 0.00000 -0.00000 0.00000 -0.00000 -0.00103 D117 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D118 -3.13993 0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13903 0.00000 0.00000 -0.00000 0.00000 3.13903 D120 -0.00116 0.00000 0.00000 -0.00000 0.00000 -0.00116 D121 0.00057 0.00000 -0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D124 -0.00141 0.00000 0.00000 -0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.548067D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747127 -1.563768 2.599340 2 9 0 -3.557637 -0.956639 1.729426 3 9 0 -6.923133 -0.957273 -1.513399 4 8 0 -0.782908 0.324103 -1.209761 5 7 0 -2.191451 1.985871 0.816357 6 7 0 1.565469 -1.040960 0.233159 7 7 0 -1.983736 2.729477 -0.291342 8 7 0 -3.807512 3.454265 0.812089 9 7 0 8.668249 0.759130 -1.745501 10 6 0 -1.504160 -0.181149 -0.113051 11 6 0 -0.862869 -1.542493 0.272644 12 6 0 -1.381603 0.814051 1.060328 13 6 0 -2.968664 -0.393860 -0.487145 14 6 0 -0.774666 -2.470199 -0.935786 15 6 0 0.493709 -1.360422 0.886699 16 6 0 -3.929639 -0.773789 0.442628 17 6 0 -3.407240 -0.212293 -1.795934 18 6 0 2.658688 -0.932238 1.061391 19 6 0 -5.260511 -0.969863 0.133248 20 6 0 -4.733918 -0.398487 -2.159668 21 6 0 -3.287272 2.421181 1.450483 22 6 0 2.399400 -1.179307 2.382283 23 6 0 -5.637028 -0.774493 -1.183372 24 6 0 3.956224 -0.572928 0.480099 25 6 0 -2.977930 3.597060 -0.246052 26 6 0 5.120879 -0.526444 1.254044 27 6 0 4.038297 -0.268128 -0.882561 28 6 0 6.333154 -0.183523 0.688100 29 6 0 5.245855 0.075406 -1.460255 30 6 0 6.401986 0.119865 -0.675901 31 6 0 7.652176 0.472699 -1.265719 32 1 0 -1.515924 -1.984391 1.025781 33 1 0 -0.339411 1.116154 1.146264 34 1 0 -1.705986 0.376718 1.999349 35 1 0 -0.102073 -2.047169 -1.677561 36 1 0 -1.756502 -2.606798 -1.385859 37 1 0 -0.393715 -3.443793 -0.632954 38 1 0 -1.027717 1.260014 -1.300205 39 1 0 -2.679617 0.076322 -2.539469 40 1 0 -5.971669 -1.260287 0.890815 41 1 0 -5.066808 -0.256763 -3.176831 42 1 0 -3.654546 1.967345 2.355643 43 1 0 3.074135 -1.158213 3.220539 44 1 0 -3.100066 4.356502 -0.999978 45 1 0 5.085362 -0.764231 2.307572 46 1 0 3.139067 -0.304081 -1.478867 47 1 0 7.227458 -0.151263 1.293117 48 1 0 5.300272 0.309899 -2.513450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433548 0.000000 3 F 8.724411 4.673594 0.000000 4 O 4.518220 4.240075 6.279848 0.000000 5 N 4.941073 3.370241 6.039759 2.975000 0.000000 6 N 2.557699 5.337802 8.666824 3.075758 4.859658 7 N 5.851974 4.488665 6.283565 2.841005 1.350219 8 N 7.008541 4.512209 5.880193 4.799377 2.183541 9 N 9.328327 12.825415 15.687292 9.476320 11.225022 10 C 3.786423 2.865811 5.650541 1.406505 2.456043 11 C 2.829497 3.118847 6.345016 2.384973 3.809213 12 C 3.543173 2.884122 6.361621 2.398289 1.445178 13 C 4.970128 2.361524 4.124132 2.411467 2.822463 14 C 3.954060 4.139945 6.358163 2.807713 4.993381 15 C 1.743190 4.157720 7.805931 2.976998 4.291004 16 C 5.210337 1.351913 3.580603 3.719902 3.282788 17 C 6.197071 3.606222 3.605042 2.741978 3.624105 18 C 2.533414 6.252164 9.921768 4.310580 5.665620 19 C 6.521200 2.334039 2.340068 4.850459 4.315337 20 C 7.351727 4.101246 2.350015 4.127340 4.583233 21 C 5.785850 3.400085 5.780834 4.212656 1.338818 22 C 1.710243 5.996840 10.106199 5.028926 5.791925 23 C 7.462527 3.583495 1.340296 4.976956 4.846703 24 C 3.971303 7.626674 11.067167 5.110740 6.667416 25 C 6.971833 4.997475 6.157333 4.056983 2.084033 26 C 4.692075 8.702166 12.365379 6.453562 7.744254 27 C 4.963277 8.061931 11.001174 4.868451 6.839342 28 C 6.063136 9.975461 13.460106 7.382269 8.797251 29 C 6.277401 9.420226 12.212843 6.039088 8.009143 30 C 6.748278 10.302356 13.394792 7.207595 8.919416 31 C 8.171021 11.690757 14.647382 8.436578 10.174563 32 H 2.788263 2.391648 6.061380 3.296074 4.032764 33 H 3.236352 3.872148 7.397183 2.524854 2.072511 34 H 3.184845 2.297675 6.429430 3.339645 2.055364 35 H 4.387106 4.973704 6.909536 2.511036 5.181751 36 H 4.820569 3.958801 5.425060 3.093392 5.111902 37 H 3.909443 4.666601 7.042107 3.831608 5.900306 38 H 5.131303 4.526887 6.302202 0.971618 2.522098 39 H 6.390605 4.478995 4.486488 2.329598 3.891819 40 H 6.939263 2.573523 2.603335 5.817727 4.983286 41 H 8.299051 5.180616 2.589144 4.749586 5.407646 42 H 5.648262 2.991860 5.848636 4.864016 2.123768 43 H 2.442403 6.800327 11.063270 6.058184 6.587242 44 H 7.924997 5.990700 6.566251 4.655478 3.121625 45 H 4.420936 8.664450 12.603216 6.927676 7.920782 46 H 4.892848 7.454181 10.083438 3.981070 6.239099 47 H 6.759888 10.823921 14.448717 8.405732 9.670082 48 H 7.098055 9.902962 12.329536 6.221325 8.367940 6 7 8 9 10 6 N 0.000000 7 N 5.204628 0.000000 8 N 7.029305 2.251451 0.000000 9 N 7.589790 10.929851 13.017282 0.000000 10 C 3.206518 2.955253 4.401994 10.345382 0.000000 11 C 2.479903 4.452431 5.824904 10.010624 1.553471 12 C 3.579177 2.420420 3.594076 10.434329 1.543458 13 C 4.636371 3.280800 4.147257 11.761403 1.526422 14 C 2.980837 5.377154 6.881315 10.012634 2.539449 15 C 1.295314 4.924712 6.456569 8.845568 2.526196 16 C 5.505585 4.074079 4.245923 12.878064 2.557919 17 C 5.434312 3.597801 4.517262 12.114605 2.540626 18 C 1.375833 6.065488 7.817628 6.845012 4.390074 19 C 6.827082 4.960105 4.705842 14.160844 3.846155 20 C 6.769096 4.564898 4.953107 13.458443 3.829779 21 C 6.084192 2.197318 1.321159 12.486441 3.520831 22 C 2.309396 6.452809 7.903243 7.752071 4.739282 23 C 7.345307 5.140045 5.021095 14.398227 4.310249 24 C 2.448621 6.839892 8.752376 5.378741 5.506461 25 C 6.510250 1.320293 1.352131 12.080385 4.057654 26 C 3.734685 7.966480 9.785578 4.820146 6.773428 27 C 2.820812 6.752782 8.847868 4.820413 5.596297 28 C 4.865490 8.866541 10.774135 3.501953 7.878156 29 C 4.202282 7.789573 9.926918 3.501660 6.887923 30 C 5.056264 8.790808 10.842794 2.586243 7.931870 31 C 6.448705 9.944509 12.022124 1.159586 9.251737 32 H 3.318628 4.916728 5.905593 10.905242 2.132783 33 H 3.019184 2.715387 4.195969 9.467191 2.150701 34 H 3.978901 3.295434 3.911176 11.036073 2.194126 35 H 2.728370 5.317763 7.084801 9.208609 2.809905 36 H 4.013547 5.452103 6.765656 10.960577 2.750907 37 H 3.219031 6.383896 7.831051 10.050947 3.485432 38 H 3.790818 2.022646 4.123564 9.719102 1.926988 39 H 5.191969 3.546485 4.890357 11.396082 2.708412 40 H 7.568954 5.763620 5.188139 15.011842 4.704351 41 H 7.498673 5.171943 5.591872 13.846752 4.699460 42 H 6.387753 3.221642 2.148695 13.043407 3.915947 43 H 3.348770 7.282136 8.627436 7.722167 5.747023 44 H 7.240197 2.096561 2.144317 12.328428 4.891200 45 H 4.095048 8.302560 9.955671 5.620064 7.044232 46 H 2.439311 6.070898 8.223661 5.636787 4.841500 47 H 5.828652 9.780352 11.619027 3.483948 8.844171 48 H 4.828813 7.990551 10.193036 3.483507 7.232105 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053865 0.000000 15 C 1.500173 2.876678 3.848339 2.482304 0.000000 16 C 3.166208 3.065172 1.390071 3.838188 4.484122 17 C 3.538682 3.648948 1.392209 3.573296 4.871564 18 C 3.660041 4.401531 5.861305 4.259337 2.213818 19 C 4.436957 4.368954 2.443201 4.849397 5.816466 20 C 4.712739 4.803815 2.431764 4.633093 6.126480 21 C 4.793302 2.523224 3.432254 5.994420 5.377192 22 C 3.901907 4.474039 6.137316 4.769766 2.429244 23 C 5.049990 5.066192 2.783843 5.155510 6.497265 24 C 4.920036 5.545518 6.994405 5.290150 3.574140 25 C 5.581893 3.464106 3.998207 6.491667 6.157275 26 C 6.148231 6.642043 8.275870 6.582628 4.716054 27 C 5.194222 5.858434 7.019235 5.293068 4.109439 28 C 7.334995 7.787887 9.378127 7.641138 5.960172 29 C 6.552637 7.128965 8.285257 6.557579 5.491146 30 C 7.512742 8.005039 9.386619 7.634154 6.288140 31 C 8.884456 9.334676 10.684537 8.932030 7.696550 32 H 1.090399 2.801877 2.632335 2.152491 2.108864 33 H 2.847038 1.088493 3.444000 4.169689 2.625813 34 H 2.715829 1.085470 2.893233 4.193723 3.015677 35 H 2.153325 4.161708 3.516797 1.086999 2.720663 36 H 2.163783 4.222154 2.678454 1.088682 3.432408 37 H 2.157582 4.687469 3.994210 1.088447 2.727142 38 H 3.217930 2.428216 2.676498 3.756505 3.736840 39 H 3.718752 3.897131 2.125243 3.561658 4.885986 40 H 5.153795 5.039873 3.415774 5.639964 6.466155 41 H 5.587940 5.716720 3.414003 5.323915 6.974933 42 H 4.944826 2.859055 3.758612 6.230490 5.517232 43 H 4.933332 5.330098 7.130678 5.814604 3.485154 44 H 6.436051 4.443753 4.779770 7.212174 7.011276 45 H 6.334673 6.772609 8.533167 6.911557 4.843304 46 H 4.540589 5.304167 6.188372 4.506030 3.702658 47 H 8.272260 8.666138 10.353216 8.624352 6.853511 48 H 7.012702 7.594308 8.542628 6.864608 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619216 6.743746 0.000000 19 C 1.380356 2.780337 7.973492 0.000000 20 C 2.749484 1.388180 8.081505 2.420999 0.000000 21 C 3.411194 4.181962 6.837489 4.138594 4.803801 22 C 6.632001 7.218704 1.368586 7.986004 8.492539 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888510 7.715633 1.466494 9.231797 9.083907 25 C 4.525965 4.134926 7.348157 5.119652 4.765482 26 C 9.090184 9.062554 2.502832 10.451128 10.430092 27 C 8.093196 7.501560 2.474533 9.380413 8.865650 28 C 10.282684 10.052191 3.768504 11.633541 11.429614 29 C 9.409133 8.664382 3.750664 10.677808 10.015469 30 C 10.430350 9.878549 4.258801 11.741213 11.246271 31 C 11.773301 11.093288 5.685438 13.068113 12.448832 32 H 2.762543 3.831382 4.305308 3.980932 4.797673 33 H 4.117855 4.453413 3.632040 5.440120 5.703947 34 H 2.948166 4.200640 4.652259 4.234414 5.202570 35 H 4.557078 3.782184 4.045581 5.572173 4.940098 36 H 3.380208 2.937133 5.318560 4.155156 3.786875 37 H 4.559446 4.569076 4.300684 5.512994 5.517436 38 H 3.949047 2.841754 4.896191 4.994366 4.150328 39 H 3.343374 1.079620 6.517736 3.859914 2.142392 40 H 2.146494 3.859172 8.638273 1.078888 3.402966 41 H 3.828962 2.159402 8.837538 3.391557 1.079593 42 H 3.353971 4.695485 7.066795 4.018128 5.210589 43 H 7.544364 8.250334 2.210336 8.890061 9.512597 44 H 5.393440 4.647773 8.085992 5.858489 5.159871 45 H 9.205887 9.448158 2.733119 10.573886 10.793899 46 H 7.340257 6.554624 2.660499 8.578758 7.902929 47 H 11.206769 11.074420 4.640827 12.568404 12.452202 48 H 9.752130 8.752616 4.615231 10.962342 10.065383 21 22 23 24 25 21 C 0.000000 22 C 6.794851 0.000000 23 C 4.761395 8.801247 0.000000 24 C 7.897757 2.531738 9.738493 0.000000 25 C 2.087250 7.657513 5.201908 8.123951 0.000000 26 C 8.912019 3.017549 11.033363 1.399133 9.211096 27 C 8.144902 3.765028 9.693235 1.398743 8.035687 28 C 9.995915 4.397302 12.130001 2.417581 10.092658 29 C 9.316078 4.943856 10.919530 2.418359 9.028122 30 C 10.183285 5.202022 12.082850 2.792499 10.012916 31 C 11.438787 6.605202 13.347854 4.219156 11.126568 32 H 4.767296 4.221139 4.829877 5.677535 5.908268 33 H 3.238136 3.781266 6.088227 4.663609 3.880106 34 H 2.642262 4.407045 5.187302 5.938903 4.126775 35 H 6.316352 4.846945 5.700847 4.826868 6.494390 36 H 5.972325 5.788622 4.296140 6.344578 6.424866 37 H 6.863767 4.692658 5.909353 5.329421 7.510092 38 H 3.744353 5.590718 5.039704 5.600788 3.221235 39 H 4.667690 7.183081 3.362910 7.319406 4.212405 40 H 4.590471 8.503283 2.156440 9.960131 5.817969 41 H 5.634729 9.354095 2.137071 9.741057 5.273028 42 H 1.077113 6.822931 4.896176 8.239810 3.143660 43 H 7.510836 1.076284 9.768626 2.937797 8.441408 44 H 3.128142 8.504646 5.726860 8.733907 1.077067 45 H 8.999025 2.718871 11.276367 2.156666 9.516225 46 H 7.570071 4.027606 8.793659 2.139527 7.359103 47 H 10.825977 5.055027 13.115503 3.397024 10.980388 48 H 9.691037 5.882261 11.071113 3.398115 9.191037 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783031 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798887 6.118554 8.060098 7.492984 8.367611 33 H 5.703027 5.019631 6.813384 6.250784 7.054028 34 H 6.926563 6.458949 8.164620 7.770956 8.541789 35 H 6.179494 4.575989 7.105046 5.757854 6.928358 36 H 7.654759 6.269162 8.695752 7.498851 8.631319 37 H 6.517856 5.458012 7.591134 6.698802 7.673530 38 H 6.893537 5.307932 7.760128 6.386440 7.542558 39 H 8.694930 6.927796 9.576783 7.998613 9.270938 40 H 11.122728 10.214140 12.353509 11.538824 12.548576 41 H 11.112801 9.389714 12.037532 10.459827 11.744349 42 H 9.189156 8.640783 10.351864 9.866999 10.664768 43 H 2.907816 4.307817 4.240810 5.305471 5.281129 44 H 9.823834 8.506305 10.604107 9.391169 10.408800 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140774 3.386906 47 H 2.140084 3.862380 1.080215 3.399880 2.152196 48 H 3.863375 2.141610 3.400034 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372404 3.318446 0.000000 34 H 9.911865 2.561015 1.772582 0.000000 35 H 8.163805 3.051389 4.246991 4.686943 0.000000 36 H 9.900553 2.502254 4.720187 4.512600 1.770709 37 H 8.970823 2.478025 4.895068 4.821554 1.768282 38 H 8.715595 4.021781 2.545520 3.482430 3.454949 39 H 10.417557 4.279221 4.488034 4.651781 3.449034 40 H 13.901907 4.516216 6.118420 4.701562 6.455067 41 H 12.882430 5.766752 6.551514 6.203972 5.486525 42 H 11.966210 4.685985 3.630047 2.540458 6.708437 43 H 6.613988 5.154433 4.596484 5.166902 5.905076 44 H 11.435264 6.842524 4.767329 5.174756 7.103104 45 H 4.570223 6.834380 5.857700 6.893415 6.666086 46 H 4.584427 5.546679 4.583469 6.003001 3.685488 47 H 2.667837 8.937480 7.673683 8.976856 8.132737 48 H 2.667356 8.015638 6.771232 8.334115 5.953134 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935823 4.793015 0.000000 39 H 3.063020 4.609920 2.380268 0.000000 40 H 4.976340 6.180868 5.966167 4.938723 0.000000 41 H 4.437158 6.202118 4.704954 2.493162 4.286208 42 H 6.206786 6.988930 4.556947 5.337469 4.234665 43 H 6.830253 5.665622 6.565831 8.234527 9.341553 44 H 7.102226 8.264602 3.738048 4.568014 6.585554 45 H 7.990469 6.771044 7.381284 9.192129 11.158459 46 H 5.410892 4.801449 4.454257 5.926775 9.462306 47 H 9.691135 8.522487 8.767265 10.625001 13.251744 48 H 7.718591 7.074459 6.512920 7.983349 11.879022 41 42 43 44 45 41 H 0.000000 42 H 6.127757 0.000000 43 H 10.392974 7.469425 0.000000 44 H 5.467081 4.156406 9.292234 0.000000 45 H 11.550011 9.156954 2.243605 10.206029 0.000000 46 H 8.379839 8.125024 4.776838 7.802381 4.282164 47 H 13.082069 11.137121 4.688176 11.499391 2.448147 48 H 10.403726 10.326856 6.323739 9.446231 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901107 0.0620180 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3306659995 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2908505257 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 632. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2437 872. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 632. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1269 576. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000596 -0.000003287 -0.000002097 2 9 0.000000349 -0.000003302 -0.000000817 3 9 0.000000142 0.000000043 -0.000000506 4 8 -0.000000256 0.000001415 0.000000650 5 7 -0.000000518 -0.000001849 0.000003089 6 7 0.000000269 0.000000130 -0.000001359 7 7 -0.000000794 -0.000000278 0.000003650 8 7 -0.000000975 -0.000002378 0.000004947 9 7 -0.000000389 0.000004781 0.000000346 10 6 0.000000021 -0.000000361 0.000000043 11 6 0.000000430 -0.000000537 -0.000001771 12 6 -0.000000149 -0.000001798 0.000001316 13 6 0.000000014 -0.000000132 -0.000000194 14 6 0.000000597 0.000000983 -0.000003104 15 6 0.000000425 -0.000001104 -0.000001722 16 6 0.000000252 -0.000001734 -0.000000469 17 6 -0.000000181 0.000001407 0.000000126 18 6 0.000000327 -0.000000700 -0.000001349 19 6 0.000000279 -0.000001676 -0.000000647 20 6 -0.000000062 0.000001528 0.000000060 21 6 -0.000000570 -0.000002687 0.000003721 22 6 0.000000574 -0.000002483 -0.000001615 23 6 0.000000040 0.000000002 -0.000000564 24 6 0.000000221 0.000000488 -0.000000968 25 6 -0.000001082 -0.000000291 0.000005416 26 6 0.000000240 -0.000000248 -0.000000998 27 6 -0.000000065 0.000002329 -0.000000638 28 6 0.000000066 0.000000831 -0.000000553 29 6 -0.000000248 0.000003420 -0.000000240 30 6 -0.000000108 0.000002721 -0.000000343 31 6 -0.000000215 0.000003867 0.000000117 32 1 0.000000627 -0.000001798 -0.000002407 33 1 -0.000000282 -0.000001580 0.000001640 34 1 0.000000059 -0.000003180 0.000000763 35 1 0.000000407 0.000002205 -0.000002596 36 1 0.000000600 0.000001343 -0.000003165 37 1 0.000000900 0.000000739 -0.000004421 38 1 -0.000000458 0.000001454 0.000001905 39 1 -0.000000279 0.000002596 0.000000492 40 1 0.000000391 -0.000002888 -0.000001001 41 1 -0.000000244 0.000002780 0.000000247 42 1 -0.000000361 -0.000004175 0.000003041 43 1 0.000000607 -0.000003403 -0.000001697 44 1 -0.000001330 0.000000402 0.000006202 45 1 0.000000390 -0.000001643 -0.000001356 46 1 -0.000000060 0.000002868 -0.000000529 47 1 0.000000148 0.000000309 -0.000000712 48 1 -0.000000341 0.000004869 0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006202 RMS 0.000001818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000040 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= -5.09D-11 DEPred=-2.55D-11 R= 2.00D+00 Trust test= 2.00D+00 RLast= 6.42D-05 DXMaxT set to 6.31D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00077 0.00263 0.00329 0.00406 0.00635 Eigenvalues --- 0.00770 0.00989 0.01283 0.01388 0.01599 Eigenvalues --- 0.01703 0.01859 0.01916 0.02110 0.02120 Eigenvalues --- 0.02176 0.02181 0.02189 0.02220 0.02228 Eigenvalues --- 0.02232 0.02241 0.02256 0.02265 0.02284 Eigenvalues --- 0.02292 0.02315 0.02320 0.02332 0.02399 Eigenvalues --- 0.02462 0.02486 0.02541 0.03292 0.03878 Eigenvalues --- 0.04841 0.04933 0.05158 0.05236 0.05548 Eigenvalues --- 0.05662 0.05748 0.05996 0.06263 0.06600 Eigenvalues --- 0.07593 0.08059 0.08390 0.09287 0.12786 Eigenvalues --- 0.14718 0.15434 0.15587 0.15980 0.15986 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16011 Eigenvalues --- 0.16028 0.16057 0.16077 0.16535 0.17060 Eigenvalues --- 0.17728 0.19196 0.20080 0.21911 0.22184 Eigenvalues --- 0.22337 0.22797 0.23109 0.23849 0.23918 Eigenvalues --- 0.24169 0.24483 0.24668 0.24963 0.25090 Eigenvalues --- 0.25161 0.25689 0.25823 0.26939 0.27468 Eigenvalues --- 0.27982 0.29420 0.29563 0.30040 0.31278 Eigenvalues --- 0.32145 0.32995 0.33698 0.34605 0.34918 Eigenvalues --- 0.34982 0.35033 0.35185 0.35349 0.35834 Eigenvalues --- 0.35934 0.35947 0.35978 0.36023 0.36073 Eigenvalues --- 0.36158 0.36294 0.36393 0.36481 0.36681 Eigenvalues --- 0.38004 0.41700 0.41984 0.42265 0.42926 Eigenvalues --- 0.43526 0.44859 0.45224 0.46151 0.46717 Eigenvalues --- 0.47125 0.47344 0.47964 0.48118 0.48273 Eigenvalues --- 0.48530 0.49614 0.50372 0.51440 0.52692 Eigenvalues --- 0.53595 0.53774 0.55765 0.57360 0.60690 Eigenvalues --- 0.65204 0.65785 1.28619 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-2.88651114D-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: 0.64596 0.35404 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001096 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 -0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 -0.00000 -0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55154 0.00000 -0.00000 0.00000 0.00000 2.55154 R8 2.73099 -0.00000 -0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 0.00000 0.00000 -0.00000 0.00000 2.44779 R11 2.59995 0.00000 -0.00000 0.00000 -0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 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-0.00000 2.04019 R32 2.58625 -0.00000 -0.00000 0.00000 -0.00000 2.58625 R33 2.77127 0.00000 -0.00000 0.00000 0.00000 2.77127 R34 2.61399 0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 -0.00000 -0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 -0.00000 -0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 -0.00000 0.00000 -0.00000 0.00000 2.03545 R39 2.03388 0.00000 -0.00000 0.00000 -0.00000 2.03388 R40 2.64398 0.00000 -0.00000 0.00000 -0.00000 2.64398 R41 2.64324 0.00000 -0.00000 0.00000 0.00000 2.64324 R42 2.03536 -0.00000 -0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 0.00000 0.00000 -0.00000 0.00000 2.61161 R46 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 0.00000 0.00000 -0.00000 0.00000 2.64378 R48 2.04131 0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 0.00000 0.00000 -0.00000 0.00000 2.64145 R50 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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 0.000011 0.000004 NO Predicted change in Energy=-6.431001D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747126 -1.563782 2.599338 2 9 0 -3.557635 -0.956628 1.729430 3 9 0 -6.923137 -0.957267 -1.513390 4 8 0 -0.782908 0.324094 -1.209767 5 7 0 -2.191442 1.985871 0.816350 6 7 0 1.565467 -1.040964 0.233160 7 7 0 -1.983731 2.729471 -0.291354 8 7 0 -3.807498 3.454269 0.812083 9 7 0 8.668242 0.759153 -1.745494 10 6 0 -1.504159 -0.181153 -0.113055 11 6 0 -0.862871 -1.542498 0.272643 12 6 0 -1.381596 0.814050 1.060322 13 6 0 -2.968664 -0.393861 -0.487144 14 6 0 -0.774669 -2.470206 -0.935785 15 6 0 0.493708 -1.360429 0.886698 16 6 0 -3.929639 -0.773783 0.442632 17 6 0 -3.407242 -0.212299 -1.795934 18 6 0 2.658686 -0.932244 1.061391 19 6 0 -5.260513 -0.969854 0.133255 20 6 0 -4.733921 -0.398491 -2.159665 21 6 0 -3.287258 2.421187 1.450480 22 6 0 2.399398 -1.179319 2.382282 23 6 0 -5.637031 -0.774489 -1.183366 24 6 0 3.956221 -0.572929 0.480101 25 6 0 -2.977921 3.597058 -0.246061 26 6 0 5.120878 -0.526454 1.254044 27 6 0 4.038292 -0.268114 -0.882556 28 6 0 6.333152 -0.183527 0.688102 29 6 0 5.245849 0.075426 -1.460249 30 6 0 6.401981 0.119877 -0.675896 31 6 0 7.652170 0.472717 -1.265712 32 1 0 -1.515927 -1.984394 1.025781 33 1 0 -0.339403 1.116151 1.146253 34 1 0 -1.705977 0.376720 1.999345 35 1 0 -0.102075 -2.047179 -1.677561 36 1 0 -1.756506 -2.606804 -1.385858 37 1 0 -0.393721 -3.443801 -0.632952 38 1 0 -1.027715 1.260006 -1.300213 39 1 0 -2.679619 0.076309 -2.539472 40 1 0 -5.971670 -1.260272 0.890825 41 1 0 -5.066812 -0.256771 -3.176828 42 1 0 -3.654529 1.967355 2.355643 43 1 0 3.074134 -1.158226 3.220539 44 1 0 -3.100059 4.356497 -0.999990 45 1 0 5.085362 -0.764252 2.307570 46 1 0 3.139060 -0.304061 -1.478861 47 1 0 7.227457 -0.151274 1.293117 48 1 0 5.300264 0.309930 -2.513441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433547 0.000000 3 F 8.724410 4.673594 0.000000 4 O 4.518226 4.240075 6.279848 0.000000 5 N 4.941079 3.370237 6.039758 2.975000 0.000000 6 N 2.557699 5.337800 8.666824 3.075757 4.859651 7 N 5.851982 4.488660 6.283561 2.841003 1.350219 8 N 7.008546 4.512203 5.880194 4.799378 2.183541 9 N 9.328327 12.825407 15.687290 9.476313 11.225000 10 C 3.786426 2.865811 5.650541 1.406505 2.456043 11 C 2.829497 3.118849 6.345016 2.384973 3.809213 12 C 3.543178 2.884120 6.361622 2.398289 1.445177 13 C 4.970129 2.361524 4.124132 2.411467 2.822463 14 C 3.954057 4.139950 6.358166 2.807712 4.993380 15 C 1.743189 4.157719 7.805931 2.977000 4.291003 16 C 5.210337 1.351913 3.580603 3.719902 3.282786 17 C 6.197072 3.606222 3.605042 2.741978 3.624107 18 C 2.533414 6.252161 9.921767 4.310581 5.665614 19 C 6.521199 2.334039 2.340068 4.850459 4.315335 20 C 7.351727 4.101246 2.350015 4.127340 4.583235 21 C 5.785854 3.400081 5.780838 4.212658 1.338818 22 C 1.710243 5.996837 10.106198 5.028930 5.791924 23 C 7.462526 3.583495 1.340296 4.976956 4.846703 24 C 3.971303 7.626669 11.067166 5.110738 6.667405 25 C 6.971839 4.997469 6.157331 4.056983 2.084033 26 C 4.692076 8.702162 12.365379 6.453563 7.744248 27 C 4.963277 8.061925 11.001173 4.868444 6.839321 28 C 6.063136 9.975456 13.460106 7.382269 8.797241 29 C 6.277401 9.420219 12.212842 6.039080 8.009120 30 C 6.748278 10.302350 13.394791 7.207590 8.919398 31 C 8.171021 11.690750 14.647381 8.436572 10.174543 32 H 2.788262 2.391651 6.061378 3.296074 4.032764 33 H 3.236362 3.872147 7.397183 2.524853 2.072510 34 H 3.184847 2.297675 6.429432 3.339645 2.055364 35 H 4.387104 4.973709 6.909540 2.511035 5.181750 36 H 4.820566 3.958808 5.425064 3.093390 5.111903 37 H 3.909437 4.666608 7.042109 3.831607 5.900306 38 H 5.131309 4.526886 6.302202 0.971618 2.522098 39 H 6.390606 4.478994 4.486488 2.329598 3.891822 40 H 6.939261 2.573523 2.603335 5.817727 4.983283 41 H 8.299051 5.180616 2.589144 4.749586 5.407648 42 H 5.648264 2.991858 5.848643 4.864018 2.123768 43 H 2.442403 6.800324 11.063268 6.058189 6.587242 44 H 7.925005 5.990694 6.566247 4.655478 3.121625 45 H 4.420936 8.664448 12.603216 6.927680 7.920783 46 H 4.892848 7.454173 10.083436 3.981058 6.239074 47 H 6.759888 10.823917 14.448717 8.405733 9.670075 48 H 7.098055 9.902954 12.329535 6.221314 8.367912 6 7 8 9 10 6 N 0.000000 7 N 5.204623 0.000000 8 N 7.029298 2.251451 0.000000 9 N 7.589790 10.929831 13.017256 0.000000 10 C 3.206515 2.955252 4.401994 10.345375 0.000000 11 C 2.479904 4.452430 5.824904 10.010624 1.553471 12 C 3.579169 2.420420 3.594076 10.434312 1.543458 13 C 4.636370 3.280797 4.147258 11.761397 1.526422 14 C 2.980839 5.377152 6.881316 10.012640 2.539450 15 C 1.295314 4.924712 6.456568 8.845568 2.526196 16 C 5.505584 4.074074 4.245921 12.878059 2.557919 17 C 5.434312 3.597799 4.517266 12.114602 2.540626 18 C 1.375833 6.065485 7.817621 6.845012 4.390073 19 C 6.827081 4.960100 4.705839 14.160839 3.846155 20 C 6.769096 4.564896 4.953111 13.458441 3.829779 21 C 6.084184 2.197318 1.321159 12.486416 3.520832 22 C 2.309396 6.452812 7.903242 7.752071 4.739283 23 C 7.345307 5.140041 5.021096 14.398225 4.310249 24 C 2.448621 6.839884 8.752364 5.378741 5.506457 25 C 6.510244 1.320293 1.352130 12.080361 4.057653 26 C 3.734685 7.966478 9.785570 4.820146 6.773426 27 C 2.820812 6.752762 8.847845 4.820413 5.596289 28 C 4.865490 8.866534 10.774123 3.501954 7.878153 29 C 4.202282 7.789551 9.926892 3.501660 6.887915 30 C 5.056264 8.790792 10.842774 2.586243 7.931864 31 C 6.448705 9.944491 12.022100 1.159586 9.251731 32 H 3.318629 4.916727 5.905593 10.905243 2.132782 33 H 3.019174 2.715388 4.195969 9.467171 2.150700 34 H 3.978892 3.295434 3.911176 11.036054 2.194126 35 H 2.728373 5.317761 7.084802 9.208614 2.809905 36 H 4.013549 5.452100 6.765658 10.960583 2.750907 37 H 3.219036 6.383894 7.831052 10.050957 3.485432 38 H 3.790816 2.022645 4.123565 9.719090 1.926988 39 H 5.191969 3.546486 4.890363 11.396080 2.708412 40 H 7.568953 5.763614 5.188134 15.011838 4.704352 41 H 7.498673 5.171942 5.591878 13.846752 4.699460 42 H 6.387744 3.221642 2.148695 13.043380 3.915948 43 H 3.348770 7.282141 8.627435 7.722167 5.747024 44 H 7.240192 2.096561 2.144317 12.328405 4.891199 45 H 4.095047 8.302565 9.955671 5.620064 7.044233 46 H 2.439311 6.070871 8.223634 5.636787 4.841489 47 H 5.828652 9.780349 11.619018 3.483949 8.844169 48 H 4.828813 7.990522 10.193003 3.483507 7.232094 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053867 0.000000 15 C 1.500173 2.876677 3.848339 2.482304 0.000000 16 C 3.166209 3.065171 1.390071 3.838192 4.484121 17 C 3.538681 3.648950 1.392209 3.573296 4.871563 18 C 3.660041 4.401525 5.861304 4.259339 2.213818 19 C 4.436958 4.368954 2.443201 4.849402 5.816466 20 C 4.712738 4.803816 2.431764 4.633094 6.126480 21 C 4.793302 2.523224 3.432257 5.994422 5.377190 22 C 3.901907 4.474038 6.137316 4.769766 2.429245 23 C 5.049990 5.066193 2.783843 5.155513 6.497265 24 C 4.920036 5.545508 6.994402 5.290153 3.574140 25 C 5.581893 3.464106 3.998205 6.491667 6.157275 26 C 6.148231 6.642036 8.275869 6.582629 4.716054 27 C 5.194222 5.858416 7.019230 5.293075 4.109439 28 C 7.334995 7.787878 9.378125 7.641141 5.960172 29 C 6.552637 7.128946 8.285251 6.557587 5.491146 30 C 7.512743 8.005024 9.386615 7.634159 6.288140 31 C 8.884456 9.334660 10.684533 8.932036 7.696550 32 H 1.090399 2.801879 2.632334 2.152491 2.108864 33 H 2.847038 1.088493 3.444000 4.169688 2.625812 34 H 2.715828 1.085470 2.893234 4.193723 3.015673 35 H 2.153325 4.161707 3.516800 1.086999 2.720663 36 H 2.163783 4.222155 2.678457 1.088682 3.432408 37 H 2.157582 4.687469 3.994211 1.088447 2.727142 38 H 3.217930 2.428216 2.676498 3.756504 3.736842 39 H 3.718750 3.897132 2.125242 3.561655 4.885986 40 H 5.153797 5.039872 3.415774 5.639970 6.466154 41 H 5.587939 5.716722 3.414003 5.323914 6.974933 42 H 4.944827 2.859055 3.758616 6.230493 5.517229 43 H 4.933332 5.330098 7.130678 5.814603 3.485154 44 H 6.436050 4.443752 4.779768 7.212173 7.011277 45 H 6.334673 6.772608 8.533168 6.911556 4.843304 46 H 4.540589 5.304145 6.188365 4.506040 3.702658 47 H 8.272260 8.666131 10.353215 8.624354 6.853511 48 H 7.012702 7.594286 8.542621 6.864617 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619214 6.743746 0.000000 19 C 1.380356 2.780337 7.973491 0.000000 20 C 2.749484 1.388180 8.081505 2.420999 0.000000 21 C 3.411194 4.181968 6.837480 4.138595 4.803807 22 C 6.631999 7.218705 1.368586 7.986002 8.492539 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888507 7.715633 1.466494 9.231795 9.083907 25 C 4.525961 4.134928 7.348153 5.119648 4.765483 26 C 9.090182 9.062555 2.502832 10.451126 10.430093 27 C 8.093191 7.501557 2.474533 9.380409 8.865648 28 C 10.282681 10.052191 3.768504 11.633539 11.429614 29 C 9.409128 8.664379 3.750664 10.677804 10.015467 30 C 10.430346 9.878547 4.258801 11.741210 11.246270 31 C 11.773296 11.093285 5.685438 13.068110 12.448831 32 H 2.762543 3.831379 4.305309 3.980931 4.797670 33 H 4.117855 4.453413 3.632033 5.440120 5.703948 34 H 2.948167 4.200642 4.652250 4.234416 5.202572 35 H 4.557082 3.782185 4.045583 5.572177 4.940100 36 H 3.380214 2.937132 5.318562 4.155163 3.786875 37 H 4.559451 4.569075 4.300686 5.512998 5.517436 38 H 3.949047 2.841755 4.896191 4.994365 4.150329 39 H 3.343374 1.079620 6.517737 3.859914 2.142392 40 H 2.146494 3.859172 8.638271 1.078888 3.402966 41 H 3.828962 2.159402 8.837538 3.391557 1.079593 42 H 3.353973 4.695492 7.066785 4.018132 5.210597 43 H 7.544362 8.250334 2.210336 8.890058 9.512597 44 H 5.393435 4.647773 8.085989 5.858483 5.159870 45 H 9.205886 9.448160 2.733119 10.573885 10.793900 46 H 7.340251 6.554619 2.660499 8.578754 7.902926 47 H 11.206767 11.074420 4.640827 12.568402 12.452204 48 H 9.752123 8.752611 4.615231 10.962338 10.065380 21 22 23 24 25 21 C 0.000000 22 C 6.794848 0.000000 23 C 4.761399 8.801246 0.000000 24 C 7.897743 2.531738 9.738492 0.000000 25 C 2.087250 7.657515 5.201906 8.123942 0.000000 26 C 8.912010 3.017549 11.033363 1.399133 9.211092 27 C 8.144880 3.765028 9.693233 1.398743 8.035666 28 C 9.995901 4.397302 12.130000 2.417581 10.092649 29 C 9.316053 4.943856 10.919528 2.418359 9.028098 30 C 10.183264 5.202022 12.082849 2.792499 10.012898 31 C 11.438764 6.605202 13.347852 4.219156 11.126547 32 H 4.767297 4.221139 4.829875 5.677535 5.908267 33 H 3.238135 3.781267 6.088227 4.663597 3.880106 34 H 2.642262 4.407040 5.187303 5.938891 4.126775 35 H 6.316353 4.846945 5.700851 4.826872 6.494390 36 H 5.972329 5.788621 4.296144 6.344581 6.424866 37 H 6.863769 4.692657 5.909356 5.329427 7.510092 38 H 3.744354 5.590723 5.039704 5.600784 3.221235 39 H 4.667696 7.183083 3.362910 7.319406 4.212409 40 H 4.590470 8.503280 2.156440 9.960128 5.817963 41 H 5.634736 9.354095 2.137071 9.741058 5.273031 42 H 1.077113 6.822925 4.896183 8.239795 3.143660 43 H 7.510833 1.076284 9.768624 2.937797 8.441411 44 H 3.128142 8.504649 5.726855 8.733900 1.077067 45 H 8.999022 2.718872 11.276367 2.156666 9.516228 46 H 7.570045 4.027605 8.793657 2.139527 7.359075 47 H 10.825966 5.055028 13.115503 3.397024 10.980383 48 H 9.691006 5.882261 11.071110 3.398115 9.191005 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783031 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798888 6.118555 8.060099 7.492985 8.367612 33 H 5.703020 5.019608 6.813373 6.250760 7.054010 34 H 6.926553 6.458931 8.164608 7.770936 8.541772 35 H 6.179495 4.575997 7.105048 5.757862 6.928363 36 H 7.654760 6.269168 8.695754 7.498858 8.631324 37 H 6.517858 5.458024 7.591139 6.698815 7.673540 38 H 6.893537 5.307919 7.760125 6.386426 7.542549 39 H 8.694932 6.927794 9.576784 7.998611 9.270938 40 H 11.122726 10.214137 12.353506 11.538820 12.548572 41 H 11.112803 9.389714 12.037534 10.459827 11.744350 42 H 9.189144 8.640761 10.351848 9.866973 10.664746 43 H 2.907816 4.307817 4.240810 5.305470 5.281129 44 H 9.823832 8.506284 10.604100 9.391145 10.408783 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140084 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141610 3.400034 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372385 3.318449 0.000000 34 H 9.911848 2.561016 1.772582 0.000000 35 H 8.163811 3.051389 4.246988 4.686942 0.000000 36 H 9.900559 2.502254 4.720187 4.512601 1.770709 37 H 8.970834 2.478025 4.895067 4.821554 1.768282 38 H 8.715584 4.021782 2.545519 3.482430 3.454948 39 H 10.417556 4.279217 4.488034 4.651783 3.449032 40 H 13.901903 4.516216 6.118419 4.701563 6.455073 41 H 12.882431 5.766748 6.551514 6.203974 5.486527 42 H 11.966186 4.685987 3.630046 2.540458 6.708439 43 H 6.613988 5.154433 4.596486 5.166898 5.905076 44 H 11.435243 6.842523 4.767329 5.174757 7.103103 45 H 4.570223 6.834380 5.857700 6.893410 6.666084 46 H 4.584427 5.546680 4.583441 6.002980 3.685499 47 H 2.667837 8.937481 7.673676 8.976846 8.132738 48 H 2.667356 8.015639 6.771204 8.334093 5.953144 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935821 4.793014 0.000000 39 H 3.063015 4.609916 2.380271 0.000000 40 H 4.976348 6.180874 5.966166 4.938723 0.000000 41 H 4.437156 6.202117 4.704955 2.493162 4.286208 42 H 6.206791 6.988933 4.556949 5.337476 4.234668 43 H 6.830253 5.665621 6.565836 8.234529 9.341549 44 H 7.102225 8.264601 3.738048 4.568017 6.585547 45 H 7.990467 6.771041 7.381289 9.192132 11.158457 46 H 5.410900 4.801466 4.454238 5.926770 9.462302 47 H 9.691136 8.522489 8.767264 10.625003 13.251742 48 H 7.718600 7.074475 6.512901 7.983345 11.879017 41 42 43 44 45 41 H 0.000000 42 H 6.127766 0.000000 43 H 10.392975 7.469418 0.000000 44 H 5.467082 4.156406 9.292239 0.000000 45 H 11.550013 9.156948 2.243606 10.206035 0.000000 46 H 8.379837 8.124999 4.776837 7.802354 4.282164 47 H 13.082071 11.137108 4.688176 11.499388 2.448147 48 H 10.403725 10.326827 6.323738 9.446199 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901105 0.0620181 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3309904380 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2911749632 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1524. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3447 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2236. Iteration 1 A^-1*A deviation from orthogonality is 1.59D-15 for 3315 2912. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000588 -0.000003201 -0.000002146 2 9 0.000000388 -0.000003332 -0.000000810 3 9 0.000000125 0.000000038 -0.000000508 4 8 -0.000000219 0.000001298 0.000000631 5 7 -0.000000612 -0.000001865 0.000003351 6 7 0.000000139 0.000000082 -0.000001406 7 7 -0.000000638 0.000000104 0.000003578 8 7 -0.000000619 -0.000002325 0.000005101 9 7 -0.000000344 0.000004785 0.000000354 10 6 0.000000070 -0.000000342 -0.000000000 11 6 0.000000566 -0.000000605 -0.000001729 12 6 -0.000000007 -0.000001969 0.000001308 13 6 0.000000088 -0.000000119 -0.000000286 14 6 0.000000577 0.000001020 -0.000003085 15 6 0.000000331 -0.000001058 -0.000001691 16 6 0.000000345 -0.000001722 -0.000000379 17 6 -0.000000245 0.000001417 0.000000079 18 6 0.000000482 -0.000000618 -0.000001319 19 6 0.000000143 -0.000001713 -0.000000672 20 6 -0.000000023 0.000001535 0.000000095 21 6 -0.000000951 -0.000002674 0.000003563 22 6 0.000000515 -0.000002523 -0.000001616 23 6 0.000000092 0.000000011 -0.000000624 24 6 0.000000188 0.000000485 -0.000000982 25 6 -0.000001366 -0.000000498 0.000005281 26 6 0.000000238 -0.000000216 -0.000001009 27 6 -0.000000006 0.000002318 -0.000000612 28 6 0.000000066 0.000000871 -0.000000650 29 6 -0.000000169 0.000003413 -0.000000225 30 6 -0.000000076 0.000002730 -0.000000328 31 6 -0.000000394 0.000003800 0.000000137 32 1 0.000000627 -0.000001783 -0.000002412 33 1 -0.000000231 -0.000001596 0.000001658 34 1 0.000000008 -0.000003143 0.000000792 35 1 0.000000400 0.000002195 -0.000002604 36 1 0.000000591 0.000001335 -0.000003186 37 1 0.000000892 0.000000737 -0.000004429 38 1 -0.000000526 0.000001471 0.000001922 39 1 -0.000000285 0.000002625 0.000000512 40 1 0.000000389 -0.000002907 -0.000000984 41 1 -0.000000235 0.000002787 0.000000274 42 1 -0.000000323 -0.000004184 0.000002995 43 1 0.000000620 -0.000003424 -0.000001664 44 1 -0.000001296 0.000000386 0.000006242 45 1 0.000000390 -0.000001626 -0.000001337 46 1 -0.000000075 0.000002848 -0.000000558 47 1 0.000000127 0.000000323 -0.000000702 48 1 -0.000000344 0.000004828 0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006242 RMS 0.000001819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000400 RMS 0.000000054 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= 2.05D-11 DEPred=-6.43D-12 R=-3.18D+00 Trust test=-3.18D+00 RLast= 2.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00078 0.00196 0.00306 0.00417 0.00611 Eigenvalues --- 0.00786 0.00992 0.01292 0.01397 0.01599 Eigenvalues --- 0.01723 0.01858 0.01908 0.02110 0.02120 Eigenvalues --- 0.02180 0.02186 0.02196 0.02223 0.02229 Eigenvalues --- 0.02232 0.02241 0.02256 0.02263 0.02284 Eigenvalues --- 0.02292 0.02315 0.02320 0.02332 0.02397 Eigenvalues --- 0.02461 0.02496 0.02541 0.03289 0.03932 Eigenvalues --- 0.04822 0.04937 0.05167 0.05306 0.05555 Eigenvalues --- 0.05670 0.05751 0.06010 0.06283 0.06654 Eigenvalues --- 0.07630 0.08004 0.08431 0.09315 0.12837 Eigenvalues --- 0.15045 0.15531 0.15604 0.15981 0.15993 Eigenvalues --- 0.16000 0.16001 0.16002 0.16009 0.16012 Eigenvalues --- 0.16029 0.16061 0.16086 0.16626 0.17053 Eigenvalues --- 0.17953 0.19110 0.20415 0.21973 0.22238 Eigenvalues --- 0.22647 0.22847 0.23189 0.23899 0.24016 Eigenvalues --- 0.24251 0.24470 0.24655 0.24969 0.25090 Eigenvalues --- 0.25170 0.25682 0.25874 0.27158 0.27692 Eigenvalues --- 0.28285 0.29441 0.30010 0.30185 0.31608 Eigenvalues --- 0.32248 0.33095 0.33698 0.34618 0.34928 Eigenvalues --- 0.34984 0.35052 0.35189 0.35398 0.35866 Eigenvalues --- 0.35932 0.35948 0.35982 0.36023 0.36073 Eigenvalues --- 0.36167 0.36303 0.36403 0.36529 0.36706 Eigenvalues --- 0.37825 0.41750 0.41880 0.42262 0.42930 Eigenvalues --- 0.43540 0.45019 0.45501 0.46246 0.46896 Eigenvalues --- 0.47112 0.47369 0.47984 0.48212 0.48326 Eigenvalues --- 0.48530 0.49669 0.50295 0.51493 0.53130 Eigenvalues --- 0.53530 0.53967 0.55853 0.57377 0.61306 Eigenvalues --- 0.65323 0.66010 1.28681 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-3.84208139D-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: 0.52955 0.47045 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001470 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 -0.00000 0.00000 3.29415 R2 3.23189 0.00000 -0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 -0.00000 0.00000 -0.00000 0.00000 2.53279 R5 2.65791 -0.00000 -0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55154 0.00000 -0.00000 0.00000 0.00000 2.55155 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 0.00000 -0.00000 0.00000 0.00000 2.53000 R10 2.44779 -0.00000 -0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 0.00000 -0.00000 0.00000 0.00000 2.49499 R13 2.49663 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3.13806 0.00000 -0.00000 -0.00000 -0.00000 3.13806 D97 3.13968 0.00000 -0.00000 0.00000 0.00000 3.13968 D98 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D99 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13968 -0.00000 -0.00000 -0.00000 -0.00000 -3.13968 D102 0.00713 -0.00000 -0.00000 0.00000 -0.00000 0.00713 D103 0.00222 -0.00000 -0.00000 0.00000 -0.00000 0.00222 D104 -3.13416 -0.00000 -0.00000 0.00000 0.00000 -3.13416 D105 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D106 0.00050 0.00000 0.00000 0.00000 0.00000 0.00051 D107 -0.00138 0.00000 0.00000 -0.00000 0.00000 -0.00138 D108 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D109 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 D110 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D111 3.13478 -0.00000 0.00000 -0.00000 -0.00000 3.13478 D112 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D113 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D114 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D115 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00103 0.00000 -0.00000 0.00000 0.00000 -0.00103 D117 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D120 -0.00116 0.00000 0.00000 -0.00000 0.00000 -0.00116 D121 0.00057 -0.00000 -0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 -0.00000 -0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-7.643401D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563757 2.599345 2 9 0 -3.557640 -0.956640 1.729425 3 9 0 -6.923129 -0.957279 -1.513408 4 8 0 -0.782906 0.324107 -1.209756 5 7 0 -2.191457 1.985872 0.816359 6 7 0 1.565470 -1.040959 0.233162 7 7 0 -1.983741 2.729479 -0.291339 8 7 0 -3.807523 3.454260 0.812084 9 7 0 8.668251 0.759117 -1.745509 10 6 0 -1.504160 -0.181146 -0.113048 11 6 0 -0.862868 -1.542489 0.272649 12 6 0 -1.381607 0.814054 1.060332 13 6 0 -2.968663 -0.393859 -0.487144 14 6 0 -0.774664 -2.470197 -0.935781 15 6 0 0.493711 -1.360417 0.886703 16 6 0 -3.929639 -0.773791 0.442626 17 6 0 -3.407237 -0.212292 -1.795935 18 6 0 2.658690 -0.932235 1.061392 19 6 0 -5.260511 -0.969867 0.133244 20 6 0 -4.733913 -0.398488 -2.159671 21 6 0 -3.287282 2.421178 1.450481 22 6 0 2.399402 -1.179298 2.382285 23 6 0 -5.637025 -0.774496 -1.183378 24 6 0 3.956226 -0.572927 0.480099 25 6 0 -2.977937 3.597059 -0.246052 26 6 0 5.120884 -0.526456 1.254040 27 6 0 4.038296 -0.268119 -0.882559 28 6 0 6.333159 -0.183538 0.688094 29 6 0 5.245854 0.075412 -1.460256 30 6 0 6.401988 0.119860 -0.675905 31 6 0 7.652178 0.472690 -1.265725 32 1 0 -1.515922 -1.984388 1.025786 33 1 0 -0.339416 1.116160 1.146269 34 1 0 -1.705990 0.376720 1.999352 35 1 0 -0.102073 -2.047165 -1.677557 36 1 0 -1.756501 -2.606798 -1.385852 37 1 0 -0.393711 -3.443790 -0.632948 38 1 0 -1.027715 1.260019 -1.300199 39 1 0 -2.679613 0.076325 -2.539468 40 1 0 -5.971669 -1.260293 0.890809 41 1 0 -5.066801 -0.256763 -3.176834 42 1 0 -3.654559 1.967339 2.355638 43 1 0 3.074138 -1.158200 3.220542 44 1 0 -3.100073 4.356501 -0.999978 45 1 0 5.085369 -0.764251 2.307567 46 1 0 3.139063 -0.304063 -1.478863 47 1 0 7.227465 -0.151287 1.293108 48 1 0 5.300269 0.309912 -2.513449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433551 0.000000 3 F 8.724414 4.673594 0.000000 4 O 4.518217 4.240076 6.279848 0.000000 5 N 4.941072 3.370241 6.039757 2.975000 0.000000 6 N 2.557699 5.337806 8.666824 3.075758 4.859663 7 N 5.851971 4.488666 6.283565 2.841005 1.350219 8 N 7.008541 4.512205 5.880186 4.799375 2.183541 9 N 9.328327 12.825420 15.687289 9.476320 11.225033 10 C 3.786421 2.865812 5.650541 1.406505 2.456043 11 C 2.829497 3.118847 6.345016 2.384973 3.809213 12 C 3.543171 2.884122 6.361621 2.398289 1.445178 13 C 4.970129 2.361524 4.124132 2.411467 2.822462 14 C 3.954061 4.139943 6.358160 2.807715 4.993380 15 C 1.743189 4.157722 7.805931 2.976997 4.291005 16 C 5.210339 1.351913 3.580603 3.719902 3.282787 17 C 6.197071 3.606222 3.605042 2.741977 3.624103 18 C 2.533414 6.252169 9.921768 4.310579 5.665626 19 C 6.521203 2.334039 2.340068 4.850459 4.315336 20 C 7.351728 4.101246 2.350015 4.127340 4.583231 21 C 5.785850 3.400082 5.780829 4.212655 1.338818 22 C 1.710243 5.996845 10.106201 5.028924 5.791927 23 C 7.462529 3.583495 1.340296 4.976956 4.846702 24 C 3.971304 7.626679 11.067166 5.110739 6.667423 25 C 6.971830 4.997474 6.157331 4.056982 2.084033 26 C 4.692076 8.702173 12.365380 6.453564 7.744268 27 C 4.963277 8.061933 11.001171 4.868448 6.839344 28 C 6.063136 9.975468 13.460106 7.382271 8.797265 29 C 6.277401 9.420228 12.212839 6.039086 8.009147 30 C 6.748278 10.302361 13.394790 7.207595 8.919426 31 C 8.171021 11.690762 14.647380 8.436578 10.174574 32 H 2.788264 2.391648 6.061381 3.296075 4.032762 33 H 3.236350 3.872149 7.397183 2.524854 2.072510 34 H 3.184844 2.297676 6.429430 3.339645 2.055364 35 H 4.387108 4.973702 6.909530 2.511036 5.181750 36 H 4.820569 3.958797 5.425056 3.093396 5.111902 37 H 3.909445 4.666601 7.042106 3.831608 5.900306 38 H 5.131298 4.526888 6.302204 0.971618 2.522098 39 H 6.390604 4.478995 4.486487 2.329597 3.891817 40 H 6.939267 2.573523 2.603335 5.817728 4.983285 41 H 8.299052 5.180616 2.589143 4.749586 5.407644 42 H 5.648264 2.991855 5.848629 4.864014 2.123768 43 H 2.442403 6.800333 11.063272 6.058181 6.587243 44 H 7.924994 5.990700 6.566249 4.655478 3.121625 45 H 4.420936 8.664459 12.603219 6.927679 7.920800 46 H 4.892848 7.454180 10.083432 3.981063 6.239095 47 H 6.759888 10.823929 14.448719 8.405735 9.670100 48 H 7.098055 9.902963 12.329530 6.221321 8.367940 6 7 8 9 10 6 N 0.000000 7 N 5.204632 0.000000 8 N 7.029310 2.251452 0.000000 9 N 7.589790 10.929861 13.017297 0.000000 10 C 3.206520 2.955254 4.401992 10.345384 0.000000 11 C 2.479903 4.452432 5.824902 10.010624 1.553471 12 C 3.579182 2.420420 3.594076 10.434338 1.543458 13 C 4.636371 3.280800 4.147252 11.761403 1.526422 14 C 2.980835 5.377155 6.881312 10.012631 2.539449 15 C 1.295314 4.924713 6.456570 8.845568 2.526196 16 C 5.505586 4.074080 4.245918 12.878066 2.557919 17 C 5.434311 3.597800 4.517255 12.114602 2.540626 18 C 1.375833 6.065492 7.817634 6.845012 4.390075 19 C 6.827083 4.960106 4.705836 14.160844 3.846155 20 C 6.769095 4.564897 4.953099 13.458439 3.829779 21 C 6.084197 2.197318 1.321158 12.486455 3.520829 22 C 2.309396 6.452809 7.903247 7.752071 4.739282 23 C 7.345306 5.140045 5.021088 14.398225 4.310249 24 C 2.448621 6.839898 8.752386 5.378741 5.506462 25 C 6.510254 1.320293 1.352130 12.080397 4.057653 26 C 3.734685 7.966492 9.785595 4.820146 6.773432 27 C 2.820812 6.752781 8.847870 4.820413 5.596296 28 C 4.865490 8.866554 10.774154 3.501954 7.878160 29 C 4.202282 7.789575 9.926922 3.501660 6.887923 30 C 5.056264 8.790816 10.842807 2.586243 7.931872 31 C 6.448705 9.944518 12.022138 1.159586 9.251740 32 H 3.318628 4.916728 5.905590 10.905241 2.132783 33 H 3.019191 2.715386 4.195970 9.467202 2.150701 34 H 3.978906 3.295434 3.911176 11.036082 2.194126 35 H 2.728370 5.317763 7.084797 9.208606 2.809904 36 H 4.013546 5.452105 6.765652 10.960574 2.750907 37 H 3.219027 6.383897 7.831049 10.050939 3.485432 38 H 3.790818 2.022646 4.123563 9.719103 1.926988 39 H 5.191967 3.546484 4.890351 11.396078 2.708411 40 H 7.568955 5.763621 5.188134 15.011844 4.704352 41 H 7.498671 5.171943 5.591864 13.846746 4.699459 42 H 6.387759 3.221642 2.148695 13.043422 3.915944 43 H 3.348770 7.282135 8.627439 7.722168 5.747022 44 H 7.240200 2.096561 2.144317 12.328440 4.891199 45 H 4.095047 8.302576 9.955693 5.620064 7.044237 46 H 2.439311 6.070891 8.223655 5.636787 4.841496 47 H 5.828652 9.780368 11.619050 3.483948 8.844176 48 H 4.828814 7.990549 10.193035 3.483507 7.232103 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524377 0.000000 14 C 1.526015 3.890905 3.053863 0.000000 15 C 1.500173 2.876680 3.848340 2.482303 0.000000 16 C 3.166208 3.065172 1.390071 3.838185 4.484123 17 C 3.538683 3.648948 1.392209 3.573295 4.871563 18 C 3.660041 4.401536 5.861306 4.259336 2.213818 19 C 4.436957 4.368954 2.443202 4.849394 5.816468 20 C 4.712739 4.803814 2.431764 4.633092 6.126480 21 C 4.793300 2.523224 3.432250 5.994417 5.377194 22 C 3.901907 4.474041 6.137317 4.769767 2.429245 23 C 5.049990 5.066192 2.783843 5.155508 6.497265 24 C 4.920036 5.545525 6.994405 5.290148 3.574140 25 C 5.581893 3.464106 3.998205 6.491666 6.157276 26 C 6.148231 6.642054 8.275873 6.582623 4.716054 27 C 5.194221 5.858436 7.019233 5.293068 4.109439 28 C 7.334995 7.787899 9.378129 7.641134 5.960172 29 C 6.552637 7.128969 8.285255 6.557579 5.491146 30 C 7.512742 8.005047 9.386620 7.634151 6.288140 31 C 8.884455 9.334684 10.684538 8.932027 7.696550 32 H 1.090399 2.801876 2.632336 2.152491 2.108864 33 H 2.847039 1.088493 3.444000 4.169691 2.625816 34 H 2.715829 1.085470 2.893233 4.193723 3.015679 35 H 2.153325 4.161708 3.516794 1.086999 2.720664 36 H 2.163783 4.222154 2.678453 1.088682 3.432408 37 H 2.157582 4.687469 3.994210 1.088447 2.727141 38 H 3.217930 2.428215 2.676499 3.756506 3.736838 39 H 3.718752 3.897130 2.125242 3.561659 4.885985 40 H 5.153795 5.039873 3.415774 5.639961 6.466156 41 H 5.587941 5.716720 3.414003 5.323913 6.974932 42 H 4.944823 2.859055 3.758607 6.230486 5.517234 43 H 4.933332 5.330099 7.130679 5.814604 3.485154 44 H 6.436051 4.443752 4.779769 7.212174 7.011277 45 H 6.334672 6.772622 8.533172 6.911551 4.843304 46 H 4.540589 5.304164 6.188367 4.506033 3.702658 47 H 8.272259 8.666152 10.353220 8.624347 6.853511 48 H 7.012702 7.594309 8.542624 6.864608 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619219 6.743746 0.000000 19 C 1.380356 2.780337 7.973495 0.000000 20 C 2.749484 1.388180 8.081504 2.420999 0.000000 21 C 3.411190 4.181957 6.837496 4.138590 4.803795 22 C 6.632004 7.218703 1.368586 7.986007 8.492539 23 C 2.357765 2.379759 8.595508 1.383266 1.382079 24 C 7.888512 7.715632 1.466494 9.231799 9.083905 25 C 4.525963 4.134924 7.348162 5.119650 4.765479 26 C 9.090189 9.062554 2.502832 10.451132 10.430092 27 C 8.093195 7.501555 2.474533 9.380411 8.865645 28 C 10.282688 10.052191 3.768504 11.633544 11.429613 29 C 9.409133 8.664378 3.750664 10.677807 10.015464 30 C 10.430352 9.878547 4.258801 11.741214 11.246268 31 C 11.773303 11.093285 5.685438 13.068114 12.448829 32 H 2.762544 3.831384 4.305309 3.980933 4.797674 33 H 4.117855 4.453412 3.632046 5.440120 5.703947 34 H 2.948166 4.200640 4.652264 4.234415 5.202571 35 H 4.557074 3.782179 4.045581 5.572168 4.940092 36 H 3.380204 2.937134 5.318560 4.155152 3.786874 37 H 4.559446 4.569076 4.300680 5.512993 5.517436 38 H 3.949048 2.841756 4.896189 4.994367 4.150330 39 H 3.343374 1.079620 6.517734 3.859914 2.142392 40 H 2.146495 3.859172 8.638276 1.078888 3.402966 41 H 3.828962 2.159402 8.837536 3.391557 1.079593 42 H 3.353964 4.695479 7.066803 4.018121 5.210582 43 H 7.544367 8.250333 2.210336 8.890064 9.512597 44 H 5.393439 4.647770 8.085996 5.858488 5.159868 45 H 9.205893 9.448160 2.733119 10.573892 10.793901 46 H 7.340253 6.554617 2.660499 8.578755 7.902922 47 H 11.206775 11.074421 4.640827 12.568409 12.452203 48 H 9.752128 8.752610 4.615231 10.962339 10.065376 21 22 23 24 25 21 C 0.000000 22 C 6.794856 0.000000 23 C 4.761390 8.801249 0.000000 24 C 7.897766 2.531738 9.738493 0.000000 25 C 2.087250 7.657514 5.201906 8.123959 0.000000 26 C 8.912036 3.017550 11.033365 1.399133 9.211110 27 C 8.144906 3.765028 9.693232 1.398743 8.035687 28 C 9.995932 4.397302 12.130002 2.417581 10.092674 29 C 9.316084 4.943856 10.919527 2.418359 9.028125 30 C 10.183297 5.202022 12.082849 2.792499 10.012926 31 C 11.438801 6.605202 13.347852 4.219156 11.126579 32 H 4.767294 4.221140 4.829879 5.677535 5.908267 33 H 3.238137 3.781268 6.088226 4.663618 3.880105 34 H 2.642263 4.407048 5.187302 5.938910 4.126775 35 H 6.316349 4.846947 5.700841 4.826867 6.494388 36 H 5.972321 5.788622 4.296137 6.344576 6.424866 37 H 6.863765 4.692657 5.909352 5.329416 7.510091 38 H 3.744352 5.590715 5.039706 5.600788 3.221234 39 H 4.667685 7.183080 3.362910 7.319403 4.212402 40 H 4.590467 8.503287 2.156441 9.960133 5.817968 41 H 5.634723 9.354094 2.137071 9.741055 5.273025 42 H 1.077113 6.822938 4.896169 8.239821 3.143660 43 H 7.510840 1.076284 9.768628 2.937797 8.441408 44 H 3.128142 8.504646 5.726857 8.733914 1.077067 45 H 8.999046 2.718872 11.276370 2.156666 9.516244 46 H 7.570067 4.027605 8.793654 2.139527 7.359095 47 H 10.825999 5.055028 13.115505 3.397024 10.980408 48 H 9.691038 5.882261 11.071108 3.398115 9.191035 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783031 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798887 6.118554 8.060098 7.492983 8.367611 33 H 5.703041 5.019635 6.813398 6.250789 7.054038 34 H 6.926574 6.458952 8.164632 7.770960 8.541797 35 H 6.179491 4.575990 7.105043 5.757854 6.928356 36 H 7.654755 6.269162 8.695748 7.498851 8.631317 37 H 6.517846 5.458010 7.591124 6.698799 7.673523 38 H 6.893540 5.307928 7.760131 6.386438 7.542559 39 H 8.694929 6.927791 9.576781 7.998608 9.270935 40 H 11.122733 10.214140 12.353513 11.538823 12.548578 41 H 11.112800 9.389709 12.037530 10.459821 11.744345 42 H 9.189174 8.640788 10.351883 9.867005 10.664782 43 H 2.907817 4.307817 4.240811 5.305470 5.281129 44 H 9.823848 8.506304 10.604122 9.391170 10.408810 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140084 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141610 3.400034 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372415 3.318446 0.000000 34 H 9.911874 2.561013 1.772582 0.000000 35 H 8.163803 3.051389 4.246994 4.686943 0.000000 36 H 9.900551 2.502253 4.720189 4.512598 1.770709 37 H 8.970816 2.478026 4.895069 4.821554 1.768281 38 H 8.715596 4.021781 2.545517 3.482429 3.454950 39 H 10.417553 4.279223 4.488033 4.651781 3.449030 40 H 13.901909 4.516217 6.118420 4.701563 6.455063 41 H 12.882425 5.766754 6.551513 6.203972 5.486520 42 H 11.966225 4.685982 3.630049 2.540458 6.708433 43 H 6.613988 5.154434 4.596484 5.166905 5.905078 44 H 11.435275 6.842523 4.767328 5.174757 7.103102 45 H 4.570223 6.834379 5.857716 6.893429 6.666081 46 H 4.584427 5.546679 4.583467 6.002999 3.685492 47 H 2.667837 8.937480 7.673700 8.976870 8.132733 48 H 2.667356 8.015638 6.771234 8.334117 5.953136 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935827 4.793015 0.000000 39 H 3.063023 4.609921 2.380270 0.000000 40 H 4.976335 6.180867 5.966169 4.938723 0.000000 41 H 4.437158 6.202118 4.704955 2.493162 4.286208 42 H 6.206779 6.988927 4.556946 5.337464 4.234658 43 H 6.830254 5.665622 6.565826 8.234525 9.341558 44 H 7.102226 8.264602 3.738048 4.568011 6.585553 45 H 7.990463 6.771032 7.381290 9.192130 11.158465 46 H 5.410895 4.801452 4.454247 5.926767 9.462302 47 H 9.691130 8.522475 8.767270 10.625000 13.251750 48 H 7.718592 7.074458 6.512915 7.983342 11.879019 41 42 43 44 45 41 H 0.000000 42 H 6.127750 0.000000 43 H 10.392974 7.469432 0.000000 44 H 5.467077 4.156406 9.292233 0.000000 45 H 11.550011 9.156977 2.243607 10.206048 0.000000 46 H 8.379831 8.125021 4.776837 7.802372 4.282164 47 H 13.082068 11.137145 4.688177 11.499411 2.448147 48 H 10.403718 10.326859 6.323738 9.446228 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901108 0.0620180 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3306265945 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2908111147 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2782 2600. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2218 2028. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000653 -0.000003280 -0.000001938 2 9 0.000000368 -0.000003288 -0.000000885 3 9 0.000000136 0.000000056 -0.000000525 4 8 -0.000000196 0.000001372 0.000000602 5 7 -0.000000402 -0.000001691 0.000002796 6 7 0.000000444 0.000000191 -0.000001453 7 7 -0.000000893 -0.000000371 0.000004161 8 7 -0.000001045 -0.000001942 0.000005050 9 7 -0.000000423 0.000004791 0.000000385 10 6 0.000000029 -0.000000239 0.000000047 11 6 0.000000311 -0.000000561 -0.000001906 12 6 -0.000000260 -0.000001624 0.000001390 13 6 -0.000000029 -0.000000275 -0.000000015 14 6 0.000000597 0.000000970 -0.000003128 15 6 0.000000558 -0.000001050 -0.000001686 16 6 0.000000056 -0.000001757 -0.000000623 17 6 -0.000000044 0.000001422 0.000000178 18 6 0.000000104 -0.000000707 -0.000001366 19 6 0.000000448 -0.000001628 -0.000000678 20 6 -0.000000189 0.000001512 -0.000000026 21 6 -0.000000380 -0.000003032 0.000003605 22 6 0.000000547 -0.000002520 -0.000001635 23 6 0.000000037 -0.000000060 -0.000000284 24 6 0.000000202 0.000000475 -0.000000970 25 6 -0.000001060 -0.000000574 0.000005180 26 6 0.000000276 -0.000000240 -0.000000990 27 6 -0.000000051 0.000002325 -0.000000654 28 6 0.000000084 0.000000860 -0.000000617 29 6 -0.000000207 0.000003425 -0.000000236 30 6 -0.000000142 0.000002724 -0.000000279 31 6 -0.000000222 0.000003833 0.000000068 32 1 0.000000615 -0.000001809 -0.000002366 33 1 -0.000000264 -0.000001647 0.000001661 34 1 0.000000066 -0.000003164 0.000000752 35 1 0.000000410 0.000002208 -0.000002588 36 1 0.000000602 0.000001346 -0.000003165 37 1 0.000000899 0.000000732 -0.000004415 38 1 -0.000000490 0.000001403 0.000001904 39 1 -0.000000248 0.000002616 0.000000447 40 1 0.000000421 -0.000002869 -0.000001052 41 1 -0.000000244 0.000002791 0.000000190 42 1 -0.000000414 -0.000004192 0.000003144 43 1 0.000000569 -0.000003419 -0.000001710 44 1 -0.000001361 0.000000491 0.000006158 45 1 0.000000393 -0.000001638 -0.000001345 46 1 -0.000000054 0.000002856 -0.000000535 47 1 0.000000133 0.000000319 -0.000000706 48 1 -0.000000342 0.000004859 0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006158 RMS 0.000001818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000043 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= -4.50D-11 DEPred=-7.64D-12 R= 5.89D+00 Trust test= 5.89D+00 RLast= 3.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00081 0.00258 0.00333 0.00399 0.00633 Eigenvalues --- 0.00774 0.00988 0.01243 0.01386 0.01600 Eigenvalues --- 0.01706 0.01863 0.01914 0.02111 0.02120 Eigenvalues --- 0.02180 0.02182 0.02193 0.02221 0.02228 Eigenvalues --- 0.02234 0.02240 0.02256 0.02263 0.02284 Eigenvalues --- 0.02293 0.02315 0.02320 0.02332 0.02406 Eigenvalues --- 0.02461 0.02491 0.02540 0.03295 0.03903 Eigenvalues --- 0.04840 0.04936 0.05165 0.05271 0.05553 Eigenvalues --- 0.05665 0.05748 0.06003 0.06262 0.06619 Eigenvalues --- 0.07623 0.08101 0.08427 0.09315 0.12788 Eigenvalues --- 0.14804 0.15495 0.15584 0.15978 0.15987 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16012 Eigenvalues --- 0.16029 0.16059 0.16078 0.16529 0.17070 Eigenvalues --- 0.17807 0.19148 0.20116 0.21933 0.22202 Eigenvalues --- 0.22394 0.22816 0.23128 0.23867 0.23938 Eigenvalues --- 0.24183 0.24473 0.24665 0.24964 0.25086 Eigenvalues --- 0.25168 0.25731 0.25850 0.27019 0.27581 Eigenvalues --- 0.28200 0.29445 0.29687 0.30111 0.31521 Eigenvalues --- 0.32149 0.33099 0.33683 0.34621 0.34925 Eigenvalues --- 0.34983 0.35039 0.35189 0.35386 0.35852 Eigenvalues --- 0.35934 0.35950 0.35979 0.36025 0.36072 Eigenvalues --- 0.36163 0.36301 0.36428 0.36520 0.36692 Eigenvalues --- 0.37825 0.41747 0.41949 0.42244 0.42936 Eigenvalues --- 0.43515 0.44859 0.45391 0.46254 0.46778 Eigenvalues --- 0.47086 0.47328 0.47959 0.48189 0.48288 Eigenvalues --- 0.48527 0.49636 0.50253 0.51326 0.52610 Eigenvalues --- 0.53529 0.53817 0.55833 0.57284 0.61003 Eigenvalues --- 0.65321 0.66067 1.28714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-2.42106182D-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= 8.13054506D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004321 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 -0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55155 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 -0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 -0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 -0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 -0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 -0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 -0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 -0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 -0.00000 0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 -0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 0.00000 0.00000 0.00000 0.00000 2.64378 R48 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 -0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 0.00000 0.00000 -0.00000 -0.00000 1.86440 A3 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A4 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A5 2.26836 0.00000 0.00000 0.00000 0.00000 2.26836 A6 1.95327 -0.00000 0.00000 -0.00000 -0.00000 1.95327 A7 1.79047 0.00000 0.00000 0.00000 0.00000 1.79047 A8 1.79172 -0.00000 0.00000 0.00000 0.00000 1.79172 A9 1.87203 -0.00000 0.00000 0.00000 0.00000 1.87204 A10 1.89699 -0.00000 0.00000 -0.00000 -0.00000 1.89699 A11 1.92939 0.00000 0.00000 -0.00000 -0.00000 1.92939 A12 1.92145 0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91219 -0.00000 0.00000 -0.00000 -0.00000 1.91219 A14 1.93088 0.00000 0.00000 0.00000 0.00000 1.93088 A15 1.93906 -0.00000 0.00000 0.00000 0.00000 1.93906 A16 1.94826 -0.00000 0.00000 0.00000 0.00000 1.94826 A17 1.85396 0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92373 0.00000 0.00000 -0.00000 -0.00000 1.92373 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.88394 -0.00000 0.00000 -0.00000 -0.00000 1.88394 A21 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A22 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A23 1.88101 0.00000 0.00000 0.00000 0.00000 1.88101 A24 1.89126 -0.00000 0.00000 -0.00000 -0.00000 1.89125 A25 1.95427 0.00000 0.00000 0.00000 0.00000 1.95427 A26 1.90673 -0.00000 0.00000 0.00000 0.00000 1.90673 A27 2.13819 0.00000 0.00000 0.00000 0.00000 2.13819 A28 2.11118 -0.00000 0.00000 -0.00000 -0.00000 2.11118 A29 2.03382 -0.00000 0.00000 -0.00000 -0.00000 2.03382 A30 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A31 1.93000 -0.00000 0.00000 0.00000 0.00000 1.93000 A32 1.92164 -0.00000 0.00000 0.00000 0.00000 1.92164 A33 1.90154 0.00000 0.00000 -0.00000 -0.00000 1.90154 A34 1.89801 0.00000 0.00000 0.00000 0.00000 1.89801 A35 1.89487 0.00000 0.00000 -0.00000 -0.00000 1.89487 A36 1.98688 0.00000 0.00000 0.00000 0.00000 1.98688 A37 2.11701 -0.00000 0.00000 -0.00000 -0.00000 2.11701 A38 2.17928 0.00000 0.00000 0.00000 0.00000 2.17928 A39 2.07532 -0.00000 0.00000 -0.00000 -0.00000 2.07532 A40 2.04815 -0.00000 0.00000 0.00000 0.00000 2.04815 A41 2.15969 0.00000 0.00000 0.00000 0.00000 2.15969 A42 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A43 2.06007 0.00000 0.00000 -0.00000 -0.00000 2.06007 A44 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A45 2.00006 0.00000 0.00000 0.00000 0.00000 2.00006 A46 2.07577 0.00000 0.00000 -0.00000 -0.00000 2.07577 A47 2.20735 -0.00000 0.00000 0.00000 0.00000 2.20735 A48 2.04396 0.00000 0.00000 -0.00000 -0.00000 2.04396 A49 2.11342 -0.00000 0.00000 -0.00000 -0.00000 2.11342 A50 2.12580 -0.00000 0.00000 0.00000 0.00000 2.12580 A51 2.06677 -0.00000 0.00000 -0.00000 -0.00000 2.06677 A52 2.12228 0.00000 0.00000 0.00000 0.00000 2.12228 A53 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A54 1.92590 0.00000 0.00000 -0.00000 -0.00000 1.92590 A55 2.14138 0.00000 0.00000 0.00000 0.00000 2.14138 A56 2.21589 -0.00000 0.00000 -0.00000 -0.00000 2.21589 A57 1.92422 0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10740 -0.00000 0.00000 0.00000 0.00000 2.10740 A59 2.25156 -0.00000 0.00000 -0.00000 -0.00000 2.25156 A60 2.06724 0.00000 0.00000 0.00000 0.00000 2.06724 A61 2.08310 0.00000 0.00000 -0.00000 -0.00000 2.08310 A62 2.13285 -0.00000 0.00000 0.00000 0.00000 2.13285 A63 2.12396 -0.00000 0.00000 0.00000 0.00000 2.12396 A64 2.08457 0.00000 0.00000 -0.00000 -0.00000 2.08457 A65 2.07465 0.00000 0.00000 0.00000 0.00000 2.07466 A66 2.00363 -0.00000 0.00000 -0.00000 -0.00000 2.00363 A67 2.12317 0.00000 0.00000 0.00000 0.00000 2.12317 A68 2.15637 0.00000 0.00000 0.00000 0.00000 2.15637 A69 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10857 A70 2.09974 0.00000 0.00000 -0.00000 -0.00000 2.09974 A71 2.07486 0.00000 0.00000 0.00000 0.00000 2.07486 A72 2.10908 -0.00000 0.00000 -0.00000 -0.00000 2.10908 A73 2.07370 0.00000 0.00000 -0.00000 -0.00000 2.07370 A74 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A75 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A76 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A77 2.09308 0.00000 0.00000 0.00000 0.00000 2.09308 A78 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A79 2.10072 -0.00000 0.00000 0.00000 0.00000 2.10072 A80 2.09262 0.00000 0.00000 -0.00000 -0.00000 2.09262 A81 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A82 2.09419 -0.00000 0.00000 -0.00000 -0.00000 2.09419 A83 2.09518 -0.00000 0.00000 -0.00000 -0.00000 2.09518 A84 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A85 3.14202 -0.00000 0.00000 -0.00000 -0.00000 3.14202 D1 0.00568 -0.00000 0.00000 -0.00000 -0.00000 0.00568 D2 -3.13061 -0.00000 0.00000 -0.00000 -0.00000 -3.13061 D3 -0.00497 0.00000 0.00000 0.00000 0.00000 -0.00497 D4 3.13809 -0.00000 0.00000 -0.00000 -0.00000 3.13808 D5 -2.89022 -0.00000 0.00000 -0.00000 -0.00000 -2.89022 D6 -0.81325 -0.00000 0.00000 -0.00000 -0.00000 -0.81325 D7 1.30911 0.00000 0.00000 -0.00000 -0.00000 1.30911 D8 3.02681 0.00000 0.00000 0.00000 0.00000 3.02682 D9 0.01442 0.00000 0.00000 -0.00000 -0.00000 0.01442 D10 -1.01124 0.00000 0.00000 0.00000 0.00000 -1.01124 D11 1.06462 0.00000 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0.00000 0.00057 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 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 0.000043 0.000004 NO Predicted change in Energy=-1.058742D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747126 -1.563799 2.599344 2 9 0 -3.557635 -0.956606 1.729437 3 9 0 -6.923139 -0.957264 -1.513381 4 8 0 -0.782905 0.324074 -1.209775 5 7 0 -2.191428 1.985873 0.816332 6 7 0 1.565463 -1.040968 0.233166 7 7 0 -1.983715 2.729464 -0.291377 8 7 0 -3.807476 3.454281 0.812058 9 7 0 8.668224 0.759196 -1.745490 10 6 0 -1.504156 -0.181161 -0.113057 11 6 0 -0.862875 -1.542505 0.272652 12 6 0 -1.381587 0.814050 1.060312 13 6 0 -2.968663 -0.393866 -0.487143 14 6 0 -0.774676 -2.470224 -0.935769 15 6 0 0.493705 -1.360438 0.886705 16 6 0 -3.929639 -0.773773 0.442637 17 6 0 -3.407241 -0.212317 -1.795935 18 6 0 2.658683 -0.932252 1.061396 19 6 0 -5.260514 -0.969841 0.133264 20 6 0 -4.733920 -0.398506 -2.159663 21 6 0 -3.287241 2.421199 1.450461 22 6 0 2.399399 -1.179335 2.382286 23 6 0 -5.637032 -0.774489 -1.183359 24 6 0 3.956216 -0.572929 0.480106 25 6 0 -2.977901 3.597057 -0.246090 26 6 0 5.120883 -0.526507 1.254035 27 6 0 4.038272 -0.268051 -0.882538 28 6 0 6.333154 -0.183570 0.688092 29 6 0 5.245826 0.075500 -1.460231 30 6 0 6.401969 0.119899 -0.675892 31 6 0 7.652154 0.472750 -1.265708 32 1 0 -1.515933 -1.984393 1.025792 33 1 0 -0.339392 1.116147 1.146238 34 1 0 -1.705968 0.376730 1.999339 35 1 0 -0.102081 -2.047204 -1.677549 36 1 0 -1.756513 -2.606822 -1.385841 37 1 0 -0.393731 -3.443817 -0.632928 38 1 0 -1.027707 1.259987 -1.300227 39 1 0 -2.679617 0.076281 -2.539476 40 1 0 -5.971672 -1.260247 0.890837 41 1 0 -5.066812 -0.256795 -3.176827 42 1 0 -3.654513 1.967376 2.355628 43 1 0 3.074136 -1.158242 3.220542 44 1 0 -3.100036 4.356491 -1.000024 45 1 0 5.085379 -0.764360 2.307549 46 1 0 3.139031 -0.303958 -1.478832 47 1 0 7.227468 -0.151358 1.293097 48 1 0 5.300229 0.310055 -2.513413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433553 0.000000 3 F 8.724412 4.673594 0.000000 4 O 4.518234 4.240075 6.279847 0.000000 5 N 4.941093 3.370233 6.039761 2.975000 0.000000 6 N 2.557699 5.337797 8.666822 3.075751 4.859638 7 N 5.851997 4.488656 6.283563 2.841004 1.350219 8 N 7.008560 4.512198 5.880200 4.799379 2.183541 9 N 9.328326 12.825394 15.687279 9.476294 11.224959 10 C 3.786433 2.865811 5.650541 1.406505 2.456043 11 C 2.829497 3.118852 6.345016 2.384974 3.809212 12 C 3.543191 2.884119 6.361623 2.398289 1.445177 13 C 4.970134 2.361523 4.124132 2.411467 2.822464 14 C 3.954051 4.139955 6.358167 2.807712 4.993380 15 C 1.743189 4.157720 7.805930 2.977002 4.291001 16 C 5.210341 1.351913 3.580603 3.719902 3.282784 17 C 6.197076 3.606222 3.605042 2.741977 3.624111 18 C 2.533413 6.252159 9.921765 4.310580 5.665606 19 C 6.521202 2.334039 2.340068 4.850459 4.315335 20 C 7.351729 4.101246 2.350015 4.127340 4.583239 21 C 5.785867 3.400075 5.780842 4.212658 1.338818 22 C 1.710243 5.996839 10.106199 5.028936 5.791930 23 C 7.462528 3.583495 1.340296 4.976956 4.846705 24 C 3.971303 7.626664 11.067162 5.110731 6.667387 25 C 6.971854 4.997464 6.157335 4.056984 2.084033 26 C 4.692076 8.702165 12.365380 6.453570 7.744259 27 C 4.963275 8.061906 11.001159 4.868412 6.839261 28 C 6.063137 9.975455 13.460104 7.382269 8.797240 29 C 6.277400 9.420199 12.212827 6.039049 8.009058 30 C 6.748278 10.302339 13.394782 7.207575 8.919365 31 C 8.171020 11.690737 14.647371 8.436555 10.174505 32 H 2.788261 2.391655 6.061376 3.296075 4.032763 33 H 3.236379 3.872146 7.397184 2.524853 2.072510 34 H 3.184859 2.297674 6.429434 3.339645 2.055364 35 H 4.387100 4.973712 6.909541 2.511034 5.181749 36 H 4.820561 3.958814 5.425065 3.093390 5.111904 37 H 3.909426 4.666613 7.042111 3.831607 5.900306 38 H 5.131321 4.526885 6.302202 0.971618 2.522099 39 H 6.390610 4.478994 4.486488 2.329597 3.891827 40 H 6.939264 2.573523 2.603335 5.817727 4.983281 41 H 8.299053 5.180616 2.589144 4.749586 5.407653 42 H 5.648276 2.991851 5.848646 4.864018 2.123768 43 H 2.442404 6.800327 11.063269 6.058195 6.587249 44 H 7.925020 5.990689 6.566251 4.655479 3.121626 45 H 4.420937 8.664460 12.603223 6.927699 7.920823 46 H 4.892845 7.454145 10.083416 3.981005 6.238983 47 H 6.759889 10.823922 14.448720 8.405741 9.670092 48 H 7.098053 9.902927 12.329513 6.221269 8.367825 6 7 8 9 10 6 N 0.000000 7 N 5.204610 0.000000 8 N 7.029285 2.251451 0.000000 9 N 7.589788 10.929785 13.017205 0.000000 10 C 3.206509 2.955252 4.401995 10.345358 0.000000 11 C 2.479903 4.452430 5.824904 10.010622 1.553470 12 C 3.579157 2.420420 3.594076 10.434281 1.543458 13 C 4.636365 3.280798 4.147260 11.761382 1.526422 14 C 2.980845 5.377153 6.881318 10.012650 2.539450 15 C 1.295314 4.924712 6.456566 8.845567 2.526196 16 C 5.505580 4.074073 4.245920 12.878045 2.557919 17 C 5.434307 3.597804 4.517273 12.114587 2.540626 18 C 1.375832 6.065478 7.817612 6.845012 4.390070 19 C 6.827078 4.960100 4.705840 14.160827 3.846155 20 C 6.769093 4.564901 4.953119 13.458428 3.829779 21 C 6.084171 2.197318 1.321159 12.486372 3.520832 22 C 2.309397 6.452819 7.903247 7.752071 4.739286 23 C 7.345304 5.140043 5.021101 14.398212 4.310249 24 C 2.448620 6.839866 8.752344 5.378741 5.506450 25 C 6.510231 1.320293 1.352130 12.080309 4.057654 26 C 3.734683 7.966491 9.785583 4.820146 6.773430 27 C 2.820812 6.752695 8.847778 4.820413 5.596263 28 C 4.865488 8.866535 10.774122 3.501954 7.878153 29 C 4.202281 7.789480 9.926819 3.501660 6.887889 30 C 5.056263 8.790756 10.842734 2.586243 7.931850 31 C 6.448704 9.944448 12.022053 1.159586 9.251715 32 H 3.318630 4.916727 5.905593 10.905243 2.132782 33 H 3.019158 2.715387 4.195969 9.467135 2.150700 34 H 3.978880 3.295434 3.911176 11.036026 2.194126 35 H 2.728378 5.317760 7.084803 9.208624 2.809905 36 H 4.013553 5.452103 6.765661 10.960592 2.750908 37 H 3.219044 6.383895 7.831054 10.050977 3.485432 38 H 3.790807 2.022645 4.123565 9.719060 1.926988 39 H 5.191964 3.546493 4.890371 11.396064 2.708411 40 H 7.568951 5.763612 5.188133 15.011826 4.704352 41 H 7.498670 5.171949 5.591888 13.846738 4.699460 42 H 6.387732 3.221642 2.148695 13.043339 3.915948 43 H 3.348770 7.282149 8.627442 7.722167 5.747028 44 H 7.240179 2.096561 2.144317 12.328349 4.891199 45 H 4.095044 8.302609 9.955717 5.620065 7.044248 46 H 2.439311 6.070768 8.223533 5.636788 4.841447 47 H 5.828650 9.780368 11.619038 3.483949 8.844175 48 H 4.828814 7.990421 10.192900 3.483507 7.232058 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524379 0.000000 14 C 1.526015 3.890904 3.053867 0.000000 15 C 1.500173 2.876675 3.848339 2.482304 0.000000 16 C 3.166210 3.065171 1.390071 3.838195 4.484122 17 C 3.538679 3.648952 1.392209 3.573294 4.871563 18 C 3.660040 4.401518 5.861302 4.259341 2.213818 19 C 4.436959 4.368954 2.443201 4.849404 5.816466 20 C 4.712736 4.803818 2.431764 4.633092 6.126479 21 C 4.793301 2.523224 3.432258 5.994422 5.377188 22 C 3.901907 4.474042 6.137318 4.769763 2.429245 23 C 5.049989 5.066194 2.783843 5.155514 6.497264 24 C 4.920035 5.545493 6.994396 5.290158 3.574140 25 C 5.581893 3.464106 3.998207 6.491668 6.157274 26 C 6.148230 6.642044 8.275872 6.582621 4.716052 27 C 5.194221 5.858368 7.019209 5.293096 4.109438 28 C 7.334994 7.787877 9.378124 7.641137 5.960171 29 C 6.552636 7.128898 8.285229 6.557607 5.491145 30 C 7.512741 8.004998 9.386603 7.634167 6.288139 31 C 8.884454 9.334631 10.684519 8.932045 7.696548 32 H 1.090399 2.801879 2.632333 2.152491 2.108864 33 H 2.847037 1.088493 3.444000 4.169687 2.625811 34 H 2.715827 1.085470 2.893235 4.193723 3.015670 35 H 2.153325 4.161705 3.516800 1.086999 2.720664 36 H 2.163783 4.222156 2.678458 1.088682 3.432408 37 H 2.157582 4.687468 3.994212 1.088447 2.727141 38 H 3.217930 2.428216 2.676498 3.756504 3.736843 39 H 3.718747 3.897134 2.125242 3.561651 4.885985 40 H 5.153798 5.039872 3.415774 5.639973 6.466155 41 H 5.587937 5.716724 3.414003 5.323911 6.974932 42 H 4.944825 2.859055 3.758617 6.230493 5.517226 43 H 4.933332 5.330103 7.130681 5.814600 3.485154 44 H 6.436051 4.443753 4.779770 7.212175 7.011276 45 H 6.334670 6.772638 8.533180 6.911536 4.843302 46 H 4.540589 5.304072 6.188332 4.506077 3.702657 47 H 8.272258 8.666143 10.353220 8.624343 6.853510 48 H 7.012702 7.594221 8.542590 6.864647 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619212 6.743744 0.000000 19 C 1.380356 2.780337 7.973489 0.000000 20 C 2.749484 1.388180 8.081503 2.420999 0.000000 21 C 3.411192 4.181972 6.837472 4.138595 4.803812 22 C 6.632001 7.218707 1.368586 7.986004 8.492540 23 C 2.357765 2.379759 8.595505 1.383266 1.382079 24 C 7.888501 7.715627 1.466494 9.231790 9.083902 25 C 4.525959 4.134934 7.348146 5.119647 4.765489 26 C 9.090185 9.062557 2.502832 10.451128 10.430095 27 C 8.093173 7.501537 2.474532 9.380393 8.865631 28 C 10.282681 10.052190 3.768504 11.633538 11.429613 29 C 9.409109 8.664358 3.750663 10.677787 10.015449 30 C 10.430335 9.878536 4.258800 11.741200 11.246260 31 C 11.773283 11.093272 5.685438 13.068098 12.448819 32 H 2.762544 3.831377 4.305309 3.980931 4.797667 33 H 4.117855 4.453414 3.632024 5.440120 5.703949 34 H 2.948168 4.200644 4.652241 4.234417 5.202575 35 H 4.557084 3.782183 4.045585 5.572179 4.940098 36 H 3.380218 2.937130 5.318563 4.155166 3.786874 37 H 4.559454 4.569073 4.300689 5.513002 5.517435 38 H 3.949046 2.841757 4.896187 4.994365 4.150330 39 H 3.343374 1.079620 6.517735 3.859914 2.142392 40 H 2.146494 3.859172 8.638269 1.078888 3.402966 41 H 3.828962 2.159402 8.837536 3.391557 1.079593 42 H 3.353971 4.695495 7.066776 4.018132 5.210601 43 H 7.544364 8.250337 2.210335 8.890060 9.512599 44 H 5.393433 4.647779 8.085982 5.858483 5.159877 45 H 9.205897 9.448171 2.733119 10.573894 10.793909 46 H 7.340223 6.554588 2.660498 8.578730 7.902900 47 H 11.206771 11.074424 4.640827 12.568406 12.452207 48 H 9.752097 8.752581 4.615231 10.962314 10.065354 21 22 23 24 25 21 C 0.000000 22 C 6.794852 0.000000 23 C 4.761402 8.801247 0.000000 24 C 7.897725 2.531738 9.738488 0.000000 25 C 2.087251 7.657521 5.201910 8.123923 0.000000 26 C 8.912020 3.017551 11.033364 1.399133 9.211106 27 C 8.144819 3.765026 9.693218 1.398743 8.035596 28 C 9.995901 4.397303 12.129999 2.417581 10.092650 29 C 9.315989 4.943855 10.919511 2.418359 9.028022 30 C 10.183229 5.202022 12.082839 2.792499 10.012858 31 C 11.438723 6.605202 13.347841 4.219155 11.126499 32 H 4.767297 4.221139 4.829874 5.677536 5.908267 33 H 3.238136 3.781274 6.088228 4.663578 3.880106 34 H 2.642262 4.407042 5.187305 5.938876 4.126775 35 H 6.316353 4.846944 5.700851 4.826876 6.494390 36 H 5.972330 5.788619 4.296146 6.344585 6.424868 37 H 6.863769 4.692651 5.909357 5.329435 7.510093 38 H 3.744354 5.590729 5.039704 5.600773 3.221236 39 H 4.667702 7.183085 3.362910 7.319400 4.212417 40 H 4.590468 8.503281 2.156440 9.960124 5.817961 41 H 5.634743 9.354097 2.137071 9.741053 5.273040 42 H 1.077113 6.822928 4.896185 8.239777 3.143660 43 H 7.510839 1.076284 9.768626 2.937797 8.441419 44 H 3.128142 8.504656 5.726859 8.733880 1.077067 45 H 8.999064 2.718875 11.276375 2.156665 9.516276 46 H 7.569954 4.027602 8.793633 2.139527 7.358970 47 H 10.825983 5.055030 13.115506 3.397024 10.980404 48 H 9.690917 5.882259 11.071087 3.398115 9.190897 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798886 6.118557 8.060097 7.492986 8.367612 33 H 5.703029 5.019550 6.813372 6.250703 7.053979 34 H 6.926558 6.458889 8.164606 7.770894 8.541748 35 H 6.179487 4.576019 7.105044 5.757882 6.928371 36 H 7.654753 6.269186 8.695751 7.498876 8.631331 37 H 6.517844 5.458062 7.591133 6.698852 7.673555 38 H 6.893547 5.307872 7.760126 6.386378 7.542525 39 H 8.694934 6.927772 9.576783 7.998588 9.270925 40 H 11.122728 10.214122 12.353505 11.538804 12.548563 41 H 11.112804 9.389698 12.037533 10.459809 11.744339 42 H 9.189153 8.640705 10.351847 9.866914 10.664713 43 H 2.907819 4.307814 4.240812 5.305468 5.281128 44 H 9.823847 8.506211 10.604102 9.391064 10.408741 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141610 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372351 3.318449 0.000000 34 H 9.911821 2.561017 1.772582 0.000000 35 H 8.163820 3.051389 4.246985 4.686941 0.000000 36 H 9.900567 2.502254 4.720186 4.512602 1.770709 37 H 8.970851 2.478026 4.895065 4.821553 1.768282 38 H 8.715557 4.021782 2.545518 3.482430 3.454948 39 H 10.417541 4.279214 4.488035 4.651785 3.449028 40 H 13.901892 4.516217 6.118419 4.701564 6.455076 41 H 12.882418 5.766745 6.551516 6.203977 5.486524 42 H 11.966148 4.685986 3.630047 2.540458 6.708437 43 H 6.613988 5.154433 4.596494 5.166901 5.905074 44 H 11.435193 6.842523 4.767329 5.174757 7.103104 45 H 4.570224 6.834376 5.857738 6.893437 6.666066 46 H 4.584428 5.546683 4.583353 6.002918 3.685540 47 H 2.667837 8.937479 7.673690 8.976855 8.132728 48 H 2.667356 8.015642 6.771127 8.334037 5.953175 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935822 4.793014 0.000000 39 H 3.063010 4.609912 2.380273 0.000000 40 H 4.976353 6.180879 5.966165 4.938723 0.000000 41 H 4.437153 6.202114 4.704957 2.493162 4.286208 42 H 6.206793 6.988932 4.556949 5.337481 4.234665 43 H 6.830250 5.665614 6.565844 8.234532 9.341551 44 H 7.102228 8.264603 3.738049 4.568027 6.585544 45 H 7.990450 6.771007 7.381318 9.192143 11.158465 46 H 5.410932 4.801528 4.454159 5.926737 9.462279 47 H 9.691127 8.522472 8.767277 10.625007 13.251745 48 H 7.718627 7.074529 6.512831 7.983312 11.878995 41 42 43 44 45 41 H 0.000000 42 H 6.127771 0.000000 43 H 10.392977 7.469423 0.000000 44 H 5.467092 4.156406 9.292247 0.000000 45 H 11.550021 9.156987 2.243613 10.206085 0.000000 46 H 8.379813 8.124917 4.776833 7.802244 4.282164 47 H 13.082074 11.137123 4.688180 11.499411 2.448148 48 H 10.403700 10.326746 6.323735 9.446081 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901097 0.0620184 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3315764258 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2917609501 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1082. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 2589 2161. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1082. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2389 761. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000659 -0.000003304 -0.000001980 2 9 0.000000419 -0.000003323 -0.000000824 3 9 0.000000155 0.000000048 -0.000000509 4 8 -0.000000228 0.000001286 0.000000663 5 7 -0.000000574 -0.000001663 0.000002936 6 7 0.000000257 0.000000097 -0.000001355 7 7 -0.000000785 -0.000000237 0.000003895 8 7 -0.000001123 -0.000002333 0.000005084 9 7 -0.000000368 0.000004779 0.000000366 10 6 0.000000064 -0.000000214 -0.000000011 11 6 0.000000433 -0.000000649 -0.000001822 12 6 -0.000000176 -0.000001797 0.000001294 13 6 0.000000035 -0.000000193 -0.000000164 14 6 0.000000598 0.000001026 -0.000003140 15 6 0.000000384 -0.000000957 -0.000001777 16 6 0.000000246 -0.000001713 -0.000000531 17 6 -0.000000139 0.000001431 0.000000154 18 6 0.000000350 -0.000000704 -0.000001375 19 6 0.000000308 -0.000001685 -0.000000642 20 6 -0.000000073 0.000001533 0.000000028 21 6 -0.000000560 -0.000002761 0.000003656 22 6 0.000000497 -0.000002421 -0.000001642 23 6 -0.000000008 -0.000000028 -0.000000493 24 6 0.000000206 0.000000477 -0.000000955 25 6 -0.000000926 -0.000000487 0.000005314 26 6 0.000000217 -0.000000210 -0.000001019 27 6 -0.000000017 0.000002297 -0.000000624 28 6 0.000000091 0.000000870 -0.000000621 29 6 -0.000000208 0.000003422 -0.000000231 30 6 -0.000000113 0.000002729 -0.000000325 31 6 -0.000000320 0.000003821 0.000000102 32 1 0.000000639 -0.000001801 -0.000002397 33 1 -0.000000228 -0.000001637 0.000001678 34 1 0.000000026 -0.000003151 0.000000762 35 1 0.000000400 0.000002186 -0.000002583 36 1 0.000000606 0.000001345 -0.000003169 37 1 0.000000890 0.000000726 -0.000004415 38 1 -0.000000535 0.000001443 0.000001926 39 1 -0.000000280 0.000002623 0.000000485 40 1 0.000000384 -0.000002896 -0.000001018 41 1 -0.000000234 0.000002789 0.000000239 42 1 -0.000000359 -0.000004137 0.000003034 43 1 0.000000585 -0.000003425 -0.000001672 44 1 -0.000001350 0.000000432 0.000006210 45 1 0.000000411 -0.000001635 -0.000001349 46 1 -0.000000059 0.000002846 -0.000000544 47 1 0.000000134 0.000000323 -0.000000706 48 1 -0.000000333 0.000004829 0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006210 RMS 0.000001817 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 0.000000034 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= 6.78D-11 DEPred=-1.06D-11 R=-6.40D+00 Trust test=-6.40D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00083 0.00221 0.00299 0.00411 0.00631 Eigenvalues --- 0.00784 0.00992 0.01295 0.01390 0.01599 Eigenvalues --- 0.01715 0.01861 0.01915 0.02111 0.02120 Eigenvalues --- 0.02180 0.02186 0.02194 0.02221 0.02228 Eigenvalues --- 0.02233 0.02241 0.02256 0.02262 0.02284 Eigenvalues --- 0.02293 0.02315 0.02320 0.02332 0.02400 Eigenvalues --- 0.02471 0.02500 0.02541 0.03296 0.03945 Eigenvalues --- 0.04882 0.04940 0.05171 0.05285 0.05558 Eigenvalues --- 0.05669 0.05750 0.06013 0.06287 0.06648 Eigenvalues --- 0.07614 0.08064 0.08463 0.09319 0.12795 Eigenvalues --- 0.14967 0.15497 0.15595 0.15981 0.15992 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16012 Eigenvalues --- 0.16030 0.16062 0.16070 0.16544 0.17071 Eigenvalues --- 0.17934 0.19123 0.20403 0.21938 0.22216 Eigenvalues --- 0.22590 0.22817 0.23151 0.23909 0.23987 Eigenvalues --- 0.24228 0.24458 0.24661 0.24966 0.25088 Eigenvalues --- 0.25167 0.25722 0.25866 0.27180 0.27709 Eigenvalues --- 0.28306 0.29447 0.30024 0.30139 0.31696 Eigenvalues --- 0.32182 0.33104 0.33680 0.34617 0.34930 Eigenvalues --- 0.34983 0.35052 0.35198 0.35405 0.35875 Eigenvalues --- 0.35934 0.35952 0.35982 0.36023 0.36075 Eigenvalues --- 0.36162 0.36313 0.36421 0.36526 0.36685 Eigenvalues --- 0.37785 0.41709 0.41947 0.42256 0.42938 Eigenvalues --- 0.43526 0.45094 0.45450 0.46228 0.46804 Eigenvalues --- 0.47077 0.47378 0.47987 0.48154 0.48298 Eigenvalues --- 0.48588 0.49695 0.50259 0.51435 0.52580 Eigenvalues --- 0.53538 0.53841 0.55847 0.57297 0.61338 Eigenvalues --- 0.65366 0.66084 1.28718 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-2.58472707D-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: 0.45327 0.54673 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002311 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 0.00000 -0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 -0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 0.00000 0.00000 -0.00000 0.00000 2.53000 R10 2.44779 -0.00000 -0.00000 0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 0.00000 2.59995 R12 2.49499 0.00000 -0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 -0.00000 0.00000 -0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 -0.00000 0.00000 -0.00000 0.00000 2.93563 R17 2.91671 0.00000 -0.00000 0.00000 0.00000 2.91671 R18 2.88452 -0.00000 -0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83492 -0.00000 -0.00000 0.00000 -0.00000 2.83492 R21 2.06056 -0.00000 -0.00000 0.00000 -0.00000 2.06056 R22 2.05695 0.00000 0.00000 -0.00000 0.00000 2.05695 R23 2.05124 -0.00000 -0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 -0.00000 0.00000 -0.00000 0.00000 2.62685 R25 2.63089 -0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 -0.00000 -0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 -0.00000 -0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 -0.00000 -0.00000 0.00000 0.00000 2.62328 R31 2.04019 -0.00000 -0.00000 0.00000 0.00000 2.04019 R32 2.58625 0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 0.00000 0.00000 -0.00000 0.00000 2.03880 R36 2.61175 0.00000 -0.00000 0.00000 -0.00000 2.61175 R37 2.04014 -0.00000 -0.00000 0.00000 0.00000 2.04014 R38 2.03545 -0.00000 -0.00000 0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 0.00000 -0.00000 0.00000 0.00000 2.64324 R42 2.03536 -0.00000 -0.00000 0.00000 -0.00000 2.03536 R43 2.60994 0.00000 -0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 -0.00000 0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 -0.00000 -0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 0.00000 -0.00000 0.00000 0.00000 2.64378 R48 2.04131 0.00000 -0.00000 0.00000 0.00000 2.04131 R49 2.64145 0.00000 -0.00000 0.00000 -0.00000 2.64145 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.036470D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747127 -1.563780 2.599343 2 9 0 -3.557637 -0.956623 1.729431 3 9 0 -6.923136 -0.957270 -1.513392 4 8 0 -0.782906 0.324090 -1.209767 5 7 0 -2.191442 1.985872 0.816346 6 7 0 1.565466 -1.040963 0.233163 7 7 0 -1.983729 2.729470 -0.291359 8 7 0 -3.807497 3.454272 0.812075 9 7 0 8.668238 0.759158 -1.745497 10 6 0 -1.504158 -0.181154 -0.113054 11 6 0 -0.862872 -1.542498 0.272648 12 6 0 -1.381596 0.814051 1.060321 13 6 0 -2.968663 -0.393863 -0.487144 14 6 0 -0.774670 -2.470210 -0.935777 15 6 0 0.493708 -1.360428 0.886703 16 6 0 -3.929639 -0.773782 0.442632 17 6 0 -3.407240 -0.212304 -1.795935 18 6 0 2.658686 -0.932244 1.061394 19 6 0 -5.260513 -0.969853 0.133255 20 6 0 -4.733918 -0.398496 -2.159666 21 6 0 -3.287258 2.421190 1.450474 22 6 0 2.399400 -1.179318 2.382285 23 6 0 -5.637029 -0.774492 -1.183367 24 6 0 3.956221 -0.572928 0.480102 25 6 0 -2.977919 3.597058 -0.246069 26 6 0 5.120882 -0.526476 1.254039 27 6 0 4.038285 -0.268090 -0.882550 28 6 0 6.333155 -0.183548 0.688096 29 6 0 5.245841 0.075451 -1.460244 30 6 0 6.401979 0.119880 -0.675897 31 6 0 7.652166 0.472721 -1.265715 32 1 0 -1.515928 -1.984391 1.025787 33 1 0 -0.339403 1.116152 1.146253 34 1 0 -1.705978 0.376724 1.999345 35 1 0 -0.102077 -2.047184 -1.677555 36 1 0 -1.756507 -2.606809 -1.385849 37 1 0 -0.393720 -3.443803 -0.632941 38 1 0 -1.027713 1.260002 -1.300215 39 1 0 -2.679616 0.076302 -2.539472 40 1 0 -5.971671 -1.260269 0.890824 41 1 0 -5.066808 -0.256779 -3.176830 42 1 0 -3.654530 1.967360 2.355637 43 1 0 3.074136 -1.158224 3.220541 44 1 0 -3.100055 4.356496 -1.000000 45 1 0 5.085371 -0.764296 2.307560 46 1 0 3.139049 -0.304020 -1.478850 47 1 0 7.227464 -0.151313 1.293106 48 1 0 5.300251 0.309975 -2.513432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433551 0.000000 3 F 8.724412 4.673594 0.000000 4 O 4.518226 4.240075 6.279848 0.000000 5 N 4.941083 3.370237 6.039759 2.975000 0.000000 6 N 2.557699 5.337801 8.666823 3.075755 4.859650 7 N 5.851985 4.488659 6.283563 2.841004 1.350219 8 N 7.008550 4.512202 5.880196 4.799378 2.183541 9 N 9.328327 12.825406 15.687285 9.476308 11.224995 10 C 3.786428 2.865812 5.650541 1.406505 2.456043 11 C 2.829497 3.118850 6.345016 2.384973 3.809213 12 C 3.543181 2.884120 6.361622 2.398289 1.445177 13 C 4.970131 2.361524 4.124132 2.411467 2.822463 14 C 3.954055 4.139950 6.358165 2.807712 4.993380 15 C 1.743189 4.157721 7.805931 2.977000 4.291003 16 C 5.210340 1.351913 3.580603 3.719902 3.282786 17 C 6.197073 3.606222 3.605042 2.741977 3.624108 18 C 2.533414 6.252163 9.921767 4.310580 5.665615 19 C 6.521202 2.334039 2.340068 4.850459 4.315336 20 C 7.351728 4.101246 2.350015 4.127340 4.583236 21 C 5.785858 3.400080 5.780839 4.212658 1.338818 22 C 1.710243 5.996841 10.106200 5.028930 5.791927 23 C 7.462528 3.583495 1.340296 4.976956 4.846704 24 C 3.971303 7.626670 11.067164 5.110736 6.667404 25 C 6.971843 4.997468 6.157333 4.056984 2.084033 26 C 4.692076 8.702167 12.365380 6.453567 7.744260 27 C 4.963276 8.061920 11.001167 4.868432 6.839305 28 C 6.063136 9.975460 13.460106 7.382270 8.797249 29 C 6.277400 9.420214 12.212835 6.039069 8.009104 30 C 6.748278 10.302349 13.394787 7.207586 8.919394 31 C 8.171021 11.690749 14.647377 8.436567 10.174538 32 H 2.788263 2.391652 6.061378 3.296074 4.032763 33 H 3.236365 3.872147 7.397184 2.524854 2.072510 34 H 3.184851 2.297674 6.429432 3.339645 2.055364 35 H 4.387104 4.973708 6.909537 2.511034 5.181750 36 H 4.820565 3.958807 5.425062 3.093392 5.111904 37 H 3.909435 4.666608 7.042109 3.831607 5.900306 38 H 5.131311 4.526886 6.302202 0.971618 2.522099 39 H 6.390607 4.478994 4.486488 2.329597 3.891823 40 H 6.939265 2.573523 2.603335 5.817727 4.983283 41 H 8.299052 5.180616 2.589144 4.749586 5.407650 42 H 5.648268 2.991856 5.848644 4.864018 2.123768 43 H 2.442403 6.800328 11.063270 6.058189 6.587246 44 H 7.925008 5.990693 6.566249 4.655479 3.121625 45 H 4.420936 8.664457 12.603220 6.927688 7.920805 46 H 4.892846 7.454164 10.083427 3.981038 6.239044 47 H 6.759888 10.823923 14.448719 8.405737 9.670091 48 H 7.098054 9.902946 12.329525 6.221298 8.367886 6 7 8 9 10 6 N 0.000000 7 N 5.204621 0.000000 8 N 7.029297 2.251452 0.000000 9 N 7.589789 10.929823 13.017249 0.000000 10 C 3.206514 2.955252 4.401995 10.345371 0.000000 11 C 2.479903 4.452430 5.824904 10.010623 1.553470 12 C 3.579169 2.420420 3.594076 10.434309 1.543458 13 C 4.636369 3.280798 4.147258 11.761393 1.526422 14 C 2.980840 5.377153 6.881316 10.012640 2.539450 15 C 1.295314 4.924712 6.456568 8.845568 2.526196 16 C 5.505583 4.074075 4.245921 12.878056 2.557919 17 C 5.434310 3.597801 4.517267 12.114596 2.540626 18 C 1.375832 6.065485 7.817622 6.845012 4.390072 19 C 6.827080 4.960101 4.705840 14.160836 3.846155 20 C 6.769095 4.564898 4.953113 13.458435 3.829779 21 C 6.084183 2.197318 1.321159 12.486411 3.520832 22 C 2.309396 6.452814 7.903245 7.752071 4.739284 23 C 7.345305 5.140042 5.021098 14.398220 4.310249 24 C 2.448620 6.839882 8.752363 5.378741 5.506456 25 C 6.510242 1.320293 1.352130 12.080353 4.057654 26 C 3.734684 7.966489 9.785584 4.820146 6.773430 27 C 2.820812 6.752742 8.847826 4.820413 5.596281 28 C 4.865489 8.866542 10.774133 3.501954 7.878155 29 C 4.202281 7.789531 9.926872 3.501660 6.887907 30 C 5.056263 8.790786 10.842768 2.586243 7.931861 31 C 6.448705 9.944484 12.022094 1.159586 9.251727 32 H 3.318629 4.916727 5.905593 10.905242 2.132782 33 H 3.019173 2.715387 4.195969 9.467167 2.150700 34 H 3.978892 3.295434 3.911176 11.036053 2.194126 35 H 2.728374 5.317761 7.084802 9.208615 2.809905 36 H 4.013550 5.452102 6.765659 10.960583 2.750907 37 H 3.219036 6.383895 7.831053 10.050958 3.485432 38 H 3.790813 2.022646 4.123565 9.719083 1.926988 39 H 5.191966 3.546488 4.890364 11.396073 2.708411 40 H 7.568953 5.763615 5.188135 15.011835 4.704352 41 H 7.498671 5.171945 5.591881 13.846744 4.699460 42 H 6.387744 3.221642 2.148695 13.043377 3.915948 43 H 3.348770 7.282143 8.627439 7.722167 5.747025 44 H 7.240190 2.096561 2.144317 12.328395 4.891199 45 H 4.095046 8.302588 9.955697 5.620064 7.044241 46 H 2.439311 6.070836 8.223600 5.636787 4.841474 47 H 5.828651 9.780364 11.619037 3.483949 8.844174 48 H 4.828813 7.990490 10.192972 3.483507 7.232082 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053866 0.000000 15 C 1.500173 2.876677 3.848339 2.482304 0.000000 16 C 3.166209 3.065171 1.390071 3.838191 4.484122 17 C 3.538681 3.648950 1.392209 3.573295 4.871563 18 C 3.660041 4.401526 5.861304 4.259338 2.213818 19 C 4.436958 4.368954 2.443201 4.849401 5.816467 20 C 4.712737 4.803816 2.431764 4.633093 6.126479 21 C 4.793302 2.523224 3.432257 5.994422 5.377190 22 C 3.901907 4.474041 6.137317 4.769765 2.429245 23 C 5.049990 5.066193 2.783843 5.155512 6.497265 24 C 4.920036 5.545508 6.994401 5.290153 3.574140 25 C 5.581893 3.464106 3.998206 6.491668 6.157275 26 C 6.148230 6.642046 8.275872 6.582623 4.716053 27 C 5.194221 5.858404 7.019223 5.293080 4.109439 28 C 7.334995 7.787885 9.378126 7.641136 5.960171 29 C 6.552637 7.128934 8.285244 6.557592 5.491146 30 C 7.512742 8.005021 9.386612 7.634159 6.288139 31 C 8.884455 9.334657 10.684529 8.932036 7.696549 32 H 1.090399 2.801878 2.632334 2.152491 2.108864 33 H 2.847038 1.088493 3.444001 4.169689 2.625812 34 H 2.715828 1.085470 2.893234 4.193723 3.015674 35 H 2.153325 4.161707 3.516798 1.086999 2.720664 36 H 2.163783 4.222155 2.678456 1.088682 3.432408 37 H 2.157582 4.687469 3.994211 1.088447 2.727141 38 H 3.217930 2.428216 2.676498 3.756504 3.736841 39 H 3.718749 3.897132 2.125242 3.561654 4.885985 40 H 5.153797 5.039872 3.415774 5.639969 6.466155 41 H 5.587939 5.716722 3.414003 5.323913 6.974932 42 H 4.944826 2.859055 3.758616 6.230493 5.517230 43 H 4.933332 5.330100 7.130680 5.814602 3.485154 44 H 6.436051 4.443752 4.779769 7.212174 7.011277 45 H 6.334671 6.772626 8.533175 6.911546 4.843303 46 H 4.540589 5.304122 6.188353 4.506052 3.702657 47 H 8.272259 8.666144 10.353219 8.624347 6.853510 48 H 7.012702 7.594267 8.542610 6.864626 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619215 6.743745 0.000000 19 C 1.380356 2.780337 7.973491 0.000000 20 C 2.749484 1.388180 8.081504 2.420999 0.000000 21 C 3.411194 4.181968 6.837482 4.138596 4.803808 22 C 6.632002 7.218705 1.368586 7.986005 8.492540 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888506 7.715630 1.466494 9.231794 9.083904 25 C 4.525961 4.134930 7.348153 5.119649 4.765485 26 C 9.090186 9.062556 2.502832 10.451129 10.430094 27 C 8.093185 7.501548 2.474532 9.380403 8.865641 28 C 10.282684 10.052191 3.768504 11.633540 11.429614 29 C 9.409122 8.664370 3.750664 10.677798 10.015459 30 C 10.430344 9.878543 4.258801 11.741207 11.246265 31 C 11.773293 11.093280 5.685438 13.068107 12.448825 32 H 2.762544 3.831379 4.305309 3.980932 4.797670 33 H 4.117855 4.453413 3.632034 5.440120 5.703948 34 H 2.948167 4.200642 4.652252 4.234416 5.202573 35 H 4.557080 3.782182 4.045583 5.572175 4.940097 36 H 3.380213 2.937132 5.318561 4.155161 3.786874 37 H 4.559451 4.569074 4.300684 5.512999 5.517436 38 H 3.949047 2.841756 4.896190 4.994365 4.150329 39 H 3.343374 1.079620 6.517735 3.859914 2.142392 40 H 2.146494 3.859172 8.638272 1.078888 3.402966 41 H 3.828962 2.159402 8.837537 3.391557 1.079594 42 H 3.353973 4.695492 7.066787 4.018132 5.210597 43 H 7.544365 8.250335 2.210335 8.890061 9.512598 44 H 5.393435 4.647775 8.085989 5.858484 5.159873 45 H 9.205893 9.448165 2.733119 10.573891 10.793904 46 H 7.340240 6.554606 2.660499 8.578745 7.902914 47 H 11.206772 11.074422 4.640827 12.568406 12.452205 48 H 9.752114 8.752599 4.615231 10.962329 10.065368 21 22 23 24 25 21 C 0.000000 22 C 6.794851 0.000000 23 C 4.761400 8.801247 0.000000 24 C 7.897743 2.531738 9.738491 0.000000 25 C 2.087250 7.657517 5.201908 8.123940 0.000000 26 C 8.912023 3.017550 11.033364 1.399133 9.211104 27 C 8.144864 3.765027 9.693227 1.398743 8.035645 28 C 9.995911 4.397303 12.130001 2.417581 10.092658 29 C 9.316037 4.943855 10.919521 2.418359 9.028076 30 C 10.183260 5.202022 12.082845 2.792499 10.012892 31 C 11.438759 6.605202 13.347848 4.219156 11.126539 32 H 4.767297 4.221140 4.829876 5.677535 5.908267 33 H 3.238135 3.781270 6.088227 4.663597 3.880106 34 H 2.642262 4.407044 5.187303 5.938892 4.126775 35 H 6.316353 4.846945 5.700848 4.826872 6.494389 36 H 5.972329 5.788620 4.296143 6.344580 6.424868 37 H 6.863769 4.692654 5.909356 5.329426 7.510092 38 H 3.744354 5.590723 5.039704 5.600781 3.221236 39 H 4.667697 7.183083 3.362910 7.319403 4.212411 40 H 4.590470 8.503283 2.156440 9.960128 5.817964 41 H 5.634737 9.354096 2.137071 9.741055 5.273034 42 H 1.077113 6.822929 4.896183 8.239796 3.143660 43 H 7.510837 1.076284 9.768626 2.937797 8.441413 44 H 3.128142 8.504651 5.726857 8.733897 1.077067 45 H 8.999047 2.718873 11.276372 2.156666 9.516254 46 H 7.570015 4.027604 8.793646 2.139527 7.359039 47 H 10.825984 5.055029 13.115505 3.397024 10.980401 48 H 9.690980 5.882260 11.071100 3.398115 9.190971 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798887 6.118555 8.060098 7.492985 8.367612 33 H 5.703031 5.019594 6.813382 6.250747 7.054007 34 H 6.926563 6.458921 8.164616 7.770927 8.541771 35 H 6.179490 4.576003 7.105044 5.757867 6.928363 36 H 7.654755 6.269173 8.695750 7.498862 8.631324 37 H 6.517847 5.458034 7.591130 6.698824 7.673539 38 H 6.893543 5.307904 7.760128 6.386411 7.542544 39 H 8.694932 6.927784 9.576783 7.998600 9.270932 40 H 11.122729 10.214132 12.353508 11.538815 12.548571 41 H 11.112803 9.389706 12.037533 10.459818 11.744344 42 H 9.189157 8.640747 10.351859 9.866959 10.664744 43 H 2.907818 4.307816 4.240811 5.305470 5.281128 44 H 9.823845 8.506262 10.604109 9.391121 10.408776 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141610 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372382 3.318448 0.000000 34 H 9.911846 2.561015 1.772582 0.000000 35 H 8.163811 3.051389 4.246989 4.686942 0.000000 36 H 9.900559 2.502253 4.720187 4.512601 1.770709 37 H 8.970834 2.478026 4.895067 4.821554 1.768282 38 H 8.715578 4.021781 2.545519 3.482430 3.454948 39 H 10.417549 4.279217 4.488035 4.651783 3.449029 40 H 13.901901 4.516217 6.118420 4.701563 6.455071 41 H 12.882424 5.766749 6.551515 6.203974 5.486523 42 H 11.966183 4.685986 3.630046 2.540458 6.708438 43 H 6.613988 5.154433 4.596489 5.166902 5.905076 44 H 11.435234 6.842523 4.767329 5.174756 7.103103 45 H 4.570224 6.834378 5.857721 6.893428 6.666076 46 H 4.584428 5.546681 4.583414 6.002961 3.685513 47 H 2.667837 8.937480 7.673690 8.976859 8.132732 48 H 2.667356 8.015640 6.771183 8.334079 5.953154 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935823 4.793014 0.000000 39 H 3.063016 4.609916 2.380271 0.000000 40 H 4.976346 6.180875 5.966166 4.938723 0.000000 41 H 4.437156 6.202116 4.704955 2.493162 4.286208 42 H 6.206790 6.988932 4.556949 5.337477 4.234667 43 H 6.830252 5.665618 6.565837 8.234529 9.341553 44 H 7.102227 8.264602 3.738049 4.568020 6.585547 45 H 7.990458 6.771023 7.381302 9.192136 11.158463 46 H 5.410911 4.801486 4.454209 5.926756 9.462293 47 H 9.691130 8.522477 8.767273 10.625004 13.251746 48 H 7.718608 7.074490 6.512878 7.983330 11.879009 41 42 43 44 45 41 H 0.000000 42 H 6.127767 0.000000 43 H 10.392975 7.469423 0.000000 44 H 5.467085 4.156406 9.292241 0.000000 45 H 11.550016 9.156972 2.243609 10.206061 0.000000 46 H 8.379825 8.124973 4.776835 7.802316 4.282164 47 H 13.082072 11.137125 4.688178 11.499406 2.448148 48 H 10.403713 10.326804 6.323737 9.446161 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901102 0.0620182 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3310318310 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2912163575 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 2228 2075. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3335 449. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000647 -0.000003237 -0.000001994 2 9 0.000000400 -0.000003318 -0.000000818 3 9 0.000000116 0.000000048 -0.000000532 4 8 -0.000000249 0.000001396 0.000000630 5 7 -0.000000442 -0.000001683 0.000002895 6 7 0.000000316 0.000000145 -0.000001363 7 7 -0.000000888 -0.000000197 0.000003987 8 7 -0.000000932 -0.000002077 0.000005071 9 7 -0.000000474 0.000004767 0.000000409 10 6 0.000000024 -0.000000266 0.000000025 11 6 0.000000430 -0.000000621 -0.000001844 12 6 -0.000000183 -0.000001787 0.000001337 13 6 0.000000053 -0.000000198 -0.000000123 14 6 0.000000591 0.000001024 -0.000003096 15 6 0.000000424 -0.000001072 -0.000001750 16 6 0.000000217 -0.000001701 -0.000000546 17 6 -0.000000127 0.000001417 0.000000136 18 6 0.000000345 -0.000000653 -0.000001334 19 6 0.000000257 -0.000001669 -0.000000706 20 6 -0.000000110 0.000001524 0.000000016 21 6 -0.000000611 -0.000002942 0.000003643 22 6 0.000000537 -0.000002515 -0.000001699 23 6 0.000000084 -0.000000029 -0.000000388 24 6 0.000000177 0.000000472 -0.000000963 25 6 -0.000001035 -0.000000576 0.000005152 26 6 0.000000167 -0.000000250 -0.000001053 27 6 -0.000000065 0.000002310 -0.000000514 28 6 0.000000065 0.000000816 -0.000000518 29 6 -0.000000324 0.000003443 -0.000000313 30 6 -0.000000229 0.000002682 -0.000000213 31 6 0.000000064 0.000003929 -0.000000069 32 1 0.000000626 -0.000001808 -0.000002371 33 1 -0.000000236 -0.000001637 0.000001648 34 1 0.000000046 -0.000003162 0.000000786 35 1 0.000000404 0.000002198 -0.000002582 36 1 0.000000583 0.000001341 -0.000003184 37 1 0.000000894 0.000000721 -0.000004414 38 1 -0.000000493 0.000001429 0.000001906 39 1 -0.000000270 0.000002608 0.000000467 40 1 0.000000406 -0.000002880 -0.000001019 41 1 -0.000000231 0.000002781 0.000000240 42 1 -0.000000391 -0.000004185 0.000003099 43 1 0.000000577 -0.000003429 -0.000001691 44 1 -0.000001356 0.000000444 0.000006217 45 1 0.000000408 -0.000001665 -0.000001355 46 1 -0.000000063 0.000002880 -0.000000549 47 1 0.000000165 0.000000300 -0.000000721 48 1 -0.000000320 0.000004882 0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006217 RMS 0.000001819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000045 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= -3.91D-11 DEPred=-1.04D-11 R= 3.77D+00 Trust test= 3.77D+00 RLast= 5.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00073 0.00243 0.00394 0.00420 0.00634 Eigenvalues --- 0.00778 0.00990 0.01248 0.01399 0.01601 Eigenvalues --- 0.01703 0.01865 0.01914 0.02111 0.02120 Eigenvalues --- 0.02180 0.02185 0.02195 0.02221 0.02228 Eigenvalues --- 0.02235 0.02240 0.02256 0.02265 0.02284 Eigenvalues --- 0.02292 0.02315 0.02320 0.02332 0.02440 Eigenvalues --- 0.02462 0.02493 0.02542 0.03299 0.03913 Eigenvalues --- 0.04894 0.04949 0.05171 0.05239 0.05557 Eigenvalues --- 0.05668 0.05747 0.06018 0.06263 0.06608 Eigenvalues --- 0.07602 0.08152 0.08492 0.09326 0.12782 Eigenvalues --- 0.14857 0.15497 0.15593 0.15977 0.15987 Eigenvalues --- 0.16000 0.16001 0.16002 0.16008 0.16012 Eigenvalues --- 0.16030 0.16058 0.16066 0.16483 0.17065 Eigenvalues --- 0.17882 0.19157 0.20317 0.21934 0.22188 Eigenvalues --- 0.22485 0.22810 0.23130 0.23880 0.23940 Eigenvalues --- 0.24192 0.24463 0.24668 0.24967 0.25091 Eigenvalues --- 0.25167 0.25758 0.25869 0.27113 0.27665 Eigenvalues --- 0.28284 0.29457 0.29807 0.30088 0.31658 Eigenvalues --- 0.32147 0.33115 0.33655 0.34614 0.34930 Eigenvalues --- 0.34983 0.35046 0.35205 0.35394 0.35870 Eigenvalues --- 0.35934 0.35952 0.35981 0.36021 0.36075 Eigenvalues --- 0.36162 0.36297 0.36421 0.36516 0.36698 Eigenvalues --- 0.37668 0.41653 0.41983 0.42248 0.42945 Eigenvalues --- 0.43541 0.44967 0.45385 0.46263 0.46781 Eigenvalues --- 0.47083 0.47390 0.47992 0.48170 0.48306 Eigenvalues --- 0.48567 0.49691 0.50159 0.51359 0.52525 Eigenvalues --- 0.53538 0.53820 0.55840 0.57240 0.61172 Eigenvalues --- 0.65370 0.66302 1.28711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-4.74828869D-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: 0.20630 0.79370 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001362 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 -0.00000 0.00000 0.00000 3.29415 R2 3.23189 -0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 -0.00000 0.00000 -0.00000 0.00000 2.53279 R5 2.65791 -0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 -0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 0.00000 2.55154 R8 2.73099 -0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 0.00000 -0.00000 0.00000 -0.00000 2.53000 R10 2.44779 0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 -0.00000 0.00000 -0.00000 2.59995 R12 2.49499 -0.00000 -0.00000 -0.00000 -0.00000 2.49499 R13 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3.13806 D97 3.13968 -0.00000 -0.00000 0.00000 0.00000 3.13968 D98 -0.00090 -0.00000 -0.00000 0.00000 0.00000 -0.00090 D99 -0.00204 -0.00000 -0.00000 0.00000 0.00000 -0.00204 D100 3.14057 -0.00000 -0.00000 0.00000 0.00000 3.14057 D101 -3.13968 0.00000 0.00000 -0.00000 0.00000 -3.13968 D102 0.00713 0.00000 0.00000 -0.00000 0.00000 0.00713 D103 0.00222 -0.00000 0.00000 0.00000 0.00000 0.00222 D104 -3.13416 0.00000 0.00000 0.00000 0.00000 -3.13416 D105 3.14051 -0.00000 -0.00000 0.00000 -0.00000 3.14051 D106 0.00050 0.00000 -0.00000 0.00000 -0.00000 0.00050 D107 -0.00138 -0.00000 -0.00000 -0.00000 -0.00000 -0.00138 D108 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D109 -0.00166 0.00000 -0.00000 0.00000 -0.00000 -0.00167 D110 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D111 3.13478 0.00000 -0.00000 -0.00000 -0.00000 3.13478 D112 -0.00398 -0.00000 -0.00000 -0.00000 -0.00000 -0.00398 D113 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D114 -3.14101 0.00000 0.00000 -0.00000 0.00000 -3.14101 D115 3.13999 -0.00000 -0.00000 0.00000 0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13903 -0.00000 -0.00000 -0.00000 -0.00000 3.13903 D120 -0.00116 -0.00000 -0.00000 0.00000 -0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 -0.00000 0.00000 0.00057 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 -0.00000 -0.00000 -0.00000 -0.00141 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 0.000014 0.000004 NO Predicted change in Energy=-1.074524D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747129 -1.563766 2.599350 2 9 0 -3.557640 -0.956625 1.729430 3 9 0 -6.923130 -0.957279 -1.513402 4 8 0 -0.782904 0.324093 -1.209761 5 7 0 -2.191449 1.985875 0.816346 6 7 0 1.565468 -1.040960 0.233168 7 7 0 -1.983732 2.729473 -0.291357 8 7 0 -3.807509 3.454269 0.812067 9 7 0 8.668238 0.759146 -1.745508 10 6 0 -1.504158 -0.181151 -0.113050 11 6 0 -0.862870 -1.542493 0.272655 12 6 0 -1.381602 0.814055 1.060325 13 6 0 -2.968662 -0.393863 -0.487144 14 6 0 -0.774667 -2.470208 -0.935769 15 6 0 0.493709 -1.360421 0.886709 16 6 0 -3.929639 -0.773784 0.442630 17 6 0 -3.407236 -0.212305 -1.795936 18 6 0 2.658688 -0.932239 1.061397 19 6 0 -5.260512 -0.969858 0.133249 20 6 0 -4.733912 -0.398500 -2.159671 21 6 0 -3.287269 2.421189 1.450469 22 6 0 2.399402 -1.179307 2.382290 23 6 0 -5.637025 -0.774498 -1.183374 24 6 0 3.956223 -0.572928 0.480103 25 6 0 -2.977925 3.597059 -0.246073 26 6 0 5.120890 -0.526500 1.254033 27 6 0 4.038281 -0.268069 -0.882545 28 6 0 6.333163 -0.183575 0.688086 29 6 0 5.245836 0.075469 -1.460242 30 6 0 6.401980 0.119874 -0.675902 31 6 0 7.652167 0.472712 -1.265723 32 1 0 -1.515926 -1.984386 1.025795 33 1 0 -0.339410 1.116158 1.146260 34 1 0 -1.705986 0.376728 1.999348 35 1 0 -0.102075 -2.047182 -1.677547 36 1 0 -1.756504 -2.606811 -1.385840 37 1 0 -0.393716 -3.443800 -0.632931 38 1 0 -1.027712 1.260005 -1.300210 39 1 0 -2.679610 0.076303 -2.539471 40 1 0 -5.971671 -1.260276 0.890817 41 1 0 -5.066800 -0.256783 -3.176835 42 1 0 -3.654545 1.967358 2.355630 43 1 0 3.074139 -1.158208 3.220545 44 1 0 -3.100060 4.356496 -1.000004 45 1 0 5.085384 -0.764338 2.307550 46 1 0 3.139041 -0.303981 -1.478840 47 1 0 7.227476 -0.151359 1.293091 48 1 0 5.300242 0.310009 -2.513427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433556 0.000000 3 F 8.724416 4.673594 0.000000 4 O 4.518223 4.240075 6.279848 0.000000 5 N 4.941082 3.370238 6.039759 2.975000 0.000000 6 N 2.557699 5.337803 8.666822 3.075754 4.859655 7 N 5.851983 4.488662 6.283565 2.841004 1.350219 8 N 7.008551 4.512203 5.880192 4.799377 2.183541 9 N 9.328327 12.825410 15.687280 9.476307 11.225006 10 C 3.786427 2.865811 5.650541 1.406505 2.456043 11 C 2.829498 3.118849 6.345016 2.384973 3.809213 12 C 3.543181 2.884121 6.361622 2.398289 1.445178 13 C 4.970133 2.361524 4.124132 2.411467 2.822463 14 C 3.954057 4.139946 6.358161 2.807714 4.993380 15 C 1.743190 4.157722 7.805931 2.976998 4.291004 16 C 5.210343 1.351913 3.580603 3.719902 3.282786 17 C 6.197074 3.606222 3.605042 2.741977 3.624106 18 C 2.533414 6.252167 9.921767 4.310579 5.665622 19 C 6.521206 2.334039 2.340068 4.850459 4.315336 20 C 7.351730 4.101246 2.350015 4.127340 4.583234 21 C 5.785859 3.400081 5.780836 4.212657 1.338818 22 C 1.710243 5.996846 10.106202 5.028928 5.791931 23 C 7.462531 3.583495 1.340296 4.976956 4.846703 24 C 3.971303 7.626675 11.067163 5.110735 6.667413 25 C 6.971841 4.997471 6.157334 4.056983 2.084032 26 C 4.692077 8.702177 12.365382 6.453571 7.744281 27 C 4.963276 8.061919 11.001160 4.868424 6.839300 28 C 6.063137 9.975469 13.460107 7.382273 8.797270 29 C 6.277400 9.420213 12.212827 6.039062 8.009102 30 C 6.748278 10.302354 13.394783 7.207584 8.919404 31 C 8.171021 11.690753 14.647372 8.436566 10.174549 32 H 2.788264 2.391650 6.061380 3.296075 4.032762 33 H 3.236361 3.872147 7.397183 2.524854 2.072510 34 H 3.184854 2.297674 6.429430 3.339645 2.055364 35 H 4.387105 4.973704 6.909531 2.511035 5.181750 36 H 4.820566 3.958801 5.425058 3.093396 5.111903 37 H 3.909436 4.666605 7.042107 3.831608 5.900306 38 H 5.131307 4.526886 6.302202 0.971618 2.522098 39 H 6.390607 4.478994 4.486488 2.329597 3.891821 40 H 6.939270 2.573523 2.603335 5.817727 4.983284 41 H 8.299054 5.180616 2.589144 4.749586 5.407648 42 H 5.648272 2.991855 5.848638 4.864016 2.123768 43 H 2.442404 6.800335 11.063273 6.058186 6.587248 44 H 7.925006 5.990696 6.566251 4.655478 3.121625 45 H 4.420937 8.664471 12.603226 6.927695 7.920837 46 H 4.892845 7.454158 10.083416 3.981022 6.239025 47 H 6.759889 10.823935 14.448722 8.405743 9.670119 48 H 7.098053 9.902942 12.329513 6.221287 8.367876 6 7 8 9 10 6 N 0.000000 7 N 5.204625 0.000000 8 N 7.029302 2.251452 0.000000 9 N 7.589788 10.929831 13.017263 0.000000 10 C 3.206516 2.955253 4.401993 10.345372 0.000000 11 C 2.479903 4.452431 5.824903 10.010622 1.553471 12 C 3.579175 2.420420 3.594076 10.434318 1.543458 13 C 4.636369 3.280800 4.147256 11.761392 1.526422 14 C 2.980838 5.377154 6.881314 10.012635 2.539450 15 C 1.295314 4.924712 6.456569 8.845567 2.526196 16 C 5.505584 4.074077 4.245920 12.878056 2.557919 17 C 5.434309 3.597802 4.517263 12.114592 2.540626 18 C 1.375832 6.065489 7.817629 6.845012 4.390074 19 C 6.827081 4.960104 4.705839 14.160835 3.846155 20 C 6.769093 4.564899 4.953108 13.458429 3.829779 21 C 6.084189 2.197318 1.321159 12.486425 3.520831 22 C 2.309396 6.452815 7.903250 7.752072 4.739284 23 C 7.345305 5.140044 5.021094 14.398216 4.310249 24 C 2.448620 6.839888 8.752373 5.378741 5.506458 25 C 6.510246 1.320293 1.352130 12.080363 4.057654 26 C 3.734683 7.966508 9.785610 4.820146 6.773437 27 C 2.820812 6.752733 8.847820 4.820413 5.596277 28 C 4.865488 8.866561 10.774159 3.501954 7.878161 29 C 4.202281 7.789525 9.926869 3.501660 6.887903 30 C 5.056263 8.790793 10.842781 2.586243 7.931862 31 C 6.448704 9.944492 12.022107 1.159586 9.251729 32 H 3.318629 4.916727 5.905591 10.905241 2.132782 33 H 3.019181 2.715387 4.195969 9.467180 2.150701 34 H 3.978900 3.295434 3.911175 11.036064 2.194125 35 H 2.728372 5.317762 7.084799 9.208610 2.809904 36 H 4.013548 5.452105 6.765656 10.960578 2.750908 37 H 3.219032 6.383896 7.831051 10.050950 3.485432 38 H 3.790814 2.022646 4.123564 9.719084 1.926988 39 H 5.191964 3.546487 4.890359 11.396066 2.708411 40 H 7.568954 5.763618 5.188134 15.011835 4.704352 41 H 7.498669 5.171945 5.591875 13.846736 4.699460 42 H 6.387751 3.221642 2.148695 13.043393 3.915947 43 H 3.348770 7.282141 8.627444 7.722168 5.747025 44 H 7.240193 2.096561 2.144317 12.328404 4.891199 45 H 4.095044 8.302616 9.955735 5.620064 7.044251 46 H 2.439311 6.070812 8.223579 5.636788 4.841463 47 H 5.828651 9.780390 11.619072 3.483948 8.844182 48 H 4.828813 7.990475 10.192959 3.483507 7.232075 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053864 0.000000 15 C 1.500173 2.876679 3.848340 2.482303 0.000000 16 C 3.166209 3.065171 1.390071 3.838188 4.484123 17 C 3.538681 3.648949 1.392209 3.573294 4.871563 18 C 3.660040 4.401533 5.861305 4.259336 2.213818 19 C 4.436958 4.368954 2.443201 4.849397 5.816468 20 C 4.712738 4.803816 2.431764 4.633091 6.126479 21 C 4.793301 2.523224 3.432255 5.994419 5.377192 22 C 3.901908 4.474045 6.137319 4.769764 2.429245 23 C 5.049990 5.066193 2.783843 5.155509 6.497265 24 C 4.920035 5.545516 6.994402 5.290150 3.574140 25 C 5.581893 3.464106 3.998206 6.491668 6.157275 26 C 6.148230 6.642064 8.275877 6.582615 4.716053 27 C 5.194220 5.858401 7.019217 5.293082 4.109438 28 C 7.334993 7.787902 9.378130 7.641128 5.960171 29 C 6.552636 7.128934 8.285238 6.557592 5.491145 30 C 7.512740 8.005030 9.386612 7.634155 6.288139 31 C 8.884454 9.334666 10.684528 8.932031 7.696549 32 H 1.090399 2.801876 2.632335 2.152491 2.108864 33 H 2.847038 1.088493 3.444000 4.169690 2.625814 34 H 2.715828 1.085470 2.893233 4.193722 3.015677 35 H 2.153325 4.161708 3.516795 1.086999 2.720664 36 H 2.163783 4.222155 2.678454 1.088682 3.432408 37 H 2.157582 4.687469 3.994211 1.088447 2.727141 38 H 3.217930 2.428216 2.676498 3.756506 3.736840 39 H 3.718750 3.897131 2.125242 3.561656 4.885984 40 H 5.153796 5.039873 3.415774 5.639964 6.466157 41 H 5.587939 5.716722 3.414003 5.323912 6.974932 42 H 4.944825 2.859055 3.758612 6.230489 5.517233 43 H 4.933333 5.330103 7.130682 5.814602 3.485154 44 H 6.436051 4.443752 4.779770 7.212175 7.011276 45 H 6.334670 6.772651 8.533183 6.911534 4.843303 46 H 4.540588 5.304109 6.188342 4.506060 3.702657 47 H 8.272258 8.666166 10.353225 8.624336 6.853510 48 H 7.012701 7.594261 8.542601 6.864629 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619217 6.743744 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081503 2.420999 0.000000 21 C 3.411193 4.181964 6.837490 4.138594 4.803804 22 C 6.632005 7.218705 1.368586 7.986008 8.492540 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888508 7.715628 1.466494 9.231796 9.083902 25 C 4.525963 4.134929 7.348158 5.119650 4.765484 26 C 9.090193 9.062558 2.502832 10.451135 10.430095 27 C 8.093182 7.501540 2.474532 9.380399 8.865632 28 C 10.282689 10.052191 3.768504 11.633545 11.429613 29 C 9.409118 8.664362 3.750664 10.677793 10.015450 30 C 10.430345 9.878538 4.258801 11.741207 11.246260 31 C 11.773294 11.093275 5.685438 13.068106 12.448820 32 H 2.762544 3.831382 4.305309 3.980933 4.797673 33 H 4.117855 4.453413 3.632042 5.440120 5.703948 34 H 2.948166 4.200641 4.652261 4.234415 5.202571 35 H 4.557076 3.782178 4.045582 5.572170 4.940092 36 H 3.380208 2.937133 5.318560 4.155155 3.786873 37 H 4.559448 4.569074 4.300680 5.512996 5.517435 38 H 3.949047 2.841755 4.896189 4.994365 4.150329 39 H 3.343374 1.079620 6.517733 3.859914 2.142392 40 H 2.146494 3.859172 8.638275 1.078888 3.402966 41 H 3.828962 2.159402 8.837535 3.391557 1.079593 42 H 3.353969 4.695487 7.066797 4.018127 5.210591 43 H 7.544369 8.250335 2.210335 8.890066 9.512599 44 H 5.393437 4.647774 8.085992 5.858486 5.159873 45 H 9.205903 9.448170 2.733119 10.573900 10.793909 46 H 7.340232 6.554593 2.660498 8.578735 7.902902 47 H 11.206780 11.074425 4.640827 12.568413 12.452207 48 H 9.752107 8.752587 4.615231 10.962321 10.065356 21 22 23 24 25 21 C 0.000000 22 C 6.794858 0.000000 23 C 4.761396 8.801250 0.000000 24 C 7.897754 2.531738 9.738490 0.000000 25 C 2.087250 7.657519 5.201909 8.123947 0.000000 26 C 8.912048 3.017551 11.033367 1.399133 9.211126 27 C 8.144860 3.765026 9.693220 1.398743 8.035636 28 C 9.995936 4.397303 12.130002 2.417581 10.092680 29 C 9.316036 4.943855 10.919514 2.418359 9.028070 30 C 10.183273 5.202022 12.082842 2.792499 10.012900 31 C 11.438773 6.605202 13.347844 4.219156 11.126548 32 H 4.767295 4.221140 4.829878 5.677535 5.908267 33 H 3.238136 3.781272 6.088227 4.663607 3.880105 34 H 2.642262 4.407051 5.187302 5.938902 4.126775 35 H 6.316351 4.846945 5.700842 4.826869 6.494389 36 H 5.972325 5.788620 4.296139 6.344578 6.424868 37 H 6.863767 4.692653 5.909354 5.329420 7.510092 38 H 3.744353 5.590721 5.039704 5.600782 3.221235 39 H 4.667693 7.183081 3.362910 7.319399 4.212409 40 H 4.590469 8.503288 2.156440 9.960130 5.817966 41 H 5.634732 9.354095 2.137071 9.741052 5.273032 42 H 1.077113 6.822939 4.896177 8.239808 3.143660 43 H 7.510843 1.076284 9.768629 2.937797 8.441414 44 H 3.128142 8.504652 5.726859 8.733902 1.077067 45 H 8.999083 2.718875 11.276378 2.156665 9.516287 46 H 7.569997 4.027602 8.793635 2.139527 7.359014 47 H 10.826017 5.055030 13.115509 3.397024 10.980431 48 H 9.690970 5.882259 11.071089 3.398115 9.190954 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798886 6.118555 8.060097 7.492984 8.367611 33 H 5.703053 5.019593 6.813402 6.250749 7.054019 34 H 6.926583 6.458922 8.164635 7.770930 8.541782 35 H 6.179482 4.576005 7.105036 5.757867 6.928359 36 H 7.654748 6.269174 8.695743 7.498862 8.631319 37 H 6.517833 5.458037 7.591116 6.698824 7.673532 38 H 6.893552 5.307894 7.760137 6.386403 7.542545 39 H 8.694932 6.927774 9.576781 7.998590 9.270926 40 H 11.122736 10.214128 12.353514 11.538811 12.548571 41 H 11.112802 9.389696 12.037530 10.459807 11.744337 42 H 9.189184 8.640746 10.351885 9.866961 10.664759 43 H 2.907820 4.307815 4.240813 5.305469 5.281129 44 H 9.823866 8.506251 10.604130 9.391112 10.408783 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372394 3.318446 0.000000 34 H 9.911858 2.561013 1.772582 0.000000 35 H 8.163807 3.051389 4.246992 4.686942 0.000000 36 H 9.900554 2.502253 4.720189 4.512599 1.770709 37 H 8.970826 2.478026 4.895068 4.821553 1.768282 38 H 8.715579 4.021781 2.545519 3.482430 3.454949 39 H 10.417543 4.279220 4.488034 4.651782 3.449027 40 H 13.901901 4.516217 6.118420 4.701562 6.455065 41 H 12.882416 5.766751 6.551515 6.203973 5.486519 42 H 11.966198 4.685984 3.630047 2.540458 6.708435 43 H 6.613988 5.154434 4.596489 5.166909 5.905076 44 H 11.435242 6.842523 4.767329 5.174756 7.103103 45 H 4.570224 6.834376 5.857751 6.893455 6.666065 46 H 4.584428 5.546681 4.583401 6.002953 3.685522 47 H 2.667837 8.937478 7.673716 8.976883 8.132722 48 H 2.667356 8.015640 6.771178 8.334076 5.953157 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935826 4.793015 0.000000 39 H 3.063020 4.609917 2.380270 0.000000 40 H 4.976339 6.180871 5.966166 4.938723 0.000000 41 H 4.437156 6.202116 4.704955 2.493162 4.286208 42 H 6.206785 6.988930 4.556948 5.337472 4.234663 43 H 6.830252 5.665618 6.565833 8.234527 9.341559 44 H 7.102228 8.264603 3.738048 4.568018 6.585551 45 H 7.990448 6.771002 7.381317 9.192139 11.158474 46 H 5.410918 4.801499 4.454188 5.926741 9.462285 47 H 9.691120 8.522458 8.767285 10.625005 13.251755 48 H 7.718611 7.074497 6.512864 7.983316 11.879002 41 42 43 44 45 41 H 0.000000 42 H 6.127760 0.000000 43 H 10.392975 7.469433 0.000000 44 H 5.467084 4.156406 9.292240 0.000000 45 H 11.550019 9.157010 2.243613 10.206093 0.000000 46 H 8.379812 8.124959 4.776833 7.802289 4.282164 47 H 13.082071 11.137160 4.688180 11.499436 2.448148 48 H 10.403698 10.326797 6.323736 9.446141 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901102 0.0620182 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3309089756 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2910935005 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3570 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2390 904. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000612 -0.000003186 -0.000002008 2 9 0.000000363 -0.000003310 -0.000000829 3 9 0.000000114 0.000000043 -0.000000526 4 8 -0.000000230 0.000001413 0.000000662 5 7 -0.000000401 -0.000001716 0.000003064 6 7 0.000000281 0.000000158 -0.000001378 7 7 -0.000000835 -0.000000192 0.000003939 8 7 -0.000000760 -0.000002035 0.000005137 9 7 -0.000000407 0.000004788 0.000000371 10 6 0.000000002 -0.000000323 0.000000012 11 6 0.000000416 -0.000000569 -0.000001820 12 6 -0.000000161 -0.000001787 0.000001344 13 6 0.000000017 -0.000000189 -0.000000133 14 6 0.000000596 0.000001009 -0.000003085 15 6 0.000000501 -0.000001145 -0.000001752 16 6 0.000000204 -0.000001726 -0.000000538 17 6 -0.000000123 0.000001419 0.000000160 18 6 0.000000281 -0.000000619 -0.000001379 19 6 0.000000293 -0.000001671 -0.000000676 20 6 -0.000000119 0.000001526 0.000000024 21 6 -0.000000704 -0.000003006 0.000003550 22 6 0.000000551 -0.000002587 -0.000001653 23 6 0.000000084 -0.000000021 -0.000000425 24 6 0.000000186 0.000000488 -0.000000985 25 6 -0.000001233 -0.000000531 0.000005084 26 6 0.000000224 -0.000000234 -0.000001027 27 6 -0.000000024 0.000002318 -0.000000578 28 6 0.000000088 0.000000876 -0.000000673 29 6 -0.000000179 0.000003412 -0.000000228 30 6 -0.000000137 0.000002711 -0.000000286 31 6 -0.000000259 0.000003831 0.000000101 32 1 0.000000637 -0.000001798 -0.000002383 33 1 -0.000000252 -0.000001619 0.000001639 34 1 0.000000059 -0.000003175 0.000000792 35 1 0.000000413 0.000002203 -0.000002591 36 1 0.000000587 0.000001342 -0.000003181 37 1 0.000000895 0.000000732 -0.000004418 38 1 -0.000000468 0.000001428 0.000001895 39 1 -0.000000278 0.000002608 0.000000468 40 1 0.000000404 -0.000002885 -0.000001022 41 1 -0.000000236 0.000002787 0.000000240 42 1 -0.000000372 -0.000004186 0.000003077 43 1 0.000000594 -0.000003418 -0.000001676 44 1 -0.000001339 0.000000447 0.000006214 45 1 0.000000391 -0.000001631 -0.000001334 46 1 -0.000000070 0.000002850 -0.000000551 47 1 0.000000132 0.000000328 -0.000000711 48 1 -0.000000336 0.000004842 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006214 RMS 0.000001817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000021 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= 4.68D-11 DEPred=-1.07D-11 R=-4.36D+00 Trust test=-4.36D+00 RLast= 4.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00081 0.00238 0.00295 0.00408 0.00632 Eigenvalues --- 0.00782 0.00988 0.01276 0.01393 0.01599 Eigenvalues --- 0.01702 0.01862 0.01913 0.02111 0.02121 Eigenvalues --- 0.02179 0.02182 0.02192 0.02222 0.02230 Eigenvalues --- 0.02232 0.02240 0.02256 0.02263 0.02284 Eigenvalues --- 0.02292 0.02316 0.02320 0.02332 0.02419 Eigenvalues --- 0.02467 0.02499 0.02541 0.03295 0.03951 Eigenvalues --- 0.04893 0.04943 0.05178 0.05267 0.05555 Eigenvalues --- 0.05669 0.05748 0.06021 0.06286 0.06625 Eigenvalues --- 0.07608 0.08183 0.08466 0.09339 0.12785 Eigenvalues --- 0.14823 0.15510 0.15601 0.15982 0.15992 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16013 Eigenvalues --- 0.16030 0.16064 0.16066 0.16459 0.17071 Eigenvalues --- 0.17974 0.19133 0.20588 0.21958 0.22195 Eigenvalues --- 0.22542 0.22841 0.23127 0.23836 0.24007 Eigenvalues --- 0.24236 0.24449 0.24670 0.24967 0.25090 Eigenvalues --- 0.25171 0.25748 0.25895 0.27190 0.27800 Eigenvalues --- 0.28275 0.29477 0.30067 0.30144 0.31758 Eigenvalues --- 0.32223 0.33097 0.33695 0.34649 0.34936 Eigenvalues --- 0.34984 0.35051 0.35214 0.35406 0.35874 Eigenvalues --- 0.35934 0.35946 0.35983 0.36024 0.36074 Eigenvalues --- 0.36160 0.36300 0.36418 0.36510 0.36712 Eigenvalues --- 0.37650 0.41576 0.41995 0.42250 0.42944 Eigenvalues --- 0.43533 0.45027 0.45530 0.46274 0.46773 Eigenvalues --- 0.47052 0.47387 0.47948 0.48176 0.48299 Eigenvalues --- 0.48554 0.49709 0.50012 0.51354 0.52631 Eigenvalues --- 0.53527 0.53837 0.55858 0.57268 0.61417 Eigenvalues --- 0.65371 0.66487 1.28633 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-9.27553324D-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: 0.91573 0.08427 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000805 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 -0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 -0.00000 -0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 -0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 -0.00000 0.00000 0.00000 2.55154 R8 2.73099 -0.00000 -0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 -0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 -0.00000 -0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 -0.00000 -0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 -0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 -0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 -0.00000 -0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 -0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 -0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 -0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 0.00000 -0.00000 0.00000 0.00000 2.61399 R35 2.03880 0.00000 -0.00000 0.00000 -0.00000 2.03880 R36 2.61175 -0.00000 -0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 -0.00000 0.00000 -0.00000 2.03388 R40 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 -0.00000 -0.00000 0.00000 -0.00000 2.60994 R44 2.04206 0.00000 -0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 -0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 -0.00000 -0.00000 0.00000 0.00000 2.04011 R47 2.64378 -0.00000 -0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 0.00000 -0.00000 0.00000 0.00000 2.04131 R49 2.64145 -0.00000 -0.00000 0.00000 0.00000 2.64145 R50 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 -0.00000 -0.00000 0.00000 0.00000 2.69599 A1 1.56033 -0.00000 -0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 0.00000 0.00000 0.00000 0.00000 1.86440 A3 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A4 1.91285 -0.00000 -0.00000 -0.00000 -0.00000 1.91285 A5 2.26836 0.00000 0.00000 0.00000 0.00000 2.26836 A6 1.95327 -0.00000 -0.00000 -0.00000 -0.00000 1.95327 A7 1.79047 0.00000 0.00000 0.00000 0.00000 1.79047 A8 1.79172 0.00000 0.00000 0.00000 0.00000 1.79172 A9 1.87203 -0.00000 -0.00000 -0.00000 -0.00000 1.87203 A10 1.89699 -0.00000 -0.00000 -0.00000 -0.00000 1.89699 A11 1.92939 0.00000 0.00000 -0.00000 -0.00000 1.92939 A12 1.92145 -0.00000 -0.00000 -0.00000 -0.00000 1.92145 A13 1.91219 0.00000 0.00000 0.00000 0.00000 1.91219 A14 1.93088 0.00000 0.00000 0.00000 0.00000 1.93088 A15 1.93906 0.00000 0.00000 0.00000 0.00000 1.93906 A16 1.94826 -0.00000 0.00000 0.00000 0.00000 1.94826 A17 1.85396 0.00000 -0.00000 0.00000 0.00000 1.85396 A18 1.92373 0.00000 0.00000 -0.00000 -0.00000 1.92373 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.88394 0.00000 -0.00000 -0.00000 -0.00000 1.88394 A21 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A22 1.90162 0.00000 -0.00000 -0.00000 -0.00000 1.90162 A23 1.88101 0.00000 0.00000 0.00000 0.00000 1.88101 A24 1.89126 0.00000 -0.00000 -0.00000 -0.00000 1.89125 A25 1.95427 0.00000 0.00000 0.00000 0.00000 1.95427 A26 1.90673 -0.00000 -0.00000 0.00000 0.00000 1.90673 A27 2.13819 0.00000 0.00000 0.00000 0.00000 2.13819 A28 2.11118 -0.00000 0.00000 -0.00000 -0.00000 2.11118 A29 2.03382 -0.00000 -0.00000 -0.00000 -0.00000 2.03382 A30 1.91725 -0.00000 -0.00000 -0.00000 -0.00000 1.91725 A31 1.93000 -0.00000 -0.00000 -0.00000 -0.00000 1.93000 A32 1.92164 -0.00000 0.00000 -0.00000 -0.00000 1.92164 A33 1.90154 0.00000 -0.00000 0.00000 0.00000 1.90154 A34 1.89801 0.00000 0.00000 0.00000 0.00000 1.89801 A35 1.89487 0.00000 0.00000 0.00000 0.00000 1.89487 A36 1.98688 0.00000 0.00000 0.00000 0.00000 1.98688 A37 2.11701 -0.00000 -0.00000 -0.00000 -0.00000 2.11701 A38 2.17928 0.00000 0.00000 0.00000 0.00000 2.17928 A39 2.07532 0.00000 -0.00000 0.00000 0.00000 2.07532 A40 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 A41 2.15969 -0.00000 0.00000 -0.00000 -0.00000 2.15969 A42 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A43 2.06007 -0.00000 0.00000 -0.00000 -0.00000 2.06007 A44 2.09382 -0.00000 -0.00000 -0.00000 -0.00000 2.09382 A45 2.00006 0.00000 -0.00000 0.00000 0.00000 2.00006 A46 2.07577 0.00000 0.00000 0.00000 0.00000 2.07577 A47 2.20735 -0.00000 -0.00000 -0.00000 -0.00000 2.20735 A48 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 A49 2.11342 -0.00000 0.00000 0.00000 0.00000 2.11342 A50 2.12580 -0.00000 -0.00000 -0.00000 -0.00000 2.12580 A51 2.06677 -0.00000 -0.00000 -0.00000 -0.00000 2.06677 A52 2.12228 0.00000 0.00000 -0.00000 -0.00000 2.12228 A53 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A54 1.92590 -0.00000 -0.00000 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A73 2.07370 0.00000 0.00000 -0.00000 -0.00000 2.07370 A74 2.10040 0.00000 -0.00000 0.00000 0.00000 2.10040 A75 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A76 2.09970 0.00000 -0.00000 0.00000 0.00000 2.09970 A77 2.09308 -0.00000 0.00000 -0.00000 -0.00000 2.09308 A78 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A79 2.10072 0.00000 -0.00000 0.00000 0.00000 2.10072 A80 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A81 2.09381 0.00000 -0.00000 -0.00000 -0.00000 2.09381 A82 2.09419 -0.00000 0.00000 -0.00000 -0.00000 2.09419 A83 2.09518 0.00000 0.00000 0.00000 0.00000 2.09518 A84 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A85 3.14202 -0.00000 -0.00000 -0.00000 -0.00000 3.14202 D1 0.00568 -0.00000 -0.00000 -0.00000 -0.00000 0.00568 D2 -3.13061 0.00000 0.00000 0.00000 0.00000 -3.13061 D3 -0.00497 0.00000 0.00000 0.00000 0.00000 -0.00497 D4 3.13808 -0.00000 0.00000 0.00000 0.00000 3.13808 D5 -2.89022 0.00000 -0.00000 0.00000 0.00000 -2.89022 D6 -0.81325 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.474401D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563779 2.599347 2 9 0 -3.557639 -0.956617 1.729433 3 9 0 -6.923134 -0.957271 -1.513394 4 8 0 -0.782904 0.324086 -1.209766 5 7 0 -2.191441 1.985873 0.816342 6 7 0 1.565466 -1.040963 0.233167 7 7 0 -1.983727 2.729468 -0.291365 8 7 0 -3.807495 3.454274 0.812066 9 7 0 8.668232 0.759167 -1.745500 10 6 0 -1.504158 -0.181156 -0.113052 11 6 0 -0.862872 -1.542498 0.272653 12 6 0 -1.381596 0.814053 1.060320 13 6 0 -2.968662 -0.393864 -0.487143 14 6 0 -0.774671 -2.470214 -0.935770 15 6 0 0.493707 -1.360428 0.886707 16 6 0 -3.929640 -0.773779 0.442633 17 6 0 -3.407237 -0.212309 -1.795935 18 6 0 2.658686 -0.932245 1.061396 19 6 0 -5.260513 -0.969850 0.133255 20 6 0 -4.733915 -0.398501 -2.159668 21 6 0 -3.287258 2.421192 1.450467 22 6 0 2.399401 -1.179319 2.382288 23 6 0 -5.637028 -0.774493 -1.183369 24 6 0 3.956220 -0.572928 0.480104 25 6 0 -2.977917 3.597057 -0.246078 26 6 0 5.120886 -0.526499 1.254034 27 6 0 4.038278 -0.268066 -0.882544 28 6 0 6.333159 -0.183569 0.688090 29 6 0 5.245833 0.075477 -1.460239 30 6 0 6.401976 0.119884 -0.675898 31 6 0 7.652162 0.472727 -1.265717 32 1 0 -1.515928 -1.984390 1.025793 33 1 0 -0.339402 1.116154 1.146252 34 1 0 -1.705978 0.376727 1.999345 35 1 0 -0.102078 -2.047190 -1.677549 36 1 0 -1.756508 -2.606814 -1.385841 37 1 0 -0.393722 -3.443807 -0.632931 38 1 0 -1.027710 1.259998 -1.300216 39 1 0 -2.679612 0.076294 -2.539473 40 1 0 -5.971672 -1.260262 0.890824 41 1 0 -5.066804 -0.256787 -3.176833 42 1 0 -3.654531 1.967365 2.355631 43 1 0 3.074138 -1.158224 3.220543 44 1 0 -3.100052 4.356493 -1.000011 45 1 0 5.085380 -0.764339 2.307551 46 1 0 3.139039 -0.303979 -1.478839 47 1 0 7.227471 -0.151351 1.293095 48 1 0 5.300239 0.310019 -2.513423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433556 0.000000 3 F 8.724415 4.673594 0.000000 4 O 4.518227 4.240076 6.279847 0.000000 5 N 4.941085 3.370235 6.039759 2.975000 0.000000 6 N 2.557699 5.337802 8.666822 3.075753 4.859648 7 N 5.851987 4.488657 6.283561 2.841003 1.350219 8 N 7.008553 4.512199 5.880196 4.799378 2.183541 9 N 9.328327 12.825405 15.687279 9.476302 11.224987 10 C 3.786429 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118852 6.345016 2.384973 3.809212 12 C 3.543184 2.884120 6.361622 2.398289 1.445177 13 C 4.970133 2.361524 4.124132 2.411467 2.822463 14 C 3.954055 4.139951 6.358164 2.807713 4.993380 15 C 1.743189 4.157723 7.805931 2.976999 4.291003 16 C 5.210343 1.351913 3.580603 3.719902 3.282785 17 C 6.197074 3.606222 3.605042 2.741977 3.624108 18 C 2.533413 6.252165 9.921766 4.310578 5.665615 19 C 6.521205 2.334039 2.340068 4.850459 4.315335 20 C 7.351730 4.101246 2.350015 4.127340 4.583236 21 C 5.785861 3.400077 5.780838 4.212657 1.338818 22 C 1.710243 5.996845 10.106201 5.028930 5.791930 23 C 7.462530 3.583495 1.340296 4.976956 4.846703 24 C 3.971303 7.626672 11.067163 5.110733 6.667402 25 C 6.971845 4.997466 6.157331 4.056983 2.084033 26 C 4.692076 8.702173 12.365381 6.453569 7.744270 27 C 4.963276 8.061916 11.001160 4.868420 6.839287 28 C 6.063137 9.975464 13.460105 7.382271 8.797256 29 C 6.277400 9.420210 12.212827 6.039058 8.009087 30 C 6.748278 10.302349 13.394783 7.207580 8.919389 31 C 8.171021 11.690748 14.647372 8.436562 10.174531 32 H 2.788263 2.391654 6.061379 3.296074 4.032763 33 H 3.236367 3.872148 7.397184 2.524853 2.072510 34 H 3.184854 2.297675 6.429433 3.339645 2.055364 35 H 4.387103 4.973709 6.909535 2.511035 5.181749 36 H 4.820564 3.958808 5.425061 3.093393 5.111903 37 H 3.909433 4.666610 7.042109 3.831607 5.900306 38 H 5.131311 4.526886 6.302202 0.971618 2.522098 39 H 6.390607 4.478994 4.486488 2.329597 3.891824 40 H 6.939269 2.573523 2.603335 5.817727 4.983282 41 H 8.299053 5.180616 2.589144 4.749585 5.407650 42 H 5.648272 2.991852 5.848642 4.864017 2.123768 43 H 2.442404 6.800333 11.063272 6.058189 6.587249 44 H 7.925010 5.990691 6.566247 4.655478 3.121626 45 H 4.420937 8.664466 12.603224 6.927694 7.920826 46 H 4.892845 7.454156 10.083417 3.981018 6.239013 47 H 6.759889 10.823930 14.448720 8.405740 9.670105 48 H 7.098053 9.902939 12.329514 6.221282 8.367860 6 7 8 9 10 6 N 0.000000 7 N 5.204619 0.000000 8 N 7.029295 2.251451 0.000000 9 N 7.589788 10.929814 13.017239 0.000000 10 C 3.206513 2.955252 4.401994 10.345367 0.000000 11 C 2.479903 4.452430 5.824904 10.010622 1.553470 12 C 3.579167 2.420420 3.594076 10.434303 1.543458 13 C 4.636367 3.280797 4.147258 11.761389 1.526422 14 C 2.980840 5.377153 6.881316 10.012641 2.539450 15 C 1.295314 4.924712 6.456568 8.845567 2.526196 16 C 5.505583 4.074073 4.245919 12.878052 2.557920 17 C 5.434307 3.597801 4.517268 12.114590 2.540626 18 C 1.375832 6.065484 7.817622 6.845012 4.390072 19 C 6.827080 4.960099 4.705839 14.160832 3.846156 20 C 6.769092 4.564897 4.953114 13.458428 3.829779 21 C 6.084181 2.197318 1.321159 12.486404 3.520831 22 C 2.309396 6.452817 7.903249 7.752071 4.739285 23 C 7.345304 5.140041 5.021097 14.398215 4.310249 24 C 2.448620 6.839879 8.752361 5.378741 5.506454 25 C 6.510240 1.320293 1.352130 12.080342 4.057653 26 C 3.734684 7.966499 9.785596 4.820146 6.773433 27 C 2.820812 6.752721 8.847806 4.820413 5.596272 28 C 4.865488 8.866549 10.774141 3.501954 7.878157 29 C 4.202281 7.789510 9.926852 3.501660 6.887899 30 C 5.056263 8.790779 10.842762 2.586243 7.931857 31 C 6.448704 9.944476 12.022086 1.159586 9.251724 32 H 3.318629 4.916726 5.905592 10.905242 2.132782 33 H 3.019172 2.715387 4.195969 9.467162 2.150700 34 H 3.978891 3.295434 3.911176 11.036049 2.194125 35 H 2.728374 5.317760 7.084801 9.208615 2.809904 36 H 4.013550 5.452102 6.765659 10.960584 2.750908 37 H 3.219037 6.383894 7.831052 10.050961 3.485432 38 H 3.790810 2.022645 4.123565 9.719074 1.926988 39 H 5.191963 3.546488 4.890366 11.396064 2.708411 40 H 7.568953 5.763613 5.188133 15.011832 4.704352 41 H 7.498668 5.171945 5.591882 13.846736 4.699460 42 H 6.387743 3.221642 2.148695 13.043371 3.915947 43 H 3.348770 7.282145 8.627443 7.722167 5.747026 44 H 7.240187 2.096561 2.144317 12.328383 4.891199 45 H 4.095045 8.302610 9.955722 5.620065 7.044248 46 H 2.439311 6.070801 8.223566 5.636788 4.841459 47 H 5.828651 9.780379 11.619054 3.483949 8.844178 48 H 4.828814 7.990459 10.192940 3.483507 7.232070 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053866 0.000000 15 C 1.500173 2.876677 3.848340 2.482303 0.000000 16 C 3.166210 3.065171 1.390071 3.838192 4.484123 17 C 3.538680 3.648950 1.392209 3.573293 4.871562 18 C 3.660040 4.401526 5.861304 4.259338 2.213818 19 C 4.436959 4.368954 2.443201 4.849401 5.816468 20 C 4.712737 4.803817 2.431764 4.633091 6.126479 21 C 4.793301 2.523224 3.432255 5.994420 5.377190 22 C 3.901907 4.474044 6.137319 4.769764 2.429245 23 C 5.049990 5.066194 2.783843 5.155511 6.497265 24 C 4.920035 5.545506 6.994399 5.290153 3.574140 25 C 5.581892 3.464106 3.998205 6.491667 6.157275 26 C 6.148230 6.642054 8.275874 6.582618 4.716053 27 C 5.194221 5.858390 7.019215 5.293087 4.109439 28 C 7.334994 7.787890 9.378127 7.641132 5.960171 29 C 6.552636 7.128922 8.285236 6.557597 5.491146 30 C 7.512741 8.005017 9.386609 7.634160 6.288139 31 C 8.884454 9.334652 10.684525 8.932037 7.696549 32 H 1.090399 2.801878 2.632335 2.152491 2.108864 33 H 2.847038 1.088493 3.444000 4.169689 2.625813 34 H 2.715828 1.085470 2.893235 4.193722 3.015674 35 H 2.153325 4.161707 3.516797 1.086999 2.720663 36 H 2.163783 4.222155 2.678456 1.088682 3.432408 37 H 2.157582 4.687468 3.994211 1.088447 2.727141 38 H 3.217930 2.428216 2.676498 3.756505 3.736840 39 H 3.718748 3.897133 2.125242 3.561652 4.885984 40 H 5.153798 5.039873 3.415774 5.639969 6.466157 41 H 5.587938 5.716723 3.414003 5.323911 6.974931 42 H 4.944825 2.859055 3.758614 6.230491 5.517230 43 H 4.933332 5.330103 7.130682 5.814601 3.485154 44 H 6.436050 4.443752 4.779768 7.212174 7.011276 45 H 6.334670 6.772642 8.533180 6.911536 4.843302 46 H 4.540588 5.304098 6.188340 4.506065 3.702657 47 H 8.272258 8.666154 10.353222 8.624340 6.853510 48 H 7.012701 7.594248 8.542598 6.864635 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619216 6.743744 0.000000 19 C 1.380356 2.780337 7.973492 0.000000 20 C 2.749484 1.388180 8.081503 2.420999 0.000000 21 C 3.411191 4.181968 6.837482 4.138593 4.803807 22 C 6.632004 7.218705 1.368586 7.986007 8.492540 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888506 7.715627 1.466494 9.231794 9.083901 25 C 4.525959 4.134930 7.348153 5.119646 4.765484 26 C 9.090189 9.062556 2.502832 10.451132 10.430094 27 C 8.093180 7.501539 2.474532 9.380398 8.865632 28 C 10.282686 10.052190 3.768504 11.633542 11.429612 29 C 9.409116 8.664360 3.750664 10.677792 10.015450 30 C 10.430341 9.878537 4.258801 11.741205 11.246260 31 C 11.773291 11.093274 5.685438 13.068104 12.448819 32 H 2.762546 3.831380 4.305309 3.980933 4.797671 33 H 4.117855 4.453413 3.632034 5.440120 5.703948 34 H 2.948167 4.200643 4.652252 4.234417 5.202573 35 H 4.557080 3.782180 4.045583 5.572174 4.940094 36 H 3.380213 2.937131 5.318561 4.155161 3.786873 37 H 4.559452 4.569073 4.300684 5.512999 5.517435 38 H 3.949046 2.841756 4.896187 4.994365 4.150330 39 H 3.343374 1.079620 6.517732 3.859914 2.142392 40 H 2.146494 3.859172 8.638274 1.078888 3.402966 41 H 3.828962 2.159402 8.837535 3.391557 1.079593 42 H 3.353970 4.695491 7.066788 4.018129 5.210597 43 H 7.544368 8.250336 2.210335 8.890064 9.512599 44 H 5.393433 4.647775 8.085988 5.858482 5.159872 45 H 9.205900 9.448169 2.733119 10.573897 10.793908 46 H 7.340230 6.554592 2.660498 8.578735 7.902902 47 H 11.206776 11.074424 4.640827 12.568410 12.452206 48 H 9.752105 8.752586 4.615231 10.962319 10.065356 21 22 23 24 25 21 C 0.000000 22 C 6.794855 0.000000 23 C 4.761398 8.801249 0.000000 24 C 7.897742 2.531738 9.738489 0.000000 25 C 2.087250 7.657520 5.201906 8.123937 0.000000 26 C 8.912034 3.017551 11.033366 1.399133 9.211116 27 C 8.144846 3.765026 9.693220 1.398743 8.035624 28 C 9.995919 4.397303 12.130001 2.417581 10.092667 29 C 9.316020 4.943855 10.919513 2.418359 9.028054 30 C 10.183255 5.202022 12.082841 2.792499 10.012884 31 C 11.438753 6.605202 13.347843 4.219156 11.126530 32 H 4.767296 4.221140 4.829877 5.677535 5.908266 33 H 3.238136 3.781273 6.088227 4.663595 3.880106 34 H 2.642262 4.407047 5.187305 5.938891 4.126775 35 H 6.316351 4.846944 5.700846 4.826872 6.494388 36 H 5.972327 5.788620 4.296142 6.344580 6.424867 37 H 6.863768 4.692652 5.909355 5.329426 7.510092 38 H 3.744354 5.590723 5.039704 5.600777 3.221236 39 H 4.667697 7.183082 3.362910 7.319399 4.212412 40 H 4.590467 8.503287 2.156440 9.960129 5.817961 41 H 5.634737 9.354095 2.137071 9.741052 5.273034 42 H 1.077113 6.822934 4.896182 8.239795 3.143660 43 H 7.510842 1.076284 9.768629 2.937797 8.441417 44 H 3.128142 8.504654 5.726856 8.733894 1.077067 45 H 8.999070 2.718874 11.276376 2.156665 9.516278 46 H 7.569985 4.027603 8.793636 2.139527 7.359003 47 H 10.826000 5.055029 13.115507 3.397024 10.980417 48 H 9.690953 5.882259 11.071089 3.398115 9.190937 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798886 6.118556 8.060097 7.492985 8.367612 33 H 5.703041 5.019578 6.813388 6.250732 7.054003 34 H 6.926571 6.458910 8.164621 7.770917 8.541768 35 H 6.179485 4.576009 7.105040 5.757872 6.928364 36 H 7.654750 6.269178 8.695747 7.498867 8.631324 37 H 6.517839 5.458045 7.591124 6.698834 7.673541 38 H 6.893547 5.307887 7.760130 6.386394 7.542536 39 H 8.694931 6.927774 9.576780 7.998589 9.270925 40 H 11.122733 10.214127 12.353511 11.538810 12.548569 41 H 11.112802 9.389697 12.037530 10.459808 11.744337 42 H 9.189169 8.640732 10.351867 9.866944 10.664740 43 H 2.907819 4.307815 4.240812 5.305469 5.281128 44 H 9.823856 8.506239 10.604117 9.391097 10.408767 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372377 3.318447 0.000000 34 H 9.911843 2.561015 1.772582 0.000000 35 H 8.163812 3.051389 4.246989 4.686941 0.000000 36 H 9.900559 2.502253 4.720188 4.512600 1.770709 37 H 8.970836 2.478026 4.895067 4.821553 1.768282 38 H 8.715570 4.021781 2.545518 3.482430 3.454948 39 H 10.417542 4.279217 4.488035 4.651784 3.449026 40 H 13.901899 4.516219 6.118420 4.701564 6.455071 41 H 12.882416 5.766749 6.551515 6.203975 5.486520 42 H 11.966178 4.685985 3.630047 2.540458 6.708436 43 H 6.613988 5.154434 4.596491 5.166905 5.905075 44 H 11.435224 6.842523 4.767329 5.174757 7.103102 45 H 4.570224 6.834376 5.857741 6.893444 6.666067 46 H 4.584428 5.546682 4.583386 6.002942 3.685526 47 H 2.667837 8.937479 7.673702 8.976869 8.132725 48 H 2.667356 8.015641 6.771161 8.334063 5.953163 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935824 4.793014 0.000000 39 H 3.063015 4.609914 2.380272 0.000000 40 H 4.976346 6.180876 5.966166 4.938723 0.000000 41 H 4.437154 6.202115 4.704956 2.493162 4.286208 42 H 6.206788 6.988931 4.556948 5.337477 4.234664 43 H 6.830251 5.665616 6.565837 8.234528 9.341557 44 H 7.102227 8.264602 3.738049 4.568021 6.585545 45 H 7.990450 6.771007 7.381313 9.192138 11.158470 46 H 5.410921 4.801507 4.454180 5.926740 9.462285 47 H 9.691124 8.522466 8.767279 10.625004 13.251751 48 H 7.718616 7.074507 6.512853 7.983315 11.879001 41 42 43 44 45 41 H 0.000000 42 H 6.127766 0.000000 43 H 10.392976 7.469428 0.000000 44 H 5.467085 4.156406 9.292244 0.000000 45 H 11.550018 9.156995 2.243612 10.206085 0.000000 46 H 8.379813 8.124946 4.776833 7.802277 4.282164 47 H 13.082071 11.137142 4.688180 11.499423 2.448148 48 H 10.403699 10.326780 6.323736 9.446123 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901100 0.0620182 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3312311890 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2914157115 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 2694 1876. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3101 590. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 2 cycles NFock= 2 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 0.000000626 -0.000003390 -0.000002022 2 9 0.000000430 -0.000003330 -0.000000842 3 9 0.000000102 0.000000041 -0.000000532 4 8 -0.000000208 0.000001348 0.000000611 5 7 -0.000000659 -0.000001835 0.000002995 6 7 0.000000253 0.000000033 -0.000001304 7 7 -0.000000719 -0.000000090 0.000003817 8 7 -0.000001064 -0.000002463 0.000004864 9 7 -0.000000391 0.000004745 0.000000379 10 6 0.000000056 -0.000000278 -0.000000031 11 6 0.000000451 -0.000000616 -0.000001801 12 6 -0.000000137 -0.000001887 0.000001287 13 6 0.000000038 -0.000000194 -0.000000114 14 6 0.000000583 0.000001009 -0.000003083 15 6 0.000000466 -0.000000875 -0.000001784 16 6 0.000000263 -0.000001709 -0.000000531 17 6 -0.000000153 0.000001420 0.000000123 18 6 0.000000332 -0.000000721 -0.000001458 19 6 0.000000251 -0.000001685 -0.000000686 20 6 -0.000000093 0.000001530 0.000000026 21 6 -0.000000518 -0.000002559 0.000003796 22 6 0.000000517 -0.000002368 -0.000001617 23 6 0.000000096 -0.000000028 -0.000000439 24 6 0.000000189 0.000000463 -0.000000979 25 6 -0.000001032 -0.000000383 0.000005416 26 6 0.000000206 -0.000000222 -0.000001018 27 6 -0.000000020 0.000002319 -0.000000574 28 6 0.000000083 0.000000858 -0.000000637 29 6 -0.000000207 0.000003425 -0.000000234 30 6 -0.000000135 0.000002690 -0.000000306 31 6 -0.000000269 0.000003895 0.000000067 32 1 0.000000605 -0.000001801 -0.000002378 33 1 -0.000000241 -0.000001620 0.000001654 34 1 0.000000010 -0.000003138 0.000000805 35 1 0.000000402 0.000002199 -0.000002588 36 1 0.000000591 0.000001336 -0.000003187 37 1 0.000000890 0.000000726 -0.000004426 38 1 -0.000000536 0.000001434 0.000001909 39 1 -0.000000273 0.000002632 0.000000483 40 1 0.000000406 -0.000002895 -0.000001011 41 1 -0.000000235 0.000002791 0.000000247 42 1 -0.000000365 -0.000004180 0.000003058 43 1 0.000000598 -0.000003408 -0.000001655 44 1 -0.000001338 0.000000409 0.000006214 45 1 0.000000402 -0.000001636 -0.000001337 46 1 -0.000000062 0.000002856 -0.000000547 47 1 0.000000144 0.000000315 -0.000000703 48 1 -0.000000334 0.000004838 0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006214 RMS 0.000001818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000037 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= 8.64D-12 DEPred=-1.47D-12 R=-5.86D+00 Trust test=-5.86D+00 RLast= 2.01D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00079 0.00218 0.00294 0.00404 0.00630 Eigenvalues --- 0.00788 0.00991 0.01272 0.01393 0.01600 Eigenvalues --- 0.01724 0.01859 0.01914 0.02111 0.02120 Eigenvalues --- 0.02180 0.02185 0.02194 0.02221 0.02228 Eigenvalues --- 0.02232 0.02240 0.02256 0.02262 0.02284 Eigenvalues --- 0.02293 0.02316 0.02319 0.02332 0.02427 Eigenvalues --- 0.02466 0.02513 0.02543 0.03302 0.03942 Eigenvalues --- 0.04913 0.04976 0.05184 0.05269 0.05561 Eigenvalues --- 0.05670 0.05747 0.06029 0.06302 0.06655 Eigenvalues --- 0.07685 0.08224 0.08492 0.09342 0.12788 Eigenvalues --- 0.14928 0.15557 0.15600 0.15979 0.15991 Eigenvalues --- 0.16000 0.16001 0.16002 0.16010 0.16013 Eigenvalues --- 0.16031 0.16064 0.16068 0.16551 0.17076 Eigenvalues --- 0.17956 0.19235 0.20431 0.21967 0.22241 Eigenvalues --- 0.22502 0.22856 0.23188 0.23917 0.23988 Eigenvalues --- 0.24224 0.24456 0.24669 0.24969 0.25091 Eigenvalues --- 0.25173 0.25785 0.25866 0.27193 0.27750 Eigenvalues --- 0.28247 0.29469 0.29991 0.30192 0.31695 Eigenvalues --- 0.32258 0.33133 0.33766 0.34633 0.34934 Eigenvalues --- 0.34985 0.35049 0.35227 0.35414 0.35885 Eigenvalues --- 0.35933 0.35951 0.35982 0.36023 0.36073 Eigenvalues --- 0.36164 0.36304 0.36422 0.36518 0.36764 Eigenvalues --- 0.37578 0.41684 0.42012 0.42236 0.42944 Eigenvalues --- 0.43535 0.45010 0.45504 0.46297 0.46871 Eigenvalues --- 0.47065 0.47378 0.48007 0.48196 0.48302 Eigenvalues --- 0.48572 0.49679 0.50203 0.51345 0.52573 Eigenvalues --- 0.53538 0.53844 0.55805 0.57242 0.61404 Eigenvalues --- 0.65391 0.66424 1.28742 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-3.44589057D-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= 7.90908850D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003342 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 -0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 0.00000 0.00000 0.00000 2.55155 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 -0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 -0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 -0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 -0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 -0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 -0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 -0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 -0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.096861D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747133 -1.563726 2.599359 2 9 0 -3.557645 -0.956651 1.729421 3 9 0 -6.923118 -0.957299 -1.513429 4 8 0 -0.782903 0.324116 -1.209742 5 7 0 -2.191472 1.985877 0.816363 6 7 0 1.565474 -1.040953 0.233170 7 7 0 -1.983744 2.729489 -0.291329 8 7 0 -3.807550 3.454252 0.812067 9 7 0 8.668255 0.759086 -1.745530 10 6 0 -1.504161 -0.181140 -0.113039 11 6 0 -0.862865 -1.542479 0.272662 12 6 0 -1.381620 0.814061 1.060342 13 6 0 -2.968660 -0.393859 -0.487143 14 6 0 -0.774658 -2.470190 -0.935764 15 6 0 0.493714 -1.360402 0.886715 16 6 0 -3.929639 -0.773800 0.442621 17 6 0 -3.407229 -0.212289 -1.795935 18 6 0 2.658694 -0.932224 1.061398 19 6 0 -5.260508 -0.969883 0.133231 20 6 0 -4.733902 -0.398492 -2.159679 21 6 0 -3.287309 2.421174 1.450470 22 6 0 2.399407 -1.179271 2.382294 23 6 0 -5.637017 -0.774510 -1.183391 24 6 0 3.956230 -0.572926 0.480099 25 6 0 -2.977948 3.597061 -0.246055 26 6 0 5.120898 -0.526495 1.254028 27 6 0 4.038290 -0.268086 -0.882553 28 6 0 6.333173 -0.183585 0.688076 29 6 0 5.245848 0.075437 -1.460255 30 6 0 6.401992 0.119845 -0.675916 31 6 0 7.652181 0.472666 -1.265742 32 1 0 -1.515918 -1.984378 1.025801 33 1 0 -0.339430 1.116171 1.146287 34 1 0 -1.706009 0.376727 1.999360 35 1 0 -0.102072 -2.047158 -1.677544 36 1 0 -1.756495 -2.606799 -1.385833 37 1 0 -0.393699 -3.443780 -0.632930 38 1 0 -1.027712 1.260028 -1.300185 39 1 0 -2.679603 0.076335 -2.539463 40 1 0 -5.971668 -1.260316 0.890792 41 1 0 -5.066786 -0.256765 -3.176843 42 1 0 -3.654596 1.967330 2.355621 43 1 0 3.074143 -1.158161 3.220550 44 1 0 -3.100078 4.356504 -0.999982 45 1 0 5.085391 -0.764319 2.307548 46 1 0 3.139050 -0.304001 -1.478847 47 1 0 7.227487 -0.151367 1.293080 48 1 0 5.300255 0.309962 -2.513443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433559 0.000000 3 F 8.724422 4.673594 0.000000 4 O 4.518208 4.240075 6.279848 0.000000 5 N 4.941068 3.370249 6.039759 2.974999 0.000000 6 N 2.557699 5.337811 8.666822 3.075757 4.859677 7 N 5.851962 4.488678 6.283578 2.841006 1.350219 8 N 7.008542 4.512212 5.880176 4.799370 2.183541 9 N 9.328327 12.825431 15.687280 9.476321 11.225061 10 C 3.786419 2.865811 5.650541 1.406505 2.456043 11 C 2.829499 3.118843 6.345016 2.384973 3.809214 12 C 3.543167 2.884125 6.361621 2.398289 1.445178 13 C 4.970131 2.361524 4.124132 2.411467 2.822462 14 C 3.954064 4.139931 6.358152 2.807718 4.993380 15 C 1.743190 4.157725 7.805932 2.976992 4.291009 16 C 5.210346 1.351913 3.580603 3.719902 3.282792 17 C 6.197073 3.606222 3.605042 2.741978 3.624100 18 C 2.533414 6.252178 9.921768 4.310575 5.665639 19 C 6.521211 2.334039 2.340068 4.850460 4.315341 20 C 7.351732 4.101246 2.350015 4.127340 4.583229 21 C 5.785853 3.400088 5.780820 4.212651 1.338818 22 C 1.710243 5.996855 10.106206 5.028915 5.791931 23 C 7.462535 3.583495 1.340296 4.976956 4.846703 24 C 3.971303 7.626688 11.067164 5.110737 6.667443 25 C 6.971824 4.997485 6.157337 4.056980 2.084033 26 C 4.692076 8.702192 12.365384 6.453570 7.744309 27 C 4.963276 8.061933 11.001159 4.868435 6.839343 28 C 6.063137 9.975486 13.460108 7.382277 8.797306 29 C 6.277400 9.420230 12.212825 6.039075 8.009151 30 C 6.748278 10.302371 13.394783 7.207593 8.919450 31 C 8.171021 11.690772 14.647372 8.436578 10.174600 32 H 2.788267 2.391643 6.061386 3.296075 4.032761 33 H 3.236338 3.872150 7.397183 2.524855 2.072510 34 H 3.184849 2.297677 6.429428 3.339645 2.055364 35 H 4.387112 4.973691 6.909515 2.511037 5.181750 36 H 4.820572 3.958780 5.425046 3.093405 5.111902 37 H 3.909449 4.666591 7.042101 3.831610 5.900306 38 H 5.131287 4.526891 6.302208 0.971618 2.522097 39 H 6.390603 4.478995 4.486487 2.329598 3.891811 40 H 6.939276 2.573523 2.603335 5.817728 4.983291 41 H 8.299055 5.180616 2.589143 4.749586 5.407640 42 H 5.648273 2.991855 5.848610 4.864010 2.123768 43 H 2.442403 6.800344 11.063278 6.058171 6.587245 44 H 7.924986 5.990711 6.566259 4.655475 3.121625 45 H 4.420937 8.664485 12.603229 6.927690 7.920855 46 H 4.892846 7.454171 10.083413 3.981038 6.239071 47 H 6.759889 10.823952 14.448724 8.405745 9.670153 48 H 7.098054 9.902959 12.329510 6.221305 8.367931 6 7 8 9 10 6 N 0.000000 7 N 5.204640 0.000000 8 N 7.029323 2.251452 0.000000 9 N 7.589789 10.929879 13.017332 0.000000 10 C 3.206524 2.955257 4.401987 10.345390 0.000000 11 C 2.479903 4.452434 5.824899 10.010622 1.553471 12 C 3.579197 2.420420 3.594076 10.434363 1.543458 13 C 4.636373 3.280809 4.147245 11.761404 1.526421 14 C 2.980829 5.377159 6.881305 10.012620 2.539449 15 C 1.295314 4.924712 6.456573 8.845568 2.526196 16 C 5.505589 4.074092 4.245917 12.878070 2.557919 17 C 5.434310 3.597806 4.517239 12.114596 2.540626 18 C 1.375832 6.065496 7.817650 6.845012 4.390079 19 C 6.827083 4.960120 4.705833 14.160844 3.846155 20 C 6.769093 4.564905 4.953083 13.458429 3.829779 21 C 6.084213 2.197318 1.321158 12.486491 3.520826 22 C 2.309396 6.452803 7.903256 7.752072 4.739281 23 C 7.345305 5.140057 5.021078 14.398219 4.310248 24 C 2.448620 6.839908 8.752409 5.378741 5.506467 25 C 6.510262 1.320293 1.352131 12.080421 4.057653 26 C 3.734683 7.966523 9.785646 4.820146 6.773444 27 C 2.820812 6.752770 8.847867 4.820413 5.596291 28 C 4.865488 8.866586 10.774205 3.501953 7.878172 29 C 4.202281 7.789568 9.926926 3.501661 6.887920 30 C 5.056263 8.790831 10.842837 2.586243 7.931877 31 C 6.448704 9.944535 12.022171 1.159586 9.251745 32 H 3.318627 4.916730 5.905587 10.905239 2.132783 33 H 3.019210 2.715382 4.195972 9.467234 2.150701 34 H 3.978925 3.295434 3.911177 11.036111 2.194125 35 H 2.728366 5.317766 7.084789 9.208597 2.809903 36 H 4.013542 5.452114 6.765643 10.960565 2.750909 37 H 3.219016 6.383900 7.831043 10.050919 3.485432 38 H 3.790818 2.022647 4.123557 9.719108 1.926988 39 H 5.191965 3.546485 4.890332 11.396067 2.708412 40 H 7.568956 5.763636 5.188136 15.011846 4.704351 41 H 7.498667 5.171949 5.591844 13.846731 4.699460 42 H 6.387777 3.221642 2.148695 13.043464 3.915939 43 H 3.348770 7.282124 8.627447 7.722168 5.747021 44 H 7.240206 2.096561 2.144317 12.328460 4.891199 45 H 4.095044 8.302621 9.955763 5.620064 7.044255 46 H 2.439312 6.070854 8.223625 5.636788 4.841481 47 H 5.828650 9.780412 11.619118 3.483948 8.844192 48 H 4.828814 7.990528 10.193022 3.483508 7.232095 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524377 0.000000 14 C 1.526015 3.890906 3.053859 0.000000 15 C 1.500173 2.876684 3.848340 2.482303 0.000000 16 C 3.166206 3.065173 1.390071 3.838175 4.484125 17 C 3.538685 3.648946 1.392209 3.573295 4.871563 18 C 3.660040 4.401551 5.861308 4.259332 2.213818 19 C 4.436955 4.368955 2.443202 4.849383 5.816469 20 C 4.712740 4.803813 2.431764 4.633089 6.126480 21 C 4.793298 2.523225 3.432243 5.994411 5.377199 22 C 3.901908 4.474047 6.137319 4.769767 2.429245 23 C 5.049990 5.066192 2.783843 5.155500 6.497266 24 C 4.920035 5.545544 6.994407 5.290140 3.574140 25 C 5.581892 3.464105 3.998207 6.491666 6.157276 26 C 6.148229 6.642089 8.275882 6.582608 4.716053 27 C 5.194220 5.858439 7.019225 5.293068 4.109439 28 C 7.334993 7.787934 9.378137 7.641118 5.960171 29 C 6.552635 7.128976 8.285248 6.557576 5.491146 30 C 7.512740 8.005069 9.386620 7.634141 6.288139 31 C 8.884453 9.334708 10.684538 8.932016 7.696549 32 H 1.090399 2.801873 2.632339 2.152491 2.108865 33 H 2.847039 1.088493 3.444000 4.169694 2.625818 34 H 2.715830 1.085470 2.893232 4.193722 3.015688 35 H 2.153325 4.161711 3.516785 1.086999 2.720665 36 H 2.163783 4.222154 2.678449 1.088682 3.432408 37 H 2.157582 4.687470 3.994208 1.088447 2.727139 38 H 3.217930 2.428215 2.676501 3.756510 3.736833 39 H 3.718756 3.897127 2.125243 3.561664 4.885985 40 H 5.153792 5.039874 3.415774 5.639948 6.466158 41 H 5.587943 5.716718 3.414003 5.323913 6.974932 42 H 4.944820 2.859055 3.758594 6.230477 5.517242 43 H 4.933333 5.330102 7.130681 5.814606 3.485154 44 H 6.436051 4.443752 4.779772 7.212174 7.011275 45 H 6.334670 6.772668 8.533187 6.911530 4.843302 46 H 4.540588 5.304150 6.188350 4.506044 3.702657 47 H 8.272257 8.666195 10.353232 8.624327 6.853510 48 H 7.012700 7.594307 8.542611 6.864611 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619224 6.743744 0.000000 19 C 1.380356 2.780337 7.973498 0.000000 20 C 2.749484 1.388180 8.081503 2.420999 0.000000 21 C 3.411188 4.181944 6.837515 4.138586 4.803782 22 C 6.632010 7.218703 1.368586 7.986014 8.492540 23 C 2.357765 2.379759 8.595509 1.383266 1.382079 24 C 7.888516 7.715628 1.466493 9.231801 9.083901 25 C 4.525972 4.134920 7.348169 5.119660 4.765477 26 C 9.090201 9.062557 2.502832 10.451142 10.430094 27 C 8.093191 7.501542 2.474532 9.380404 8.865631 28 C 10.282700 10.052192 3.768504 11.633553 11.429613 29 C 9.409129 8.664364 3.750663 10.677800 10.015449 30 C 10.430356 9.878541 4.258801 11.741215 11.246259 31 C 11.773306 11.093278 5.685438 13.068114 12.448819 32 H 2.762544 3.831390 4.305309 3.980934 4.797681 33 H 4.117856 4.453411 3.632063 5.440120 5.703946 34 H 2.948166 4.200638 4.652285 4.234414 5.202567 35 H 4.557062 3.782172 4.045579 5.572153 4.940082 36 H 3.380190 2.937138 5.318556 4.155136 3.786873 37 H 4.559438 4.569078 4.300670 5.512985 5.517437 38 H 3.949052 2.841758 4.896186 4.994371 4.150333 39 H 3.343374 1.079620 6.517730 3.859915 2.142392 40 H 2.146494 3.859172 8.638282 1.078888 3.402966 41 H 3.828962 2.159402 8.837533 3.391557 1.079593 42 H 3.353955 4.695461 7.066828 4.018108 5.210561 43 H 7.544374 8.250332 2.210336 8.890073 9.512598 44 H 5.393449 4.647769 8.085999 5.858500 5.159870 45 H 9.205912 9.448169 2.733119 10.573908 10.793908 46 H 7.340240 6.554596 2.660498 8.578740 7.902901 47 H 11.206791 11.074426 4.640827 12.568422 12.452206 48 H 9.752117 8.752590 4.615231 10.962326 10.065354 21 22 23 24 25 21 C 0.000000 22 C 6.794868 0.000000 23 C 4.761380 8.801253 0.000000 24 C 7.897792 2.531738 9.738492 0.000000 25 C 2.087250 7.657513 5.201911 8.123972 0.000000 26 C 8.912087 3.017551 11.033370 1.399133 9.211149 27 C 8.144908 3.765026 9.693221 1.398743 8.035676 28 C 9.995984 4.397304 12.130005 2.417581 10.092713 29 C 9.316092 4.943855 10.919515 2.418359 9.028119 30 C 10.183329 5.202022 12.082844 2.792499 10.012946 31 C 11.438835 6.605202 13.347847 4.219156 11.126601 32 H 4.767291 4.221142 4.829883 5.677534 5.908267 33 H 3.238140 3.781269 6.088226 4.663642 3.880104 34 H 2.642263 4.407063 5.187300 5.938935 4.126775 35 H 6.316343 4.846948 5.700828 4.826862 6.494385 36 H 5.972312 5.788622 4.296128 6.344570 6.424867 37 H 6.863761 4.692656 5.909348 5.329401 7.510091 38 H 3.744348 5.590704 5.039710 5.600787 3.221232 39 H 4.667670 7.183076 3.362910 7.319397 4.212392 40 H 4.590467 8.503296 2.156441 9.960138 5.817981 41 H 5.634707 9.354093 2.137071 9.741048 5.273020 42 H 1.077113 6.822958 4.896150 8.239852 3.143659 43 H 7.510852 1.076284 9.768633 2.937797 8.441404 44 H 3.128142 8.504641 5.726866 8.733923 1.077067 45 H 8.999114 2.718875 11.276382 2.156665 9.516300 46 H 7.570044 4.027602 8.793635 2.139527 7.359057 47 H 10.826065 5.055030 13.115513 3.397024 10.980462 48 H 9.691031 5.882259 11.071089 3.398115 9.191012 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798885 6.118554 8.060095 7.492982 8.367609 33 H 5.703082 5.019642 6.813440 6.250802 7.054067 34 H 6.926615 6.458961 8.164671 7.770973 8.541824 35 H 6.179477 4.575992 7.105029 5.757852 6.928347 36 H 7.654741 6.269163 8.695734 7.498849 8.631308 37 H 6.517817 5.458010 7.591095 6.698794 7.673505 38 H 6.893553 5.307912 7.760144 6.386426 7.542561 39 H 8.694929 6.927775 9.576779 7.998591 9.270925 40 H 11.122745 10.214135 12.353524 11.538818 12.548581 41 H 11.112798 9.389692 12.037526 10.459802 11.744332 42 H 9.189231 8.640796 10.351941 9.867020 10.664820 43 H 2.907820 4.307815 4.240813 5.305469 5.281129 44 H 9.823884 8.506288 10.604159 9.391159 10.408825 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764337 0.000000 33 H 8.372445 3.318440 0.000000 34 H 9.911903 2.561009 1.772582 0.000000 35 H 8.163794 3.051389 4.247000 4.686945 0.000000 36 H 9.900541 2.502252 4.720192 4.512594 1.770709 37 H 8.970796 2.478027 4.895071 4.821554 1.768281 38 H 8.715599 4.021782 2.545517 3.482428 3.454951 39 H 10.417543 4.279230 4.488031 4.651778 3.449027 40 H 13.901911 4.516216 6.118421 4.701562 6.455047 41 H 12.882411 5.766761 6.551512 6.203968 5.486510 42 H 11.966265 4.685976 3.630053 2.540459 6.708425 43 H 6.613989 5.154436 4.596481 5.166918 5.905080 44 H 11.435292 6.842525 4.767326 5.174757 7.103099 45 H 4.570224 6.834376 5.857769 6.893481 6.666063 46 H 4.584428 5.546680 4.583454 6.002992 3.685505 47 H 2.667837 8.937477 7.673750 8.976918 8.132715 48 H 2.667356 8.015638 6.771237 8.334122 5.953139 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935836 4.793017 0.000000 39 H 3.063037 4.609928 2.380269 0.000000 40 H 4.976316 6.180857 5.966173 4.938723 0.000000 41 H 4.437161 6.202121 4.704958 2.493162 4.286208 42 H 6.206764 6.988920 4.556941 5.337446 4.234649 43 H 6.830255 5.665623 6.565813 8.234520 9.341569 44 H 7.102231 8.264602 3.738046 4.568003 6.585569 45 H 7.990444 6.770993 7.381311 9.192135 11.158484 46 H 5.410905 4.801469 4.454213 5.926743 9.462289 47 H 9.691112 8.522439 8.767290 10.625002 13.251766 48 H 7.718595 7.074462 6.512894 7.983319 11.879008 41 42 43 44 45 41 H 0.000000 42 H 6.127728 0.000000 43 H 10.392973 7.469453 0.000000 44 H 5.467076 4.156406 9.292224 0.000000 45 H 11.550015 9.157052 2.243614 10.206100 0.000000 46 H 8.379807 8.125006 4.776834 7.802329 4.282164 47 H 13.082067 11.137217 4.688181 11.499462 2.448148 48 H 10.403692 10.326859 6.323736 9.446198 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901108 0.0620179 0.0603136 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3302646954 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2904492133 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.chk" B after Tr= 0.000001 -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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1090. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2438 872. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1090. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 808 239. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000575 -0.000002986 -0.000002073 2 9 0.000000291 -0.000003283 -0.000000824 3 9 0.000000188 0.000000055 -0.000000487 4 8 -0.000000241 0.000001428 0.000000656 5 7 -0.000000118 -0.000001571 0.000002929 6 7 0.000000437 0.000000321 -0.000001488 7 7 -0.000001002 -0.000000446 0.000003993 8 7 -0.000000515 -0.000001590 0.000005313 9 7 -0.000000435 0.000004861 0.000000338 10 6 0.000000041 -0.000000317 0.000000085 11 6 0.000000330 -0.000000513 -0.000001855 12 6 -0.000000165 -0.000001544 0.000001493 13 6 0.000000018 -0.000000176 -0.000000196 14 6 0.000000602 0.000000927 -0.000003147 15 6 0.000000440 -0.000001390 -0.000001599 16 6 0.000000048 -0.000001775 -0.000000460 17 6 -0.000000082 0.000001412 0.000000171 18 6 0.000000134 -0.000000566 -0.000001224 19 6 0.000000411 -0.000001636 -0.000000652 20 6 -0.000000177 0.000001497 0.000000041 21 6 -0.000000848 -0.000003434 0.000003404 22 6 0.000000660 -0.000002785 -0.000001653 23 6 0.000000007 -0.000000011 -0.000000490 24 6 0.000000242 0.000000511 -0.000000938 25 6 -0.000001367 -0.000000688 0.000005005 26 6 0.000000315 -0.000000244 -0.000001026 27 6 -0.000000061 0.000002329 -0.000000699 28 6 0.000000060 0.000000865 -0.000000600 29 6 -0.000000196 0.000003412 -0.000000227 30 6 -0.000000127 0.000002774 -0.000000292 31 6 -0.000000213 0.000003710 0.000000163 32 1 0.000000658 -0.000001800 -0.000002381 33 1 -0.000000261 -0.000001638 0.000001668 34 1 0.000000086 -0.000003219 0.000000716 35 1 0.000000421 0.000002219 -0.000002600 36 1 0.000000601 0.000001352 -0.000003166 37 1 0.000000893 0.000000747 -0.000004411 38 1 -0.000000470 0.000001424 0.000001891 39 1 -0.000000261 0.000002597 0.000000466 40 1 0.000000398 -0.000002872 -0.000001033 41 1 -0.000000241 0.000002785 0.000000219 42 1 -0.000000412 -0.000004210 0.000003118 43 1 0.000000581 -0.000003434 -0.000001754 44 1 -0.000001327 0.000000487 0.000006175 45 1 0.000000378 -0.000001633 -0.000001349 46 1 -0.000000079 0.000002852 -0.000000545 47 1 0.000000120 0.000000331 -0.000000729 48 1 -0.000000342 0.000004865 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006175 RMS 0.000001821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000350 RMS 0.000000078 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 34 DE= -1.27D-11 DEPred=-1.10D-11 R= 1.16D+00 Trust test= 1.16D+00 RLast= 8.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00080 0.00248 0.00325 0.00396 0.00635 Eigenvalues --- 0.00780 0.00987 0.01249 0.01396 0.01603 Eigenvalues --- 0.01713 0.01865 0.01914 0.02113 0.02120 Eigenvalues --- 0.02180 0.02183 0.02194 0.02222 0.02229 Eigenvalues --- 0.02234 0.02240 0.02256 0.02263 0.02284 Eigenvalues --- 0.02292 0.02316 0.02319 0.02332 0.02454 Eigenvalues --- 0.02491 0.02535 0.02691 0.03308 0.03922 Eigenvalues --- 0.04909 0.04952 0.05184 0.05280 0.05556 Eigenvalues --- 0.05668 0.05746 0.06026 0.06309 0.06635 Eigenvalues --- 0.07643 0.08240 0.08488 0.09338 0.12766 Eigenvalues --- 0.14800 0.15470 0.15595 0.15981 0.15990 Eigenvalues --- 0.16000 0.16001 0.16002 0.16008 0.16013 Eigenvalues --- 0.16032 0.16062 0.16066 0.16482 0.17085 Eigenvalues --- 0.17940 0.19239 0.20463 0.21944 0.22184 Eigenvalues --- 0.22461 0.22810 0.23123 0.23860 0.23946 Eigenvalues --- 0.24190 0.24464 0.24675 0.24967 0.25093 Eigenvalues --- 0.25170 0.25782 0.25871 0.27141 0.27768 Eigenvalues --- 0.28232 0.29488 0.29928 0.30122 0.31822 Eigenvalues --- 0.32236 0.33100 0.33705 0.34639 0.34934 Eigenvalues --- 0.34984 0.35046 0.35223 0.35416 0.35879 Eigenvalues --- 0.35934 0.35949 0.35982 0.36024 0.36072 Eigenvalues --- 0.36161 0.36297 0.36436 0.36521 0.36736 Eigenvalues --- 0.37617 0.41635 0.42054 0.42238 0.42958 Eigenvalues --- 0.43531 0.44920 0.45468 0.46277 0.46778 Eigenvalues --- 0.47046 0.47384 0.47990 0.48176 0.48299 Eigenvalues --- 0.48552 0.49691 0.50039 0.51357 0.52484 Eigenvalues --- 0.53525 0.53831 0.55854 0.57231 0.61368 Eigenvalues --- 0.65375 0.66623 1.28715 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.38470526D-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= 7.96906533D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004249 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 -0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55155 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 -0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 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0.00000 0.00000 0.00000 0.00000 0.00222 D104 -3.13416 -0.00000 0.00000 0.00000 0.00000 -3.13416 D105 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D106 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D107 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D108 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D109 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 D110 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D111 3.13478 0.00000 0.00000 0.00000 0.00000 3.13478 D112 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D113 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D114 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D115 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D120 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D121 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.916927D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563789 2.599347 2 9 0 -3.557639 -0.956606 1.729437 3 9 0 -6.923136 -0.957268 -1.513388 4 8 0 -0.782904 0.324078 -1.209770 5 7 0 -2.191434 1.985874 0.816335 6 7 0 1.565464 -1.040965 0.233168 7 7 0 -1.983722 2.729464 -0.291375 8 7 0 -3.807485 3.454278 0.812058 9 7 0 8.668226 0.759186 -1.745496 10 6 0 -1.504157 -0.181159 -0.113054 11 6 0 -0.862873 -1.542502 0.272655 12 6 0 -1.381590 0.814053 1.060315 13 6 0 -2.968662 -0.393865 -0.487142 14 6 0 -0.774673 -2.470220 -0.935767 15 6 0 0.493706 -1.360433 0.886708 16 6 0 -3.929640 -0.773773 0.442636 17 6 0 -3.407238 -0.212316 -1.795935 18 6 0 2.658685 -0.932249 1.061397 19 6 0 -5.260514 -0.969842 0.133260 20 6 0 -4.733917 -0.398506 -2.159666 21 6 0 -3.287249 2.421196 1.450460 22 6 0 2.399401 -1.179330 2.382288 23 6 0 -5.637030 -0.774491 -1.183364 24 6 0 3.956218 -0.572929 0.480105 25 6 0 -2.977910 3.597055 -0.246089 26 6 0 5.120887 -0.526513 1.254033 27 6 0 4.038272 -0.268048 -0.882538 28 6 0 6.333158 -0.183578 0.688089 29 6 0 5.245826 0.075500 -1.460232 30 6 0 6.401971 0.119893 -0.675895 31 6 0 7.652157 0.472742 -1.265713 32 1 0 -1.515931 -1.984391 1.025795 33 1 0 -0.339396 1.116152 1.146243 34 1 0 -1.705971 0.376731 1.999343 35 1 0 -0.102079 -2.047199 -1.677546 36 1 0 -1.756510 -2.606819 -1.385839 37 1 0 -0.393726 -3.443813 -0.632926 38 1 0 -1.027707 1.259990 -1.300222 39 1 0 -2.679613 0.076282 -2.539474 40 1 0 -5.971673 -1.260250 0.890831 41 1 0 -5.066806 -0.256796 -3.176831 42 1 0 -3.654522 1.967372 2.355627 43 1 0 3.074139 -1.158237 3.220543 44 1 0 -3.100045 4.356489 -1.000023 45 1 0 5.085383 -0.764369 2.307546 46 1 0 3.139030 -0.303950 -1.478831 47 1 0 7.227473 -0.151372 1.293092 48 1 0 5.300229 0.310057 -2.513414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433558 0.000000 3 F 8.724414 4.673594 0.000000 4 O 4.518231 4.240076 6.279847 0.000000 5 N 4.941091 3.370231 6.039760 2.974999 0.000000 6 N 2.557699 5.337801 8.666821 3.075751 4.859641 7 N 5.851994 4.488653 6.283560 2.841002 1.350219 8 N 7.008559 4.512195 5.880197 4.799378 2.183541 9 N 9.328326 12.825400 15.687277 9.476296 11.224970 10 C 3.786432 2.865812 5.650541 1.406505 2.456042 11 C 2.829498 3.118854 6.345016 2.384973 3.809212 12 C 3.543189 2.884119 6.361623 2.398288 1.445177 13 C 4.970135 2.361524 4.124132 2.411467 2.822462 14 C 3.954052 4.139956 6.358165 2.807712 4.993380 15 C 1.743189 4.157724 7.805931 2.977000 4.291002 16 C 5.210344 1.351913 3.580603 3.719902 3.282783 17 C 6.197075 3.606222 3.605042 2.741977 3.624110 18 C 2.533413 6.252164 9.921766 4.310579 5.665611 19 C 6.521205 2.334039 2.340068 4.850459 4.315334 20 C 7.351730 4.101246 2.350015 4.127339 4.583237 21 C 5.785866 3.400071 5.780838 4.212657 1.338818 22 C 1.710243 5.996845 10.106201 5.028934 5.791933 23 C 7.462530 3.583495 1.340296 4.976955 4.846704 24 C 3.971303 7.626669 11.067162 5.110731 6.667394 25 C 6.971852 4.997460 6.157330 4.056982 2.084033 26 C 4.692076 8.702172 12.365381 6.453571 7.744269 27 C 4.963275 8.061910 11.001157 4.868412 6.839267 28 C 6.063137 9.975462 13.460105 7.382271 8.797252 29 C 6.277400 9.420203 12.212824 6.039049 8.009065 30 C 6.748278 10.302345 13.394781 7.207576 8.919375 31 C 8.171020 11.690743 14.647369 8.436556 10.174516 32 H 2.788262 2.391658 6.061378 3.296074 4.032763 33 H 3.236376 3.872147 7.397184 2.524852 2.072510 34 H 3.184857 2.297675 6.429435 3.339645 2.055364 35 H 4.387101 4.973713 6.909538 2.511034 5.181749 36 H 4.820563 3.958815 5.425063 3.093391 5.111903 37 H 3.909428 4.666616 7.042110 3.831607 5.900306 38 H 5.131317 4.526885 6.302202 0.971618 2.522098 39 H 6.390608 4.478994 4.486488 2.329597 3.891826 40 H 6.939269 2.573523 2.603334 5.817727 4.983280 41 H 8.299053 5.180616 2.589144 4.749585 5.407652 42 H 5.648275 2.991846 5.848644 4.864017 2.123768 43 H 2.442404 6.800333 11.063272 6.058193 6.587253 44 H 7.925017 5.990686 6.566245 4.655478 3.121626 45 H 4.420937 8.664468 12.603225 6.927700 7.920834 46 H 4.892845 7.454148 10.083413 3.981003 6.238985 47 H 6.759889 10.823929 14.448721 8.405743 9.670105 48 H 7.098053 9.902931 12.329510 6.221269 8.367831 6 7 8 9 10 6 N 0.000000 7 N 5.204613 0.000000 8 N 7.029289 2.251451 0.000000 9 N 7.589788 10.929796 13.017218 0.000000 10 C 3.206510 2.955251 4.401994 10.345360 0.000000 11 C 2.479903 4.452429 5.824904 10.010622 1.553470 12 C 3.579161 2.420419 3.594077 10.434289 1.543458 13 C 4.636365 3.280795 4.147258 11.761384 1.526422 14 C 2.980842 5.377151 6.881316 10.012646 2.539450 15 C 1.295314 4.924712 6.456567 8.845567 2.526196 16 C 5.505582 4.074070 4.245917 12.878048 2.557920 17 C 5.434306 3.597801 4.517271 12.114586 2.540626 18 C 1.375832 6.065482 7.817617 6.845012 4.390071 19 C 6.827079 4.960096 4.705837 14.160828 3.846156 20 C 6.769091 4.564897 4.953117 13.458425 3.829779 21 C 6.084175 2.197318 1.321159 12.486385 3.520831 22 C 2.309396 6.452822 7.903251 7.752071 4.739287 23 C 7.345303 5.140039 5.021098 14.398211 4.310249 24 C 2.448620 6.839872 8.752352 5.378741 5.506451 25 C 6.510234 1.320293 1.352130 12.080322 4.057652 26 C 3.734683 7.966501 9.785595 4.820146 6.773433 27 C 2.820812 6.752700 8.847783 4.820413 5.596264 28 C 4.865488 8.866547 10.774136 3.501954 7.878156 29 C 4.202281 7.789487 9.926827 3.501660 6.887890 30 C 5.056263 8.790766 10.842745 2.586243 7.931852 31 C 6.448704 9.944460 12.022066 1.159586 9.251718 32 H 3.318630 4.916726 5.905592 10.905243 2.132782 33 H 3.019164 2.715387 4.195968 9.467145 2.150700 34 H 3.978884 3.295434 3.911177 11.036034 2.194126 35 H 2.728376 5.317759 7.084801 9.208619 2.809905 36 H 4.013551 5.452100 6.765660 10.960587 2.750908 37 H 3.219041 6.383893 7.831053 10.050970 3.485432 38 H 3.790807 2.022644 4.123565 9.719063 1.926988 39 H 5.191961 3.546490 4.890370 11.396061 2.708411 40 H 7.568953 5.763609 5.188130 15.011828 4.704352 41 H 7.498667 5.171945 5.591887 13.846734 4.699459 42 H 6.387736 3.221642 2.148695 13.043352 3.915947 43 H 3.348770 7.282152 8.627446 7.722167 5.747028 44 H 7.240182 2.096561 2.144317 12.328362 4.891198 45 H 4.095044 8.302620 9.955731 5.620065 7.044251 46 H 2.439312 6.070769 8.223535 5.636787 4.841447 47 H 5.828650 9.780381 11.619054 3.483949 8.844178 48 H 4.828814 7.990427 10.192906 3.483507 7.232059 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524379 0.000000 14 C 1.526015 3.890905 3.053867 0.000000 15 C 1.500173 2.876676 3.848339 2.482303 0.000000 16 C 3.166212 3.065171 1.390071 3.838195 4.484123 17 C 3.538679 3.648951 1.392209 3.573292 4.871562 18 C 3.660040 4.401522 5.861303 4.259339 2.213818 19 C 4.436960 4.368954 2.443201 4.849404 5.816468 20 C 4.712736 4.803818 2.431764 4.633091 6.126478 21 C 4.793300 2.523224 3.432254 5.994420 5.377189 22 C 3.901907 4.474045 6.137319 4.769762 2.429245 23 C 5.049990 5.066195 2.783843 5.155512 6.497265 24 C 4.920035 5.545499 6.994397 5.290155 3.574140 25 C 5.581892 3.464106 3.998203 6.491666 6.157275 26 C 6.148229 6.642052 8.275874 6.582617 4.716052 27 C 5.194221 5.858373 7.019209 5.293094 4.109438 28 C 7.334993 7.787886 9.378126 7.641133 5.960171 29 C 6.552636 7.128904 8.285230 6.557604 5.491145 30 C 7.512741 8.005006 9.386605 7.634163 6.288139 31 C 8.884454 9.334639 10.684520 8.932041 7.696549 32 H 1.090399 2.801879 2.632334 2.152491 2.108864 33 H 2.847038 1.088493 3.444000 4.169688 2.625813 34 H 2.715828 1.085470 2.893236 4.193723 3.015671 35 H 2.153325 4.161706 3.516799 1.086999 2.720663 36 H 2.163783 4.222156 2.678458 1.088682 3.432408 37 H 2.157582 4.687468 3.994212 1.088447 2.727141 38 H 3.217930 2.428215 2.676498 3.756504 3.736841 39 H 3.718746 3.897134 2.125242 3.561649 4.885983 40 H 5.153799 5.039873 3.415774 5.639973 6.466157 41 H 5.587936 5.716724 3.414003 5.323909 6.974930 42 H 4.944824 2.859055 3.758614 6.230491 5.517228 43 H 4.933332 5.330106 7.130683 5.814599 3.485154 44 H 6.436050 4.443752 4.779766 7.212173 7.011277 45 H 6.334669 6.772647 8.533183 6.911532 4.843302 46 H 4.540589 5.304074 6.188331 4.506076 3.702657 47 H 8.272257 8.666153 10.353222 8.624339 6.853510 48 H 7.012701 7.594225 8.542590 6.864645 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619215 6.743743 0.000000 19 C 1.380356 2.780337 7.973491 0.000000 20 C 2.749484 1.388180 8.081502 2.420999 0.000000 21 C 3.411188 4.181969 6.837478 4.138591 4.803809 22 C 6.632005 7.218706 1.368586 7.986007 8.492541 23 C 2.357765 2.379759 8.595505 1.383266 1.382079 24 C 7.888504 7.715626 1.466494 9.231792 9.083900 25 C 4.525955 4.134930 7.348150 5.119642 4.765485 26 C 9.090189 9.062557 2.502832 10.451132 10.430094 27 C 8.093174 7.501535 2.474532 9.380394 8.865628 28 C 10.282685 10.052190 3.768504 11.633541 11.429612 29 C 9.409110 8.664355 3.750663 10.677787 10.015446 30 C 10.430338 9.878534 4.258800 11.741202 11.246258 31 C 11.773286 11.093271 5.685438 13.068100 12.448817 32 H 2.762546 3.831377 4.305309 3.980933 4.797668 33 H 4.117855 4.453413 3.632029 5.440120 5.703949 34 H 2.948169 4.200645 4.652246 4.234419 5.202576 35 H 4.557084 3.782180 4.045583 5.572178 4.940096 36 H 3.380218 2.937129 5.318561 4.155165 3.786872 37 H 4.559455 4.569072 4.300686 5.513002 5.517434 38 H 3.949046 2.841757 4.896187 4.994365 4.150330 39 H 3.343374 1.079620 6.517732 3.859914 2.142392 40 H 2.146494 3.859172 8.638273 1.078888 3.402966 41 H 3.828962 2.159402 8.837534 3.391557 1.079593 42 H 3.353968 4.695493 7.066782 4.018128 5.210599 43 H 7.544368 8.250337 2.210335 8.890064 9.512600 44 H 5.393430 4.647776 8.085986 5.858478 5.159873 45 H 9.205902 9.448171 2.733119 10.573899 10.793910 46 H 7.340223 6.554585 2.660498 8.578729 7.902896 47 H 11.206776 11.074425 4.640827 12.568410 12.452207 48 H 9.752097 8.752578 4.615231 10.962313 10.065350 21 22 23 24 25 21 C 0.000000 22 C 6.794857 0.000000 23 C 4.761398 8.801249 0.000000 24 C 7.897733 2.531738 9.738488 0.000000 25 C 2.087250 7.657525 5.201905 8.123930 0.000000 26 C 8.912033 3.017551 11.033366 1.399133 9.211117 27 C 8.144826 3.765026 9.693216 1.398743 8.035601 28 C 9.995914 4.397303 12.130000 2.417581 10.092663 29 C 9.315997 4.943854 10.919509 2.418359 9.028029 30 C 10.183240 5.202022 12.082839 2.792499 10.012869 31 C 11.438736 6.605202 13.347840 4.219156 11.126512 32 H 4.767296 4.221140 4.829875 5.677536 5.908266 33 H 3.238136 3.781277 6.088228 4.663586 3.880106 34 H 2.642263 4.407046 5.187307 5.938882 4.126776 35 H 6.316351 4.846942 5.700849 4.826873 6.494387 36 H 5.972327 5.788618 4.296144 6.344582 6.424866 37 H 6.863768 4.692650 5.909356 5.329430 7.510091 38 H 3.744354 5.590727 5.039705 5.600773 3.221235 39 H 4.667700 7.183083 3.362910 7.319397 4.212414 40 H 4.590464 8.503286 2.156440 9.960127 5.817956 41 H 5.634739 9.354096 2.137071 9.741051 5.273035 42 H 1.077113 6.822934 4.896183 8.239785 3.143660 43 H 7.510845 1.076284 9.768629 2.937796 8.441423 44 H 3.128142 8.504659 5.726854 8.733886 1.077067 45 H 8.999078 2.718875 11.276378 2.156665 9.516289 46 H 7.569957 4.027602 8.793630 2.139527 7.358970 47 H 10.825999 5.055030 13.115508 3.397024 10.980420 48 H 9.690923 5.882259 11.071084 3.398115 9.190902 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798886 6.118557 8.060097 7.492986 8.367612 33 H 5.703040 5.019556 6.813383 6.250710 7.053989 34 H 6.926566 6.458893 8.164614 7.770900 8.541755 35 H 6.179483 4.576016 7.105039 5.757879 6.928366 36 H 7.654749 6.269184 8.695747 7.498873 8.631327 37 H 6.517838 5.458058 7.591125 6.698847 7.673549 38 H 6.893549 5.307872 7.760129 6.386379 7.542528 39 H 8.694932 6.927768 9.576781 7.998584 9.270922 40 H 11.122732 10.214123 12.353510 11.538805 12.548566 41 H 11.112802 9.389694 12.037530 10.459804 11.744336 42 H 9.189166 8.640711 10.351861 9.866922 10.664725 43 H 2.907820 4.307814 4.240812 5.305468 5.281128 44 H 9.823858 8.506216 10.604115 9.391071 10.408752 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372361 3.318449 0.000000 34 H 9.911829 2.561017 1.772582 0.000000 35 H 8.163815 3.051389 4.246986 4.686941 0.000000 36 H 9.900563 2.502254 4.720187 4.512602 1.770709 37 H 8.970845 2.478026 4.895066 4.821553 1.768282 38 H 8.715560 4.021782 2.545516 3.482430 3.454947 39 H 10.417538 4.279214 4.488035 4.651785 3.449025 40 H 13.901895 4.516219 6.118420 4.701566 6.455075 41 H 12.882414 5.766746 6.551515 6.203978 5.486520 42 H 11.966161 4.685985 3.630047 2.540458 6.708436 43 H 6.613988 5.154434 4.596497 5.166905 5.905073 44 H 11.435205 6.842522 4.767329 5.174757 7.103101 45 H 4.570224 6.834376 5.857749 6.893446 6.666062 46 H 4.584428 5.546683 4.583356 6.002920 3.685538 47 H 2.667837 8.937478 7.673702 8.976865 8.132723 48 H 2.667356 8.015642 6.771134 8.334042 5.953172 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935823 4.793014 0.000000 39 H 3.063010 4.609910 2.380274 0.000000 40 H 4.976352 6.180880 5.966165 4.938723 0.000000 41 H 4.437152 6.202112 4.704957 2.493162 4.286208 42 H 6.206790 6.988931 4.556948 5.337479 4.234662 43 H 6.830250 5.665613 6.565842 8.234530 9.341556 44 H 7.102225 8.264601 3.738048 4.568024 6.585540 45 H 7.990446 6.771000 7.381321 9.192141 11.158471 46 H 5.410931 4.801527 4.454157 5.926732 9.462279 47 H 9.691122 8.522464 8.767281 10.625005 13.251751 48 H 7.718624 7.074525 6.512832 7.983308 11.878995 41 42 43 44 45 41 H 0.000000 42 H 6.127770 0.000000 43 H 10.392976 7.469430 0.000000 44 H 5.467087 4.156406 9.292250 0.000000 45 H 11.550020 9.157001 2.243613 10.206098 0.000000 46 H 8.379807 8.124920 4.776832 7.802244 4.282163 47 H 13.082072 11.137139 4.688180 11.499427 2.448148 48 H 10.403694 10.326752 6.323735 9.446087 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901099 0.0620183 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3315367674 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2917212869 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.chk" B after Tr= -0.000001 0.000003 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2810. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1295 811. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2810. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 1457 486. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000695 -0.000003535 -0.000002088 2 9 0.000000481 -0.000003338 -0.000000864 3 9 0.000000066 0.000000047 -0.000000546 4 8 -0.000000121 0.000001310 0.000000531 5 7 -0.000000934 -0.000001826 0.000002841 6 7 0.000000304 -0.000000025 -0.000001364 7 7 -0.000000753 -0.000000081 0.000003978 8 7 -0.000001423 -0.000002732 0.000004724 9 7 -0.000000420 0.000004703 0.000000412 10 6 0.000000039 -0.000000296 0.000000023 11 6 0.000000419 -0.000000560 -0.000001874 12 6 -0.000000202 -0.000001883 0.000001308 13 6 -0.000000012 -0.000000238 -0.000000152 14 6 0.000000594 0.000001000 -0.000003103 15 6 0.000000387 -0.000000725 -0.000001681 16 6 0.000000301 -0.000001698 -0.000000571 17 6 -0.000000097 0.000001417 0.000000183 18 6 0.000000364 -0.000000808 -0.000001364 19 6 0.000000228 -0.000001685 -0.000000706 20 6 -0.000000105 0.000001517 0.000000005 21 6 -0.000000061 -0.000002463 0.000004035 22 6 0.000000435 -0.000002234 -0.000001567 23 6 0.000000119 -0.000000038 -0.000000375 24 6 0.000000204 0.000000440 -0.000001002 25 6 -0.000000720 -0.000000248 0.000005427 26 6 0.000000253 -0.000000195 -0.000001034 27 6 -0.000000020 0.000002335 -0.000000633 28 6 0.000000041 0.000000861 -0.000000653 29 6 -0.000000176 0.000003418 -0.000000183 30 6 -0.000000120 0.000002681 -0.000000308 31 6 -0.000000266 0.000003950 0.000000016 32 1 0.000000590 -0.000001817 -0.000002341 33 1 -0.000000224 -0.000001635 0.000001673 34 1 -0.000000007 -0.000003113 0.000000750 35 1 0.000000383 0.000002192 -0.000002566 36 1 0.000000595 0.000001336 -0.000003185 37 1 0.000000886 0.000000713 -0.000004429 38 1 -0.000000576 0.000001450 0.000001912 39 1 -0.000000277 0.000002634 0.000000491 40 1 0.000000417 -0.000002892 -0.000001011 41 1 -0.000000250 0.000002795 0.000000230 42 1 -0.000000390 -0.000004125 0.000003040 43 1 0.000000590 -0.000003388 -0.000001671 44 1 -0.000001376 0.000000433 0.000006187 45 1 0.000000399 -0.000001644 -0.000001312 46 1 -0.000000064 0.000002842 -0.000000546 47 1 0.000000141 0.000000320 -0.000000697 48 1 -0.000000335 0.000004830 0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006187 RMS 0.000001821 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 0.000000071 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= 6.37D-12 DEPred=-2.92D-11 R=-2.18D-01 Trust test=-2.18D-01 RLast= 9.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00081 0.00202 0.00278 0.00406 0.00635 Eigenvalues --- 0.00794 0.00992 0.01295 0.01395 0.01602 Eigenvalues --- 0.01729 0.01863 0.01919 0.02112 0.02121 Eigenvalues --- 0.02180 0.02184 0.02194 0.02219 0.02229 Eigenvalues --- 0.02233 0.02241 0.02256 0.02263 0.02284 Eigenvalues --- 0.02295 0.02316 0.02319 0.02332 0.02453 Eigenvalues --- 0.02486 0.02538 0.02848 0.03322 0.03973 Eigenvalues --- 0.04924 0.05024 0.05187 0.05268 0.05565 Eigenvalues --- 0.05670 0.05749 0.06032 0.06345 0.06673 Eigenvalues --- 0.07677 0.08221 0.08517 0.09334 0.12779 Eigenvalues --- 0.14918 0.15523 0.15592 0.15981 0.15993 Eigenvalues --- 0.16000 0.16001 0.16002 0.16008 0.16014 Eigenvalues --- 0.16032 0.16058 0.16069 0.16575 0.17105 Eigenvalues --- 0.17977 0.19241 0.20544 0.21936 0.22230 Eigenvalues --- 0.22543 0.22841 0.23172 0.23928 0.24016 Eigenvalues --- 0.24282 0.24448 0.24672 0.24969 0.25090 Eigenvalues --- 0.25181 0.25791 0.25912 0.27218 0.27804 Eigenvalues --- 0.28339 0.29494 0.30054 0.30242 0.31836 Eigenvalues --- 0.32348 0.33102 0.33745 0.34640 0.34937 Eigenvalues --- 0.34984 0.35053 0.35242 0.35428 0.35894 Eigenvalues --- 0.35934 0.35953 0.35984 0.36024 0.36074 Eigenvalues --- 0.36162 0.36318 0.36428 0.36520 0.36766 Eigenvalues --- 0.37543 0.41652 0.42055 0.42263 0.42953 Eigenvalues --- 0.43534 0.45010 0.45517 0.46289 0.46826 Eigenvalues --- 0.47041 0.47396 0.48000 0.48164 0.48319 Eigenvalues --- 0.48588 0.49720 0.50089 0.51412 0.52506 Eigenvalues --- 0.53539 0.53844 0.55887 0.57236 0.61474 Eigenvalues --- 0.65410 0.66488 1.28753 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.21547279D-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: 0.56527 0.43473 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29415 -0.00000 0.00000 -0.00000 0.00000 3.29415 R2 3.23189 0.00000 -0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 0.00000 0.00000 -0.00000 0.00000 2.53279 R5 2.65791 0.00000 -0.00000 0.00000 0.00000 2.65791 R6 1.83609 0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55154 0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 0.00000 0.00000 -0.00000 0.00000 2.73099 R9 2.53000 -0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 -0.00000 0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 0.00000 2.59995 R12 2.49499 -0.00000 -0.00000 0.00000 -0.00000 2.49499 R13 2.49663 -0.00000 -0.00000 0.00000 -0.00000 2.49663 R14 2.55516 0.00000 0.00000 -0.00000 0.00000 2.55516 R15 2.19130 -0.00000 -0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 -0.00000 0.00000 -0.00000 0.00000 2.93563 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 -0.00000 -0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 -0.00000 0.00000 0.00000 2.83492 R21 2.06056 0.00000 -0.00000 0.00000 0.00000 2.06056 R22 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 -0.00000 -0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 -0.00000 -0.00000 0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 -0.00000 -0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 -0.00000 -0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 0.00000 0.00000 -0.00000 0.00000 2.60849 R30 2.62328 0.00000 -0.00000 0.00000 0.00000 2.62328 R31 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 0.00000 -0.00000 0.00000 0.00000 2.77127 R34 2.61399 0.00000 -0.00000 0.00000 0.00000 2.61399 R35 2.03880 0.00000 -0.00000 0.00000 0.00000 2.03880 R36 2.61175 0.00000 0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 0.00000 -0.00000 0.00000 0.00000 2.04014 R38 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 0.00000 -0.00000 0.00000 0.00000 2.64324 R42 2.03536 0.00000 -0.00000 0.00000 0.00000 2.03536 R43 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 -0.00000 -0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 -0.00000 -0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 0.00000 -0.00000 0.00000 0.00000 2.64378 R48 2.04131 0.00000 0.00000 -0.00000 0.00000 2.04131 R49 2.64145 -0.00000 -0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R51 2.69599 0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 0.00000 -0.00000 0.00000 0.00000 1.56033 A2 1.86440 -0.00000 0.00000 -0.00000 -0.00000 1.86440 A3 2.09306 0.00000 -0.00000 0.00000 0.00000 2.09306 A4 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A5 2.26836 -0.00000 -0.00000 -0.00000 -0.00000 2.26836 A6 1.95327 0.00000 0.00000 -0.00000 0.00000 1.95327 A7 1.79047 -0.00000 -0.00000 0.00000 -0.00000 1.79047 A8 1.79172 -0.00000 -0.00000 0.00000 -0.00000 1.79172 A9 1.87204 0.00000 -0.00000 -0.00000 -0.00000 1.87203 A10 1.89699 0.00000 0.00000 0.00000 0.00000 1.89699 A11 1.92939 -0.00000 0.00000 0.00000 0.00000 1.92939 A12 1.92145 -0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91219 -0.00000 0.00000 -0.00000 -0.00000 1.91219 A14 1.93088 0.00000 -0.00000 0.00000 -0.00000 1.93088 A15 1.93906 0.00000 -0.00000 0.00000 -0.00000 1.93906 A16 1.94826 -0.00000 -0.00000 0.00000 -0.00000 1.94826 A17 1.85396 -0.00000 0.00000 -0.00000 0.00000 1.85396 A18 1.92373 -0.00000 0.00000 0.00000 0.00000 1.92373 A19 1.91261 -0.00000 -0.00000 -0.00000 -0.00000 1.91261 A20 1.88394 0.00000 0.00000 -0.00000 0.00000 1.88394 A21 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A22 1.90162 -0.00000 -0.00000 0.00000 -0.00000 1.90162 A23 1.88101 -0.00000 -0.00000 -0.00000 -0.00000 1.88101 A24 1.89125 -0.00000 0.00000 0.00000 0.00000 1.89125 A25 1.95427 -0.00000 -0.00000 -0.00000 -0.00000 1.95427 A26 1.90673 0.00000 0.00000 -0.00000 -0.00000 1.90673 A27 2.13819 -0.00000 -0.00000 -0.00000 -0.00000 2.13819 A28 2.11118 0.00000 0.00000 0.00000 0.00000 2.11118 A29 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 A30 1.91725 -0.00000 0.00000 -0.00000 0.00000 1.91725 A31 1.93000 0.00000 0.00000 -0.00000 -0.00000 1.93000 A32 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A33 1.90154 -0.00000 0.00000 -0.00000 -0.00000 1.90154 A34 1.89801 -0.00000 -0.00000 0.00000 -0.00000 1.89801 A35 1.89487 -0.00000 -0.00000 0.00000 -0.00000 1.89487 A36 1.98688 -0.00000 -0.00000 0.00000 -0.00000 1.98688 A37 2.11701 0.00000 0.00000 -0.00000 0.00000 2.11701 A38 2.17928 -0.00000 -0.00000 0.00000 0.00000 2.17928 A39 2.07532 -0.00000 0.00000 -0.00000 0.00000 2.07532 A40 2.04815 0.00000 -0.00000 0.00000 0.00000 2.04815 A41 2.15969 0.00000 0.00000 -0.00000 -0.00000 2.15969 A42 2.12927 -0.00000 -0.00000 0.00000 -0.00000 2.12927 A43 2.06007 0.00000 0.00000 -0.00000 0.00000 2.06007 A44 2.09382 0.00000 0.00000 -0.00000 0.00000 2.09382 A45 2.00006 -0.00000 -0.00000 0.00000 -0.00000 2.00006 A46 2.07577 -0.00000 0.00000 0.00000 0.00000 2.07577 A47 2.20735 0.00000 0.00000 -0.00000 0.00000 2.20735 A48 2.04396 -0.00000 -0.00000 0.00000 -0.00000 2.04396 A49 2.11342 0.00000 -0.00000 0.00000 -0.00000 2.11342 A50 2.12580 0.00000 0.00000 -0.00000 0.00000 2.12580 A51 2.06677 -0.00000 0.00000 -0.00000 -0.00000 2.06677 A52 2.12228 0.00000 0.00000 0.00000 0.00000 2.12228 A53 2.09413 -0.00000 -0.00000 0.00000 -0.00000 2.09413 A54 1.92590 0.00000 0.00000 -0.00000 0.00000 1.92590 A55 2.14138 0.00000 0.00000 0.00000 0.00000 2.14138 A56 2.21589 -0.00000 -0.00000 -0.00000 -0.00000 2.21589 A57 1.92422 -0.00000 0.00000 -0.00000 0.00000 1.92422 A58 2.10740 0.00000 -0.00000 0.00000 -0.00000 2.10740 A59 2.25156 0.00000 0.00000 -0.00000 0.00000 2.25156 A60 2.06724 0.00000 0.00000 -0.00000 0.00000 2.06724 A61 2.08310 -0.00000 -0.00000 0.00000 -0.00000 2.08310 A62 2.13285 -0.00000 0.00000 -0.00000 0.00000 2.13285 A63 2.12396 0.00000 0.00000 -0.00000 0.00000 2.12396 A64 2.08456 -0.00000 0.00000 0.00000 0.00000 2.08457 A65 2.07466 -0.00000 -0.00000 -0.00000 -0.00000 2.07466 A66 2.00363 0.00000 0.00000 -0.00000 0.00000 2.00363 A67 2.12317 0.00000 0.00000 -0.00000 -0.00000 2.12317 A68 2.15637 -0.00000 -0.00000 0.00000 -0.00000 2.15637 A69 2.10857 -0.00000 0.00000 0.00000 0.00000 2.10857 A70 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A71 2.07486 0.00000 -0.00000 -0.00000 -0.00000 2.07486 A72 2.10908 0.00000 0.00000 -0.00000 0.00000 2.10908 A73 2.07370 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.793204D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747129 -1.563768 2.599348 2 9 0 -3.557640 -0.956625 1.729430 3 9 0 -6.923131 -0.957277 -1.513401 4 8 0 -0.782905 0.324093 -1.209761 5 7 0 -2.191448 1.985874 0.816347 6 7 0 1.565468 -1.040961 0.233166 7 7 0 -1.983732 2.729473 -0.291356 8 7 0 -3.807507 3.454269 0.812070 9 7 0 8.668239 0.759147 -1.745506 10 6 0 -1.504159 -0.181152 -0.113050 11 6 0 -0.862870 -1.542494 0.272654 12 6 0 -1.381601 0.814054 1.060325 13 6 0 -2.968662 -0.393863 -0.487144 14 6 0 -0.774668 -2.470208 -0.935771 15 6 0 0.493709 -1.360422 0.886708 16 6 0 -3.929640 -0.773784 0.442630 17 6 0 -3.407236 -0.212304 -1.795936 18 6 0 2.658688 -0.932240 1.061396 19 6 0 -5.260512 -0.969858 0.133249 20 6 0 -4.733913 -0.398498 -2.159670 21 6 0 -3.287268 2.421189 1.450471 22 6 0 2.399402 -1.179308 2.382288 23 6 0 -5.637026 -0.774496 -1.183373 24 6 0 3.956222 -0.572928 0.480102 25 6 0 -2.977924 3.597058 -0.246070 26 6 0 5.120888 -0.526492 1.254034 27 6 0 4.038283 -0.268077 -0.882547 28 6 0 6.333161 -0.183567 0.688089 29 6 0 5.245839 0.075462 -1.460244 30 6 0 6.401980 0.119874 -0.675902 31 6 0 7.652167 0.472712 -1.265722 32 1 0 -1.515926 -1.984388 1.025793 33 1 0 -0.339409 1.116157 1.146260 34 1 0 -1.705985 0.376726 1.999348 35 1 0 -0.102076 -2.047181 -1.677550 36 1 0 -1.756505 -2.606810 -1.385842 37 1 0 -0.393716 -3.443800 -0.632934 38 1 0 -1.027711 1.260005 -1.300210 39 1 0 -2.679611 0.076304 -2.539471 40 1 0 -5.971671 -1.260275 0.890817 41 1 0 -5.066801 -0.256781 -3.176835 42 1 0 -3.654543 1.967357 2.355632 43 1 0 3.074138 -1.158209 3.220544 44 1 0 -3.100059 4.356496 -1.000001 45 1 0 5.085380 -0.764323 2.307553 46 1 0 3.139044 -0.303995 -1.478844 47 1 0 7.227473 -0.151344 1.293095 48 1 0 5.300246 0.309995 -2.513430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433556 0.000000 3 F 8.724415 4.673594 0.000000 4 O 4.518223 4.240076 6.279848 0.000000 5 N 4.941081 3.370238 6.039759 2.975000 0.000000 6 N 2.557699 5.337804 8.666822 3.075754 4.859655 7 N 5.851981 4.488661 6.283564 2.841004 1.350219 8 N 7.008550 4.512203 5.880193 4.799377 2.183541 9 N 9.328327 12.825411 15.687281 9.476308 11.225005 10 C 3.786427 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118849 6.345016 2.384973 3.809213 12 C 3.543180 2.884121 6.361622 2.398289 1.445177 13 C 4.970132 2.361524 4.124132 2.411467 2.822463 14 C 3.954057 4.139947 6.358162 2.807714 4.993380 15 C 1.743190 4.157723 7.805931 2.976998 4.291004 16 C 5.210343 1.351913 3.580603 3.719902 3.282786 17 C 6.197074 3.606222 3.605042 2.741977 3.624107 18 C 2.533413 6.252167 9.921767 4.310578 5.665620 19 C 6.521205 2.334039 2.340068 4.850459 4.315336 20 C 7.351730 4.101246 2.350015 4.127340 4.583235 21 C 5.785858 3.400080 5.780836 4.212657 1.338818 22 C 1.710243 5.996846 10.106202 5.028927 5.791930 23 C 7.462531 3.583495 1.340296 4.976956 4.846704 24 C 3.971303 7.626675 11.067164 5.110735 6.667411 25 C 6.971840 4.997470 6.157333 4.056983 2.084033 26 C 4.692076 8.702176 12.365382 6.453569 7.744276 27 C 4.963276 8.061921 11.001162 4.868427 6.839304 28 C 6.063137 9.975468 13.460106 7.382272 8.797265 29 C 6.277400 9.420215 12.212829 6.039065 8.009105 30 C 6.748278 10.302354 13.394784 7.207585 8.919404 31 C 8.171021 11.690754 14.647373 8.436567 10.174548 32 H 2.788264 2.391651 6.061380 3.296074 4.032763 33 H 3.236360 3.872148 7.397184 2.524854 2.072510 34 H 3.184852 2.297675 6.429431 3.339645 2.055364 35 H 4.387105 4.973705 6.909532 2.511035 5.181750 36 H 4.820566 3.958802 5.425059 3.093396 5.111904 37 H 3.909436 4.666606 7.042108 3.831608 5.900306 38 H 5.131306 4.526887 6.302203 0.971618 2.522098 39 H 6.390606 4.478994 4.486488 2.329597 3.891822 40 H 6.939269 2.573523 2.603335 5.817727 4.983284 41 H 8.299053 5.180616 2.589144 4.749586 5.407648 42 H 5.648270 2.991855 5.848639 4.864017 2.123768 43 H 2.442404 6.800334 11.063273 6.058185 6.587247 44 H 7.925004 5.990695 6.566250 4.655478 3.121625 45 H 4.420937 8.664468 12.603224 6.927692 7.920827 46 H 4.892846 7.454162 10.083419 3.981028 6.239034 47 H 6.759889 10.823933 14.448721 8.405741 9.670112 48 H 7.098054 9.902945 12.329516 6.221292 8.367883 6 7 8 9 10 6 N 0.000000 7 N 5.204624 0.000000 8 N 7.029302 2.251452 0.000000 9 N 7.589789 10.929832 13.017262 0.000000 10 C 3.206516 2.955253 4.401993 10.345373 0.000000 11 C 2.479903 4.452430 5.824903 10.010623 1.553470 12 C 3.579174 2.420420 3.594076 10.434318 1.543458 13 C 4.636369 3.280799 4.147256 11.761393 1.526422 14 C 2.980838 5.377154 6.881314 10.012636 2.539450 15 C 1.295314 4.924712 6.456569 8.845567 2.526196 16 C 5.505585 4.074077 4.245920 12.878057 2.557919 17 C 5.434309 3.597802 4.517263 12.114593 2.540626 18 C 1.375832 6.065487 7.817628 6.845012 4.390074 19 C 6.827081 4.960103 4.705839 14.160836 3.846155 20 C 6.769093 4.564899 4.953109 13.458431 3.829779 21 C 6.084189 2.197318 1.321159 12.486424 3.520831 22 C 2.309396 6.452814 7.903249 7.752071 4.739284 23 C 7.345305 5.140044 5.021095 14.398217 4.310249 24 C 2.448620 6.839887 8.752372 5.378741 5.506458 25 C 6.510246 1.320293 1.352130 12.080363 4.057653 26 C 3.734684 7.966502 9.785603 4.820146 6.773435 27 C 2.820812 6.752738 8.847825 4.820413 5.596279 28 C 4.865488 8.866556 10.774153 3.501954 7.878160 29 C 4.202281 7.789529 9.926873 3.501660 6.887905 30 C 5.056263 8.790793 10.842780 2.586243 7.931863 31 C 6.448704 9.944492 12.022106 1.159586 9.251729 32 H 3.318629 4.916727 5.905591 10.905242 2.132782 33 H 3.019181 2.715387 4.195969 9.467179 2.150701 34 H 3.978899 3.295434 3.911176 11.036063 2.194125 35 H 2.728372 5.317761 7.084799 9.208611 2.809904 36 H 4.013548 5.452105 6.765657 10.960579 2.750908 37 H 3.219031 6.383895 7.831051 10.050950 3.485432 38 H 3.790813 2.022646 4.123564 9.719084 1.926988 39 H 5.191964 3.546487 4.890360 11.396068 2.708411 40 H 7.568954 5.763617 5.188134 15.011836 4.704352 41 H 7.498669 5.171945 5.591876 13.846738 4.699460 42 H 6.387750 3.221642 2.148695 13.043392 3.915947 43 H 3.348770 7.282140 8.627442 7.722168 5.747025 44 H 7.240192 2.096561 2.144317 12.328404 4.891199 45 H 4.095045 8.302607 9.955723 5.620064 7.044248 46 H 2.439311 6.070823 8.223588 5.636788 4.841468 47 H 5.828651 9.780383 11.619063 3.483949 8.844180 48 H 4.828814 7.990483 10.192967 3.483507 7.232079 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053865 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166209 3.065172 1.390071 3.838189 4.484123 17 C 3.538681 3.648949 1.392209 3.573294 4.871563 18 C 3.660040 4.401531 5.861305 4.259337 2.213818 19 C 4.436958 4.368954 2.443201 4.849397 5.816468 20 C 4.712738 4.803816 2.431764 4.633091 6.126479 21 C 4.793301 2.523224 3.432254 5.994420 5.377192 22 C 3.901907 4.474043 6.137318 4.769765 2.429245 23 C 5.049990 5.066193 2.783843 5.155509 6.497265 24 C 4.920035 5.545515 6.994402 5.290150 3.574140 25 C 5.581893 3.464106 3.998206 6.491667 6.157275 26 C 6.148230 6.642059 8.275875 6.582617 4.716053 27 C 5.194221 5.858404 7.019220 5.293081 4.109439 28 C 7.334994 7.787898 9.378129 7.641130 5.960171 29 C 6.552636 7.128937 8.285241 6.557591 5.491146 30 C 7.512741 8.005030 9.386612 7.634155 6.288139 31 C 8.884454 9.334666 10.684529 8.932032 7.696549 32 H 1.090399 2.801877 2.632335 2.152491 2.108864 33 H 2.847038 1.088493 3.444001 4.169690 2.625814 34 H 2.715828 1.085470 2.893234 4.193722 3.015677 35 H 2.153325 4.161708 3.516795 1.086999 2.720664 36 H 2.163783 4.222155 2.678455 1.088682 3.432408 37 H 2.157582 4.687469 3.994211 1.088447 2.727140 38 H 3.217930 2.428216 2.676499 3.756506 3.736839 39 H 3.718750 3.897132 2.125242 3.561655 4.885984 40 H 5.153796 5.039873 3.415774 5.639965 6.466157 41 H 5.587939 5.716722 3.414003 5.323912 6.974932 42 H 4.944825 2.859055 3.758612 6.230490 5.517232 43 H 4.933332 5.330102 7.130681 5.814602 3.485154 44 H 6.436050 4.443752 4.779769 7.212174 7.011276 45 H 6.334670 6.772643 8.533180 6.911538 4.843303 46 H 4.540588 5.304116 6.188346 4.506057 3.702657 47 H 8.272258 8.666160 10.353224 8.624339 6.853510 48 H 7.012701 7.594266 8.542605 6.864627 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619217 6.743744 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081503 2.420999 0.000000 21 C 3.411192 4.181965 6.837489 4.138594 4.803804 22 C 6.632005 7.218705 1.368586 7.986008 8.492540 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888509 7.715628 1.466494 9.231796 9.083902 25 C 4.525962 4.134928 7.348157 5.119650 4.765484 26 C 9.090191 9.062557 2.502832 10.451134 10.430094 27 C 8.093184 7.501543 2.474532 9.380401 8.865634 28 C 10.282688 10.052191 3.768504 11.633544 11.429613 29 C 9.409120 8.664364 3.750664 10.677795 10.015452 30 C 10.430345 9.878540 4.258801 11.741208 11.246261 31 C 11.773295 11.093277 5.685438 13.068107 12.448821 32 H 2.762545 3.831382 4.305309 3.980933 4.797672 33 H 4.117855 4.453413 3.632040 5.440120 5.703948 34 H 2.948166 4.200642 4.652259 4.234415 5.202572 35 H 4.557076 3.782179 4.045582 5.572170 4.940092 36 H 3.380209 2.937133 5.318560 4.155156 3.786874 37 H 4.559449 4.569075 4.300681 5.512996 5.517436 38 H 3.949047 2.841756 4.896188 4.994366 4.150330 39 H 3.343374 1.079620 6.517733 3.859914 2.142392 40 H 2.146494 3.859172 8.638275 1.078888 3.402966 41 H 3.828962 2.159402 8.837535 3.391557 1.079593 42 H 3.353970 4.695487 7.066796 4.018128 5.210592 43 H 7.544368 8.250335 2.210335 8.890065 9.512599 44 H 5.393437 4.647774 8.085991 5.858486 5.159872 45 H 9.205901 9.448168 2.733119 10.573898 10.793907 46 H 7.340235 6.554597 2.660498 8.578739 7.902905 47 H 11.206778 11.074424 4.640827 12.568412 12.452206 48 H 9.752110 8.752590 4.615231 10.962324 10.065359 21 22 23 24 25 21 C 0.000000 22 C 6.794856 0.000000 23 C 4.761397 8.801249 0.000000 24 C 7.897753 2.531738 9.738490 0.000000 25 C 2.087250 7.657518 5.201908 8.123946 0.000000 26 C 8.912042 3.017551 11.033366 1.399133 9.211120 27 C 8.144864 3.765027 9.693222 1.398743 8.035641 28 C 9.995930 4.397303 12.130002 2.417581 10.092675 29 C 9.316040 4.943855 10.919516 2.418359 9.028075 30 C 10.183272 5.202022 12.082843 2.792499 10.012900 31 C 11.438772 6.605202 13.347845 4.219156 11.126548 32 H 4.767295 4.221140 4.829878 5.677535 5.908267 33 H 3.238136 3.781271 6.088227 4.663606 3.880105 34 H 2.642262 4.407050 5.187303 5.938901 4.126775 35 H 6.316351 4.846945 5.700843 4.826870 6.494388 36 H 5.972326 5.788620 4.296140 6.344578 6.424868 37 H 6.863768 4.692653 5.909354 5.329420 7.510092 38 H 3.744353 5.590720 5.039705 5.600781 3.221235 39 H 4.667693 7.183081 3.362910 7.319400 4.212408 40 H 4.590469 8.503288 2.156440 9.960131 5.817966 41 H 5.634733 9.354095 2.137071 9.741052 5.273032 42 H 1.077113 6.822937 4.896178 8.239807 3.143660 43 H 7.510841 1.076284 9.768629 2.937797 8.441413 44 H 3.128142 8.504650 5.726858 8.733901 1.077067 45 H 8.999073 2.718874 11.276376 2.156665 9.516276 46 H 7.570006 4.027603 8.793639 2.139527 7.359025 47 H 10.826009 5.055029 13.115508 3.397024 10.980423 48 H 9.690977 5.882259 11.071092 3.398115 9.190963 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798886 6.118555 8.060097 7.492984 8.367611 33 H 5.703047 5.019596 6.813398 6.250751 7.054018 34 H 6.926578 6.458924 8.164631 7.770932 8.541781 35 H 6.179485 4.576004 7.105039 5.757866 6.928360 36 H 7.654750 6.269173 8.695745 7.498862 8.631320 37 H 6.517836 5.458034 7.591119 6.698822 7.673532 38 H 6.893548 5.307897 7.760133 6.386406 7.542544 39 H 8.694931 6.927777 9.576781 7.998593 9.270927 40 H 11.122735 10.214130 12.353513 11.538813 12.548572 41 H 11.112801 9.389698 12.037530 10.459809 11.744338 42 H 9.189178 8.640749 10.351880 9.866964 10.664757 43 H 2.907819 4.307815 4.240812 5.305469 5.281128 44 H 9.823860 8.506256 10.604125 9.391118 10.408783 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372393 3.318446 0.000000 34 H 9.911857 2.561013 1.772582 0.000000 35 H 8.163808 3.051389 4.246991 4.686942 0.000000 36 H 9.900555 2.502253 4.720189 4.512599 1.770709 37 H 8.970826 2.478026 4.895067 4.821553 1.768282 38 H 8.715579 4.021781 2.545519 3.482430 3.454948 39 H 10.417544 4.279220 4.488034 4.651782 3.449027 40 H 13.901902 4.516218 6.118420 4.701563 6.455066 41 H 12.882418 5.766751 6.551515 6.203973 5.486519 42 H 11.966197 4.685984 3.630047 2.540458 6.708435 43 H 6.613988 5.154434 4.596488 5.166907 5.905077 44 H 11.435242 6.842523 4.767329 5.174757 7.103102 45 H 4.570224 6.834377 5.857742 6.893448 6.666068 46 H 4.584428 5.546681 4.583408 6.002958 3.685518 47 H 2.667837 8.937478 7.673709 8.976877 8.132725 48 H 2.667356 8.015640 6.771184 8.334080 5.953155 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935827 4.793015 0.000000 39 H 3.063020 4.609917 2.380271 0.000000 40 H 4.976340 6.180872 5.966167 4.938723 0.000000 41 H 4.437157 6.202117 4.704956 2.493162 4.286208 42 H 6.206786 6.988930 4.556948 5.337472 4.234664 43 H 6.830252 5.665618 6.565832 8.234527 9.341558 44 H 7.102228 8.264602 3.738048 4.568017 6.585550 45 H 7.990451 6.771008 7.381310 9.192137 11.158472 46 H 5.410915 4.801493 4.454196 5.926745 9.462288 47 H 9.691123 8.522463 8.767280 10.625004 13.251753 48 H 7.718609 7.074492 6.512869 7.983321 11.879005 41 42 43 44 45 41 H 0.000000 42 H 6.127761 0.000000 43 H 10.392975 7.469431 0.000000 44 H 5.467083 4.156406 9.292238 0.000000 45 H 11.550017 9.157000 2.243612 10.206082 0.000000 46 H 8.379815 8.124966 4.776834 7.802299 4.282164 47 H 13.082071 11.137152 4.688179 11.499428 2.448148 48 H 10.403702 10.326803 6.323736 9.446151 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901102 0.0620182 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3309220800 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2911066045 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3097. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3448 796. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1888. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2036 113. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000650 -0.000003226 -0.000002034 2 9 0.000000397 -0.000003318 -0.000000813 3 9 0.000000113 0.000000050 -0.000000529 4 8 -0.000000252 0.000001403 0.000000614 5 7 -0.000000466 -0.000001671 0.000002911 6 7 0.000000266 0.000000153 -0.000001417 7 7 -0.000000889 -0.000000181 0.000003954 8 7 -0.000000905 -0.000002067 0.000005115 9 7 -0.000000338 0.000004811 0.000000345 10 6 0.000000025 -0.000000281 0.000000043 11 6 0.000000455 -0.000000628 -0.000001854 12 6 -0.000000169 -0.000001808 0.000001361 13 6 0.000000063 -0.000000194 -0.000000143 14 6 0.000000587 0.000001027 -0.000003088 15 6 0.000000416 -0.000001080 -0.000001698 16 6 0.000000229 -0.000001698 -0.000000544 17 6 -0.000000133 0.000001411 0.000000137 18 6 0.000000346 -0.000000649 -0.000001292 19 6 0.000000236 -0.000001668 -0.000000705 20 6 -0.000000100 0.000001522 0.000000022 21 6 -0.000000630 -0.000002939 0.000003643 22 6 0.000000511 -0.000002540 -0.000001656 23 6 0.000000092 -0.000000027 -0.000000398 24 6 0.000000177 0.000000471 -0.000000982 25 6 -0.000001030 -0.000000609 0.000005129 26 6 0.000000283 -0.000000228 -0.000001026 27 6 -0.000000011 0.000002336 -0.000000622 28 6 0.000000099 0.000000895 -0.000000832 29 6 -0.000000043 0.000003455 -0.000000153 30 6 -0.000000028 0.000002743 -0.000000308 31 6 -0.000000551 0.000003750 0.000000219 32 1 0.000000624 -0.000001809 -0.000002370 33 1 -0.000000237 -0.000001635 0.000001643 34 1 0.000000047 -0.000003151 0.000000780 35 1 0.000000400 0.000002198 -0.000002579 36 1 0.000000582 0.000001340 -0.000003188 37 1 0.000000892 0.000000721 -0.000004416 38 1 -0.000000496 0.000001430 0.000001902 39 1 -0.000000267 0.000002606 0.000000468 40 1 0.000000409 -0.000002877 -0.000001014 41 1 -0.000000233 0.000002779 0.000000241 42 1 -0.000000386 -0.000004182 0.000003095 43 1 0.000000593 -0.000003436 -0.000001687 44 1 -0.000001360 0.000000448 0.000006213 45 1 0.000000384 -0.000001667 -0.000001328 46 1 -0.000000093 0.000002866 -0.000000549 47 1 0.000000105 0.000000298 -0.000000713 48 1 -0.000000361 0.000004858 0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006213 RMS 0.000001818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000040 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= -2.00D-11 DEPred=-1.79D-11 R= 1.12D+00 Trust test= 1.12D+00 RLast= 4.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00071 0.00239 0.00386 0.00409 0.00637 Eigenvalues --- 0.00780 0.00987 0.01240 0.01402 0.01604 Eigenvalues --- 0.01713 0.01867 0.01921 0.02113 0.02121 Eigenvalues --- 0.02180 0.02183 0.02194 0.02221 0.02228 Eigenvalues --- 0.02235 0.02240 0.02256 0.02264 0.02284 Eigenvalues --- 0.02294 0.02316 0.02320 0.02332 0.02454 Eigenvalues --- 0.02490 0.02537 0.02861 0.03340 0.03919 Eigenvalues --- 0.04927 0.05001 0.05191 0.05241 0.05565 Eigenvalues --- 0.05669 0.05746 0.06031 0.06313 0.06635 Eigenvalues --- 0.07643 0.08249 0.08533 0.09338 0.12751 Eigenvalues --- 0.14779 0.15511 0.15594 0.15981 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16008 0.16014 Eigenvalues --- 0.16031 0.16057 0.16067 0.16512 0.17089 Eigenvalues --- 0.17948 0.19259 0.20450 0.21940 0.22194 Eigenvalues --- 0.22485 0.22832 0.23131 0.23888 0.23962 Eigenvalues --- 0.24197 0.24451 0.24677 0.24969 0.25091 Eigenvalues --- 0.25180 0.25808 0.25921 0.27127 0.27766 Eigenvalues --- 0.28340 0.29494 0.29845 0.30131 0.31914 Eigenvalues --- 0.32256 0.33117 0.33711 0.34636 0.34935 Eigenvalues --- 0.34984 0.35047 0.35238 0.35411 0.35877 Eigenvalues --- 0.35933 0.35950 0.35982 0.36024 0.36071 Eigenvalues --- 0.36157 0.36304 0.36430 0.36517 0.36767 Eigenvalues --- 0.37535 0.41700 0.42058 0.42257 0.42955 Eigenvalues --- 0.43538 0.44917 0.45439 0.46297 0.46704 Eigenvalues --- 0.47012 0.47414 0.47972 0.48169 0.48322 Eigenvalues --- 0.48570 0.49716 0.49999 0.51396 0.52462 Eigenvalues --- 0.53521 0.53832 0.55888 0.57253 0.61363 Eigenvalues --- 0.65418 0.66748 1.28718 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-3.76324593D-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: 0.17339 0.82661 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001167 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 -0.00000 0.00000 0.00000 3.29415 R2 3.23189 -0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 -0.00000 0.00000 2.55474 R4 2.53279 -0.00000 -0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 -0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 -0.00000 0.00000 0.00000 2.73099 R9 2.53000 0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 0.00000 -0.00000 0.00000 0.00000 2.59995 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 -0.00000 0.00000 2.49663 R14 2.55516 0.00000 -0.00000 0.00000 0.00000 2.55516 R15 2.19130 0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 0.00000 -0.00000 0.00000 0.00000 2.93563 R17 2.91671 -0.00000 -0.00000 0.00000 0.00000 2.91671 R18 2.88452 -0.00000 -0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 -0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 0.00000 -0.00000 0.00000 0.00000 2.83492 R21 2.06056 0.00000 -0.00000 0.00000 0.00000 2.06056 R22 2.05695 0.00000 -0.00000 0.00000 0.00000 2.05695 R23 2.05124 -0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 0.00000 0.00000 -0.00000 0.00000 2.63089 R26 2.05413 -0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 0.00000 0.00000 -0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 -0.00000 0.00000 0.00000 2.60849 R30 2.62328 -0.00000 -0.00000 0.00000 -0.00000 2.62328 R31 2.04019 0.00000 0.00000 -0.00000 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-3.14101 D115 3.13999 -0.00000 -0.00000 0.00000 0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13903 -0.00000 -0.00000 -0.00000 -0.00000 3.13902 D120 -0.00116 -0.00000 -0.00000 0.00000 -0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 -0.00000 0.00000 0.00057 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 -0.00000 -0.00000 -0.00000 -0.00141 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 0.000012 0.000004 NO Predicted change in Energy=-1.894594D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747131 -1.563756 2.599354 2 9 0 -3.557641 -0.956630 1.729428 3 9 0 -6.923127 -0.957286 -1.513409 4 8 0 -0.782903 0.324096 -1.209757 5 7 0 -2.191454 1.985876 0.816347 6 7 0 1.565469 -1.040959 0.233170 7 7 0 -1.983734 2.729477 -0.291354 8 7 0 -3.807516 3.454268 0.812063 9 7 0 8.668240 0.759135 -1.745514 10 6 0 -1.504159 -0.181149 -0.113047 11 6 0 -0.862869 -1.542490 0.272659 12 6 0 -1.381607 0.814057 1.060328 13 6 0 -2.968661 -0.393863 -0.487144 14 6 0 -0.774666 -2.470206 -0.935763 15 6 0 0.493710 -1.360416 0.886713 16 6 0 -3.929639 -0.773788 0.442627 17 6 0 -3.407233 -0.212304 -1.795936 18 6 0 2.658690 -0.932236 1.061398 19 6 0 -5.260511 -0.969865 0.133244 20 6 0 -4.733909 -0.398502 -2.159673 21 6 0 -3.287277 2.421190 1.450467 22 6 0 2.399404 -1.179297 2.382292 23 6 0 -5.637023 -0.774503 -1.183379 24 6 0 3.956224 -0.572928 0.480102 25 6 0 -2.977928 3.597061 -0.246072 26 6 0 5.120894 -0.526512 1.254029 27 6 0 4.038279 -0.268060 -0.882544 28 6 0 6.333167 -0.183590 0.688081 29 6 0 5.245835 0.075476 -1.460242 30 6 0 6.401981 0.119869 -0.675906 31 6 0 7.652168 0.472704 -1.265728 32 1 0 -1.515924 -1.984383 1.025799 33 1 0 -0.339415 1.116162 1.146266 34 1 0 -1.705993 0.376729 1.999350 35 1 0 -0.102076 -2.047180 -1.677544 36 1 0 -1.756503 -2.606812 -1.385833 37 1 0 -0.393711 -3.443797 -0.632925 38 1 0 -1.027712 1.260008 -1.300206 39 1 0 -2.679608 0.076307 -2.539470 40 1 0 -5.971670 -1.260285 0.890811 41 1 0 -5.066796 -0.256784 -3.176838 42 1 0 -3.654555 1.967357 2.355627 43 1 0 3.074140 -1.158192 3.220548 44 1 0 -3.100061 4.356498 -1.000004 45 1 0 5.085390 -0.764359 2.307544 46 1 0 3.139037 -0.303962 -1.478836 47 1 0 7.227483 -0.151383 1.293083 48 1 0 5.300238 0.310023 -2.513426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433558 0.000000 3 F 8.724418 4.673594 0.000000 4 O 4.518220 4.240075 6.279848 0.000000 5 N 4.941081 3.370241 6.039760 2.975000 0.000000 6 N 2.557699 5.337805 8.666822 3.075755 4.859661 7 N 5.851980 4.488667 6.283569 2.841006 1.350219 8 N 7.008551 4.512208 5.880192 4.799376 2.183541 9 N 9.328327 12.825414 15.687278 9.476307 11.225016 10 C 3.786426 2.865811 5.650541 1.406505 2.456043 11 C 2.829498 3.118846 6.345016 2.384973 3.809213 12 C 3.543180 2.884121 6.361621 2.398289 1.445178 13 C 4.970134 2.361523 4.124132 2.411467 2.822463 14 C 3.954057 4.139940 6.358158 2.807716 4.993381 15 C 1.743190 4.157723 7.805931 2.976996 4.291006 16 C 5.210345 1.351913 3.580603 3.719902 3.282789 17 C 6.197075 3.606222 3.605042 2.741978 3.624106 18 C 2.533413 6.252170 9.921767 4.310577 5.665627 19 C 6.521208 2.334039 2.340068 4.850459 4.315338 20 C 7.351732 4.101246 2.350015 4.127340 4.583234 21 C 5.785860 3.400086 5.780836 4.212657 1.338818 22 C 1.710243 5.996849 10.106204 5.028925 5.791932 23 C 7.462533 3.583495 1.340296 4.976956 4.846704 24 C 3.971303 7.626678 11.067163 5.110734 6.667420 25 C 6.971839 4.997476 6.157338 4.056984 2.084033 26 C 4.692077 8.702183 12.365384 6.453572 7.744295 27 C 4.963275 8.061919 11.001157 4.868420 6.839301 28 C 6.063137 9.975474 13.460107 7.382275 8.797284 29 C 6.277400 9.420214 12.212823 6.039059 8.009105 30 C 6.748278 10.302357 13.394781 7.207584 8.919413 31 C 8.171021 11.690756 14.647370 8.436566 10.174558 32 H 2.788264 2.391647 6.061382 3.296075 4.032762 33 H 3.236357 3.872147 7.397183 2.524855 2.072510 34 H 3.184856 2.297674 6.429429 3.339645 2.055364 35 H 4.387107 4.973699 6.909525 2.511036 5.181750 36 H 4.820566 3.958793 5.425054 3.093400 5.111904 37 H 3.909437 4.666600 7.042106 3.831609 5.900306 38 H 5.131304 4.526887 6.302203 0.971618 2.522099 39 H 6.390607 4.478994 4.486488 2.329598 3.891820 40 H 6.939272 2.573523 2.603335 5.817727 4.983286 41 H 8.299055 5.180616 2.589144 4.749586 5.407647 42 H 5.648275 2.991859 5.848636 4.864016 2.123768 43 H 2.442404 6.800337 11.063275 6.058181 6.587247 44 H 7.925003 5.990701 6.566256 4.655479 3.121625 45 H 4.420937 8.664478 12.603229 6.927698 7.920854 46 H 4.892845 7.454155 10.083411 3.981014 6.239019 47 H 6.759890 10.823942 14.448724 8.405746 9.670136 48 H 7.098053 9.902941 12.329508 6.221283 8.367875 6 7 8 9 10 6 N 0.000000 7 N 5.204628 0.000000 8 N 7.029307 2.251451 0.000000 9 N 7.589788 10.929838 13.017274 0.000000 10 C 3.206518 2.955255 4.401993 10.345375 0.000000 11 C 2.479903 4.452432 5.824903 10.010622 1.553470 12 C 3.579181 2.420420 3.594076 10.434327 1.543458 13 C 4.636369 3.280803 4.147256 11.761393 1.526422 14 C 2.980836 5.377157 6.881313 10.012633 2.539450 15 C 1.295314 4.924712 6.456570 8.845567 2.526196 16 C 5.505585 4.074082 4.245922 12.878058 2.557919 17 C 5.434309 3.597804 4.517260 12.114590 2.540626 18 C 1.375832 6.065491 7.817634 6.845012 4.390075 19 C 6.827081 4.960109 4.705841 14.160836 3.846155 20 C 6.769093 4.564902 4.953105 13.458427 3.829779 21 C 6.084195 2.197318 1.321159 12.486436 3.520831 22 C 2.309396 6.452812 7.903252 7.752071 4.739284 23 C 7.345304 5.140049 5.021094 14.398215 4.310249 24 C 2.448620 6.839892 8.752381 5.378741 5.506460 25 C 6.510250 1.320293 1.352130 12.080371 4.057655 26 C 3.734683 7.966518 9.785625 4.820146 6.773441 27 C 2.820812 6.752731 8.847820 4.820413 5.596276 28 C 4.865488 8.866571 10.774175 3.501953 7.878165 29 C 4.202281 7.789524 9.926871 3.501660 6.887903 30 C 5.056262 8.790799 10.842790 2.586243 7.931864 31 C 6.448704 9.944498 12.022117 1.159586 9.251731 32 H 3.318629 4.916728 5.905591 10.905241 2.132782 33 H 3.019189 2.715386 4.195969 9.467191 2.150701 34 H 3.978907 3.295434 3.911175 11.036075 2.194125 35 H 2.728372 5.317763 7.084797 9.208609 2.809903 36 H 4.013547 5.452109 6.765655 10.960576 2.750909 37 H 3.219027 6.383898 7.831050 10.050943 3.485432 38 H 3.790815 2.022647 4.123563 9.719087 1.926988 39 H 5.191964 3.546488 4.890355 11.396064 2.708412 40 H 7.568954 5.763623 5.188138 15.011836 4.704351 41 H 7.498668 5.171948 5.591871 13.846732 4.699460 42 H 6.387758 3.221642 2.148695 13.043406 3.915947 43 H 3.348770 7.282137 8.627444 7.722168 5.747024 44 H 7.240196 2.096561 2.144317 12.328411 4.891200 45 H 4.095044 8.302631 9.955755 5.620064 7.044257 46 H 2.439312 6.070803 8.223571 5.636788 4.841460 47 H 5.828650 9.780404 11.619092 3.483948 8.844187 48 H 4.828814 7.990470 10.192956 3.483508 7.232074 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053862 0.000000 15 C 1.500173 2.876680 3.848340 2.482303 0.000000 16 C 3.166207 3.065172 1.390071 3.838183 4.484123 17 C 3.538682 3.648949 1.392209 3.573294 4.871563 18 C 3.660040 4.401538 5.861306 4.259335 2.213818 19 C 4.436957 4.368954 2.443201 4.849392 5.816468 20 C 4.712738 4.803815 2.431764 4.633090 6.126479 21 C 4.793302 2.523224 3.432255 5.994419 5.377194 22 C 3.901908 4.474046 6.137319 4.769765 2.429245 23 C 5.049989 5.066193 2.783843 5.155506 6.497265 24 C 4.920035 5.545523 6.994402 5.290148 3.574140 25 C 5.581894 3.464106 3.998209 6.491669 6.157276 26 C 6.148229 6.642075 8.275880 6.582611 4.716052 27 C 5.194220 5.858404 7.019215 5.293083 4.109438 28 C 7.334993 7.787914 9.378133 7.641124 5.960171 29 C 6.552635 7.128938 8.285237 6.557592 5.491145 30 C 7.512740 8.005039 9.386612 7.634152 6.288139 31 C 8.884453 9.334674 10.684528 8.932028 7.696548 32 H 1.090399 2.801875 2.632336 2.152491 2.108865 33 H 2.847038 1.088493 3.444001 4.169691 2.625815 34 H 2.715828 1.085470 2.893232 4.193722 3.015681 35 H 2.153325 4.161709 3.516791 1.086999 2.720665 36 H 2.163783 4.222155 2.678453 1.088682 3.432408 37 H 2.157582 4.687469 3.994210 1.088447 2.727140 38 H 3.217930 2.428216 2.676499 3.756507 3.736838 39 H 3.718752 3.897131 2.125242 3.561658 4.885985 40 H 5.153794 5.039872 3.415774 5.639959 6.466157 41 H 5.587940 5.716721 3.414003 5.323912 6.974932 42 H 4.944825 2.859055 3.758611 6.230488 5.517236 43 H 4.933333 5.330103 7.130682 5.814603 3.485154 44 H 6.436052 4.443752 4.779772 7.212176 7.011276 45 H 6.334669 6.772666 8.533188 6.911528 4.843302 46 H 4.540588 5.304106 6.188337 4.506064 3.702657 47 H 8.272257 8.666180 10.353229 8.624331 6.853510 48 H 7.012701 7.594262 8.542597 6.864631 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619219 6.743744 0.000000 19 C 1.380356 2.780337 7.973495 0.000000 20 C 2.749484 1.388180 8.081503 2.420999 0.000000 21 C 3.411195 4.181963 6.837496 4.138596 4.803803 22 C 6.632007 7.218705 1.368586 7.986010 8.492540 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888510 7.715627 1.466494 9.231796 9.083901 25 C 4.525967 4.134930 7.348161 5.119656 4.765486 26 C 9.090196 9.062559 2.502832 10.451138 10.430096 27 C 8.093180 7.501537 2.474532 9.380397 8.865628 28 C 10.282693 10.052192 3.768504 11.633548 11.429613 29 C 9.409117 8.664358 3.750663 10.677792 10.015446 30 C 10.430346 9.878537 4.258800 11.741207 11.246258 31 C 11.773295 11.093274 5.685438 13.068106 12.448817 32 H 2.762544 3.831384 4.305309 3.980933 4.797675 33 H 4.117855 4.453413 3.632047 5.440120 5.703948 34 H 2.948165 4.200640 4.652268 4.234413 5.202570 35 H 4.557070 3.782175 4.045582 5.572163 4.940087 36 H 3.380202 2.937135 5.318559 4.155149 3.786873 37 H 4.559446 4.569076 4.300677 5.512993 5.517436 38 H 3.949048 2.841756 4.896189 4.994367 4.150330 39 H 3.343374 1.079620 6.517732 3.859914 2.142392 40 H 2.146494 3.859172 8.638277 1.078888 3.402966 41 H 3.828962 2.159402 8.837534 3.391557 1.079594 42 H 3.353970 4.695484 7.066805 4.018128 5.210588 43 H 7.544371 8.250335 2.210335 8.890068 9.512599 44 H 5.393442 4.647776 8.085994 5.858492 5.159875 45 H 9.205909 9.448173 2.733119 10.573905 10.793911 46 H 7.340228 6.554587 2.660498 8.578731 7.902896 47 H 11.206785 11.074427 4.640827 12.568417 12.452208 48 H 9.752104 8.752581 4.615231 10.962317 10.065350 21 22 23 24 25 21 C 0.000000 22 C 6.794861 0.000000 23 C 4.761397 8.801251 0.000000 24 C 7.897762 2.531739 9.738490 0.000000 25 C 2.087251 7.657518 5.201913 8.123952 0.000000 26 C 8.912063 3.017552 11.033369 1.399133 9.211138 27 C 8.144862 3.765026 9.693217 1.398743 8.035634 28 C 9.995951 4.397304 12.130003 2.417581 10.092693 29 C 9.316039 4.943855 10.919510 2.418359 9.028069 30 C 10.183283 5.202022 12.082841 2.792499 10.012907 31 C 11.438783 6.605202 13.347843 4.219155 11.126556 32 H 4.767295 4.221141 4.829879 5.677535 5.908267 33 H 3.238136 3.781272 6.088227 4.663616 3.880105 34 H 2.642262 4.407056 5.187301 5.938911 4.126775 35 H 6.316350 4.846947 5.700837 4.826868 6.494389 36 H 5.972325 5.788620 4.296135 6.344576 6.424871 37 H 6.863768 4.692652 5.909352 5.329415 7.510093 38 H 3.744353 5.590717 5.039705 5.600783 3.221235 39 H 4.667691 7.183080 3.362910 7.319398 4.212407 40 H 4.590473 8.503290 2.156441 9.960132 5.817973 41 H 5.634730 9.354095 2.137071 9.741050 5.273033 42 H 1.077113 6.822944 4.896176 8.239818 3.143660 43 H 7.510844 1.076284 9.768631 2.937797 8.441411 44 H 3.128142 8.504649 5.726864 8.733906 1.077067 45 H 8.999103 2.718876 11.276382 2.156665 9.516304 46 H 7.569992 4.027602 8.793630 2.139527 7.359004 47 H 10.826036 5.055030 13.115511 3.397024 10.980448 48 H 9.690969 5.882259 11.071084 3.398115 9.190949 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798885 6.118555 8.060096 7.492984 8.367610 33 H 5.703066 5.019596 6.813416 6.250754 7.054029 34 H 6.926597 6.458927 8.164649 7.770936 8.541792 35 H 6.179480 4.576007 7.105034 5.757868 6.928358 36 H 7.654744 6.269176 8.695739 7.498863 8.631318 37 H 6.517823 5.458036 7.591107 6.698822 7.673526 38 H 6.893557 5.307890 7.760141 6.386401 7.542546 39 H 8.694933 6.927770 9.576781 7.998586 9.270923 40 H 11.122739 10.214127 12.353517 11.538810 12.548572 41 H 11.112802 9.389692 12.037529 10.459802 11.744334 42 H 9.189201 8.640749 10.351902 9.866966 10.664770 43 H 2.907821 4.307814 4.240814 5.305469 5.281129 44 H 9.823877 8.506247 10.604142 9.391110 10.408788 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764338 0.000000 33 H 8.372404 3.318443 0.000000 34 H 9.911868 2.561011 1.772582 0.000000 35 H 8.163805 3.051389 4.246995 4.686943 0.000000 36 H 9.900552 2.502252 4.720190 4.512597 1.770709 37 H 8.970819 2.478027 4.895068 4.821553 1.768281 38 H 8.715581 4.021781 2.545520 3.482430 3.454949 39 H 10.417540 4.279223 4.488035 4.651781 3.449026 40 H 13.901902 4.516216 6.118419 4.701561 6.455058 41 H 12.882412 5.766754 6.551515 6.203971 5.486515 42 H 11.966211 4.685983 3.630047 2.540458 6.708434 43 H 6.613988 5.154435 4.596487 5.166913 5.905079 44 H 11.435248 6.842524 4.767328 5.174756 7.103102 45 H 4.570224 6.834375 5.857767 6.893472 6.666061 46 H 4.584428 5.546682 4.583399 6.002952 3.685527 47 H 2.667837 8.937477 7.673732 8.976899 8.132718 48 H 2.667356 8.015640 6.771181 8.334079 5.953159 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935831 4.793016 0.000000 39 H 3.063026 4.609920 2.380270 0.000000 40 H 4.976331 6.180867 5.966168 4.938723 0.000000 41 H 4.437158 6.202118 4.704955 2.493162 4.286208 42 H 6.206782 6.988929 4.556947 5.337469 4.234665 43 H 6.830253 5.665618 6.565828 8.234525 9.341562 44 H 7.102232 8.264604 3.738049 4.568017 6.585558 45 H 7.990442 6.770990 7.381324 9.192141 11.158479 46 H 5.410922 4.801504 4.454179 5.926734 9.462281 47 H 9.691115 8.522446 8.767292 10.625006 13.251759 48 H 7.718613 7.074497 6.512858 7.983310 11.878999 41 42 43 44 45 41 H 0.000000 42 H 6.127757 0.000000 43 H 10.392975 7.469437 0.000000 44 H 5.467085 4.156406 9.292235 0.000000 45 H 11.550020 9.157032 2.243616 10.206109 0.000000 46 H 8.379805 8.124955 4.776832 7.802277 4.282164 47 H 13.082071 11.137182 4.688182 11.499452 2.448148 48 H 10.403691 10.326798 6.323735 9.446133 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901101 0.0620181 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3306565004 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2908410290 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2015. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 3306 2786. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2374 715. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.12D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000546 -0.000002974 -0.000001964 2 9 0.000000303 -0.000003298 -0.000000808 3 9 0.000000174 0.000000046 -0.000000500 4 8 -0.000000323 0.000001414 0.000000724 5 7 -0.000000108 -0.000001560 0.000003149 6 7 0.000000274 0.000000285 -0.000001389 7 7 -0.000000845 -0.000000339 0.000003907 8 7 -0.000000495 -0.000001666 0.000005457 9 7 -0.000000398 0.000004846 0.000000339 10 6 0.000000012 -0.000000273 0.000000020 11 6 0.000000438 -0.000000636 -0.000001801 12 6 -0.000000136 -0.000001680 0.000001371 13 6 0.000000044 -0.000000165 -0.000000175 14 6 0.000000599 0.000001009 -0.000003115 15 6 0.000000524 -0.000001347 -0.000001761 16 6 0.000000154 -0.000001726 -0.000000517 17 6 -0.000000117 0.000001426 0.000000185 18 6 0.000000233 -0.000000544 -0.000001378 19 6 0.000000368 -0.000001669 -0.000000626 20 6 -0.000000110 0.000001532 0.000000033 21 6 -0.000001079 -0.000003297 0.000003171 22 6 0.000000602 -0.000002749 -0.000001688 23 6 -0.000000004 -0.000000018 -0.000000494 24 6 0.000000201 0.000000525 -0.000000970 25 6 -0.000001442 -0.000000765 0.000004996 26 6 0.000000214 -0.000000244 -0.000001018 27 6 -0.000000037 0.000002302 -0.000000600 28 6 0.000000103 0.000000888 -0.000000673 29 6 -0.000000195 0.000003407 -0.000000222 30 6 -0.000000122 0.000002761 -0.000000306 31 6 -0.000000257 0.000003724 0.000000159 32 1 0.000000674 -0.000001787 -0.000002408 33 1 -0.000000244 -0.000001643 0.000001633 34 1 0.000000087 -0.000003195 0.000000782 35 1 0.000000420 0.000002206 -0.000002594 36 1 0.000000590 0.000001348 -0.000003178 37 1 0.000000892 0.000000735 -0.000004408 38 1 -0.000000444 0.000001418 0.000001904 39 1 -0.000000265 0.000002608 0.000000459 40 1 0.000000385 -0.000002886 -0.000001030 41 1 -0.000000232 0.000002783 0.000000242 42 1 -0.000000365 -0.000004194 0.000003074 43 1 0.000000600 -0.000003454 -0.000001690 44 1 -0.000001322 0.000000456 0.000006230 45 1 0.000000385 -0.000001633 -0.000001350 46 1 -0.000000079 0.000002846 -0.000000538 47 1 0.000000132 0.000000331 -0.000000718 48 1 -0.000000336 0.000004843 0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006230 RMS 0.000001821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000373 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= 2.68D-11 DEPred=-1.89D-12 R=-1.42D+01 Trust test=-1.42D+01 RLast= 4.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00078 0.00241 0.00293 0.00404 0.00632 Eigenvalues --- 0.00788 0.00989 0.01286 0.01399 0.01602 Eigenvalues --- 0.01710 0.01864 0.01913 0.02113 0.02121 Eigenvalues --- 0.02180 0.02183 0.02193 0.02223 0.02230 Eigenvalues --- 0.02233 0.02240 0.02256 0.02263 0.02284 Eigenvalues --- 0.02293 0.02316 0.02319 0.02332 0.02460 Eigenvalues --- 0.02491 0.02538 0.02905 0.03313 0.03964 Eigenvalues --- 0.04932 0.04980 0.05191 0.05294 0.05559 Eigenvalues --- 0.05671 0.05746 0.06032 0.06335 0.06635 Eigenvalues --- 0.07600 0.08257 0.08531 0.09356 0.12740 Eigenvalues --- 0.14815 0.15515 0.15601 0.15982 0.15993 Eigenvalues --- 0.16000 0.16001 0.16003 0.16008 0.16014 Eigenvalues --- 0.16030 0.16053 0.16069 0.16444 0.17100 Eigenvalues --- 0.18011 0.19226 0.20634 0.21956 0.22199 Eigenvalues --- 0.22546 0.22839 0.23140 0.23846 0.24004 Eigenvalues --- 0.24267 0.24440 0.24678 0.24968 0.25093 Eigenvalues --- 0.25185 0.25800 0.25969 0.27225 0.27879 Eigenvalues --- 0.28363 0.29509 0.30055 0.30099 0.31963 Eigenvalues --- 0.32344 0.33130 0.33728 0.34664 0.34938 Eigenvalues --- 0.34985 0.35053 0.35234 0.35425 0.35883 Eigenvalues --- 0.35933 0.35951 0.35987 0.36022 0.36068 Eigenvalues --- 0.36156 0.36296 0.36427 0.36511 0.36752 Eigenvalues --- 0.37589 0.41717 0.42075 0.42255 0.42960 Eigenvalues --- 0.43538 0.44988 0.45530 0.46352 0.46766 Eigenvalues --- 0.46988 0.47409 0.47919 0.48163 0.48321 Eigenvalues --- 0.48563 0.49751 0.49813 0.51482 0.52559 Eigenvalues --- 0.53530 0.53838 0.55929 0.57267 0.61596 Eigenvalues --- 0.65424 0.66808 1.28727 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-9.19180943D-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: 0.86261 0.13739 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001379 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 -0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 -0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 -0.00000 0.00000 0.00000 2.55474 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 -0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 -0.00000 -0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 -0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 -0.00000 -0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 -0.00000 0.00000 0.00000 2.49663 R14 2.55516 -0.00000 -0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 -0.00000 -0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 -0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 -0.00000 -0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 -0.00000 -0.00000 0.00000 0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 -0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 -0.00000 -0.00000 0.00000 0.00000 2.05731 R28 2.05687 -0.00000 -0.00000 0.00000 0.00000 2.05687 R29 2.60849 -0.00000 -0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 -0.00000 0.00000 -0.00000 0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 -0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 0.00000 0.00000 -0.00000 0.00000 2.03880 R36 2.61175 -0.00000 -0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 -0.00000 -0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 -0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 -0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 -0.00000 -0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 0.00000 -0.00000 0.00000 0.00000 2.60994 R44 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 -0.00000 -0.00000 0.00000 0.00000 2.04011 R47 2.64378 -0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 -0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 0.00000 0.00000 -0.00000 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D43 1.25144 -0.00000 0.00000 0.00000 0.00000 1.25144 D44 -0.85274 -0.00000 0.00000 0.00000 0.00000 -0.85273 D45 -0.83355 0.00000 0.00000 0.00000 0.00000 -0.83355 D46 -2.91571 0.00000 0.00000 0.00000 0.00000 -2.91570 D47 1.26331 0.00000 0.00000 0.00000 0.00000 1.26331 D48 -3.04025 0.00000 0.00000 0.00000 0.00000 -3.04025 D49 0.10093 0.00000 0.00000 0.00000 0.00001 0.10093 D50 1.18349 0.00000 0.00000 0.00000 0.00001 1.18350 D51 -1.95851 0.00000 0.00000 0.00000 0.00001 -1.95851 D52 -0.93802 -0.00000 0.00000 0.00000 0.00000 -0.93802 D53 2.20316 -0.00000 0.00000 0.00000 0.00000 2.20316 D54 1.12637 -0.00000 0.00000 0.00000 0.00000 1.12637 D55 -0.97307 -0.00000 0.00000 0.00000 0.00000 -0.97306 D56 -3.06703 -0.00000 0.00000 0.00000 0.00000 -3.06703 D57 -1.04261 0.00000 0.00000 0.00000 0.00000 -1.04260 D58 3.14114 0.00000 0.00000 0.00000 0.00000 3.14115 D59 1.04718 0.00000 0.00000 0.00000 0.00000 1.04718 D60 -3.11349 0.00000 0.00000 0.00000 0.00000 -3.11349 D61 1.07026 0.00000 0.00000 0.00000 0.00000 1.07026 D62 -1.02371 0.00000 0.00000 0.00000 0.00000 -1.02370 D63 1.84451 -0.00000 0.00000 0.00001 0.00001 1.84452 D64 -1.29118 0.00000 0.00000 0.00001 0.00001 -1.29116 D65 -2.27502 -0.00000 0.00000 0.00001 0.00001 -2.27501 D66 0.87248 0.00000 0.00000 0.00001 0.00001 0.87250 D67 -0.18667 -0.00000 0.00000 0.00001 0.00001 -0.18666 D68 2.96083 0.00000 0.00000 0.00001 0.00001 2.96084 D69 0.00557 0.00000 0.00000 0.00000 0.00000 0.00557 D70 3.13868 -0.00000 0.00000 0.00000 0.00000 3.13868 D71 -3.13563 0.00000 0.00000 0.00000 0.00000 -3.13563 D72 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D73 -3.14044 0.00000 -0.00000 -0.00000 -0.00000 -3.14044 D74 0.00761 0.00000 -0.00000 0.00000 -0.00000 0.00761 D75 0.00076 -0.00000 -0.00000 -0.00000 -0.00000 0.00076 D76 -3.13437 -0.00000 -0.00000 0.00000 0.00000 -3.13437 D77 3.13573 -0.00000 -0.00000 -0.00000 -0.00000 3.13573 D78 -0.00305 -0.00000 -0.00000 0.00000 0.00000 -0.00305 D79 0.00250 -0.00000 0.00000 0.00000 0.00000 0.00250 D80 -3.13628 0.00000 0.00000 0.00000 0.00000 -3.13628 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D83 3.13587 -0.00000 -0.00000 -0.00000 -0.00000 3.13587 D84 -0.00559 -0.00000 0.00000 0.00000 0.00000 -0.00559 D85 0.00358 -0.00000 -0.00000 -0.00001 -0.00001 0.00358 D86 -3.13963 -0.00000 -0.00000 -0.00000 -0.00000 -3.13963 D87 -3.13977 -0.00000 -0.00000 -0.00000 -0.00000 -3.13977 D88 0.00021 0.00000 -0.00000 0.00000 -0.00000 0.00021 D89 -3.07208 -0.00000 -0.00000 -0.00000 -0.00000 -3.07209 D90 0.06920 -0.00000 -0.00000 -0.00000 -0.00000 0.06920 D91 0.07134 -0.00000 -0.00000 -0.00000 -0.00001 0.07133 D92 -3.07056 -0.00000 -0.00000 -0.00000 -0.00001 -3.07057 D93 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D94 -0.00071 -0.00000 -0.00000 -0.00000 -0.00000 -0.00071 D95 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D96 3.13806 -0.00000 -0.00000 -0.00000 -0.00000 3.13806 D97 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D98 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D99 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D100 3.14057 0.00000 -0.00000 -0.00000 -0.00000 3.14057 D101 -3.13968 0.00000 -0.00000 0.00000 0.00000 -3.13968 D102 0.00713 0.00000 -0.00000 -0.00000 -0.00000 0.00713 D103 0.00222 0.00000 -0.00000 0.00000 0.00000 0.00222 D104 -3.13415 -0.00000 -0.00000 -0.00000 -0.00000 -3.13415 D105 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D106 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D107 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D108 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D109 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 D110 -3.14043 -0.00000 -0.00000 -0.00000 -0.00000 -3.14043 D111 3.13478 0.00000 0.00000 0.00000 0.00000 3.13478 D112 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D113 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D114 -3.14101 0.00000 -0.00000 0.00000 0.00000 -3.14101 D115 3.13999 -0.00000 -0.00000 -0.00000 -0.00000 3.13999 D116 -0.00103 0.00000 -0.00000 0.00000 0.00000 -0.00103 D117 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13902 0.00000 0.00000 0.00000 0.00000 3.13903 D120 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D121 0.00057 0.00000 -0.00000 0.00000 0.00000 0.00057 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.231883D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747129 -1.563778 2.599350 2 9 0 -3.557642 -0.956612 1.729434 3 9 0 -6.923132 -0.957272 -1.513397 4 8 0 -0.782903 0.324084 -1.209765 5 7 0 -2.191441 1.985874 0.816340 6 7 0 1.565465 -1.040962 0.233169 7 7 0 -1.983726 2.729467 -0.291368 8 7 0 -3.807496 3.454274 0.812060 9 7 0 8.668230 0.759170 -1.745503 10 6 0 -1.504157 -0.181156 -0.113051 11 6 0 -0.862872 -1.542498 0.272657 12 6 0 -1.381596 0.814054 1.060320 13 6 0 -2.968662 -0.393864 -0.487143 14 6 0 -0.774671 -2.470216 -0.935765 15 6 0 0.493708 -1.360428 0.886710 16 6 0 -3.929640 -0.773777 0.442633 17 6 0 -3.407235 -0.212312 -1.795936 18 6 0 2.658686 -0.932245 1.061398 19 6 0 -5.260513 -0.969848 0.133254 20 6 0 -4.733912 -0.398504 -2.159669 21 6 0 -3.287260 2.421192 1.450462 22 6 0 2.399402 -1.179320 2.382289 23 6 0 -5.637027 -0.774493 -1.183370 24 6 0 3.956220 -0.572928 0.480104 25 6 0 -2.977916 3.597055 -0.246084 26 6 0 5.120889 -0.526512 1.254031 27 6 0 4.038274 -0.268052 -0.882540 28 6 0 6.333161 -0.183581 0.688085 29 6 0 5.245828 0.075493 -1.460236 30 6 0 6.401974 0.119885 -0.675899 31 6 0 7.652160 0.472730 -1.265719 32 1 0 -1.515928 -1.984388 1.025798 33 1 0 -0.339402 1.116155 1.146251 34 1 0 -1.705978 0.376730 1.999346 35 1 0 -0.102079 -2.047193 -1.677545 36 1 0 -1.756509 -2.606817 -1.385835 37 1 0 -0.393722 -3.443808 -0.632925 38 1 0 -1.027708 1.259996 -1.300216 39 1 0 -2.679609 0.076289 -2.539473 40 1 0 -5.971673 -1.260259 0.890823 41 1 0 -5.066800 -0.256792 -3.176835 42 1 0 -3.654535 1.967365 2.355626 43 1 0 3.074140 -1.158224 3.220545 44 1 0 -3.100051 4.356491 -1.000016 45 1 0 5.085386 -0.764365 2.307545 46 1 0 3.139032 -0.303955 -1.478832 47 1 0 7.227476 -0.151375 1.293088 48 1 0 5.300231 0.310046 -2.513418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433560 0.000000 3 F 8.724417 4.673594 0.000000 4 O 4.518227 4.240076 6.279847 0.000000 5 N 4.941087 3.370233 6.039759 2.974999 0.000000 6 N 2.557699 5.337804 8.666821 3.075751 4.859647 7 N 5.851989 4.488656 6.283561 2.841003 1.350219 8 N 7.008556 4.512196 5.880194 4.799378 2.183541 9 N 9.328327 12.825405 15.687275 9.476299 11.224985 10 C 3.786430 2.865812 5.650541 1.406505 2.456042 11 C 2.829498 3.118853 6.345016 2.384973 3.809212 12 C 3.543186 2.884120 6.361623 2.398289 1.445177 13 C 4.970134 2.361524 4.124132 2.411466 2.822462 14 C 3.954054 4.139952 6.358162 2.807713 4.993380 15 C 1.743189 4.157725 7.805931 2.976999 4.291003 16 C 5.210345 1.351913 3.580603 3.719902 3.282783 17 C 6.197075 3.606222 3.605042 2.741976 3.624108 18 C 2.533413 6.252168 9.921766 4.310578 5.665616 19 C 6.521208 2.334039 2.340068 4.850458 4.315334 20 C 7.351730 4.101246 2.350015 4.127339 4.583236 21 C 5.785864 3.400072 5.780835 4.212656 1.338818 22 C 1.710243 5.996848 10.106203 5.028931 5.791933 23 C 7.462532 3.583495 1.340296 4.976955 4.846703 24 C 3.971303 7.626673 11.067162 5.110731 6.667402 25 C 6.971847 4.997463 6.157329 4.056982 2.084033 26 C 4.692077 8.702177 12.365382 6.453570 7.744277 27 C 4.963275 8.061914 11.001156 4.868414 6.839278 28 C 6.063137 9.975468 13.460105 7.382271 8.797262 29 C 6.277400 9.420208 12.212822 6.039051 8.009078 30 C 6.748278 10.302350 13.394780 7.207578 8.919387 31 C 8.171021 11.690749 14.647368 8.436559 10.174529 32 H 2.788263 2.391657 6.061380 3.296075 4.032762 33 H 3.236369 3.872148 7.397184 2.524853 2.072510 34 H 3.184856 2.297675 6.429434 3.339645 2.055364 35 H 4.387103 4.973709 6.909533 2.511035 5.181749 36 H 4.820564 3.958808 5.425060 3.093394 5.111903 37 H 3.909432 4.666612 7.042109 3.831607 5.900306 38 H 5.131311 4.526886 6.302202 0.971618 2.522098 39 H 6.390607 4.478994 4.486488 2.329596 3.891824 40 H 6.939272 2.573523 2.603335 5.817727 4.983280 41 H 8.299054 5.180616 2.589144 4.749584 5.407650 42 H 5.648275 2.991847 5.848639 4.864016 2.123768 43 H 2.442404 6.800337 11.063274 6.058189 6.587252 44 H 7.925012 5.990689 6.566246 4.655478 3.121626 45 H 4.420937 8.664473 12.603227 6.927699 7.920841 46 H 4.892844 7.454151 10.083410 3.981006 6.238996 47 H 6.759890 10.823935 14.448721 8.405743 9.670115 48 H 7.098053 9.902935 12.329507 6.221273 8.367845 6 7 8 9 10 6 N 0.000000 7 N 5.204617 0.000000 8 N 7.029294 2.251451 0.000000 9 N 7.589788 10.929810 13.017236 0.000000 10 C 3.206512 2.955252 4.401994 10.345365 0.000000 11 C 2.479903 4.452430 5.824903 10.010622 1.553470 12 C 3.579166 2.420419 3.594077 10.434302 1.543458 13 C 4.636366 3.280797 4.147257 11.761386 1.526422 14 C 2.980841 5.377152 6.881315 10.012642 2.539449 15 C 1.295314 4.924712 6.456569 8.845567 2.526196 16 C 5.505583 4.074072 4.245917 12.878051 2.557920 17 C 5.434305 3.597801 4.517268 12.114585 2.540625 18 C 1.375832 6.065485 7.817623 6.845012 4.390072 19 C 6.827080 4.960098 4.705836 14.160830 3.846156 20 C 6.769091 4.564897 4.953113 13.458423 3.829779 21 C 6.084181 2.197318 1.321159 12.486402 3.520830 22 C 2.309396 6.452819 7.903252 7.752071 4.739286 23 C 7.345303 5.140040 5.021095 14.398211 4.310249 24 C 2.448620 6.839879 8.752361 5.378741 5.506454 25 C 6.510239 1.320293 1.352130 12.080338 4.057653 26 C 3.734683 7.966506 9.785605 4.820146 6.773435 27 C 2.820812 6.752710 8.847795 4.820413 5.596267 28 C 4.865488 8.866555 10.774149 3.501954 7.878158 29 C 4.202281 7.789499 9.926841 3.501660 6.887894 30 C 5.056262 8.790776 10.842760 2.586243 7.931856 31 C 6.448704 9.944472 12.022083 1.159586 9.251722 32 H 3.318629 4.916726 5.905592 10.905242 2.132782 33 H 3.019171 2.715387 4.195969 9.467160 2.150700 34 H 3.978891 3.295434 3.911176 11.036047 2.194126 35 H 2.728375 5.317760 7.084800 9.208616 2.809904 36 H 4.013551 5.452103 6.765658 10.960584 2.750908 37 H 3.219037 6.383894 7.831052 10.050961 3.485432 38 H 3.790808 2.022645 4.123565 9.719069 1.926988 39 H 5.191960 3.546489 4.890366 11.396059 2.708411 40 H 7.568954 5.763611 5.188130 15.011831 4.704352 41 H 7.498666 5.171944 5.591882 13.846730 4.699459 42 H 6.387743 3.221642 2.148695 13.043371 3.915946 43 H 3.348770 7.282148 8.627447 7.722168 5.747027 44 H 7.240186 2.096561 2.144317 12.328378 4.891199 45 H 4.095044 8.302624 9.955739 5.620065 7.044253 46 H 2.439311 6.070780 8.223546 5.636788 4.841451 47 H 5.828650 9.780389 11.619066 3.483948 8.844181 48 H 4.828813 7.990441 10.192922 3.483507 7.232063 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053865 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166211 3.065171 1.390071 3.838192 4.484124 17 C 3.538680 3.648950 1.392209 3.573292 4.871562 18 C 3.660040 4.401527 5.861303 4.259338 2.213818 19 C 4.436960 4.368954 2.443201 4.849400 5.816469 20 C 4.712737 4.803817 2.431764 4.633090 6.126478 21 C 4.793300 2.523224 3.432253 5.994418 5.377191 22 C 3.901907 4.474046 6.137320 4.769763 2.429245 23 C 5.049990 5.066194 2.783843 5.155510 6.497265 24 C 4.920035 5.545506 6.994398 5.290153 3.574140 25 C 5.581892 3.464106 3.998204 6.491666 6.157275 26 C 6.148229 6.642059 8.275876 6.582615 4.716052 27 C 5.194220 5.858383 7.019210 5.293090 4.109438 28 C 7.334993 7.787895 9.378128 7.641130 5.960171 29 C 6.552636 7.128915 8.285231 6.557600 5.491145 30 C 7.512740 8.005016 9.386606 7.634160 6.288139 31 C 8.884453 9.334651 10.684522 8.932037 7.696548 32 H 1.090399 2.801877 2.632335 2.152491 2.108864 33 H 2.847038 1.088493 3.444000 4.169689 2.625814 34 H 2.715828 1.085470 2.893235 4.193722 3.015674 35 H 2.153325 4.161707 3.516796 1.086999 2.720664 36 H 2.163783 4.222155 2.678456 1.088682 3.432408 37 H 2.157582 4.687469 3.994211 1.088447 2.727140 38 H 3.217930 2.428215 2.676498 3.756506 3.736840 39 H 3.718747 3.897133 2.125242 3.561651 4.885982 40 H 5.153799 5.039873 3.415774 5.639969 6.466158 41 H 5.587937 5.716723 3.414003 5.323909 6.974930 42 H 4.944824 2.859055 3.758611 6.230489 5.517231 43 H 4.933332 5.330106 7.130683 5.814600 3.485154 44 H 6.436050 4.443752 4.779767 7.212173 7.011277 45 H 6.334669 6.772653 8.533184 6.911531 4.843302 46 H 4.540588 5.304084 6.188332 4.506072 3.702657 47 H 8.272257 8.666162 10.353224 8.624336 6.853510 48 H 7.012701 7.594237 8.542591 6.864640 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619217 6.743742 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081502 2.420999 0.000000 21 C 3.411187 4.181966 6.837484 4.138589 4.803805 22 C 6.632007 7.218705 1.368586 7.986010 8.492540 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888506 7.715625 1.466494 9.231794 9.083899 25 C 4.525957 4.134929 7.348153 5.119644 4.765483 26 C 9.090192 9.062556 2.502832 10.451134 10.430094 27 C 8.093176 7.501533 2.474532 9.380395 8.865627 28 C 10.282688 10.052189 3.768504 11.633544 11.429611 29 C 9.409112 8.664354 3.750663 10.677788 10.015444 30 C 10.430341 9.878533 4.258800 11.741203 11.246256 31 C 11.773289 11.093270 5.685438 13.068102 12.448815 32 H 2.762547 3.831380 4.305309 3.980935 4.797671 33 H 4.117855 4.453413 3.632035 5.440120 5.703948 34 H 2.948168 4.200644 4.652253 4.234418 5.202574 35 H 4.557079 3.782177 4.045583 5.572173 4.940092 36 H 3.380213 2.937130 5.318561 4.155159 3.786872 37 H 4.559453 4.569072 4.300683 5.513000 5.517434 38 H 3.949046 2.841756 4.896186 4.994365 4.150330 39 H 3.343374 1.079620 6.517730 3.859914 2.142392 40 H 2.146494 3.859172 8.638275 1.078888 3.402966 41 H 3.828962 2.159402 8.837533 3.391557 1.079593 42 H 3.353965 4.695489 7.066790 4.018125 5.210594 43 H 7.544371 8.250336 2.210335 8.890067 9.512600 44 H 5.393431 4.647775 8.085988 5.858480 5.159872 45 H 9.205905 9.448171 2.733119 10.573902 10.793909 46 H 7.340224 6.554583 2.660498 8.578729 7.902894 47 H 11.206780 11.074424 4.640827 12.568413 12.452206 48 H 9.752099 8.752577 4.615231 10.962314 10.065347 21 22 23 24 25 21 C 0.000000 22 C 6.794860 0.000000 23 C 4.761395 8.801250 0.000000 24 C 7.897743 2.531738 9.738488 0.000000 25 C 2.087250 7.657523 5.201904 8.123937 0.000000 26 C 8.912043 3.017551 11.033366 1.399133 9.211124 27 C 8.144837 3.765026 9.693215 1.398743 8.035612 28 C 9.995927 4.397304 12.130001 2.417581 10.092673 29 C 9.316011 4.943854 10.919508 2.418359 9.028043 30 C 10.183255 5.202022 12.082838 2.792499 10.012882 31 C 11.438752 6.605202 13.347840 4.219156 11.126527 32 H 4.767294 4.221140 4.829878 5.677535 5.908266 33 H 3.238137 3.781276 6.088227 4.663595 3.880106 34 H 2.642262 4.407050 5.187306 5.938891 4.126775 35 H 6.316350 4.846944 5.700844 4.826872 6.494387 36 H 5.972325 5.788619 4.296141 6.344580 6.424866 37 H 6.863766 4.692650 5.909355 5.329426 7.510091 38 H 3.744353 5.590724 5.039704 5.600775 3.221235 39 H 4.667696 7.183081 3.362910 7.319395 4.212412 40 H 4.590463 8.503290 2.156440 9.960129 5.817958 41 H 5.634735 9.354095 2.137071 9.741049 5.273033 42 H 1.077113 6.822939 4.896178 8.239797 3.143660 43 H 7.510847 1.076284 9.768630 2.937797 8.441420 44 H 3.128142 8.504656 5.726854 8.733893 1.077067 45 H 8.999087 2.718875 11.276379 2.156665 9.516294 46 H 7.569968 4.027602 8.793629 2.139527 7.358981 47 H 10.826012 5.055030 13.115508 3.397024 10.980429 48 H 9.690938 5.882259 11.071082 3.398115 9.190918 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798885 6.118556 8.060097 7.492985 8.367611 33 H 5.703048 5.019569 6.813394 6.250725 7.054002 34 H 6.926576 6.458904 8.164625 7.770911 8.541768 35 H 6.179482 4.576013 7.105038 5.757875 6.928364 36 H 7.654748 6.269181 8.695744 7.498870 8.631324 37 H 6.517834 5.458051 7.591120 6.698839 7.673542 38 H 6.893550 5.307877 7.760132 6.386385 7.542532 39 H 8.694930 6.927766 9.576778 7.998582 9.270920 40 H 11.122736 10.214125 12.353513 11.538807 12.548568 41 H 11.112800 9.389691 12.037528 10.459801 11.744332 42 H 9.189178 8.640724 10.351875 9.866937 10.664741 43 H 2.907820 4.307814 4.240813 5.305468 5.281129 44 H 9.823864 8.506226 10.604123 9.391084 10.408764 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372375 3.318447 0.000000 34 H 9.911842 2.561015 1.772582 0.000000 35 H 8.163812 3.051389 4.246989 4.686941 0.000000 36 H 9.900559 2.502253 4.720188 4.512600 1.770709 37 H 8.970837 2.478026 4.895067 4.821553 1.768282 38 H 8.715565 4.021782 2.545517 3.482429 3.454948 39 H 10.417536 4.279217 4.488034 4.651784 3.449023 40 H 13.901898 4.516220 6.118420 4.701565 6.455069 41 H 12.882411 5.766749 6.551515 6.203976 5.486517 42 H 11.966178 4.685983 3.630048 2.540458 6.708434 43 H 6.613988 5.154434 4.596495 5.166908 5.905075 44 H 11.435219 6.842523 4.767329 5.174757 7.103102 45 H 4.570224 6.834375 5.857755 6.893454 6.666062 46 H 4.584428 5.546682 4.583370 6.002930 3.685535 47 H 2.667837 8.937478 7.673711 8.976876 8.132722 48 H 2.667356 8.015641 6.771149 8.334054 5.953168 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935826 4.793015 0.000000 39 H 3.063014 4.609912 2.380272 0.000000 40 H 4.976345 6.180877 5.966166 4.938723 0.000000 41 H 4.437153 6.202113 4.704956 2.493162 4.286208 42 H 6.206785 6.988929 4.556947 5.337475 4.234659 43 H 6.830250 5.665614 6.565837 8.234528 9.341560 44 H 7.102227 8.264601 3.738048 4.568022 6.585542 45 H 7.990445 6.770997 7.381320 9.192139 11.158476 46 H 5.410928 4.801520 4.454163 5.926730 9.462280 47 H 9.691120 8.522459 8.767283 10.625003 13.251754 48 H 7.718621 7.074516 6.512839 7.983305 11.878996 41 42 43 44 45 41 H 0.000000 42 H 6.127764 0.000000 43 H 10.392976 7.469434 0.000000 44 H 5.467085 4.156406 9.292247 0.000000 45 H 11.550019 9.157012 2.243614 10.206101 0.000000 46 H 8.379804 8.124931 4.776832 7.802254 4.282163 47 H 13.082070 11.137155 4.688181 11.499435 2.448148 48 H 10.403690 10.326767 6.323735 9.446102 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901100 0.0620183 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3313846847 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2915692030 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1449. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2228 2075. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1449. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2789 2597. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 2 cycles NFock= 2 Conv=0.96D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003552 -0.000002046 2 9 0.000000463 -0.000003341 -0.000000866 3 9 0.000000121 0.000000042 -0.000000525 4 8 -0.000000113 0.000001336 0.000000614 5 7 -0.000000668 -0.000001947 0.000002774 6 7 0.000000263 -0.000000064 -0.000001299 7 7 -0.000000746 -0.000000103 0.000003929 8 7 -0.000001348 -0.000002688 0.000004611 9 7 -0.000000363 0.000004737 0.000000358 10 6 0.000000056 -0.000000238 -0.000000079 11 6 0.000000421 -0.000000578 -0.000001786 12 6 -0.000000194 -0.000001858 0.000001260 13 6 -0.000000030 -0.000000234 -0.000000031 14 6 0.000000584 0.000000974 -0.000003098 15 6 0.000000444 -0.000000713 -0.000001774 16 6 0.000000224 -0.000001735 -0.000000591 17 6 -0.000000157 0.000001415 0.000000112 18 6 0.000000307 -0.000000817 -0.000001441 19 6 0.000000345 -0.000001676 -0.000000641 20 6 -0.000000123 0.000001521 0.000000016 21 6 -0.000000261 -0.000002357 0.000004078 22 6 0.000000520 -0.000002206 -0.000001603 23 6 0.000000052 -0.000000030 -0.000000470 24 6 0.000000215 0.000000440 -0.000000933 25 6 -0.000000844 -0.000000207 0.000005538 26 6 0.000000254 -0.000000210 -0.000001004 27 6 -0.000000018 0.000002348 -0.000000683 28 6 0.000000069 0.000000846 -0.000000608 29 6 -0.000000213 0.000003415 -0.000000219 30 6 -0.000000101 0.000002688 -0.000000350 31 6 -0.000000359 0.000003899 0.000000122 32 1 0.000000580 -0.000001800 -0.000002378 33 1 -0.000000274 -0.000001607 0.000001672 34 1 -0.000000000 -0.000003143 0.000000803 35 1 0.000000410 0.000002202 -0.000002598 36 1 0.000000611 0.000001339 -0.000003173 37 1 0.000000887 0.000000732 -0.000004432 38 1 -0.000000563 0.000001409 0.000001918 39 1 -0.000000279 0.000002641 0.000000493 40 1 0.000000399 -0.000002900 -0.000001014 41 1 -0.000000243 0.000002798 0.000000235 42 1 -0.000000380 -0.000004176 0.000003087 43 1 0.000000601 -0.000003383 -0.000001656 44 1 -0.000001348 0.000000406 0.000006195 45 1 0.000000398 -0.000001627 -0.000001333 46 1 -0.000000046 0.000002853 -0.000000542 47 1 0.000000134 0.000000317 -0.000000694 48 1 -0.000000343 0.000004833 0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006195 RMS 0.000001821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000380 RMS 0.000000069 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= 2.50D-11 DEPred=-1.23D-11 R=-2.03D+00 Trust test=-2.03D+00 RLast= 4.21D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00080 0.00186 0.00294 0.00402 0.00634 Eigenvalues --- 0.00800 0.00991 0.01275 0.01398 0.01603 Eigenvalues --- 0.01734 0.01862 0.01917 0.02112 0.02121 Eigenvalues --- 0.02180 0.02184 0.02194 0.02221 0.02229 Eigenvalues --- 0.02233 0.02241 0.02256 0.02263 0.02284 Eigenvalues --- 0.02294 0.02316 0.02319 0.02332 0.02457 Eigenvalues --- 0.02485 0.02538 0.03030 0.03367 0.03966 Eigenvalues --- 0.04930 0.05075 0.05199 0.05287 0.05569 Eigenvalues --- 0.05671 0.05747 0.06035 0.06355 0.06687 Eigenvalues --- 0.07739 0.08286 0.08551 0.09350 0.12785 Eigenvalues --- 0.14879 0.15568 0.15589 0.15981 0.15992 Eigenvalues --- 0.16001 0.16002 0.16002 0.16010 0.16015 Eigenvalues --- 0.16033 0.16062 0.16070 0.16583 0.17107 Eigenvalues --- 0.17987 0.19322 0.20532 0.21963 0.22257 Eigenvalues --- 0.22495 0.22875 0.23197 0.23936 0.24016 Eigenvalues --- 0.24270 0.24448 0.24681 0.24971 0.25092 Eigenvalues --- 0.25190 0.25818 0.25963 0.27219 0.27835 Eigenvalues --- 0.28348 0.29501 0.30035 0.30311 0.31829 Eigenvalues --- 0.32417 0.33172 0.33853 0.34656 0.34941 Eigenvalues --- 0.34985 0.35052 0.35252 0.35434 0.35896 Eigenvalues --- 0.35934 0.35956 0.35986 0.36023 0.36072 Eigenvalues --- 0.36163 0.36305 0.36431 0.36517 0.36821 Eigenvalues --- 0.37542 0.41716 0.42044 0.42301 0.42960 Eigenvalues --- 0.43538 0.44982 0.45538 0.46311 0.46882 Eigenvalues --- 0.47051 0.47401 0.48012 0.48187 0.48327 Eigenvalues --- 0.48594 0.49724 0.50129 0.51470 0.52483 Eigenvalues --- 0.53561 0.53839 0.55872 0.57261 0.61543 Eigenvalues --- 0.65446 0.66749 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.18021439D-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= 8.00441669D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006872 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 0.00000 0.00000 0.00000 2.55475 R4 2.53279 -0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 -0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 -0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 -0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 -0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 -0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 -0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 -0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 -0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 -0.00000 0.00000 0.00000 0.00000 1.86440 A3 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A4 1.91285 -0.00000 0.00000 -0.00000 -0.00000 1.91285 A5 2.26836 -0.00000 0.00000 0.00000 0.00000 2.26836 A6 1.95327 0.00000 0.00000 0.00000 0.00000 1.95327 A7 1.79047 -0.00000 0.00000 -0.00000 -0.00000 1.79047 A8 1.79172 0.00000 0.00000 -0.00000 -0.00000 1.79172 A9 1.87204 0.00000 0.00000 -0.00000 -0.00000 1.87203 A10 1.89699 0.00000 0.00000 0.00000 0.00000 1.89699 A11 1.92939 0.00000 0.00000 0.00000 0.00000 1.92939 A12 1.92145 -0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91219 -0.00000 0.00000 0.00000 0.00000 1.91219 A14 1.93088 0.00000 0.00000 -0.00000 -0.00000 1.93088 A15 1.93906 0.00000 0.00000 -0.00000 -0.00000 1.93906 A16 1.94826 0.00000 0.00000 -0.00000 -0.00000 1.94826 A17 1.85396 -0.00000 0.00000 0.00000 0.00000 1.85396 A18 1.92373 -0.00000 0.00000 -0.00000 -0.00000 1.92373 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.88394 0.00000 0.00000 0.00000 0.00000 1.88394 A21 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A22 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A23 1.88101 -0.00000 0.00000 -0.00000 -0.00000 1.88101 A24 1.89125 0.00000 0.00000 0.00000 0.00000 1.89126 A25 1.95427 -0.00000 0.00000 0.00000 0.00000 1.95428 A26 1.90673 0.00000 0.00000 -0.00000 -0.00000 1.90673 A27 2.13819 -0.00000 0.00000 -0.00000 -0.00000 2.13819 A28 2.11118 0.00000 0.00000 0.00000 0.00000 2.11118 A29 2.03382 0.00000 0.00000 -0.00000 -0.00000 2.03382 A30 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A31 1.93000 -0.00000 0.00000 -0.00000 -0.00000 1.93000 A32 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A33 1.90154 -0.00000 0.00000 0.00000 0.00000 1.90154 A34 1.89801 -0.00000 0.00000 -0.00000 -0.00000 1.89801 A35 1.89487 -0.00000 0.00000 -0.00000 -0.00000 1.89487 A36 1.98688 -0.00000 0.00000 -0.00000 -0.00000 1.98688 A37 2.11701 0.00000 0.00000 0.00000 0.00000 2.11701 A38 2.17928 -0.00000 0.00000 -0.00000 -0.00000 2.17928 A39 2.07532 -0.00000 0.00000 -0.00000 -0.00000 2.07532 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3.13903 -0.00000 0.00000 0.00000 0.00000 3.13903 D120 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D124 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000356 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-3.519707D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747136 -1.563687 2.599363 2 9 0 -3.557650 -0.956685 1.729410 3 9 0 -6.923108 -0.957313 -1.513455 4 8 0 -0.782902 0.324142 -1.209721 5 7 0 -2.191495 1.985877 0.816387 6 7 0 1.565480 -1.040948 0.233167 7 7 0 -1.983755 2.729503 -0.291294 8 7 0 -3.807590 3.454233 0.812077 9 7 0 8.668275 0.759023 -1.745549 10 6 0 -1.504164 -0.181128 -0.113027 11 6 0 -0.862860 -1.542467 0.272664 12 6 0 -1.381638 0.814063 1.060362 13 6 0 -2.968660 -0.393855 -0.487142 14 6 0 -0.774650 -2.470169 -0.935769 15 6 0 0.493718 -1.360385 0.886716 16 6 0 -3.929640 -0.773818 0.442611 17 6 0 -3.407224 -0.212267 -1.795933 18 6 0 2.658700 -0.932209 1.061395 19 6 0 -5.260505 -0.969908 0.133213 20 6 0 -4.733894 -0.398474 -2.159686 21 6 0 -3.287348 2.421155 1.450479 22 6 0 2.399410 -1.179236 2.382295 23 6 0 -5.637010 -0.774517 -1.183408 24 6 0 3.956238 -0.572925 0.480093 25 6 0 -2.977970 3.597064 -0.246028 26 6 0 5.120900 -0.526460 1.254028 27 6 0 4.038307 -0.268135 -0.882570 28 6 0 6.333178 -0.183566 0.688073 29 6 0 5.245868 0.075372 -1.460276 30 6 0 6.402005 0.119814 -0.675930 31 6 0 7.652198 0.472618 -1.265759 32 1 0 -1.515909 -1.984375 1.025800 33 1 0 -0.339451 1.116180 1.146318 34 1 0 -1.706031 0.376720 1.999375 35 1 0 -0.102068 -2.047127 -1.677548 36 1 0 -1.756487 -2.606782 -1.385836 37 1 0 -0.393681 -3.443758 -0.632942 38 1 0 -1.027712 1.260055 -1.300155 39 1 0 -2.679598 0.076376 -2.539454 40 1 0 -5.971666 -1.260360 0.890766 41 1 0 -5.066775 -0.256734 -3.176849 42 1 0 -3.654645 1.967298 2.355619 43 1 0 3.074144 -1.158117 3.220551 44 1 0 -3.100096 4.356513 -0.999948 45 1 0 5.085386 -0.764244 2.307557 46 1 0 3.139072 -0.304075 -1.478870 47 1 0 7.227486 -0.151321 1.293083 48 1 0 5.300281 0.309858 -2.513472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433560 0.000000 3 F 8.724426 4.673594 0.000000 4 O 4.518190 4.240076 6.279849 0.000000 5 N 4.941048 3.370261 6.039759 2.974997 0.000000 6 N 2.557699 5.337818 8.666822 3.075760 4.859699 7 N 5.851935 4.488694 6.283590 2.841007 1.350219 8 N 7.008526 4.512224 5.880160 4.799362 2.183541 9 N 9.328327 12.825453 15.687285 9.476338 11.225119 10 C 3.786408 2.865811 5.650541 1.406505 2.456043 11 C 2.829499 3.118837 6.345016 2.384972 3.809215 12 C 3.543148 2.884130 6.361619 2.398289 1.445178 13 C 4.970127 2.361524 4.124132 2.411468 2.822462 14 C 3.954074 4.139916 6.358144 2.807720 4.993380 15 C 1.743190 4.157727 7.805934 2.976986 4.291013 16 C 5.210346 1.351913 3.580603 3.719903 3.282799 17 C 6.197070 3.606222 3.605042 2.741978 3.624093 18 C 2.533414 6.252188 9.921770 4.310570 5.665655 19 C 6.521214 2.334039 2.340068 4.850461 4.315347 20 C 7.351732 4.101246 2.350015 4.127341 4.583223 21 C 5.785841 3.400098 5.780804 4.212645 1.338818 22 C 1.710243 5.996862 10.106209 5.028900 5.791926 23 C 7.462538 3.583495 1.340296 4.976957 4.846703 24 C 3.971303 7.626702 11.067166 5.110739 6.667472 25 C 6.971801 4.997501 6.157339 4.056974 2.084033 26 C 4.692076 8.702202 12.365384 6.453562 7.744320 27 C 4.963277 8.061954 11.001164 4.868458 6.839405 28 C 6.063136 9.975498 13.460109 7.382275 8.797329 29 C 6.277401 9.420253 12.212831 6.039100 8.009219 30 C 6.748279 10.302390 13.394786 7.207606 8.919498 31 C 8.171021 11.690793 14.647375 8.436593 10.174653 32 H 2.788271 2.391635 6.061392 3.296075 4.032762 33 H 3.236309 3.872153 7.397182 2.524855 2.072509 34 H 3.184838 2.297682 6.429425 3.339645 2.055364 35 H 4.387121 4.973678 6.909501 2.511038 5.181750 36 H 4.820579 3.958759 5.425036 3.093413 5.111901 37 H 3.909467 4.666577 7.042097 3.831610 5.900307 38 H 5.131261 4.526896 6.302215 0.971618 2.522094 39 H 6.390599 4.478995 4.486487 2.329599 3.891800 40 H 6.939281 2.573522 2.603336 5.817728 4.983300 41 H 8.299055 5.180615 2.589143 4.749587 5.407631 42 H 5.648269 2.991859 5.848584 4.864003 2.123768 43 H 2.442402 6.800351 11.063282 6.058153 6.587235 44 H 7.924961 5.990729 6.566267 4.655471 3.121626 45 H 4.420936 8.664489 12.603228 6.927672 7.920843 46 H 4.892848 7.454197 10.083421 3.981078 6.239153 47 H 6.759888 10.823962 14.448723 8.405738 9.670164 48 H 7.098055 9.902986 12.329517 6.221341 8.368017 6 7 8 9 10 6 N 0.000000 7 N 5.204655 0.000000 8 N 7.029344 2.251452 0.000000 9 N 7.589790 10.929931 13.017405 0.000000 10 C 3.206533 2.955260 4.401982 10.345411 0.000000 11 C 2.479902 4.452436 5.824896 10.010623 1.553471 12 C 3.579221 2.420419 3.594076 10.434410 1.543458 13 C 4.636378 3.280817 4.147235 11.761418 1.526421 14 C 2.980820 5.377162 6.881296 10.012604 2.539449 15 C 1.295314 4.924710 6.456576 8.845569 2.526196 16 C 5.505594 4.074106 4.245918 12.878086 2.557918 17 C 5.434312 3.597807 4.517215 12.114604 2.540626 18 C 1.375833 6.065500 7.817669 6.845012 4.390083 19 C 6.827087 4.960135 4.705831 14.160857 3.846155 20 C 6.769094 4.564909 4.953056 13.458434 3.829779 21 C 6.084237 2.197318 1.321158 12.486561 3.520820 22 C 2.309396 6.452786 7.903256 7.752071 4.739276 23 C 7.345307 5.140068 5.021062 14.398226 4.310248 24 C 2.448621 6.839926 8.752442 5.378741 5.506477 25 C 6.510278 1.320293 1.352131 12.080483 4.057651 26 C 3.734684 7.966520 9.785662 4.820145 6.773446 27 C 2.820813 6.752827 8.847935 4.820414 5.596316 28 C 4.865489 8.866595 10.774235 3.501952 7.878178 29 C 4.202282 7.789633 9.927003 3.501661 6.887946 30 C 5.056264 8.790870 10.842894 2.586243 7.931894 31 C 6.448705 9.944581 12.022236 1.159586 9.251764 32 H 3.318626 4.916733 5.905585 10.905238 2.132783 33 H 3.019240 2.715377 4.195974 9.467291 2.150701 34 H 3.978952 3.295434 3.911178 11.036161 2.194126 35 H 2.728359 5.317766 7.084778 9.208584 2.809901 36 H 4.013536 5.452120 6.765630 10.960552 2.750910 37 H 3.218999 6.383903 7.831037 10.050886 3.485432 38 H 3.790822 2.022646 4.123550 9.719134 1.926989 39 H 5.191967 3.546478 4.890302 11.396074 2.708413 40 H 7.568959 5.763654 5.188141 15.011860 4.704351 41 H 7.498667 5.171949 5.591811 13.846732 4.699460 42 H 6.387805 3.221642 2.148695 13.043537 3.915932 43 H 3.348770 7.282101 8.627444 7.722168 5.747013 44 H 7.240218 2.096561 2.144317 12.328520 4.891198 45 H 4.095046 8.302593 9.955754 5.620063 7.044248 46 H 2.439313 6.070938 8.223712 5.636788 4.841516 47 H 5.828651 9.780408 11.619135 3.483947 8.844193 48 H 4.828814 7.990616 10.193120 3.483510 7.232128 11 12 13 14 15 11 C 0.000000 12 C 2.538274 0.000000 13 C 2.516150 2.524376 0.000000 14 C 1.526015 3.890907 3.053854 0.000000 15 C 1.500173 2.876690 3.848341 2.482303 0.000000 16 C 3.166203 3.065175 1.390071 3.838164 4.484126 17 C 3.538689 3.648942 1.392210 3.573298 4.871564 18 C 3.660040 4.401568 5.861311 4.259328 2.213818 19 C 4.436953 4.368956 2.443202 4.849372 5.816471 20 C 4.712744 4.803809 2.431764 4.633089 6.126481 21 C 4.793296 2.523225 3.432232 5.994404 5.377205 22 C 3.901908 4.474044 6.137317 4.769770 2.429245 23 C 5.049990 5.066190 2.783843 5.155493 6.497268 24 C 4.920035 5.545572 6.994413 5.290132 3.574140 25 C 5.581891 3.464105 3.998206 6.491662 6.157275 26 C 6.148230 6.642102 8.275883 6.582607 4.716053 27 C 5.194221 5.858493 7.019242 5.293046 4.109439 28 C 7.334994 7.787955 9.378141 7.641114 5.960172 29 C 6.552636 7.129033 8.285265 6.557554 5.491146 30 C 7.512741 8.005111 9.386632 7.634127 6.288140 31 C 8.884454 9.334753 10.684551 8.932001 7.696550 32 H 1.090399 2.801871 2.632344 2.152490 2.108865 33 H 2.847039 1.088493 3.444000 4.169698 2.625822 34 H 2.715833 1.085470 2.893231 4.193723 3.015700 35 H 2.153326 4.161714 3.516777 1.086999 2.720666 36 H 2.163783 4.222154 2.678444 1.088682 3.432407 37 H 2.157581 4.687471 3.994206 1.088447 2.727138 38 H 3.217929 2.428212 2.676506 3.756513 3.736825 39 H 3.718763 3.897122 2.125243 3.561674 4.885986 40 H 5.153788 5.039876 3.415774 5.639933 6.466160 41 H 5.587947 5.716713 3.414003 5.323916 6.974934 42 H 4.944817 2.859056 3.758578 6.230467 5.517252 43 H 4.933333 5.330095 7.130678 5.814610 3.485154 44 H 6.436050 4.443752 4.779774 7.212171 7.011272 45 H 6.334671 6.772662 8.533182 6.911539 4.843304 46 H 4.540589 5.304220 6.188374 4.506011 3.702659 47 H 8.272258 8.666208 10.353232 8.624327 6.853510 48 H 7.012701 7.594377 8.542634 6.864581 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619229 6.743744 0.000000 19 C 1.380356 2.780337 7.973503 0.000000 20 C 2.749483 1.388180 8.081503 2.420999 0.000000 21 C 3.411185 4.181922 6.837538 4.138580 4.803758 22 C 6.632013 7.218699 1.368586 7.986018 8.492538 23 C 2.357765 2.379760 8.595511 1.383266 1.382079 24 C 7.888525 7.715630 1.466493 9.231808 9.083901 25 C 4.525981 4.134908 7.348178 5.119670 4.765467 26 C 9.090206 9.062554 2.502832 10.451146 10.430091 27 C 8.093207 7.501553 2.474532 9.380416 8.865638 28 C 10.282707 10.052191 3.768504 11.633559 11.429611 29 C 9.409146 8.664376 3.750664 10.677813 10.015456 30 C 10.430369 9.878546 4.258801 11.741225 11.246262 31 C 11.773321 11.093285 5.685438 13.068125 12.448823 32 H 2.762544 3.831399 4.305309 3.980936 4.797690 33 H 4.117857 4.453408 3.632082 5.440121 5.703943 34 H 2.948166 4.200634 4.652309 4.234413 5.202563 35 H 4.557049 3.782167 4.045577 5.572138 4.940074 36 H 3.380173 2.937145 5.318553 4.155119 3.786875 37 H 4.559429 4.569084 4.300661 5.512976 5.517440 38 H 3.949058 2.841761 4.896179 4.994379 4.150338 39 H 3.343374 1.079620 6.517728 3.859915 2.142392 40 H 2.146494 3.859172 8.638288 1.078888 3.402966 41 H 3.828962 2.159402 8.837531 3.391557 1.079593 42 H 3.353944 4.695435 7.066858 4.018092 5.210531 43 H 7.544377 8.250327 2.210336 8.890077 9.512596 44 H 5.393461 4.647760 8.086003 5.858514 5.159864 45 H 9.205911 9.448161 2.733119 10.573909 10.793902 46 H 7.340261 6.554613 2.660499 8.578755 7.902912 47 H 11.206795 11.074422 4.640827 12.568426 12.452202 48 H 9.752139 8.752607 4.615231 10.962342 10.065365 21 22 23 24 25 21 C 0.000000 22 C 6.794874 0.000000 23 C 4.761364 8.801254 0.000000 24 C 7.897829 2.531738 9.738495 0.000000 25 C 2.087250 7.657502 5.201912 8.123995 0.000000 26 C 8.912108 3.017550 11.033370 1.399133 9.211152 27 C 8.144975 3.765027 9.693229 1.398743 8.035738 28 C 9.996017 4.397303 12.130006 2.417581 10.092729 29 C 9.316166 4.943856 10.919523 2.418359 9.028190 30 C 10.183386 5.202022 12.082849 2.792499 10.012993 31 C 11.438899 6.605202 13.347852 4.219156 11.126656 32 H 4.767288 4.221143 4.829889 5.677533 5.908268 33 H 3.238143 3.781261 6.088225 4.663677 3.880102 34 H 2.642265 4.407070 5.187297 5.938968 4.126776 35 H 6.316336 4.846952 5.700815 4.826855 6.494378 36 H 5.972300 5.788624 4.296118 6.344564 6.424865 37 H 6.863756 4.692662 5.909345 5.329383 7.510088 38 H 3.744342 5.590683 5.039717 5.600790 3.221227 39 H 4.667645 7.183069 3.362910 7.319397 4.212371 40 H 4.590468 8.503302 2.156441 9.960146 5.817997 41 H 5.634679 9.354091 2.137071 9.741046 5.273004 42 H 1.077113 6.822973 4.896125 8.239895 3.143660 43 H 7.510854 1.076284 9.768635 2.937797 8.441387 44 H 3.128142 8.504625 5.726872 8.733942 1.077067 45 H 8.999113 2.718874 11.276379 2.156666 9.516277 46 H 7.570128 4.027604 8.793647 2.139527 7.359143 47 H 10.826087 5.055029 13.115512 3.397024 10.980464 48 H 9.691122 5.882260 11.071101 3.398115 9.191108 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798885 6.118552 8.060095 7.492980 8.367608 33 H 5.703096 5.019710 6.813465 6.250872 7.054117 34 H 6.926634 6.459014 8.164699 7.771029 8.541868 35 H 6.179479 4.575971 7.105027 5.757832 6.928336 36 H 7.654742 6.269145 8.695731 7.498831 8.631297 37 H 6.517813 5.457968 7.591085 6.698751 7.673477 38 H 6.893541 5.307946 7.760141 6.386463 7.542579 39 H 8.694923 6.927784 9.576775 7.998601 9.270929 40 H 11.122751 10.214147 12.353532 11.538832 12.548592 41 H 11.112792 9.389695 12.037521 10.459805 11.744331 42 H 9.189261 8.640865 10.351982 9.867095 10.664882 43 H 2.907819 4.307816 4.240813 5.305471 5.281130 44 H 9.823880 8.506347 10.604168 9.391229 10.408868 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861667 2.140774 3.386905 47 H 2.140084 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141610 3.400034 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764335 0.000000 33 H 8.372499 3.318436 0.000000 34 H 9.911950 2.561008 1.772582 0.000000 35 H 8.163781 3.051389 4.247008 4.686949 0.000000 36 H 9.900529 2.502250 4.720195 4.512592 1.770709 37 H 8.970765 2.478028 4.895073 4.821556 1.768281 38 H 8.715622 4.021782 2.545512 3.482427 3.454952 39 H 10.417548 4.279241 4.488028 4.651775 3.449029 40 H 13.901924 4.516215 6.118422 4.701562 6.455030 41 H 12.882410 5.766772 6.551508 6.203963 5.486504 42 H 11.966334 4.685972 3.630058 2.540462 6.708416 43 H 6.613989 5.154438 4.596467 5.166921 5.905086 44 H 11.435345 6.842527 4.767324 5.174757 7.103092 45 H 4.570223 6.834378 5.857758 6.893484 6.666074 46 H 4.584427 5.546677 4.583542 6.003057 3.685470 47 H 2.667837 8.937477 7.673764 8.976938 8.132718 48 H 2.667356 8.015635 6.771322 8.334187 5.953110 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935846 4.793018 0.000000 39 H 3.063055 4.609939 2.380270 0.000000 40 H 4.976294 6.180843 5.966181 4.938723 0.000000 41 H 4.437169 6.202128 4.704962 2.493161 4.286209 42 H 6.206746 6.988913 4.556935 5.337420 4.234638 43 H 6.830259 5.665632 6.565787 8.234512 9.341576 44 H 7.102231 8.264599 3.738042 4.567984 6.585589 45 H 7.990452 6.771006 7.381283 9.192124 11.158487 46 H 5.410879 4.801411 4.454271 5.926761 9.462304 47 H 9.691113 8.522436 8.767278 10.624994 13.251772 48 H 7.718570 7.074406 6.512949 7.983336 11.879024 41 42 43 44 45 41 H 0.000000 42 H 6.127694 0.000000 43 H 10.392969 7.469467 0.000000 44 H 5.467063 4.156406 9.292202 0.000000 45 H 11.550007 9.157062 2.243610 10.206070 0.000000 46 H 8.379815 8.125087 4.776836 7.802414 4.282164 47 H 13.082060 11.137249 4.688179 11.499458 2.448147 48 H 10.403699 10.326948 6.323738 9.446296 4.943905 46 47 48 46 H 0.000000 47 H 4.941881 0.000000 48 H 2.473487 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901116 0.0620176 0.0603136 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3296354986 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2898200086 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.chk" B after Tr= 0.000001 -0.000005 -0.000003 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2366. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3632 238. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2366. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3100 590. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000373 -0.000002932 -0.000002199 2 9 0.000000228 -0.000003265 -0.000000852 3 9 0.000000245 0.000000062 -0.000000440 4 8 -0.000000228 0.000001421 0.000000573 5 7 -0.000000189 -0.000001572 0.000003026 6 7 0.000000503 0.000000358 -0.000001404 7 7 -0.000000999 -0.000000605 0.000003712 8 7 -0.000000223 -0.000001639 0.000005344 9 7 -0.000000506 0.000004904 0.000000312 10 6 0.000000145 -0.000000356 0.000000078 11 6 0.000000308 -0.000000446 -0.000001802 12 6 -0.000000084 -0.000001360 0.000001626 13 6 -0.000000035 -0.000000114 -0.000000387 14 6 0.000000603 0.000000798 -0.000003215 15 6 0.000000542 -0.000001418 -0.000001519 16 6 0.000000012 -0.000001798 -0.000000250 17 6 -0.000000054 0.000001382 0.000000200 18 6 -0.000000104 -0.000000523 -0.000001362 19 6 0.000000516 -0.000001617 -0.000000560 20 6 -0.000000151 0.000001466 0.000000080 21 6 -0.000000946 -0.000003500 0.000003420 22 6 0.000000823 -0.000002890 -0.000001521 23 6 -0.000000094 0.000000020 -0.000000728 24 6 0.000000396 0.000000541 -0.000000935 25 6 -0.000001580 -0.000000543 0.000005176 26 6 0.000000345 -0.000000252 -0.000001024 27 6 -0.000000059 0.000002379 -0.000000865 28 6 -0.000000017 0.000000836 -0.000000548 29 6 -0.000000217 0.000003393 -0.000000081 30 6 -0.000000115 0.000002850 -0.000000455 31 6 -0.000000169 0.000003609 0.000000261 32 1 0.000000637 -0.000001809 -0.000002353 33 1 -0.000000223 -0.000001649 0.000001713 34 1 0.000000062 -0.000003257 0.000000622 35 1 0.000000414 0.000002248 -0.000002586 36 1 0.000000614 0.000001358 -0.000003157 37 1 0.000000877 0.000000770 -0.000004412 38 1 -0.000000534 0.000001422 0.000001894 39 1 -0.000000246 0.000002599 0.000000509 40 1 0.000000371 -0.000002869 -0.000001020 41 1 -0.000000261 0.000002778 0.000000222 42 1 -0.000000425 -0.000004200 0.000003034 43 1 0.000000648 -0.000003448 -0.000001774 44 1 -0.000001284 0.000000454 0.000006161 45 1 0.000000357 -0.000001645 -0.000001333 46 1 -0.000000085 0.000002851 -0.000000502 47 1 0.000000155 0.000000326 -0.000000725 48 1 -0.000000345 0.000004886 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006161 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000434 RMS 0.000000116 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= -5.00D-11 DEPred=-3.52D-11 R= 1.42D+00 Trust test= 1.42D+00 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00083 0.00247 0.00335 0.00387 0.00639 Eigenvalues --- 0.00786 0.00981 0.01229 0.01399 0.01606 Eigenvalues --- 0.01724 0.01868 0.01922 0.02113 0.02121 Eigenvalues --- 0.02179 0.02180 0.02192 0.02222 0.02229 Eigenvalues --- 0.02235 0.02241 0.02256 0.02264 0.02284 Eigenvalues --- 0.02294 0.02316 0.02320 0.02332 0.02454 Eigenvalues --- 0.02493 0.02537 0.03191 0.03515 0.03923 Eigenvalues --- 0.04932 0.05025 0.05192 0.05291 0.05564 Eigenvalues --- 0.05667 0.05745 0.06032 0.06358 0.06649 Eigenvalues --- 0.07688 0.08277 0.08512 0.09340 0.12737 Eigenvalues --- 0.14651 0.15463 0.15595 0.15982 0.15992 Eigenvalues --- 0.16000 0.16001 0.16002 0.16009 0.16014 Eigenvalues --- 0.16032 0.16057 0.16067 0.16528 0.17127 Eigenvalues --- 0.17951 0.19334 0.20494 0.21936 0.22159 Eigenvalues --- 0.22409 0.22830 0.23094 0.23843 0.23973 Eigenvalues --- 0.24212 0.24453 0.24686 0.24968 0.25095 Eigenvalues --- 0.25180 0.25820 0.25937 0.27084 0.27785 Eigenvalues --- 0.28291 0.29503 0.29878 0.30155 0.31953 Eigenvalues --- 0.32345 0.33118 0.33763 0.34651 0.34938 Eigenvalues --- 0.34984 0.35043 0.35244 0.35428 0.35874 Eigenvalues --- 0.35933 0.35951 0.35985 0.36024 0.36070 Eigenvalues --- 0.36155 0.36294 0.36435 0.36507 0.36785 Eigenvalues --- 0.37550 0.41652 0.42082 0.42287 0.42967 Eigenvalues --- 0.43533 0.44824 0.45449 0.46288 0.46641 Eigenvalues --- 0.47008 0.47415 0.47960 0.48172 0.48319 Eigenvalues --- 0.48549 0.49704 0.49880 0.51420 0.52464 Eigenvalues --- 0.53527 0.53836 0.55897 0.57256 0.61361 Eigenvalues --- 0.65424 0.66837 1.28742 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-2.98390694D-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= 8.30244715D-04 Quartic linear search produced a step of -0.23901. Iteration 1 RMS(Cart)= 0.00003083 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 -0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55475 -0.00000 -0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 0.00000 0.00000 -0.00000 0.00000 2.65791 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 -0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 -0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 -0.00000 -0.00000 0.00000 -0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 -0.00000 -0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 -0.00000 -0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 -0.00000 -0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 -0.00000 -0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 -0.00000 -0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 -0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 0.00000 -0.00000 0.00000 2.05413 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 -0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 -0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 -0.00000 -0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 -0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 0.00000 -0.00000 0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 -0.00000 -0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 -0.00000 -0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 0.00000 0.00000 0.00000 0.00000 2.64378 R48 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69599 -0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 0.00000 0.00000 0.00000 0.00000 1.56033 A2 1.86440 -0.00000 -0.00000 -0.00000 -0.00000 1.86440 A3 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A4 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A5 2.26836 -0.00000 -0.00000 -0.00000 -0.00000 2.26836 A6 1.95327 -0.00000 -0.00000 -0.00000 -0.00000 1.95327 A7 1.79047 -0.00000 0.00000 -0.00000 -0.00000 1.79047 A8 1.79172 0.00000 0.00000 0.00000 0.00000 1.79172 A9 1.87203 -0.00000 0.00000 -0.00000 -0.00000 1.87203 A10 1.89699 -0.00000 -0.00000 -0.00000 -0.00000 1.89699 A11 1.92939 -0.00000 -0.00000 -0.00000 -0.00000 1.92939 A12 1.92145 0.00000 -0.00000 0.00000 0.00000 1.92145 A13 1.91219 0.00000 -0.00000 0.00000 0.00000 1.91219 A14 1.93088 0.00000 0.00000 -0.00000 0.00000 1.93088 A15 1.93906 -0.00000 0.00000 -0.00000 -0.00000 1.93905 A16 1.94826 -0.00000 0.00000 0.00000 0.00000 1.94826 A17 1.85396 0.00000 -0.00000 0.00000 0.00000 1.85396 A18 1.92373 0.00000 0.00000 0.00000 0.00000 1.92373 A19 1.91261 -0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.88394 -0.00000 -0.00000 -0.00000 -0.00000 1.88394 A21 1.92835 -0.00000 -0.00000 -0.00000 -0.00000 1.92835 A22 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A23 1.88101 0.00000 0.00000 0.00000 0.00000 1.88101 A24 1.89126 -0.00000 -0.00000 0.00000 -0.00000 1.89126 A25 1.95428 0.00000 -0.00000 -0.00000 -0.00000 1.95427 A26 1.90673 -0.00000 0.00000 0.00000 0.00000 1.90673 A27 2.13819 0.00000 0.00000 0.00000 0.00000 2.13819 A28 2.11118 -0.00000 -0.00000 -0.00000 -0.00000 2.11118 A29 2.03382 -0.00000 0.00000 0.00000 0.00000 2.03382 A30 1.91725 -0.00000 -0.00000 -0.00000 -0.00000 1.91725 A31 1.93000 -0.00000 0.00000 -0.00000 -0.00000 1.93000 A32 1.92164 -0.00000 -0.00000 -0.00000 -0.00000 1.92164 A33 1.90154 0.00000 -0.00000 0.00000 0.00000 1.90154 A34 1.89801 0.00000 0.00000 0.00000 0.00000 1.89801 A35 1.89487 0.00000 0.00000 0.00000 0.00000 1.89487 A36 1.98688 0.00000 0.00000 0.00000 0.00000 1.98688 A37 2.11701 -0.00000 -0.00000 -0.00000 -0.00000 2.11701 A38 2.17928 0.00000 0.00000 0.00000 0.00000 2.17928 A39 2.07532 0.00000 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0.00000 0.00000 -0.00000 0.00000 -2.91571 D47 1.26331 0.00000 0.00000 0.00000 0.00000 1.26331 D48 -3.04026 0.00000 0.00000 0.00000 0.00000 -3.04026 D49 0.10091 0.00000 0.00000 -0.00000 0.00000 0.10092 D50 1.18348 0.00000 0.00000 0.00000 0.00001 1.18349 D51 -1.95853 0.00000 0.00000 0.00000 0.00000 -1.95852 D52 -0.93804 0.00000 0.00000 0.00000 0.00000 -0.93803 D53 2.20314 0.00000 0.00000 -0.00000 0.00000 2.20314 D54 1.12637 -0.00000 0.00000 -0.00001 -0.00000 1.12636 D55 -0.97307 -0.00000 0.00000 -0.00001 -0.00000 -0.97307 D56 -3.06704 -0.00000 0.00000 -0.00001 -0.00000 -3.06704 D57 -1.04261 -0.00000 0.00000 -0.00001 -0.00000 -1.04261 D58 3.14114 -0.00000 0.00000 -0.00001 -0.00000 3.14114 D59 1.04717 -0.00000 0.00000 -0.00001 -0.00000 1.04717 D60 -3.11349 0.00000 0.00000 -0.00000 -0.00000 -3.11349 D61 1.07026 0.00000 0.00000 -0.00000 -0.00000 1.07025 D62 -1.02371 0.00000 0.00000 -0.00000 -0.00000 -1.02371 D63 1.84447 0.00000 0.00001 -0.00002 -0.00001 1.84447 D64 -1.29121 0.00000 0.00001 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0.00000 -3.14060 D83 3.13587 0.00000 0.00000 0.00000 0.00000 3.13587 D84 -0.00559 -0.00000 0.00000 -0.00000 -0.00000 -0.00559 D85 0.00359 -0.00000 -0.00000 -0.00001 -0.00001 0.00358 D86 -3.13963 -0.00000 0.00000 -0.00001 -0.00001 -3.13964 D87 -3.13976 -0.00000 -0.00000 -0.00000 -0.00000 -3.13976 D88 0.00021 -0.00000 -0.00000 -0.00000 -0.00000 0.00021 D89 -3.07211 0.00000 0.00001 -0.00006 -0.00005 -3.07217 D90 0.06917 0.00000 0.00001 -0.00006 -0.00005 0.06912 D91 0.07130 0.00000 0.00001 -0.00006 -0.00006 0.07124 D92 -3.07060 0.00000 0.00001 -0.00006 -0.00005 -3.07065 D93 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D94 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D95 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D96 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13968 -0.00000 -0.00000 -0.00000 -0.00000 3.13968 D98 -0.00090 -0.00000 -0.00000 -0.00000 -0.00000 -0.00090 D99 -0.00204 -0.00000 -0.00000 0.00000 0.00000 -0.00204 D100 3.14057 0.00000 -0.00000 0.00000 0.00000 3.14057 D101 -3.13968 0.00000 0.00000 -0.00000 0.00000 -3.13968 D102 0.00713 0.00000 0.00000 -0.00001 -0.00000 0.00712 D103 0.00222 0.00000 0.00000 -0.00000 -0.00000 0.00221 D104 -3.13416 -0.00000 0.00000 -0.00001 -0.00001 -3.13416 D105 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D106 0.00051 -0.00000 -0.00000 0.00000 0.00000 0.00051 D107 -0.00138 -0.00000 -0.00000 0.00000 0.00000 -0.00138 D108 -3.14139 0.00000 -0.00000 0.00000 0.00000 -3.14138 D109 -0.00166 0.00000 -0.00000 0.00000 0.00000 -0.00166 D110 -3.14043 -0.00000 -0.00000 -0.00000 -0.00000 -3.14043 D111 3.13478 0.00000 -0.00000 0.00001 0.00001 3.13479 D112 -0.00398 0.00000 -0.00000 0.00000 0.00000 -0.00398 D113 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D114 -3.14101 0.00000 0.00000 -0.00000 0.00000 -3.14101 D115 3.13999 -0.00000 -0.00000 -0.00000 -0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D119 3.13903 0.00000 -0.00000 0.00000 0.00000 3.13903 D120 -0.00116 -0.00000 -0.00000 0.00000 0.00000 -0.00116 D121 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 -0.00000 -0.00000 0.00000 0.00000 -0.00141 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 0.000031 0.000004 NO Predicted change in Energy=-6.255033D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747133 -1.563691 2.599352 2 9 0 -3.557653 -0.956684 1.729410 3 9 0 -6.923114 -0.957300 -1.513452 4 8 0 -0.782907 0.324147 -1.209724 5 7 0 -2.191495 1.985872 0.816394 6 7 0 1.565481 -1.040952 0.233158 7 7 0 -1.983768 2.729496 -0.291290 8 7 0 -3.807581 3.454237 0.812109 9 7 0 8.668281 0.759029 -1.745538 10 6 0 -1.504166 -0.181129 -0.113031 11 6 0 -0.862860 -1.542469 0.272652 12 6 0 -1.381636 0.814059 1.060363 13 6 0 -2.968663 -0.393853 -0.487143 14 6 0 -0.774650 -2.470163 -0.935787 15 6 0 0.493719 -1.360389 0.886704 16 6 0 -3.929643 -0.773815 0.442612 17 6 0 -3.407229 -0.212262 -1.795933 18 6 0 2.658700 -0.932215 1.061387 19 6 0 -5.260509 -0.969901 0.133214 20 6 0 -4.733899 -0.398467 -2.159685 21 6 0 -3.287340 2.421151 1.450499 22 6 0 2.399409 -1.179249 2.382285 23 6 0 -5.637015 -0.774508 -1.183407 24 6 0 3.956240 -0.572930 0.480089 25 6 0 -2.977977 3.597062 -0.246010 26 6 0 5.120889 -0.526407 1.254041 27 6 0 4.038324 -0.268194 -0.882585 28 6 0 6.333168 -0.183513 0.688090 29 6 0 5.245886 0.075313 -1.460286 30 6 0 6.402011 0.119811 -0.675925 31 6 0 7.652205 0.472618 -1.265750 32 1 0 -1.515907 -1.984382 1.025787 33 1 0 -0.339449 1.116175 1.146316 34 1 0 -1.706026 0.376710 1.999374 35 1 0 -0.102073 -2.047113 -1.677565 36 1 0 -1.756488 -2.606777 -1.385851 37 1 0 -0.393677 -3.443752 -0.632968 38 1 0 -1.027719 1.260059 -1.300154 39 1 0 -2.679601 0.076379 -2.539454 40 1 0 -5.971670 -1.260351 0.890767 41 1 0 -5.066781 -0.256725 -3.176848 42 1 0 -3.654628 1.967296 2.355644 43 1 0 3.074144 -1.158139 3.220542 44 1 0 -3.100109 4.356513 -0.999927 45 1 0 5.085363 -0.764141 2.307581 46 1 0 3.139099 -0.304176 -1.478897 47 1 0 7.227467 -0.151222 1.293113 48 1 0 5.300311 0.309757 -2.513492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433559 0.000000 3 F 8.724422 4.673594 0.000000 4 O 4.518187 4.240078 6.279848 0.000000 5 N 4.941039 3.370255 6.039756 2.974997 0.000000 6 N 2.557699 5.337826 8.666827 3.075765 4.859701 7 N 5.851930 4.488682 6.283573 2.841002 1.350219 8 N 7.008514 4.512220 5.880173 4.799367 2.183541 9 N 9.328327 12.825460 15.687296 9.476348 11.225123 10 C 3.786402 2.865813 5.650541 1.406505 2.456042 11 C 2.829498 3.118846 6.345019 2.384971 3.809214 12 C 3.543140 2.884130 6.361620 2.398288 1.445177 13 C 4.970122 2.361524 4.124132 2.411468 2.822461 14 C 3.954076 4.139928 6.358149 2.807717 4.993379 15 C 1.743190 4.157734 7.805936 2.976987 4.291011 16 C 5.210342 1.351913 3.580603 3.719903 3.282795 17 C 6.197065 3.606222 3.605042 2.741977 3.624094 18 C 2.533414 6.252192 9.921773 4.310575 5.665655 19 C 6.521211 2.334039 2.340068 4.850460 4.315342 20 C 7.351727 4.101246 2.350015 4.127340 4.583223 21 C 5.785828 3.400093 5.780812 4.212648 1.338818 22 C 1.710243 5.996864 10.106209 5.028904 5.791926 23 C 7.462534 3.583495 1.340296 4.976957 4.846701 24 C 3.971304 7.626707 11.067171 5.110747 6.667474 25 C 6.971794 4.997490 6.157331 4.056976 2.084033 26 C 4.692074 8.702196 12.365383 6.453556 7.744291 27 C 4.963279 8.061973 11.001181 4.868486 6.839444 28 C 6.063135 9.975495 13.460110 7.382273 8.797305 29 C 6.277402 9.420270 12.212849 6.039127 8.009254 30 C 6.748279 10.302398 13.394797 7.207617 8.919504 31 C 8.171021 11.690800 14.647387 8.436605 10.174659 32 H 2.788268 2.391647 6.061395 3.296075 4.032763 33 H 3.236303 3.872154 7.397182 2.524855 2.072509 34 H 3.184826 2.297682 6.429427 3.339644 2.055364 35 H 4.387125 4.973686 6.909502 2.511032 5.181745 36 H 4.820579 3.958770 5.425042 3.093412 5.111902 37 H 3.909471 4.666593 7.042105 3.831607 5.900306 38 H 5.131258 4.526895 6.302210 0.971618 2.522093 39 H 6.390592 4.478995 4.486487 2.329596 3.891803 40 H 6.939279 2.573522 2.603335 5.817728 4.983294 41 H 8.299051 5.180616 2.589144 4.749586 5.407633 42 H 5.648253 2.991861 5.848604 4.864007 2.123768 43 H 2.442403 6.800353 11.063282 6.058158 6.587237 44 H 7.924954 5.990717 6.566254 4.655471 3.121625 45 H 4.420934 8.664473 12.603219 6.927655 7.920787 46 H 4.892851 7.454226 10.083446 3.981127 6.239224 47 H 6.759886 10.823952 14.448720 8.405728 9.670123 48 H 7.098057 9.903011 12.329543 6.221379 8.368074 6 7 8 9 10 6 N 0.000000 7 N 5.204660 0.000000 8 N 7.029346 2.251452 0.000000 9 N 7.589791 10.929946 13.017406 0.000000 10 C 3.206536 2.955255 4.401987 10.345417 0.000000 11 C 2.479903 4.452432 5.824900 10.010626 1.553471 12 C 3.579222 2.420419 3.594076 10.434412 1.543458 13 C 4.636381 3.280805 4.147244 11.761427 1.526422 14 C 2.980820 5.377155 6.881303 10.012608 2.539449 15 C 1.295314 4.924710 6.456576 8.845570 2.526197 16 C 5.505599 4.074092 4.245922 12.878094 2.557920 17 C 5.434315 3.597796 4.517232 12.114615 2.540626 18 C 1.375833 6.065507 7.817666 6.845013 4.390084 19 C 6.827092 4.960118 4.705836 14.160865 3.846156 20 C 6.769097 4.564896 4.953075 13.458446 3.829779 21 C 6.084238 2.197318 1.321158 12.486560 3.520823 22 C 2.309396 6.452793 7.903251 7.752071 4.739277 23 C 7.345311 5.140052 5.021075 14.398237 4.310249 24 C 2.448621 6.839937 8.752442 5.378742 5.506481 25 C 6.510283 1.320293 1.352130 12.080495 4.057651 26 C 3.734686 7.966498 9.785623 4.820146 6.773437 27 C 2.820813 6.752878 8.847978 4.820413 5.596337 28 C 4.865491 8.866579 10.774201 3.501954 7.878173 29 C 4.202283 7.789681 9.927043 3.501660 6.887965 30 C 5.056266 8.790886 10.842897 2.586243 7.931901 31 C 6.448707 9.944599 12.022240 1.159586 9.251771 32 H 3.318626 4.916730 5.905591 10.905239 2.132784 33 H 3.019240 2.715382 4.195971 9.467290 2.150701 34 H 3.978950 3.295434 3.911177 11.036158 2.194125 35 H 2.728362 5.317756 7.084781 9.208592 2.809899 36 H 4.013537 5.452113 6.765641 10.960558 2.750911 37 H 3.218994 6.383896 7.831044 10.050884 3.485431 38 H 3.790829 2.022642 4.123555 9.719147 1.926989 39 H 5.191968 3.546471 4.890321 11.396085 2.708411 40 H 7.568966 5.763637 5.188141 15.011868 4.704352 41 H 7.498670 5.171937 5.591833 13.846745 4.699460 42 H 6.387804 3.221642 2.148695 13.043530 3.915938 43 H 3.348770 7.282111 8.627440 7.722166 5.747015 44 H 7.240225 2.096561 2.144317 12.328537 4.891197 45 H 4.095049 8.302544 9.955683 5.620064 7.044229 46 H 2.439312 6.071025 8.223791 5.636787 4.841553 47 H 5.828654 9.780374 11.619079 3.483949 8.844181 48 H 4.828815 7.990690 10.193188 3.483507 7.232156 11 12 13 14 15 11 C 0.000000 12 C 2.538274 0.000000 13 C 2.516150 2.524377 0.000000 14 C 1.526015 3.890907 3.053856 0.000000 15 C 1.500173 2.876689 3.848342 2.482303 0.000000 16 C 3.166208 3.065175 1.390071 3.838171 4.484129 17 C 3.538687 3.648943 1.392209 3.573295 4.871564 18 C 3.660041 4.401567 5.861313 4.259329 2.213818 19 C 4.436958 4.368956 2.443201 4.849379 5.816474 20 C 4.712743 4.803810 2.431764 4.633088 6.126481 21 C 4.793298 2.523224 3.432238 5.994408 5.377204 22 C 3.901907 4.474043 6.137317 4.769771 2.429245 23 C 5.049993 5.066191 2.783843 5.155497 6.497270 24 C 4.920037 5.545573 6.994418 5.290134 3.574141 25 C 5.581891 3.464105 3.998204 6.491661 6.157275 26 C 6.148232 6.642077 8.275877 6.582622 4.716054 27 C 5.194223 5.858522 7.019261 5.293034 4.109440 28 C 7.334997 7.787936 9.378138 7.641127 5.960173 29 C 6.552639 7.129058 8.285285 6.557546 5.491148 30 C 7.512744 8.005113 9.386641 7.634131 6.288141 31 C 8.884458 9.334756 10.684561 8.932005 7.696551 32 H 1.090399 2.801874 2.632345 2.152491 2.108864 33 H 2.847039 1.088493 3.444000 4.169696 2.625821 34 H 2.715832 1.085470 2.893231 4.193723 3.015696 35 H 2.153326 4.161710 3.516776 1.086999 2.720668 36 H 2.163783 4.222155 2.678447 1.088682 3.432408 37 H 2.157582 4.687471 3.994209 1.088447 2.727136 38 H 3.217928 2.428212 2.676504 3.756509 3.736827 39 H 3.718758 3.897123 2.125242 3.561666 4.885983 40 H 5.153795 5.039876 3.415774 5.639944 6.466164 41 H 5.587946 5.716715 3.414003 5.323913 6.974933 42 H 4.944822 2.859056 3.758591 6.230476 5.517250 43 H 4.933332 5.330095 7.130679 5.814610 3.485154 44 H 6.436049 4.443752 4.779770 7.212169 7.011273 45 H 6.334674 6.772618 8.533167 6.911563 4.843305 46 H 4.540591 5.304275 6.188406 4.505984 3.702660 47 H 8.272261 8.666175 10.353224 8.624347 6.853511 48 H 7.012704 7.594417 8.542663 6.864565 6.119971 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619232 6.743746 0.000000 19 C 1.380356 2.780337 7.973506 0.000000 20 C 2.749484 1.388180 8.081505 2.420999 0.000000 21 C 3.411187 4.181933 6.837533 4.138584 4.803770 22 C 6.632014 7.218699 1.368586 7.986019 8.492538 23 C 2.357765 2.379759 8.595514 1.383266 1.382079 24 C 7.888530 7.715635 1.466494 9.231813 9.083907 25 C 4.525973 4.134909 7.348181 5.119659 4.765466 26 C 9.090201 9.062550 2.502832 10.451142 10.430088 27 C 8.093225 7.501572 2.474533 9.380434 8.865656 28 C 10.282704 10.052190 3.768504 11.633557 11.429611 29 C 9.409164 8.664396 3.750665 10.677830 10.015476 30 C 10.430377 9.878556 4.258802 11.741233 11.246273 31 C 11.773330 11.093297 5.685439 13.068135 12.448835 32 H 2.762550 3.831398 4.305307 3.980942 4.797690 33 H 4.117858 4.453409 3.632081 5.440121 5.703944 34 H 2.948167 4.200635 4.652304 4.234415 5.202566 35 H 4.557053 3.782161 4.045581 5.572142 4.940070 36 H 3.380182 2.937144 5.318554 4.155127 3.786876 37 H 4.559440 4.569082 4.300658 5.512987 5.517441 38 H 3.949055 2.841759 4.896185 4.994374 4.150334 39 H 3.343374 1.079620 6.517728 3.859914 2.142392 40 H 2.146494 3.859172 8.638291 1.078888 3.402966 41 H 3.828963 2.159402 8.837533 3.391557 1.079593 42 H 3.353955 4.695452 7.066850 4.018106 5.210552 43 H 7.544378 8.250327 2.210336 8.890077 9.512596 44 H 5.393451 4.647758 8.086009 5.858500 5.159859 45 H 9.205897 9.448149 2.733119 10.573896 10.793892 46 H 7.340290 6.554644 2.660500 8.578782 7.902940 47 H 11.206787 11.074416 4.640827 12.568419 12.452198 48 H 9.752165 8.752636 4.615232 10.962367 10.065393 21 22 23 24 25 21 C 0.000000 22 C 6.794868 0.000000 23 C 4.761373 8.801255 0.000000 24 C 7.897827 2.531738 9.738500 0.000000 25 C 2.087250 7.657504 5.201905 8.124003 0.000000 26 C 8.912071 3.017547 11.033368 1.399133 9.211123 27 C 8.145011 3.765029 9.693246 1.398743 8.035790 28 C 9.995985 4.397300 12.130007 2.417581 10.092706 29 C 9.316200 4.943856 10.919542 2.418359 9.028240 30 C 10.183387 5.202022 12.082859 2.792500 10.013006 31 C 11.438900 6.605202 13.347864 4.219156 11.126671 32 H 4.767293 4.221141 4.829892 5.677533 5.908269 33 H 3.238140 3.781261 6.088226 4.663676 3.880104 34 H 2.642264 4.407066 5.187299 5.938964 4.126776 35 H 6.316336 4.846956 5.700815 4.826861 6.494373 36 H 5.972307 5.788624 4.296124 6.344567 6.424865 37 H 6.863761 4.692659 5.909352 5.329380 7.510087 38 H 3.744344 5.590688 5.039712 5.600800 3.221228 39 H 4.667658 7.183068 3.362910 7.319401 4.212378 40 H 4.590468 8.503304 2.156440 9.960151 5.817983 41 H 5.634694 9.354091 2.137071 9.741051 5.273006 42 H 1.077113 6.822963 4.896144 8.239888 3.143659 43 H 7.510849 1.076284 9.768635 2.937796 8.441392 44 H 3.128142 8.504630 5.726861 8.733952 1.077067 45 H 8.999046 2.718868 11.276369 2.156666 9.516217 46 H 7.570197 4.027608 8.793673 2.139527 7.359232 47 H 10.826035 5.055025 13.115507 3.397024 10.980420 48 H 9.691179 5.882262 11.071127 3.398115 9.191186 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783031 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798887 6.118552 8.060097 7.492981 8.367609 33 H 5.703067 5.019743 6.813441 6.250899 7.054119 34 H 6.926609 6.459036 8.164677 7.771047 8.541867 35 H 6.179498 4.575962 7.105045 5.757827 6.928344 36 H 7.654756 6.269138 8.695745 7.498827 8.631303 37 H 6.517832 5.457940 7.591100 6.698727 7.673474 38 H 6.893530 5.307986 7.760134 6.386501 7.542594 39 H 8.694918 6.927804 9.576774 7.998622 9.270939 40 H 11.122748 10.214164 12.353531 11.538849 12.548600 41 H 11.112791 9.389713 12.037523 10.459825 11.744343 42 H 9.189221 8.640894 10.351946 9.867121 10.664877 43 H 2.907813 4.307818 4.240807 5.305471 5.281128 44 H 9.823853 8.506404 10.604148 9.391285 10.408886 45 H 1.080614 3.394026 2.125299 3.863583 3.378792 46 H 3.383169 1.079578 3.861667 2.140774 3.386905 47 H 2.140084 3.862380 1.080215 3.399880 2.152196 48 H 3.863375 2.141610 3.400034 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764337 0.000000 33 H 8.372500 3.318439 0.000000 34 H 9.911948 2.561010 1.772582 0.000000 35 H 8.163790 3.051389 4.247004 4.686946 0.000000 36 H 9.900536 2.502249 4.720195 4.512593 1.770709 37 H 8.970763 2.478029 4.895071 4.821557 1.768281 38 H 8.715637 4.021782 2.545513 3.482426 3.454945 39 H 10.417560 4.279236 4.488027 4.651775 3.449017 40 H 13.901933 4.516224 6.118423 4.701564 6.455037 41 H 12.882424 5.766771 6.551509 6.203966 5.486498 42 H 11.966329 4.685980 3.630054 2.540461 6.708420 43 H 6.613987 5.154435 4.596470 5.166918 5.905090 44 H 11.435364 6.842526 4.767326 5.174757 7.103086 45 H 4.570223 6.834381 5.857705 6.893439 6.666101 46 H 4.584427 5.546676 4.583605 6.003100 3.685443 47 H 2.667837 8.937479 7.673725 8.976904 8.132742 48 H 2.667356 8.015635 6.771366 8.334218 5.953097 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935844 4.793014 0.000000 39 H 3.063048 4.609931 2.380269 0.000000 40 H 4.976305 6.180859 5.966176 4.938723 0.000000 41 H 4.437167 6.202127 4.704958 2.493162 4.286208 42 H 6.206759 6.988923 4.556939 5.337436 4.234650 43 H 6.830257 5.665628 6.565795 8.234511 9.341577 44 H 7.102230 8.264597 3.738042 4.567988 6.585572 45 H 7.990474 6.771043 7.381254 9.192111 11.158476 46 H 5.410859 4.801357 4.454341 5.926793 9.462330 47 H 9.691132 8.522463 8.767260 10.624988 13.251765 48 H 7.718559 7.074369 6.513005 7.983367 11.879048 41 42 43 44 45 41 H 0.000000 42 H 6.127717 0.000000 43 H 10.392969 7.469455 0.000000 44 H 5.467060 4.156406 9.292209 0.000000 45 H 11.549998 9.156992 2.243599 10.206011 0.000000 46 H 8.379842 8.125147 4.776840 7.802509 4.282164 47 H 13.082057 11.137193 4.688172 11.499414 2.448147 48 H 10.403727 10.326996 6.323739 9.446384 4.943905 46 47 48 46 H 0.000000 47 H 4.941881 0.000000 48 H 2.473487 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901119 0.0620175 0.0603135 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3293149294 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2894994469 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.chk" B after Tr= -0.000001 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 183. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3447 796. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 183. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2794 2465. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000835 -0.000003549 -0.000002088 2 9 0.000000479 -0.000003336 -0.000000863 3 9 0.000000081 0.000000046 -0.000000535 4 8 -0.000000127 0.000001377 0.000000559 5 7 -0.000000849 -0.000001941 0.000002745 6 7 0.000000401 0.000000248 -0.000001575 7 7 -0.000000870 -0.000000100 0.000004098 8 7 -0.000001213 -0.000002357 0.000004738 9 7 -0.000000341 0.000004706 0.000000366 10 6 0.000000058 -0.000000369 -0.000000015 11 6 0.000000376 -0.000000613 -0.000001974 12 6 -0.000000185 -0.000001781 0.000001371 13 6 0.000000052 -0.000000159 -0.000000028 14 6 0.000000629 0.000000965 -0.000003004 15 6 0.000000243 -0.000001085 -0.000001554 16 6 0.000000220 -0.000001613 -0.000000551 17 6 -0.000000120 0.000001297 0.000000096 18 6 0.000000413 -0.000000851 -0.000001223 19 6 0.000000232 -0.000001685 -0.000000736 20 6 -0.000000111 0.000001539 0.000000019 21 6 -0.000000094 -0.000002626 0.000004131 22 6 0.000000424 -0.000002215 -0.000001607 23 6 0.000000130 -0.000000041 -0.000000329 24 6 0.000000154 0.000000521 -0.000001013 25 6 -0.000000911 -0.000000321 0.000005179 26 6 0.000000215 -0.000000320 -0.000000994 27 6 -0.000000056 0.000002396 -0.000000450 28 6 0.000000147 0.000000903 -0.000000699 29 6 -0.000000183 0.000003435 -0.000000331 30 6 -0.000000124 0.000002629 -0.000000166 31 6 -0.000000305 0.000003989 0.000000055 32 1 0.000000507 -0.000001720 -0.000002368 33 1 -0.000000266 -0.000001594 0.000001693 34 1 0.000000030 -0.000003166 0.000000774 35 1 0.000000402 0.000002185 -0.000002570 36 1 0.000000587 0.000001358 -0.000003186 37 1 0.000000887 0.000000715 -0.000004414 38 1 -0.000000550 0.000001463 0.000001826 39 1 -0.000000282 0.000002628 0.000000466 40 1 0.000000410 -0.000002877 -0.000001026 41 1 -0.000000220 0.000002786 0.000000233 42 1 -0.000000384 -0.000004226 0.000003063 43 1 0.000000554 -0.000003425 -0.000001736 44 1 -0.000001361 0.000000446 0.000006186 45 1 0.000000390 -0.000001649 -0.000001352 46 1 -0.000000091 0.000002835 -0.000000578 47 1 0.000000123 0.000000303 -0.000000719 48 1 -0.000000335 0.000004848 0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006186 RMS 0.000001820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000062 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= 1.36D-11 DEPred=-6.26D-12 R=-2.18D+00 Trust test=-2.18D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00089 0.00263 0.00295 0.00404 0.00635 Eigenvalues --- 0.00791 0.00991 0.01281 0.01400 0.01605 Eigenvalues --- 0.01719 0.01867 0.01923 0.02113 0.02121 Eigenvalues --- 0.02180 0.02182 0.02193 0.02220 0.02229 Eigenvalues --- 0.02234 0.02241 0.02256 0.02264 0.02284 Eigenvalues --- 0.02294 0.02316 0.02319 0.02332 0.02456 Eigenvalues --- 0.02496 0.02538 0.03161 0.03444 0.03979 Eigenvalues --- 0.04929 0.05062 0.05194 0.05262 0.05563 Eigenvalues --- 0.05670 0.05746 0.06034 0.06371 0.06606 Eigenvalues --- 0.07579 0.08202 0.08535 0.09331 0.12711 Eigenvalues --- 0.14782 0.15390 0.15597 0.15982 0.15993 Eigenvalues --- 0.16000 0.16001 0.16003 0.16009 0.16013 Eigenvalues --- 0.16031 0.16055 0.16071 0.16483 0.17138 Eigenvalues --- 0.17982 0.19214 0.20608 0.21913 0.22197 Eigenvalues --- 0.22478 0.22803 0.23155 0.23875 0.24000 Eigenvalues --- 0.24291 0.24445 0.24685 0.24965 0.25100 Eigenvalues --- 0.25197 0.25802 0.26052 0.27179 0.27907 Eigenvalues --- 0.28386 0.29520 0.29993 0.30102 0.31995 Eigenvalues --- 0.32427 0.33039 0.33721 0.34667 0.34940 Eigenvalues --- 0.34986 0.35053 0.35235 0.35445 0.35891 Eigenvalues --- 0.35932 0.35951 0.35986 0.36023 0.36067 Eigenvalues --- 0.36155 0.36294 0.36436 0.36511 0.36752 Eigenvalues --- 0.37439 0.41695 0.42053 0.42285 0.42963 Eigenvalues --- 0.43539 0.44966 0.45435 0.46311 0.46680 Eigenvalues --- 0.46981 0.47414 0.47925 0.48160 0.48334 Eigenvalues --- 0.48568 0.49631 0.49788 0.51501 0.52463 Eigenvalues --- 0.53552 0.53849 0.55943 0.57255 0.61606 Eigenvalues --- 0.65444 0.66932 1.28772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-9.15968987D-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= 8.87600988D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008859 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 -0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 -0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 -0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 -0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 -0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 -0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 -0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 -0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 -0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 0.00000 0.00000 0.00000 0.00000 1.56033 A2 1.86440 0.00000 0.00000 -0.00000 -0.00000 1.86440 A3 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A4 1.91285 -0.00000 0.00000 0.00000 0.00000 1.91285 A5 2.26836 -0.00000 0.00000 0.00000 0.00000 2.26836 A6 1.95327 -0.00000 0.00000 -0.00000 -0.00000 1.95327 A7 1.79047 0.00000 0.00000 0.00000 0.00000 1.79047 A8 1.79172 0.00000 0.00000 0.00000 0.00000 1.79172 A9 1.87203 -0.00000 0.00000 0.00000 0.00000 1.87203 A10 1.89699 0.00000 0.00000 0.00000 0.00000 1.89699 A11 1.92939 0.00000 0.00000 -0.00000 -0.00000 1.92939 A12 1.92145 0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91219 -0.00000 0.00000 -0.00000 -0.00000 1.91219 A14 1.93088 -0.00000 0.00000 0.00000 0.00000 1.93088 A15 1.93905 -0.00000 0.00000 0.00000 0.00000 1.93906 A16 1.94826 0.00000 0.00000 0.00000 0.00000 1.94827 A17 1.85396 -0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92373 -0.00000 0.00000 -0.00000 -0.00000 1.92373 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.88394 -0.00000 0.00000 0.00000 0.00000 1.88394 A21 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A22 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A23 1.88101 -0.00000 0.00000 -0.00000 -0.00000 1.88101 A24 1.89126 -0.00000 0.00000 -0.00000 -0.00000 1.89125 A25 1.95427 -0.00000 0.00000 0.00000 0.00000 1.95427 A26 1.90673 0.00000 0.00000 -0.00000 -0.00000 1.90673 A27 2.13819 -0.00000 0.00000 -0.00000 -0.00000 2.13819 A28 2.11118 0.00000 0.00000 0.00000 0.00000 2.11118 A29 2.03382 0.00000 0.00000 -0.00000 -0.00000 2.03382 A30 1.91725 0.00000 0.00000 -0.00000 -0.00000 1.91725 A31 1.93000 -0.00000 0.00000 0.00000 0.00000 1.93000 A32 1.92164 -0.00000 0.00000 -0.00000 -0.00000 1.92164 A33 1.90154 0.00000 0.00000 -0.00000 -0.00000 1.90154 A34 1.89801 -0.00000 0.00000 0.00000 0.00000 1.89801 A35 1.89487 0.00000 0.00000 -0.00000 -0.00000 1.89487 A36 1.98688 -0.00000 0.00000 0.00000 0.00000 1.98688 A37 2.11701 0.00000 0.00000 0.00000 0.00000 2.11701 A38 2.17928 0.00000 0.00000 -0.00000 -0.00000 2.17928 A39 2.07532 -0.00000 0.00000 -0.00000 -0.00000 2.07532 A40 2.04814 0.00000 0.00000 0.00000 0.00000 2.04815 A41 2.15969 0.00000 0.00000 0.00000 0.00000 2.15969 A42 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A43 2.06007 0.00000 0.00000 0.00000 0.00000 2.06007 A44 2.09382 0.00000 0.00000 -0.00000 -0.00000 2.09382 A45 2.00006 0.00000 0.00000 0.00000 0.00000 2.00006 A46 2.07577 -0.00000 0.00000 -0.00000 -0.00000 2.07577 A47 2.20735 -0.00000 0.00000 0.00000 0.00000 2.20735 A48 2.04396 -0.00000 0.00000 -0.00000 -0.00000 2.04396 A49 2.11342 0.00000 0.00000 0.00000 0.00000 2.11342 A50 2.12580 0.00000 0.00000 -0.00000 -0.00000 2.12580 A51 2.06677 0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12228 -0.00000 0.00000 -0.00000 -0.00000 2.12228 A53 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A54 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A55 2.14138 -0.00000 0.00000 -0.00000 -0.00000 2.14138 A56 2.21589 0.00000 0.00000 0.00000 0.00000 2.21589 A57 1.92422 0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10740 -0.00000 0.00000 0.00000 0.00000 2.10740 A59 2.25156 -0.00000 0.00000 -0.00000 -0.00000 2.25156 A60 2.06724 -0.00000 0.00000 -0.00000 -0.00000 2.06724 A61 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A62 2.13285 0.00000 0.00000 0.00000 0.00000 2.13285 A63 2.12396 0.00000 0.00000 0.00000 0.00000 2.12396 A64 2.08457 -0.00000 0.00000 -0.00000 -0.00000 2.08456 A65 2.07465 0.00000 0.00000 0.00000 0.00000 2.07466 A66 2.00363 -0.00000 0.00000 -0.00000 -0.00000 2.00363 A67 2.12317 0.00000 0.00000 0.00000 0.00000 2.12317 A68 2.15637 0.00000 0.00000 0.00000 0.00000 2.15637 A69 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10857 A70 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A71 2.07486 0.00000 0.00000 0.00000 0.00000 2.07486 A72 2.10908 0.00000 0.00000 -0.00000 -0.00000 2.10908 A73 2.07370 0.00000 0.00000 -0.00000 -0.00000 2.07370 A74 2.10040 -0.00000 0.00000 0.00000 0.00000 2.10040 A75 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A76 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A77 2.09308 0.00000 0.00000 0.00000 0.00000 2.09308 A78 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A79 2.10072 0.00000 0.00000 0.00000 0.00000 2.10072 A80 2.09262 0.00000 0.00000 -0.00000 -0.00000 2.09262 A81 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A82 2.09419 0.00000 0.00000 -0.00000 -0.00000 2.09419 A83 2.09518 -0.00000 0.00000 -0.00000 -0.00000 2.09518 A84 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 A85 3.14202 0.00000 0.00000 0.00000 0.00000 3.14203 D1 0.00568 0.00000 0.00000 0.00000 0.00000 0.00568 D2 -3.13061 0.00000 0.00000 -0.00000 -0.00000 -3.13061 D3 -0.00497 -0.00000 0.00000 -0.00000 -0.00000 -0.00497 D4 3.13809 -0.00000 0.00000 -0.00001 -0.00001 3.13808 D5 -2.89021 -0.00000 0.00000 -0.00001 -0.00001 -2.89022 D6 -0.81324 -0.00000 0.00000 -0.00001 -0.00001 -0.81325 D7 1.30912 -0.00000 0.00000 -0.00001 -0.00001 1.30911 D8 3.02681 -0.00000 0.00000 0.00000 0.00000 3.02681 D9 0.01442 -0.00000 0.00000 -0.00000 -0.00000 0.01442 D10 -1.01125 -0.00000 0.00000 0.00000 0.00000 -1.01124 D11 1.06462 0.00000 0.00000 0.00000 0.00000 1.06462 D12 3.13166 -0.00000 0.00000 0.00000 0.00000 3.13166 D13 1.97130 0.00000 0.00000 0.00001 0.00001 1.97131 D14 -2.23602 0.00000 0.00000 0.00001 0.00001 -2.23601 D15 -0.16899 0.00000 0.00000 0.00001 0.00001 -0.16897 D16 -0.02078 0.00000 0.00000 0.00000 0.00000 -0.02078 D17 3.12736 0.00000 0.00000 -0.00000 -0.00000 3.12736 D18 -3.01615 0.00000 0.00000 -0.00000 -0.00000 -3.01615 D19 0.13200 -0.00000 0.00000 -0.00001 -0.00001 0.13199 D20 -0.00466 -0.00000 0.00000 0.00000 0.00000 -0.00466 D21 3.13141 -0.00000 0.00000 0.00000 0.00000 3.13141 D22 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D23 -3.13930 0.00000 0.00000 0.00001 0.00001 -3.13929 D24 -0.00381 -0.00000 0.00000 0.00000 0.00000 -0.00381 D25 3.13251 0.00000 0.00000 0.00000 0.00000 3.13251 D26 0.01703 -0.00000 0.00000 -0.00000 -0.00000 0.01703 D27 -3.13146 -0.00000 0.00000 0.00000 0.00000 -3.13146 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D30 -0.92595 0.00000 0.00000 0.00001 0.00001 -0.92594 D31 1.22905 0.00000 0.00000 0.00001 0.00001 1.22906 D32 -3.00479 0.00000 0.00000 0.00001 0.00001 -3.00478 D33 -2.98710 0.00000 0.00000 0.00001 0.00001 -2.98708 D34 -0.83210 -0.00000 0.00000 0.00001 0.00001 -0.83208 D35 1.21725 0.00000 0.00000 0.00001 0.00001 1.21726 D36 1.16891 0.00000 0.00000 0.00001 0.00001 1.16892 D37 -2.95928 0.00000 0.00000 0.00001 0.00001 -2.95926 D38 -0.90993 0.00000 0.00000 0.00001 0.00001 -0.90992 D39 1.28789 0.00000 0.00000 0.00000 0.00000 1.28790 D40 -0.79426 0.00000 0.00000 0.00000 0.00000 -0.79425 D41 -2.89843 0.00000 0.00000 0.00000 0.00000 -2.89843 D42 -2.94960 0.00000 0.00000 0.00000 0.00000 -2.94960 D43 1.25143 0.00000 0.00000 0.00000 0.00000 1.25144 D44 -0.85274 0.00000 0.00000 0.00001 0.00001 -0.85273 D45 -0.83355 -0.00000 0.00000 0.00000 0.00000 -0.83355 D46 -2.91571 -0.00000 0.00000 0.00000 0.00000 -2.91570 D47 1.26331 -0.00000 0.00000 0.00000 0.00000 1.26331 D48 -3.04026 0.00000 0.00000 0.00001 0.00001 -3.04025 D49 0.10092 0.00000 0.00000 0.00001 0.00001 0.10093 D50 1.18349 0.00000 0.00000 0.00001 0.00001 1.18350 D51 -1.95852 0.00000 0.00000 0.00001 0.00001 -1.95851 D52 -0.93803 0.00000 0.00000 0.00001 0.00001 -0.93802 D53 2.20314 0.00000 0.00000 0.00001 0.00001 2.20316 D54 1.12636 0.00000 0.00000 0.00001 0.00001 1.12637 D55 -0.97307 0.00000 0.00000 0.00001 0.00001 -0.97307 D56 -3.06704 0.00000 0.00000 0.00001 0.00001 -3.06703 D57 -1.04261 -0.00000 0.00000 0.00001 0.00001 -1.04261 D58 3.14114 -0.00000 0.00000 0.00001 0.00001 3.14114 D59 1.04717 -0.00000 0.00000 0.00001 0.00001 1.04718 D60 -3.11349 0.00000 0.00000 0.00001 0.00001 -3.11349 D61 1.07025 0.00000 0.00000 0.00001 0.00001 1.07026 D62 -1.02371 0.00000 0.00000 0.00001 0.00001 -1.02371 D63 1.84447 0.00000 0.00000 0.00005 0.00005 1.84451 D64 -1.29121 0.00000 0.00000 0.00005 0.00005 -1.29117 D65 -2.27506 0.00000 0.00000 0.00005 0.00005 -2.27501 D66 0.87244 0.00000 0.00000 0.00005 0.00005 0.87249 D67 -0.18672 0.00000 0.00000 0.00005 0.00005 -0.18667 D68 2.96079 0.00000 0.00000 0.00005 0.00005 2.96084 D69 0.00557 -0.00000 0.00000 -0.00000 -0.00000 0.00557 D70 3.13868 0.00000 0.00000 0.00000 0.00000 3.13868 D71 -3.13562 -0.00000 0.00000 -0.00000 -0.00000 -3.13563 D72 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D73 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D74 0.00761 -0.00000 0.00000 -0.00000 -0.00000 0.00761 D75 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D76 -3.13437 0.00000 0.00000 0.00000 0.00000 -3.13437 D77 3.13573 0.00000 0.00000 0.00000 0.00000 3.13573 D78 -0.00305 0.00000 0.00000 0.00000 0.00000 -0.00305 D79 0.00250 0.00000 0.00000 0.00000 0.00000 0.00250 D80 -3.13628 -0.00000 0.00000 0.00000 0.00000 -3.13628 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D82 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D83 3.13587 0.00000 0.00000 0.00000 0.00000 3.13587 D84 -0.00559 0.00000 0.00000 0.00000 0.00000 -0.00559 D85 0.00358 0.00000 0.00000 0.00000 0.00000 0.00358 D86 -3.13964 0.00000 0.00000 0.00001 0.00001 -3.13963 D87 -3.13976 0.00000 0.00000 -0.00001 -0.00001 -3.13977 D88 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D89 -3.07217 0.00000 0.00000 0.00009 0.00009 -3.07207 D90 0.06912 0.00000 0.00000 0.00009 0.00009 0.06921 D91 0.07124 0.00000 0.00000 0.00010 0.00010 0.07135 D92 -3.07065 0.00000 0.00000 0.00010 0.00010 -3.07055 D93 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D94 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D95 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D96 3.13805 0.00000 0.00000 0.00000 0.00000 3.13806 D97 3.13968 0.00000 0.00000 -0.00000 -0.00000 3.13968 D98 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D99 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13968 -0.00000 0.00000 0.00000 0.00000 -3.13968 D102 0.00712 0.00000 0.00000 0.00001 0.00001 0.00713 D103 0.00221 0.00000 0.00000 0.00000 0.00000 0.00222 D104 -3.13416 0.00000 0.00000 0.00001 0.00001 -3.13415 D105 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D106 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D107 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D108 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D109 -0.00166 0.00000 0.00000 -0.00000 -0.00000 -0.00167 D110 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D111 3.13479 -0.00000 0.00000 -0.00001 -0.00001 3.13478 D112 -0.00398 0.00000 0.00000 -0.00000 -0.00000 -0.00398 D113 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D114 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D115 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D120 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D121 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D122 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000577 0.000006 NO RMS Displacement 0.000089 0.000004 NO Predicted change in Energy=-5.507340D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747131 -1.563770 2.599353 2 9 0 -3.557640 -0.956617 1.729434 3 9 0 -6.923130 -0.957280 -1.513398 4 8 0 -0.782902 0.324087 -1.209761 5 7 0 -2.191445 1.985877 0.816340 6 7 0 1.565467 -1.040964 0.233170 7 7 0 -1.983726 2.729472 -0.291365 8 7 0 -3.807507 3.454269 0.812050 9 7 0 8.668232 0.759161 -1.745506 10 6 0 -1.504158 -0.181153 -0.113048 11 6 0 -0.862871 -1.542495 0.272660 12 6 0 -1.381600 0.814058 1.060323 13 6 0 -2.968661 -0.393863 -0.487141 14 6 0 -0.774670 -2.470212 -0.935762 15 6 0 0.493709 -1.360424 0.886713 16 6 0 -3.929639 -0.773780 0.442633 17 6 0 -3.407235 -0.212310 -1.795934 18 6 0 2.658688 -0.932244 1.061398 19 6 0 -5.260511 -0.969855 0.133253 20 6 0 -4.733911 -0.398505 -2.159669 21 6 0 -3.287269 2.421192 1.450456 22 6 0 2.399404 -1.179312 2.382291 23 6 0 -5.637025 -0.774498 -1.183371 24 6 0 3.956222 -0.572929 0.480104 25 6 0 -2.977920 3.597056 -0.246087 26 6 0 5.120894 -0.526526 1.254028 27 6 0 4.038274 -0.268043 -0.882538 28 6 0 6.333165 -0.183597 0.688081 29 6 0 5.245828 0.075500 -1.460235 30 6 0 6.401976 0.119881 -0.675901 31 6 0 7.652162 0.472724 -1.265721 32 1 0 -1.515927 -1.984386 1.025800 33 1 0 -0.339407 1.116160 1.146256 34 1 0 -1.705983 0.376734 1.999348 35 1 0 -0.102080 -2.047187 -1.677543 36 1 0 -1.756508 -2.606816 -1.385831 37 1 0 -0.393717 -3.443803 -0.632923 38 1 0 -1.027706 1.260000 -1.300212 39 1 0 -2.679609 0.076294 -2.539471 40 1 0 -5.971671 -1.260269 0.890822 41 1 0 -5.066799 -0.256792 -3.176834 42 1 0 -3.654547 1.967363 2.355618 43 1 0 3.074141 -1.158212 3.220546 44 1 0 -3.100053 4.356491 -1.000021 45 1 0 5.085392 -0.764387 2.307540 46 1 0 3.139030 -0.303937 -1.478828 47 1 0 7.227483 -0.151400 1.293081 48 1 0 5.300229 0.310062 -2.513415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433559 0.000000 3 F 8.724417 4.673594 0.000000 4 O 4.518225 4.240075 6.279848 0.000000 5 N 4.941088 3.370237 6.039759 2.974999 0.000000 6 N 2.557699 5.337803 8.666821 3.075752 4.859654 7 N 5.851987 4.488662 6.283567 2.841004 1.350219 8 N 7.008559 4.512199 5.880186 4.799374 2.183541 9 N 9.328326 12.825407 15.687276 9.476300 11.224994 10 C 3.786429 2.865811 5.650541 1.406505 2.456042 11 C 2.829498 3.118849 6.345015 2.384973 3.809213 12 C 3.543186 2.884120 6.361622 2.398289 1.445177 13 C 4.970135 2.361523 4.124132 2.411467 2.822462 14 C 3.954056 4.139947 6.358159 2.807713 4.993380 15 C 1.743190 4.157723 7.805930 2.976997 4.291006 16 C 5.210345 1.351913 3.580603 3.719902 3.282786 17 C 6.197076 3.606222 3.605042 2.741978 3.624106 18 C 2.533413 6.252168 9.921766 4.310577 5.665622 19 C 6.521208 2.334039 2.340068 4.850459 4.315336 20 C 7.351731 4.101246 2.350015 4.127340 4.583234 21 C 5.785867 3.400076 5.780830 4.212654 1.338818 22 C 1.710243 5.996848 10.106202 5.028928 5.791936 23 C 7.462533 3.583495 1.340296 4.976956 4.846703 24 C 3.971303 7.626674 11.067161 5.110731 6.667410 25 C 6.971847 4.997469 6.157332 4.056981 2.084033 26 C 4.692076 8.702180 12.365383 6.453573 7.744291 27 C 4.963275 8.061913 11.001154 4.868411 6.839279 28 C 6.063136 9.975470 13.460106 7.382274 8.797275 29 C 6.277399 9.420207 12.212821 6.039050 8.009080 30 C 6.748277 10.302351 13.394780 7.207578 8.919395 31 C 8.171020 11.690750 14.647368 8.436559 10.174537 32 H 2.788264 2.391652 6.061379 3.296074 4.032764 33 H 3.236369 3.872147 7.397183 2.524853 2.072510 34 H 3.184859 2.297675 6.429433 3.339645 2.055364 35 H 4.387106 4.973704 6.909527 2.511032 5.181747 36 H 4.820565 3.958802 5.425056 3.093397 5.111904 37 H 3.909433 4.666608 7.042107 3.831606 5.900306 38 H 5.131308 4.526887 6.302206 0.971618 2.522098 39 H 6.390608 4.478994 4.486488 2.329598 3.891822 40 H 6.939272 2.573523 2.603334 5.817727 4.983284 41 H 8.299055 5.180616 2.589144 4.749586 5.407648 42 H 5.648280 2.991848 5.848629 4.864013 2.123768 43 H 2.442404 6.800337 11.063274 6.058186 6.587253 44 H 7.925011 5.990695 6.566250 4.655476 3.121626 45 H 4.420936 8.664477 12.603229 6.927702 7.920858 46 H 4.892844 7.454148 10.083407 3.981000 6.238991 47 H 6.759889 10.823939 14.448723 8.405747 9.670131 48 H 7.098053 9.902933 12.329505 6.221270 8.367843 6 7 8 9 10 6 N 0.000000 7 N 5.204622 0.000000 8 N 7.029301 2.251451 0.000000 9 N 7.589788 10.929815 13.017249 0.000000 10 C 3.206514 2.955253 4.401991 10.345367 0.000000 11 C 2.479903 4.452431 5.824901 10.010622 1.553471 12 C 3.579174 2.420419 3.594076 10.434309 1.543458 13 C 4.636368 3.280801 4.147250 11.761388 1.526421 14 C 2.980838 5.377153 6.881310 10.012639 2.539449 15 C 1.295314 4.924713 6.456570 8.845567 2.526197 16 C 5.505584 4.074078 4.245914 12.878052 2.557919 17 C 5.434307 3.597804 4.517256 12.114586 2.540626 18 C 1.375832 6.065488 7.817631 6.845012 4.390073 19 C 6.827080 4.960105 4.705833 14.160831 3.846155 20 C 6.769091 4.564901 4.953101 13.458424 3.829779 21 C 6.084189 2.197318 1.321159 12.486414 3.520828 22 C 2.309397 6.452818 7.903257 7.752071 4.739286 23 C 7.345303 5.140047 5.021087 14.398211 4.310249 24 C 2.448620 6.839883 8.752371 5.378741 5.506456 25 C 6.510244 1.320293 1.352130 12.080346 4.057652 26 C 3.734683 7.966516 9.785623 4.820146 6.773439 27 C 2.820813 6.752707 8.847797 4.820413 5.596267 28 C 4.865488 8.866564 10.774167 3.501953 7.878162 29 C 4.202281 7.789497 9.926844 3.501660 6.887894 30 C 5.056262 8.790781 10.842771 2.586243 7.931858 31 C 6.448704 9.944476 12.022094 1.159586 9.251724 32 H 3.318629 4.916729 5.905591 10.905242 2.132783 33 H 3.019181 2.715384 4.195970 9.467170 2.150700 34 H 3.978899 3.295434 3.911177 11.036056 2.194126 35 H 2.728374 5.317758 7.084793 9.208615 2.809902 36 H 4.013549 5.452106 6.765651 10.960583 2.750909 37 H 3.219030 6.383895 7.831048 10.050954 3.485431 38 H 3.790809 2.022645 4.123562 9.719071 1.926989 39 H 5.191962 3.546489 4.890354 11.396060 2.708412 40 H 7.568953 5.763619 5.188129 15.011832 4.704351 41 H 7.498667 5.171948 5.591868 13.846730 4.699459 42 H 6.387751 3.221642 2.148695 13.043384 3.915943 43 H 3.348770 7.282144 8.627452 7.722166 5.747026 44 H 7.240190 2.096561 2.144317 12.328384 4.891198 45 H 4.095043 8.302637 9.955763 5.620065 7.044258 46 H 2.439313 6.070771 8.223540 5.636788 4.841448 47 H 5.828650 9.780402 11.619089 3.483948 8.844186 48 H 4.828814 7.990435 10.192919 3.483507 7.232063 11 12 13 14 15 11 C 0.000000 12 C 2.538274 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053863 0.000000 15 C 1.500173 2.876681 3.848340 2.482303 0.000000 16 C 3.166209 3.065171 1.390071 3.838188 4.484123 17 C 3.538680 3.648950 1.392209 3.573292 4.871562 18 C 3.660040 4.401533 5.861304 4.259336 2.213818 19 C 4.436957 4.368954 2.443201 4.849396 5.816467 20 C 4.712737 4.803816 2.431764 4.633089 6.126478 21 C 4.793300 2.523224 3.432249 5.994416 5.377194 22 C 3.901908 4.474049 6.137320 4.769763 2.429245 23 C 5.049989 5.066193 2.783843 5.155507 6.497265 24 C 4.920035 5.545514 6.994400 5.290151 3.574140 25 C 5.581892 3.464105 3.998204 6.491664 6.157276 26 C 6.148229 6.642071 8.275878 6.582611 4.716052 27 C 5.194221 5.858385 7.019210 5.293091 4.109439 28 C 7.334993 7.787906 9.378131 7.641126 5.960171 29 C 6.552636 7.128918 8.285230 6.557600 5.491146 30 C 7.512740 8.005024 9.386608 7.634157 6.288139 31 C 8.884454 9.334658 10.684523 8.932035 7.696548 32 H 1.090399 2.801878 2.632335 2.152491 2.108865 33 H 2.847039 1.088493 3.444000 4.169691 2.625817 34 H 2.715830 1.085470 2.893235 4.193724 3.015679 35 H 2.153325 4.161707 3.516792 1.086999 2.720665 36 H 2.163783 4.222156 2.678455 1.088682 3.432407 37 H 2.157581 4.687469 3.994211 1.088447 2.727138 38 H 3.217930 2.428215 2.676500 3.756505 3.736838 39 H 3.718749 3.897132 2.125243 3.561652 4.885984 40 H 5.153796 5.039873 3.415774 5.639964 6.466157 41 H 5.587938 5.716722 3.414003 5.323909 6.974931 42 H 4.944823 2.859055 3.758605 6.230486 5.517235 43 H 4.933333 5.330107 7.130683 5.814601 3.485154 44 H 6.436050 4.443752 4.779767 7.212171 7.011277 45 H 6.334668 6.772667 8.533188 6.911524 4.843301 46 H 4.540589 5.304082 6.188329 4.506075 3.702658 47 H 8.272257 8.666175 10.353228 8.624331 6.853509 48 H 7.012702 7.594238 8.542590 6.864642 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619217 6.743743 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081502 2.420999 0.000000 21 C 3.411187 4.181959 6.837492 4.138587 4.803797 22 C 6.632007 7.218705 1.368586 7.986009 8.492540 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888507 7.715626 1.466493 9.231794 9.083900 25 C 4.525960 4.134925 7.348158 5.119648 4.765481 26 C 9.090195 9.062559 2.502832 10.451136 10.430096 27 C 8.093175 7.501532 2.474532 9.380393 8.865625 28 C 10.282690 10.052191 3.768504 11.633545 11.429613 29 C 9.409112 8.664353 3.750663 10.677787 10.015442 30 C 10.430341 9.878534 4.258800 11.741204 11.246256 31 C 11.773290 11.093270 5.685438 13.068102 12.448815 32 H 2.762545 3.831381 4.305309 3.980933 4.797671 33 H 4.117855 4.453412 3.632043 5.440120 5.703947 34 H 2.948168 4.200643 4.652261 4.234417 5.202573 35 H 4.557074 3.782173 4.045583 5.572167 4.940087 36 H 3.380207 2.937132 5.318560 4.155154 3.786872 37 H 4.559450 4.569073 4.300678 5.512997 5.517434 38 H 3.949049 2.841759 4.896185 4.994368 4.150333 39 H 3.343374 1.079620 6.517731 3.859914 2.142392 40 H 2.146494 3.859172 8.638275 1.078888 3.402966 41 H 3.828962 2.159402 8.837533 3.391557 1.079593 42 H 3.353961 4.695480 7.066800 4.018118 5.210583 43 H 7.544370 8.250336 2.210335 8.890067 9.512599 44 H 5.393436 4.647772 8.085992 5.858485 5.159870 45 H 9.205908 9.448174 2.733118 10.573905 10.793912 46 H 7.340221 6.554581 2.660498 8.578726 7.902891 47 H 11.206783 11.074427 4.640827 12.568416 12.452208 48 H 9.752097 8.752575 4.615230 10.962312 10.065345 21 22 23 24 25 21 C 0.000000 22 C 6.794865 0.000000 23 C 4.761390 8.801250 0.000000 24 C 7.897753 2.531738 9.738488 0.000000 25 C 2.087251 7.657524 5.201906 8.123943 0.000000 26 C 8.912060 3.017551 11.033368 1.399133 9.211137 27 C 8.144840 3.765025 9.693214 1.398743 8.035610 28 C 9.995944 4.397303 12.130002 2.417581 10.092686 29 C 9.316015 4.943854 10.919507 2.418359 9.028042 30 C 10.183265 5.202021 12.082838 2.792499 10.012888 31 C 11.438763 6.605201 13.347840 4.219155 11.126533 32 H 4.767295 4.221141 4.829877 5.677535 5.908267 33 H 3.238138 3.781278 6.088227 4.663605 3.880105 34 H 2.642263 4.407054 5.187304 5.938899 4.126776 35 H 6.316346 4.846946 5.700838 4.826871 6.494382 36 H 5.972321 5.788619 4.296137 6.344579 6.424865 37 H 6.863765 4.692649 5.909354 5.329419 7.510089 38 H 3.744351 5.590720 5.039708 5.600775 3.221233 39 H 4.667689 7.183081 3.362910 7.319397 4.212406 40 H 4.590464 8.503289 2.156440 9.960129 5.817965 41 H 5.634726 9.354095 2.137071 9.741049 5.273029 42 H 1.077113 6.822947 4.896168 8.239808 3.143660 43 H 7.510851 1.076284 9.768630 2.937796 8.441420 44 H 3.128142 8.504656 5.726857 8.733897 1.077067 45 H 8.999109 2.718875 11.276382 2.156665 9.516312 46 H 7.569964 4.027601 8.793626 2.139527 7.358972 47 H 10.826033 5.055030 13.115511 3.397024 10.980446 48 H 9.690937 5.882258 11.071080 3.398115 9.190911 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798885 6.118557 8.060096 7.492986 8.367611 33 H 5.703062 5.019573 6.813407 6.250729 7.054011 34 H 6.926588 6.458908 8.164637 7.770916 8.541776 35 H 6.179480 4.576015 7.105036 5.757877 6.928363 36 H 7.654744 6.269183 8.695741 7.498871 8.631323 37 H 6.517823 5.458049 7.591109 6.698836 7.673535 38 H 6.893554 5.307873 7.760135 6.386382 7.542533 39 H 8.694933 6.927766 9.576781 7.998581 9.270921 40 H 11.122737 10.214123 12.353515 11.538805 12.548569 41 H 11.112802 9.389689 12.037529 10.459799 11.744332 42 H 9.189197 8.640729 10.351894 9.866943 10.664753 43 H 2.907820 4.307813 4.240813 5.305467 5.281127 44 H 9.823876 8.506222 10.604135 9.391081 10.408769 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079579 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372384 3.318448 0.000000 34 H 9.911850 2.561017 1.772582 0.000000 35 H 8.163811 3.051389 4.246991 4.686943 0.000000 36 H 9.900558 2.502252 4.720190 4.512601 1.770709 37 H 8.970830 2.478027 4.895068 4.821556 1.768281 38 H 8.715566 4.021782 2.545515 3.482429 3.454945 39 H 10.417537 4.279219 4.488034 4.651784 3.449021 40 H 13.901898 4.516217 6.118420 4.701564 6.455063 41 H 12.882411 5.766750 6.551514 6.203975 5.486513 42 H 11.966191 4.685982 3.630049 2.540459 6.708430 43 H 6.613987 5.154435 4.596495 5.166911 5.905077 44 H 11.435225 6.842523 4.767327 5.174757 7.103096 45 H 4.570224 6.834374 5.857771 6.893469 6.666058 46 H 4.584428 5.546684 4.583368 6.002930 3.685540 47 H 2.667837 8.937477 7.673727 8.976890 8.132719 48 H 2.667356 8.015642 6.771150 8.334056 5.953171 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935829 4.793013 0.000000 39 H 3.063019 4.609915 2.380275 0.000000 40 H 4.976338 6.180873 5.966169 4.938723 0.000000 41 H 4.437154 6.202114 4.704959 2.493161 4.286208 42 H 6.206780 6.988928 4.556945 5.337466 4.234654 43 H 6.830251 5.665614 6.565832 8.234527 9.341560 44 H 7.102226 8.264599 3.738047 4.568015 6.585550 45 H 7.990439 6.770984 7.381326 9.192143 11.158478 46 H 5.410932 4.801522 4.454154 5.926727 9.462277 47 H 9.691116 8.522447 8.767289 10.625007 13.251757 48 H 7.718624 7.074516 6.512833 7.983304 11.878994 41 42 43 44 45 41 H 0.000000 42 H 6.127752 0.000000 43 H 10.392975 7.469442 0.000000 44 H 5.467081 4.156406 9.292245 0.000000 45 H 11.550021 9.157036 2.243615 10.206119 0.000000 46 H 8.379801 8.124929 4.776831 7.802243 4.282163 47 H 13.082072 11.137177 4.688181 11.499452 2.448149 48 H 10.403687 10.326769 6.323734 9.446093 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901101 0.0620182 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3312462166 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2914307327 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.chk" B after Tr= 0.000000 0.000004 0.000002 Rot= 1.000000 -0.000000 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 406. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 808 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 406. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1612 988. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.89D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003249 -0.000002103 2 9 0.000000381 -0.000003324 -0.000000794 3 9 0.000000138 0.000000062 -0.000000521 4 8 -0.000000199 0.000001383 0.000000555 5 7 -0.000000559 -0.000001651 0.000002891 6 7 0.000000282 0.000000199 -0.000001327 7 7 -0.000000829 -0.000000202 0.000003885 8 7 -0.000000969 -0.000002197 0.000005180 9 7 -0.000000453 0.000004807 0.000000392 10 6 0.000000090 -0.000000231 0.000000016 11 6 0.000000433 -0.000000539 -0.000001844 12 6 -0.000000037 -0.000001799 0.000001449 13 6 -0.000000005 -0.000000224 -0.000000238 14 6 0.000000601 0.000000914 -0.000003159 15 6 0.000000446 -0.000000998 -0.000001651 16 6 0.000000198 -0.000001740 -0.000000525 17 6 -0.000000124 0.000001428 0.000000155 18 6 0.000000293 -0.000000699 -0.000001248 19 6 0.000000263 -0.000001670 -0.000000682 20 6 -0.000000111 0.000001496 0.000000037 21 6 -0.000000570 -0.000002864 0.000003583 22 6 0.000000482 -0.000002508 -0.000001621 23 6 0.000000063 -0.000000028 -0.000000466 24 6 0.000000242 0.000000455 -0.000000940 25 6 -0.000000980 -0.000000615 0.000005272 26 6 0.000000322 -0.000000181 -0.000001059 27 6 -0.000000019 0.000002338 -0.000000798 28 6 -0.000000044 0.000000868 -0.000000614 29 6 -0.000000124 0.000003390 -0.000000109 30 6 -0.000000090 0.000002791 -0.000000428 31 6 -0.000000298 0.000003733 0.000000107 32 1 0.000000632 -0.000001779 -0.000002329 33 1 -0.000000200 -0.000001669 0.000001685 34 1 0.000000015 -0.000003168 0.000000702 35 1 0.000000395 0.000002203 -0.000002571 36 1 0.000000598 0.000001340 -0.000003192 37 1 0.000000873 0.000000712 -0.000004420 38 1 -0.000000578 0.000001403 0.000001938 39 1 -0.000000247 0.000002644 0.000000503 40 1 0.000000414 -0.000002892 -0.000001006 41 1 -0.000000262 0.000002791 0.000000236 42 1 -0.000000425 -0.000004147 0.000003058 43 1 0.000000596 -0.000003398 -0.000001696 44 1 -0.000001362 0.000000457 0.000006204 45 1 0.000000403 -0.000001643 -0.000001325 46 1 -0.000000054 0.000002834 -0.000000531 47 1 0.000000137 0.000000342 -0.000000692 48 1 -0.000000342 0.000004823 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006204 RMS 0.000001817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000058 Search for a local minimum. Step number 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= -8.64D-12 DEPred=-5.51D-11 R= 1.57D-01 Trust test= 1.57D-01 RLast= 2.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00083 0.00211 0.00296 0.00398 0.00639 Eigenvalues --- 0.00794 0.00990 0.01265 0.01401 0.01603 Eigenvalues --- 0.01725 0.01865 0.01922 0.02113 0.02121 Eigenvalues --- 0.02180 0.02186 0.02196 0.02222 0.02231 Eigenvalues --- 0.02234 0.02242 0.02256 0.02265 0.02284 Eigenvalues --- 0.02296 0.02316 0.02320 0.02332 0.02460 Eigenvalues --- 0.02489 0.02538 0.03125 0.03430 0.03961 Eigenvalues --- 0.04939 0.05050 0.05206 0.05307 0.05572 Eigenvalues --- 0.05672 0.05748 0.06032 0.06362 0.06691 Eigenvalues --- 0.07681 0.08261 0.08562 0.09374 0.12736 Eigenvalues --- 0.14855 0.15586 0.15603 0.15982 0.15993 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16016 Eigenvalues --- 0.16035 0.16055 0.16074 0.16509 0.17114 Eigenvalues --- 0.18074 0.19420 0.20672 0.21955 0.22245 Eigenvalues --- 0.22509 0.22877 0.23190 0.23906 0.24024 Eigenvalues --- 0.24283 0.24433 0.24690 0.24976 0.25095 Eigenvalues --- 0.25198 0.25825 0.26116 0.27283 0.27921 Eigenvalues --- 0.28499 0.29509 0.29982 0.30305 0.32022 Eigenvalues --- 0.32384 0.33165 0.33782 0.34677 0.34940 Eigenvalues --- 0.34985 0.35055 0.35266 0.35437 0.35897 Eigenvalues --- 0.35934 0.35959 0.35990 0.36026 0.36068 Eigenvalues --- 0.36157 0.36317 0.36431 0.36516 0.36813 Eigenvalues --- 0.37580 0.41715 0.42059 0.42297 0.42966 Eigenvalues --- 0.43537 0.44981 0.45553 0.46327 0.46802 Eigenvalues --- 0.46989 0.47436 0.47969 0.48161 0.48342 Eigenvalues --- 0.48592 0.49741 0.49896 0.51622 0.52509 Eigenvalues --- 0.53543 0.53845 0.55950 0.57314 0.61700 Eigenvalues --- 0.65487 0.66908 1.28824 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-4.73871007D-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: 0.60599 0.39401 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003324 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 -0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 -0.00000 0.00000 -0.00000 2.65791 R6 1.83609 -0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 -0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 -0.00000 0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 0.00000 2.59995 R12 2.49499 -0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 -0.00000 0.00000 -0.00000 2.49663 R14 2.55516 0.00000 -0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 -0.00000 -0.00000 0.00000 -0.00000 2.19130 R16 2.93563 -0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 0.00000 -0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 -0.00000 -0.00000 0.00000 0.00000 2.83492 R21 2.06056 0.00000 -0.00000 0.00000 0.00000 2.06056 R22 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 -0.00000 -0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 -0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 -0.00000 -0.00000 0.00000 -0.00000 2.05413 R27 2.05731 -0.00000 -0.00000 0.00000 -0.00000 2.05731 R28 2.05687 0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 0.00000 -0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 -0.00000 -0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 -0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 -0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R42 2.03536 0.00000 -0.00000 0.00000 0.00000 2.03536 R43 2.60994 -0.00000 -0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 -0.00000 -0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 -0.00000 -0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 0.00000 0.00000 0.00000 0.00000 2.64378 R48 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 -0.00000 -0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69599 -0.00000 -0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 -0.00000 -0.00000 0.00000 -0.00000 1.56033 A2 1.86440 -0.00000 0.00000 -0.00000 -0.00000 1.86440 A3 2.09306 0.00000 -0.00000 0.00000 0.00000 2.09306 A4 1.91285 0.00000 -0.00000 0.00000 0.00000 1.91285 A5 2.26836 -0.00000 -0.00000 -0.00000 -0.00000 2.26836 A6 1.95327 0.00000 0.00000 -0.00000 0.00000 1.95327 A7 1.79047 -0.00000 -0.00000 -0.00000 -0.00000 1.79047 A8 1.79172 -0.00000 -0.00000 0.00000 -0.00000 1.79172 A9 1.87203 0.00000 -0.00000 0.00000 0.00000 1.87203 A10 1.89699 0.00000 -0.00000 0.00000 0.00000 1.89699 A11 1.92939 -0.00000 0.00000 -0.00000 0.00000 1.92939 A12 1.92145 -0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91219 0.00000 0.00000 -0.00000 0.00000 1.91219 A14 1.93088 0.00000 -0.00000 0.00000 -0.00000 1.93088 A15 1.93906 0.00000 -0.00000 0.00000 0.00000 1.93906 A16 1.94827 -0.00000 -0.00000 -0.00000 -0.00000 1.94826 A17 1.85396 -0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92373 0.00000 0.00000 0.00000 0.00000 1.92373 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.88394 0.00000 -0.00000 -0.00000 -0.00000 1.88394 A21 1.92835 0.00000 -0.00000 0.00000 0.00000 1.92835 A22 1.90162 0.00000 -0.00000 0.00000 0.00000 1.90162 A23 1.88101 -0.00000 0.00000 -0.00000 -0.00000 1.88101 A24 1.89125 -0.00000 0.00000 0.00000 0.00000 1.89126 A25 1.95427 -0.00000 -0.00000 -0.00000 -0.00000 1.95427 A26 1.90673 0.00000 0.00000 -0.00000 -0.00000 1.90673 A27 2.13819 0.00000 0.00000 -0.00000 0.00000 2.13819 A28 2.11118 -0.00000 -0.00000 0.00000 -0.00000 2.11118 A29 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 A30 1.91725 -0.00000 0.00000 -0.00000 0.00000 1.91725 A31 1.93000 0.00000 -0.00000 -0.00000 -0.00000 1.93000 A32 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A33 1.90154 -0.00000 0.00000 -0.00000 -0.00000 1.90154 A34 1.89801 0.00000 -0.00000 0.00000 0.00000 1.89801 A35 1.89487 -0.00000 0.00000 0.00000 0.00000 1.89487 A36 1.98688 0.00000 -0.00000 0.00000 0.00000 1.98688 A37 2.11701 0.00000 -0.00000 -0.00000 -0.00000 2.11701 A38 2.17928 -0.00000 0.00000 0.00000 0.00000 2.17928 A39 2.07532 0.00000 0.00000 -0.00000 0.00000 2.07532 A40 2.04815 -0.00000 -0.00000 0.00000 -0.00000 2.04815 A41 2.15969 -0.00000 -0.00000 -0.00000 -0.00000 2.15969 A42 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A43 2.06007 -0.00000 -0.00000 -0.00000 -0.00000 2.06007 A44 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A45 2.00006 -0.00000 -0.00000 0.00000 -0.00000 2.00006 A46 2.07577 -0.00000 0.00000 -0.00000 0.00000 2.07577 A47 2.20735 0.00000 -0.00000 0.00000 -0.00000 2.20735 A48 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 A49 2.11342 -0.00000 -0.00000 0.00000 -0.00000 2.11342 A50 2.12580 0.00000 0.00000 -0.00000 -0.00000 2.12580 A51 2.06677 -0.00000 -0.00000 -0.00000 -0.00000 2.06677 A52 2.12228 0.00000 0.00000 0.00000 0.00000 2.12228 A53 2.09413 -0.00000 -0.00000 0.00000 -0.00000 2.09413 A54 1.92590 0.00000 0.00000 -0.00000 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-0.00000 -3.14101 D115 3.13999 0.00000 -0.00000 0.00000 0.00000 3.13999 D116 -0.00103 0.00000 -0.00000 0.00000 -0.00000 -0.00103 D117 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D118 -3.13993 0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13902 0.00000 0.00000 0.00000 0.00000 3.13903 D120 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D121 0.00057 0.00000 -0.00000 0.00000 -0.00000 0.00057 D122 3.14076 -0.00000 -0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D124 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.027269D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563764 2.599345 2 9 0 -3.557640 -0.956633 1.729427 3 9 0 -6.923131 -0.957277 -1.513403 4 8 0 -0.782906 0.324100 -1.209759 5 7 0 -2.191452 1.985873 0.816354 6 7 0 1.565469 -1.040961 0.233162 7 7 0 -1.983736 2.729476 -0.291346 8 7 0 -3.807513 3.454266 0.812080 9 7 0 8.668246 0.759133 -1.745505 10 6 0 -1.504159 -0.181149 -0.113050 11 6 0 -0.862870 -1.542492 0.272650 12 6 0 -1.381604 0.814053 1.060328 13 6 0 -2.968663 -0.393861 -0.487144 14 6 0 -0.774667 -2.470202 -0.935778 15 6 0 0.493710 -1.360421 0.886703 16 6 0 -3.929640 -0.773787 0.442628 17 6 0 -3.407237 -0.212298 -1.795935 18 6 0 2.658688 -0.932238 1.061393 19 6 0 -5.260512 -0.969862 0.133247 20 6 0 -4.733914 -0.398493 -2.159670 21 6 0 -3.287273 2.421184 1.450478 22 6 0 2.399401 -1.179304 2.382286 23 6 0 -5.637026 -0.774496 -1.183375 24 6 0 3.956224 -0.572928 0.480100 25 6 0 -2.977930 3.597060 -0.246058 26 6 0 5.120884 -0.526468 1.254039 27 6 0 4.038291 -0.268104 -0.882555 28 6 0 6.333159 -0.183546 0.688094 29 6 0 5.245848 0.075431 -1.460251 30 6 0 6.401984 0.119867 -0.675902 31 6 0 7.652173 0.472702 -1.265721 32 1 0 -1.515925 -1.984389 1.025788 33 1 0 -0.339412 1.116157 1.146264 34 1 0 -1.705987 0.376722 1.999350 35 1 0 -0.102077 -2.047172 -1.677557 36 1 0 -1.756504 -2.606806 -1.385847 37 1 0 -0.393712 -3.443794 -0.632944 38 1 0 -1.027714 1.260012 -1.300205 39 1 0 -2.679613 0.076315 -2.539470 40 1 0 -5.971670 -1.260284 0.890814 41 1 0 -5.066803 -0.256772 -3.176834 42 1 0 -3.654548 1.967349 2.355638 43 1 0 3.074137 -1.158206 3.220542 44 1 0 -3.100065 4.356500 -0.999987 45 1 0 5.085371 -0.764275 2.307562 46 1 0 3.139057 -0.304040 -1.478857 47 1 0 7.227466 -0.151304 1.293106 48 1 0 5.300261 0.309943 -2.513441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433553 0.000000 3 F 8.724414 4.673594 0.000000 4 O 4.518220 4.240076 6.279848 0.000000 5 N 4.941076 3.370239 6.039759 2.975000 0.000000 6 N 2.557699 5.337805 8.666823 3.075756 4.859659 7 N 5.851976 4.488663 6.283566 2.841005 1.350219 8 N 7.008545 4.512204 5.880192 4.799377 2.183541 9 N 9.328327 12.825415 15.687287 9.476315 11.225018 10 C 3.786424 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118849 6.345016 2.384973 3.809213 12 C 3.543175 2.884121 6.361622 2.398289 1.445177 13 C 4.970130 2.361524 4.124132 2.411467 2.822463 14 C 3.954059 4.139945 6.358160 2.807714 4.993381 15 C 1.743190 4.157723 7.805931 2.976997 4.291005 16 C 5.210341 1.351913 3.580603 3.719902 3.282787 17 C 6.197072 3.606222 3.605042 2.741978 3.624106 18 C 2.533413 6.252168 9.921767 4.310579 5.665622 19 C 6.521203 2.334039 2.340068 4.850459 4.315337 20 C 7.351728 4.101246 2.350015 4.127340 4.583234 21 C 5.785853 3.400082 5.780836 4.212657 1.338818 22 C 1.710243 5.996845 10.106201 5.028925 5.791927 23 C 7.462529 3.583495 1.340296 4.976956 4.846704 24 C 3.971303 7.626677 11.067165 5.110737 6.667417 25 C 6.971835 4.997472 6.157334 4.056983 2.084033 26 C 4.692076 8.702173 12.365380 6.453565 7.744267 27 C 4.963277 8.061928 11.001168 4.868440 6.839327 28 C 6.063136 9.975466 13.460106 7.382271 8.797261 29 C 6.277401 9.420223 12.212836 6.039078 8.009129 30 C 6.748278 10.302358 13.394788 7.207591 8.919414 31 C 8.171021 11.690758 14.647378 8.436573 10.174560 32 H 2.788264 2.391650 6.061380 3.296074 4.032763 33 H 3.236355 3.872148 7.397184 2.524854 2.072510 34 H 3.184848 2.297675 6.429431 3.339645 2.055364 35 H 4.387108 4.973703 6.909529 2.511034 5.181749 36 H 4.820567 3.958800 5.425057 3.093397 5.111904 37 H 3.909440 4.666605 7.042108 3.831607 5.900306 38 H 5.131303 4.526887 6.302203 0.971618 2.522099 39 H 6.390605 4.478994 4.486488 2.329598 3.891820 40 H 6.939267 2.573523 2.603334 5.817728 4.983285 41 H 8.299052 5.180616 2.589144 4.749586 5.407648 42 H 5.648266 2.991856 5.848637 4.864017 2.123768 43 H 2.442403 6.800332 11.063272 6.058183 6.587244 44 H 7.924999 5.990697 6.566251 4.655478 3.121625 45 H 4.420936 8.664461 12.603220 6.927683 7.920806 46 H 4.892847 7.454174 10.083429 3.981051 6.239072 47 H 6.759888 10.823929 14.448719 8.405736 9.670100 48 H 7.098054 9.902956 12.329526 6.221310 8.367917 6 7 8 9 10 6 N 0.000000 7 N 5.204628 0.000000 8 N 7.029306 2.251451 0.000000 9 N 7.589789 10.929846 13.017278 0.000000 10 C 3.206518 2.955253 4.401993 10.345379 0.000000 11 C 2.479904 4.452431 5.824903 10.010624 1.553470 12 C 3.579178 2.420419 3.594076 10.434327 1.543458 13 C 4.636371 3.280800 4.147256 11.761399 1.526422 14 C 2.980837 5.377155 6.881314 10.012635 2.539450 15 C 1.295314 4.924712 6.456570 8.845568 2.526196 16 C 5.505586 4.074078 4.245920 12.878062 2.557919 17 C 5.434310 3.597802 4.517262 12.114599 2.540626 18 C 1.375833 6.065489 7.817630 6.845012 4.390074 19 C 6.827082 4.960105 4.705839 14.160841 3.846155 20 C 6.769095 4.564899 4.953107 13.458437 3.829779 21 C 6.084193 2.197318 1.321159 12.486438 3.520831 22 C 2.309396 6.452810 7.903246 7.752071 4.739282 23 C 7.345306 5.140045 5.021094 14.398222 4.310249 24 C 2.448621 6.839892 8.752378 5.378741 5.506460 25 C 6.510250 1.320293 1.352130 12.080379 4.057654 26 C 3.734685 7.966493 9.785594 4.820146 6.773432 27 C 2.820812 6.752764 8.847851 4.820413 5.596290 28 C 4.865489 8.866551 10.774148 3.501954 7.878159 29 C 4.202282 7.789556 9.926901 3.501660 6.887916 30 C 5.056264 8.790804 10.842792 2.586243 7.931868 31 C 6.448705 9.944505 12.022121 1.159586 9.251735 32 H 3.318629 4.916727 5.905591 10.905242 2.132783 33 H 3.019186 2.715386 4.195969 9.467190 2.150701 34 H 3.978902 3.295434 3.911176 11.036072 2.194125 35 H 2.728373 5.317761 7.084798 9.208612 2.809903 36 H 4.013548 5.452107 6.765657 10.960579 2.750909 37 H 3.219028 6.383896 7.831051 10.050944 3.485432 38 H 3.790816 2.022646 4.123564 9.719095 1.926988 39 H 5.191966 3.546487 4.890358 11.396074 2.708411 40 H 7.568955 5.763619 5.188136 15.011841 4.704352 41 H 7.498670 5.171945 5.591874 13.846744 4.699460 42 H 6.387754 3.221642 2.148695 13.043405 3.915946 43 H 3.348770 7.282136 8.627438 7.722167 5.747023 44 H 7.240196 2.096561 2.144317 12.328422 4.891199 45 H 4.095046 8.302584 9.955699 5.620064 7.044240 46 H 2.439311 6.070865 8.223630 5.636787 4.841486 47 H 5.828652 9.780370 11.619048 3.483949 8.844176 48 H 4.828814 7.990523 10.193008 3.483507 7.232094 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053864 0.000000 15 C 1.500173 2.876679 3.848340 2.482304 0.000000 16 C 3.166209 3.065172 1.390071 3.838187 4.484123 17 C 3.538681 3.648949 1.392209 3.573294 4.871563 18 C 3.660041 4.401533 5.861305 4.259337 2.213818 19 C 4.436958 4.368954 2.443201 4.849396 5.816468 20 C 4.712738 4.803816 2.431764 4.633091 6.126479 21 C 4.793301 2.523224 3.432254 5.994419 5.377193 22 C 3.901907 4.474041 6.137317 4.769766 2.429245 23 C 5.049990 5.066193 2.783843 5.155508 6.497265 24 C 4.920036 5.545519 6.994404 5.290150 3.574140 25 C 5.581893 3.464105 3.998206 6.491668 6.157276 26 C 6.148231 6.642053 8.275873 6.582623 4.716053 27 C 5.194222 5.858423 7.019229 5.293074 4.109439 28 C 7.334995 7.787896 9.378129 7.641134 5.960172 29 C 6.552637 7.128955 8.285250 6.557585 5.491146 30 C 7.512742 8.005038 9.386617 7.634155 6.288140 31 C 8.884455 9.334675 10.684534 8.932031 7.696549 32 H 1.090399 2.801877 2.632336 2.152491 2.108864 33 H 2.847038 1.088493 3.444001 4.169691 2.625815 34 H 2.715828 1.085470 2.893233 4.193722 3.015678 35 H 2.153326 4.161708 3.516793 1.086999 2.720665 36 H 2.163783 4.222156 2.678455 1.088682 3.432408 37 H 2.157582 4.687469 3.994211 1.088447 2.727139 38 H 3.217930 2.428216 2.676499 3.756506 3.736839 39 H 3.718751 3.897131 2.125242 3.561656 4.885985 40 H 5.153796 5.039873 3.415774 5.639963 6.466157 41 H 5.587939 5.716721 3.414003 5.323912 6.974932 42 H 4.944825 2.859055 3.758612 6.230489 5.517233 43 H 4.933332 5.330099 7.130680 5.814604 3.485154 44 H 6.436051 4.443752 4.779770 7.212174 7.011276 45 H 6.334672 6.772627 8.533174 6.911547 4.843303 46 H 4.540589 5.304146 6.188360 4.506043 3.702658 47 H 8.272259 8.666152 10.353220 8.624346 6.853510 48 H 7.012702 7.594292 8.542618 6.864617 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619218 6.743745 0.000000 19 C 1.380356 2.780337 7.973494 0.000000 20 C 2.749484 1.388180 8.081504 2.420999 0.000000 21 C 3.411193 4.181964 6.837491 4.138594 4.803803 22 C 6.632004 7.218704 1.368586 7.986007 8.492539 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888510 7.715631 1.466494 9.231797 9.083904 25 C 4.525963 4.134928 7.348158 5.119651 4.765484 26 C 9.090189 9.062555 2.502832 10.451132 10.430093 27 C 8.093191 7.501551 2.474533 9.380408 8.865642 28 C 10.282688 10.052191 3.768504 11.633544 11.429613 29 C 9.409129 8.664373 3.750664 10.677803 10.015461 30 C 10.430349 9.878544 4.258801 11.741211 11.246266 31 C 11.773299 11.093282 5.685438 13.068111 12.448827 32 H 2.762544 3.831382 4.305309 3.980933 4.797673 33 H 4.117855 4.453413 3.632042 5.440120 5.703948 34 H 2.948166 4.200641 4.652261 4.234415 5.202571 35 H 4.557074 3.782177 4.045584 5.572167 4.940090 36 H 3.380207 2.937135 5.318560 4.155154 3.786874 37 H 4.559449 4.569076 4.300679 5.512996 5.517437 38 H 3.949048 2.841756 4.896189 4.994367 4.150330 39 H 3.343374 1.079620 6.517734 3.859914 2.142392 40 H 2.146494 3.859172 8.638275 1.078888 3.402966 41 H 3.828962 2.159402 8.837536 3.391557 1.079594 42 H 3.353969 4.695486 7.066798 4.018128 5.210590 43 H 7.544367 8.250333 2.210335 8.890064 9.512598 44 H 5.393438 4.647774 8.085993 5.858487 5.159872 45 H 9.205895 9.448163 2.733119 10.573893 10.793903 46 H 7.340248 6.554611 2.660499 8.578750 7.902917 47 H 11.206775 11.074422 4.640827 12.568409 12.452204 48 H 9.752122 8.752604 4.615231 10.962334 10.065371 21 22 23 24 25 21 C 0.000000 22 C 6.794854 0.000000 23 C 4.761396 8.801248 0.000000 24 C 7.897758 2.531738 9.738492 0.000000 25 C 2.087250 7.657515 5.201909 8.123952 0.000000 26 C 8.912033 3.017550 11.033365 1.399133 9.211110 27 C 8.144888 3.765027 9.693229 1.398743 8.035669 28 C 9.995926 4.397302 12.130002 2.417581 10.092670 29 C 9.316064 4.943855 10.919524 2.418359 9.028104 30 C 10.183283 5.202022 12.082847 2.792499 10.012913 31 C 11.438785 6.605202 13.347850 4.219156 11.126563 32 H 4.767295 4.221140 4.829878 5.677535 5.908267 33 H 3.238136 3.781268 6.088227 4.663611 3.880105 34 H 2.642262 4.407048 5.187303 5.938905 4.126775 35 H 6.316350 4.846948 5.700840 4.826872 6.494387 36 H 5.972326 5.788621 4.296139 6.344579 6.424869 37 H 6.863768 4.692654 5.909355 5.329417 7.510092 38 H 3.744354 5.590717 5.039705 5.600785 3.221236 39 H 4.667692 7.183080 3.362910 7.319402 4.212407 40 H 4.590470 8.503287 2.156440 9.960132 5.817968 41 H 5.634731 9.354094 2.137071 9.741054 5.273031 42 H 1.077113 6.822935 4.896177 8.239812 3.143660 43 H 7.510838 1.076284 9.768628 2.937796 8.441409 44 H 3.128142 8.504647 5.726859 8.733907 1.077067 45 H 8.999051 2.718873 11.276372 2.156666 9.516252 46 H 7.570043 4.027604 8.793649 2.139527 7.359069 47 H 10.825996 5.055028 13.115506 3.397024 10.980408 48 H 9.691013 5.882260 11.071103 3.398115 9.191006 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798887 6.118555 8.060098 7.492984 8.367612 33 H 5.703040 5.019618 6.813394 6.250773 7.054027 34 H 6.926573 6.458940 8.164628 7.770948 8.541788 35 H 6.179492 4.575998 7.105045 5.757862 6.928361 36 H 7.654755 6.269169 8.695750 7.498858 8.631321 37 H 6.517842 5.458018 7.591123 6.698807 7.673527 38 H 6.893543 5.307916 7.760131 6.386425 7.542553 39 H 8.694930 6.927786 9.576781 7.998603 9.270932 40 H 11.122733 10.214136 12.353513 11.538820 12.548575 41 H 11.112800 9.389706 12.037531 10.459818 11.744343 42 H 9.189170 8.640771 10.351876 9.866986 10.664768 43 H 2.907817 4.307816 4.240811 5.305469 5.281128 44 H 9.823849 8.506285 10.604119 9.391148 10.408796 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141610 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372403 3.318446 0.000000 34 H 9.911865 2.561013 1.772582 0.000000 35 H 8.163809 3.051389 4.246992 4.686942 0.000000 36 H 9.900556 2.502252 4.720190 4.512599 1.770709 37 H 8.970820 2.478027 4.895068 4.821553 1.768282 38 H 8.715589 4.021781 2.545519 3.482430 3.454947 39 H 10.417550 4.279221 4.488034 4.651782 3.449026 40 H 13.901906 4.516217 6.118420 4.701563 6.455063 41 H 12.882423 5.766752 6.551514 6.203973 5.486516 42 H 11.966209 4.685984 3.630047 2.540458 6.708434 43 H 6.613987 5.154434 4.596485 5.166905 5.905080 44 H 11.435258 6.842524 4.767328 5.174756 7.103101 45 H 4.570223 6.834379 5.857722 6.893433 6.666080 46 H 4.584427 5.546680 4.583444 6.002983 3.685504 47 H 2.667837 8.937479 7.673699 8.976869 8.132734 48 H 2.667356 8.015640 6.771213 8.334102 5.953146 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935829 4.793014 0.000000 39 H 3.063023 4.609919 2.380270 0.000000 40 H 4.976337 6.180872 5.966168 4.938723 0.000000 41 H 4.437158 6.202118 4.704956 2.493162 4.286208 42 H 6.206785 6.988930 4.556948 5.337471 4.234664 43 H 6.830253 5.665619 6.565829 8.234526 9.341557 44 H 7.102230 8.264602 3.738049 4.568016 6.585552 45 H 7.990460 6.771023 7.381296 9.192132 11.158466 46 H 5.410905 4.801466 4.454229 5.926760 9.462298 47 H 9.691130 8.522471 8.767273 10.625002 13.251750 48 H 7.718602 7.074471 6.512898 7.983335 11.879015 41 42 43 44 45 41 H 0.000000 42 H 6.127759 0.000000 43 H 10.392974 7.469428 0.000000 44 H 5.467083 4.156406 9.292234 0.000000 45 H 11.550013 9.156979 2.243608 10.206057 0.000000 46 H 8.379826 8.125000 4.776836 7.802345 4.282164 47 H 13.082069 11.137141 4.688177 11.499412 2.448148 48 H 10.403713 10.326835 6.323737 9.446197 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901105 0.0620181 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3306910191 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2908755451 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2229. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 1329 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1435 401. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000557 -0.000003205 -0.000001985 2 9 0.000000381 -0.000003327 -0.000000817 3 9 0.000000086 0.000000043 -0.000000549 4 8 -0.000000274 0.000001428 0.000000656 5 7 -0.000000398 -0.000001722 0.000002989 6 7 0.000000193 0.000000094 -0.000001260 7 7 -0.000000859 -0.000000193 0.000003932 8 7 -0.000000812 -0.000002032 0.000005095 9 7 -0.000000426 0.000004789 0.000000393 10 6 -0.000000001 -0.000000287 0.000000008 11 6 0.000000516 -0.000000680 -0.000001809 12 6 -0.000000116 -0.000001803 0.000001334 13 6 0.000000039 -0.000000189 -0.000000124 14 6 0.000000583 0.000001051 -0.000003040 15 6 0.000000525 -0.000001038 -0.000001833 16 6 0.000000263 -0.000001692 -0.000000583 17 6 -0.000000117 0.000001424 0.000000167 18 6 0.000000350 -0.000000562 -0.000001458 19 6 0.000000224 -0.000001672 -0.000000709 20 6 -0.000000103 0.000001524 0.000000007 21 6 -0.000000698 -0.000002920 0.000003508 22 6 0.000000542 -0.000002584 -0.000001684 23 6 0.000000121 -0.000000026 -0.000000358 24 6 0.000000132 0.000000459 -0.000001008 25 6 -0.000001164 -0.000000594 0.000005180 26 6 0.000000226 -0.000000219 -0.000001064 27 6 -0.000000030 0.000002314 -0.000000549 28 6 0.000000093 0.000000859 -0.000000721 29 6 -0.000000191 0.000003437 -0.000000191 30 6 -0.000000146 0.000002703 -0.000000236 31 6 -0.000000207 0.000003837 0.000000048 32 1 0.000000637 -0.000001792 -0.000002386 33 1 -0.000000242 -0.000001635 0.000001634 34 1 0.000000036 -0.000003159 0.000000803 35 1 0.000000411 0.000002199 -0.000002589 36 1 0.000000576 0.000001338 -0.000003204 37 1 0.000000885 0.000000721 -0.000004423 38 1 -0.000000485 0.000001420 0.000001906 39 1 -0.000000269 0.000002609 0.000000463 40 1 0.000000416 -0.000002882 -0.000001016 41 1 -0.000000239 0.000002783 0.000000242 42 1 -0.000000397 -0.000004191 0.000003104 43 1 0.000000620 -0.000003433 -0.000001633 44 1 -0.000001352 0.000000430 0.000006237 45 1 0.000000390 -0.000001662 -0.000001305 46 1 -0.000000068 0.000002869 -0.000000537 47 1 0.000000127 0.000000315 -0.000000714 48 1 -0.000000335 0.000004856 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006237 RMS 0.000001818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000032 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=-2.03D-11 R= 8.97D-01 Trust test= 8.97D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00080 0.00255 0.00323 0.00387 0.00638 Eigenvalues --- 0.00789 0.00988 0.01257 0.01404 0.01604 Eigenvalues --- 0.01722 0.01868 0.01921 0.02113 0.02121 Eigenvalues --- 0.02180 0.02183 0.02193 0.02222 0.02229 Eigenvalues --- 0.02235 0.02241 0.02256 0.02266 0.02284 Eigenvalues --- 0.02295 0.02316 0.02320 0.02332 0.02457 Eigenvalues --- 0.02491 0.02538 0.03151 0.03454 0.03935 Eigenvalues --- 0.04933 0.05067 0.05199 0.05285 0.05569 Eigenvalues --- 0.05669 0.05746 0.06033 0.06369 0.06658 Eigenvalues --- 0.07673 0.08278 0.08588 0.09350 0.12729 Eigenvalues --- 0.14732 0.15511 0.15595 0.15982 0.15991 Eigenvalues --- 0.16000 0.16001 0.16003 0.16009 0.16016 Eigenvalues --- 0.16036 0.16056 0.16073 0.16518 0.17120 Eigenvalues --- 0.17967 0.19451 0.20520 0.21930 0.22223 Eigenvalues --- 0.22419 0.22842 0.23158 0.23889 0.23979 Eigenvalues --- 0.24236 0.24443 0.24689 0.24971 0.25094 Eigenvalues --- 0.25196 0.25835 0.26055 0.27104 0.27795 Eigenvalues --- 0.28399 0.29509 0.29811 0.30177 0.31822 Eigenvalues --- 0.32421 0.33186 0.33777 0.34659 0.34940 Eigenvalues --- 0.34985 0.35050 0.35263 0.35421 0.35885 Eigenvalues --- 0.35934 0.35955 0.35986 0.36021 0.36069 Eigenvalues --- 0.36156 0.36297 0.36429 0.36502 0.36821 Eigenvalues --- 0.37558 0.41719 0.42058 0.42279 0.42965 Eigenvalues --- 0.43536 0.44851 0.45429 0.46320 0.46796 Eigenvalues --- 0.47004 0.47429 0.47971 0.48171 0.48344 Eigenvalues --- 0.48576 0.49746 0.49937 0.51569 0.52439 Eigenvalues --- 0.53551 0.53842 0.55962 0.57257 0.61312 Eigenvalues --- 0.65528 0.66988 1.28807 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-2.13193916D-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: 0.57050 0.42950 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001453 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 -0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 0.00000 2.55154 R8 2.73099 -0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 -0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 -0.00000 -0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 -0.00000 0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 -0.00000 0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 -0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 -0.00000 -0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 -0.00000 -0.00000 0.00000 0.00000 2.05695 R23 2.05124 0.00000 0.00000 -0.00000 0.00000 2.05124 R24 2.62685 -0.00000 -0.00000 0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 0.00000 -0.00000 0.00000 2.05413 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 0.00000 -0.00000 0.00000 -0.00000 2.62328 R31 2.04019 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 0.000097 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-8.153049D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747129 -1.563765 2.599350 2 9 0 -3.557642 -0.956626 1.729429 3 9 0 -6.923130 -0.957278 -1.513405 4 8 0 -0.782904 0.324095 -1.209759 5 7 0 -2.191449 1.985874 0.816349 6 7 0 1.565468 -1.040961 0.233167 7 7 0 -1.983732 2.729474 -0.291354 8 7 0 -3.807509 3.454268 0.812070 9 7 0 8.668239 0.759145 -1.745508 10 6 0 -1.504159 -0.181151 -0.113048 11 6 0 -0.862870 -1.542493 0.272655 12 6 0 -1.381602 0.814055 1.060327 13 6 0 -2.968662 -0.393862 -0.487143 14 6 0 -0.774668 -2.470207 -0.935769 15 6 0 0.493709 -1.360421 0.886709 16 6 0 -3.929640 -0.773784 0.442629 17 6 0 -3.407235 -0.212304 -1.795936 18 6 0 2.658688 -0.932239 1.061396 19 6 0 -5.260512 -0.969859 0.133247 20 6 0 -4.733911 -0.398498 -2.159671 21 6 0 -3.287271 2.421187 1.450470 22 6 0 2.399403 -1.179306 2.382289 23 6 0 -5.637025 -0.774497 -1.183376 24 6 0 3.956223 -0.572928 0.480102 25 6 0 -2.977925 3.597059 -0.246069 26 6 0 5.120889 -0.526493 1.254033 27 6 0 4.038283 -0.268077 -0.882548 28 6 0 6.333162 -0.183568 0.688087 29 6 0 5.245839 0.075461 -1.460245 30 6 0 6.401980 0.119873 -0.675903 31 6 0 7.652168 0.472710 -1.265724 32 1 0 -1.515925 -1.984387 1.025795 33 1 0 -0.339410 1.116158 1.146262 34 1 0 -1.705987 0.376726 1.999349 35 1 0 -0.102078 -2.047180 -1.677549 36 1 0 -1.756505 -2.606811 -1.385839 37 1 0 -0.393715 -3.443799 -0.632932 38 1 0 -1.027711 1.260006 -1.300207 39 1 0 -2.679609 0.076306 -2.539470 40 1 0 -5.971672 -1.260277 0.890814 41 1 0 -5.066799 -0.256780 -3.176836 42 1 0 -3.654548 1.967355 2.355631 43 1 0 3.074139 -1.158208 3.220544 44 1 0 -3.100059 4.356497 -0.999999 45 1 0 5.085381 -0.764324 2.307552 46 1 0 3.139044 -0.303994 -1.478844 47 1 0 7.227474 -0.151346 1.293093 48 1 0 5.300246 0.309994 -2.513431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433557 0.000000 3 F 8.724417 4.673594 0.000000 4 O 4.518221 4.240076 6.279847 0.000000 5 N 4.941080 3.370238 6.039759 2.975000 0.000000 6 N 2.557699 5.337805 8.666822 3.075754 4.859656 7 N 5.851980 4.488662 6.283566 2.841004 1.350219 8 N 7.008549 4.512203 5.880192 4.799377 2.183541 9 N 9.328327 12.825413 15.687280 9.476307 11.225008 10 C 3.786426 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118850 6.345016 2.384973 3.809212 12 C 3.543179 2.884121 6.361622 2.398289 1.445177 13 C 4.970132 2.361524 4.124132 2.411467 2.822463 14 C 3.954057 4.139946 6.358160 2.807715 4.993380 15 C 1.743189 4.157724 7.805931 2.976997 4.291004 16 C 5.210344 1.351913 3.580603 3.719902 3.282786 17 C 6.197074 3.606222 3.605042 2.741977 3.624106 18 C 2.533413 6.252169 9.921767 4.310578 5.665622 19 C 6.521207 2.334039 2.340068 4.850459 4.315336 20 C 7.351730 4.101246 2.350015 4.127340 4.583235 21 C 5.785858 3.400079 5.780834 4.212656 1.338818 22 C 1.710243 5.996848 10.106203 5.028926 5.791930 23 C 7.462532 3.583495 1.340296 4.976956 4.846703 24 C 3.971303 7.626677 11.067163 5.110734 6.667413 25 C 6.971839 4.997470 6.157334 4.056983 2.084033 26 C 4.692076 8.702178 12.365382 6.453568 7.744278 27 C 4.963276 8.061922 11.001161 4.868427 6.839306 28 C 6.063137 9.975470 13.460106 7.382272 8.797268 29 C 6.277400 9.420217 12.212828 6.039065 8.009108 30 C 6.748278 10.302356 13.394783 7.207585 8.919406 31 C 8.171021 11.690756 14.647372 8.436567 10.174551 32 H 2.788264 2.391652 6.061381 3.296075 4.032762 33 H 3.236358 3.872148 7.397184 2.524854 2.072510 34 H 3.184852 2.297675 6.429431 3.339645 2.055364 35 H 4.387107 4.973704 6.909528 2.511035 5.181749 36 H 4.820566 3.958800 5.425057 3.093398 5.111904 37 H 3.909437 4.666606 7.042108 3.831608 5.900306 38 H 5.131305 4.526887 6.302203 0.971618 2.522098 39 H 6.390605 4.478994 4.486488 2.329597 3.891821 40 H 6.939271 2.573523 2.603335 5.817727 4.983284 41 H 8.299053 5.180616 2.589144 4.749585 5.407648 42 H 5.648271 2.991852 5.848635 4.864015 2.123768 43 H 2.442404 6.800337 11.063274 6.058184 6.587248 44 H 7.925003 5.990696 6.566251 4.655478 3.121625 45 H 4.420937 8.664471 12.603225 6.927691 7.920829 46 H 4.892846 7.454163 10.083417 3.981027 6.239035 47 H 6.759889 10.823936 14.448721 8.405740 9.670114 48 H 7.098054 9.902947 12.329514 6.221292 8.367885 6 7 8 9 10 6 N 0.000000 7 N 5.204625 0.000000 8 N 7.029303 2.251452 0.000000 9 N 7.589788 10.929833 13.017265 0.000000 10 C 3.206516 2.955253 4.401993 10.345373 0.000000 11 C 2.479903 4.452431 5.824903 10.010622 1.553470 12 C 3.579176 2.420419 3.594076 10.434320 1.543458 13 C 4.636369 3.280800 4.147256 11.761393 1.526422 14 C 2.980838 5.377155 6.881314 10.012636 2.539450 15 C 1.295314 4.924712 6.456569 8.845567 2.526196 16 C 5.505585 4.074077 4.245920 12.878058 2.557920 17 C 5.434308 3.597802 4.517263 12.114591 2.540626 18 C 1.375832 6.065488 7.817629 6.845012 4.390074 19 C 6.827081 4.960104 4.705838 14.160836 3.846155 20 C 6.769092 4.564899 4.953108 13.458429 3.829779 21 C 6.084190 2.197318 1.321159 12.486428 3.520830 22 C 2.309396 6.452813 7.903250 7.752071 4.739284 23 C 7.345305 5.140045 5.021094 14.398216 4.310249 24 C 2.448620 6.839888 8.752374 5.378741 5.506458 25 C 6.510246 1.320293 1.352130 12.080365 4.057653 26 C 3.734684 7.966503 9.785606 4.820146 6.773435 27 C 2.820812 6.752739 8.847827 4.820413 5.596279 28 C 4.865488 8.866557 10.774156 3.501954 7.878160 29 C 4.202281 7.789530 9.926876 3.501660 6.887906 30 C 5.056263 8.790794 10.842783 2.586243 7.931863 31 C 6.448704 9.944493 12.022109 1.159586 9.251730 32 H 3.318629 4.916727 5.905591 10.905241 2.132783 33 H 3.019183 2.715386 4.195969 9.467182 2.150701 34 H 3.978901 3.295434 3.911176 11.036066 2.194125 35 H 2.728373 5.317761 7.084798 9.208612 2.809903 36 H 4.013549 5.452106 6.765656 10.960580 2.750909 37 H 3.219030 6.383896 7.831051 10.050948 3.485432 38 H 3.790813 2.022646 4.123564 9.719085 1.926988 39 H 5.191963 3.546488 4.890359 11.396065 2.708411 40 H 7.568955 5.763618 5.188134 15.011837 4.704352 41 H 7.498668 5.171946 5.591875 13.846735 4.699460 42 H 6.387752 3.221642 2.148695 13.043396 3.915945 43 H 3.348770 7.282140 8.627443 7.722167 5.747025 44 H 7.240193 2.096561 2.144317 12.328405 4.891199 45 H 4.095045 8.302608 9.955727 5.620064 7.044248 46 H 2.439312 6.070823 8.223590 5.636787 4.841468 47 H 5.828651 9.780384 11.619066 3.483949 8.844181 48 H 4.828814 7.990484 10.192969 3.483507 7.232080 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053864 0.000000 15 C 1.500173 2.876679 3.848340 2.482304 0.000000 16 C 3.166209 3.065172 1.390071 3.838187 4.484124 17 C 3.538681 3.648949 1.392209 3.573293 4.871562 18 C 3.660040 4.401533 5.861305 4.259337 2.213818 19 C 4.436958 4.368954 2.443201 4.849396 5.816468 20 C 4.712738 4.803816 2.431764 4.633090 6.126479 21 C 4.793300 2.523224 3.432253 5.994418 5.377193 22 C 3.901907 4.474044 6.137319 4.769765 2.429245 23 C 5.049990 5.066193 2.783843 5.155508 6.497265 24 C 4.920035 5.545517 6.994402 5.290150 3.574140 25 C 5.581893 3.464106 3.998206 6.491667 6.157275 26 C 6.148230 6.642061 8.275875 6.582617 4.716053 27 C 5.194221 5.858406 7.019219 5.293081 4.109439 28 C 7.334994 7.787901 9.378129 7.641130 5.960171 29 C 6.552636 7.128939 8.285240 6.557591 5.491146 30 C 7.512741 8.005032 9.386612 7.634155 6.288139 31 C 8.884454 9.334668 10.684529 8.932032 7.696549 32 H 1.090399 2.801876 2.632336 2.152491 2.108864 33 H 2.847038 1.088493 3.444001 4.169690 2.625814 34 H 2.715828 1.085470 2.893234 4.193722 3.015678 35 H 2.153325 4.161708 3.516793 1.086999 2.720665 36 H 2.163783 4.222156 2.678455 1.088682 3.432408 37 H 2.157582 4.687469 3.994211 1.088447 2.727140 38 H 3.217930 2.428216 2.676498 3.756506 3.736839 39 H 3.718750 3.897131 2.125242 3.561655 4.885984 40 H 5.153797 5.039873 3.415774 5.639963 6.466158 41 H 5.587939 5.716722 3.414003 5.323911 6.974931 42 H 4.944824 2.859055 3.758610 6.230488 5.517233 43 H 4.933332 5.330103 7.130681 5.814602 3.485154 44 H 6.436051 4.443752 4.779770 7.212174 7.011276 45 H 6.334670 6.772646 8.533181 6.911537 4.843303 46 H 4.540589 5.304118 6.188345 4.506057 3.702657 47 H 8.272258 8.666163 10.353224 8.624339 6.853510 48 H 7.012701 7.594268 8.542604 6.864627 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619218 6.743743 0.000000 19 C 1.380356 2.780337 7.973494 0.000000 20 C 2.749484 1.388180 8.081503 2.420999 0.000000 21 C 3.411191 4.181963 6.837491 4.138592 4.803802 22 C 6.632006 7.218704 1.368586 7.986009 8.492540 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888509 7.715627 1.466494 9.231796 9.083901 25 C 4.525962 4.134928 7.348157 5.119650 4.765484 26 C 9.090192 9.062556 2.502832 10.451135 10.430093 27 C 8.093184 7.501541 2.474532 9.380401 8.865633 28 C 10.282690 10.052190 3.768504 11.633545 11.429612 29 C 9.409121 8.664363 3.750664 10.677795 10.015450 30 C 10.430346 9.878538 4.258801 11.741208 11.246260 31 C 11.773296 11.093275 5.685438 13.068107 12.448819 32 H 2.762546 3.831383 4.305309 3.980934 4.797674 33 H 4.117855 4.453413 3.632042 5.440120 5.703948 34 H 2.948167 4.200641 4.652261 4.234416 5.202572 35 H 4.557074 3.782175 4.045583 5.572167 4.940089 36 H 3.380207 2.937134 5.318560 4.155153 3.786873 37 H 4.559449 4.569075 4.300679 5.512996 5.517436 38 H 3.949047 2.841756 4.896188 4.994366 4.150330 39 H 3.343374 1.079620 6.517731 3.859914 2.142392 40 H 2.146494 3.859172 8.638276 1.078888 3.402966 41 H 3.828962 2.159402 8.837534 3.391557 1.079593 42 H 3.353967 4.695485 7.066799 4.018125 5.210589 43 H 7.544370 8.250334 2.210335 8.890067 9.512599 44 H 5.393437 4.647775 8.085991 5.858487 5.159873 45 H 9.205902 9.448167 2.733119 10.573899 10.793907 46 H 7.340235 6.554595 2.660498 8.578738 7.902903 47 H 11.206780 11.074423 4.640827 12.568413 12.452205 48 H 9.752110 8.752589 4.615231 10.962323 10.065357 21 22 23 24 25 21 C 0.000000 22 C 6.794858 0.000000 23 C 4.761395 8.801250 0.000000 24 C 7.897756 2.531738 9.738490 0.000000 25 C 2.087250 7.657518 5.201909 8.123947 0.000000 26 C 8.912045 3.017551 11.033366 1.399133 9.211122 27 C 8.144867 3.765027 9.693221 1.398743 8.035643 28 C 9.995934 4.397303 12.130002 2.417581 10.092677 29 C 9.316043 4.943855 10.919515 2.418359 9.028076 30 C 10.183276 5.202022 12.082842 2.792499 10.012902 31 C 11.438776 6.605202 13.347844 4.219156 11.126550 32 H 4.767294 4.221140 4.829879 5.677535 5.908267 33 H 3.238137 3.781271 6.088227 4.663608 3.880105 34 H 2.642262 4.407051 5.187303 5.938903 4.126775 35 H 6.316349 4.846947 5.700839 4.826871 6.494387 36 H 5.972324 5.788620 4.296138 6.344579 6.424869 37 H 6.863767 4.692652 5.909354 5.329418 7.510092 38 H 3.744353 5.590719 5.039705 5.600781 3.221235 39 H 4.667691 7.183080 3.362910 7.319398 4.212408 40 H 4.590468 8.503290 2.156440 9.960132 5.817966 41 H 5.634731 9.354095 2.137071 9.741050 5.273032 42 H 1.077113 6.822940 4.896175 8.239810 3.143660 43 H 7.510844 1.076284 9.768630 2.937797 8.441413 44 H 3.128142 8.504650 5.726859 8.733902 1.077067 45 H 8.999076 2.718874 11.276377 2.156665 9.516278 46 H 7.570008 4.027603 8.793637 2.139527 7.359026 47 H 10.826013 5.055029 13.115508 3.397024 10.980425 48 H 9.690980 5.882259 11.071091 3.398115 9.190965 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798886 6.118555 8.060097 7.492985 8.367611 33 H 5.703050 5.019599 6.813400 6.250755 7.054021 34 H 6.926581 6.458927 8.164634 7.770935 8.541784 35 H 6.179486 4.576005 7.105040 5.757867 6.928361 36 H 7.654750 6.269174 8.695745 7.498862 8.631321 37 H 6.517834 5.458032 7.591117 6.698820 7.673531 38 H 6.893548 5.307897 7.760134 6.386407 7.542545 39 H 8.694930 6.927775 9.576779 7.998591 9.270925 40 H 11.122736 10.214131 12.353515 11.538813 12.548573 41 H 11.112800 9.389696 12.037528 10.459807 11.744336 42 H 9.189183 8.640752 10.351885 9.866968 10.664762 43 H 2.907819 4.307815 4.240812 5.305469 5.281128 44 H 9.823860 8.506257 10.604126 9.391119 10.408784 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141610 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372396 3.318445 0.000000 34 H 9.911860 2.561013 1.772582 0.000000 35 H 8.163809 3.051389 4.246992 4.686942 0.000000 36 H 9.900556 2.502252 4.720190 4.512598 1.770709 37 H 8.970824 2.478026 4.895067 4.821553 1.768282 38 H 8.715579 4.021781 2.545518 3.482429 3.454948 39 H 10.417542 4.279221 4.488034 4.651782 3.449024 40 H 13.901903 4.516219 6.118420 4.701563 6.455063 41 H 12.882415 5.766752 6.551514 6.203973 5.486515 42 H 11.966202 4.685982 3.630048 2.540458 6.708433 43 H 6.613988 5.154434 4.596488 5.166909 5.905078 44 H 11.435243 6.842524 4.767328 5.174757 7.103101 45 H 4.570224 6.834377 5.857744 6.893451 6.666069 46 H 4.584428 5.546681 4.583411 6.002960 3.685519 47 H 2.667837 8.937478 7.673712 8.976880 8.132726 48 H 2.667356 8.015640 6.771187 8.334082 5.953156 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935829 4.793015 0.000000 39 H 3.063022 4.609917 2.380270 0.000000 40 H 4.976337 6.180872 5.966167 4.938723 0.000000 41 H 4.437157 6.202117 4.704955 2.493162 4.286208 42 H 6.206783 6.988929 4.556947 5.337470 4.234661 43 H 6.830252 5.665617 6.565831 8.234526 9.341561 44 H 7.102230 8.264602 3.738048 4.568018 6.585551 45 H 7.990451 6.771006 7.381310 9.192136 11.158474 46 H 5.410916 4.801491 4.454196 5.926743 9.462288 47 H 9.691123 8.522460 8.767280 10.625002 13.251755 48 H 7.718610 7.074491 6.512870 7.983318 11.879005 41 42 43 44 45 41 H 0.000000 42 H 6.127758 0.000000 43 H 10.392975 7.469434 0.000000 44 H 5.467084 4.156406 9.292238 0.000000 45 H 11.550016 9.157005 2.243612 10.206083 0.000000 46 H 8.379813 8.124968 4.776834 7.802300 4.282164 47 H 13.082069 11.137158 4.688179 11.499429 2.448148 48 H 10.403699 10.326806 6.323736 9.446152 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901102 0.0620181 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3309192180 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2911037412 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 2315 2229. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1457 486. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000700 -0.000003294 -0.000002002 2 9 0.000000412 -0.000003329 -0.000000823 3 9 0.000000131 0.000000046 -0.000000525 4 8 -0.000000207 0.000001374 0.000000646 5 7 -0.000000568 -0.000001737 0.000002980 6 7 0.000000328 0.000000122 -0.000001437 7 7 -0.000000806 -0.000000169 0.000003868 8 7 -0.000000976 -0.000002313 0.000005061 9 7 -0.000000453 0.000004750 0.000000403 10 6 0.000000017 -0.000000261 -0.000000023 11 6 0.000000406 -0.000000623 -0.000001886 12 6 -0.000000184 -0.000001823 0.000001326 13 6 0.000000038 -0.000000194 -0.000000091 14 6 0.000000592 0.000001008 -0.000003077 15 6 0.000000423 -0.000001027 -0.000001696 16 6 0.000000211 -0.000001717 -0.000000548 17 6 -0.000000157 0.000001418 0.000000102 18 6 0.000000340 -0.000000684 -0.000001268 19 6 0.000000264 -0.000001674 -0.000000697 20 6 -0.000000101 0.000001525 0.000000034 21 6 -0.000000571 -0.000002785 0.000003739 22 6 0.000000506 -0.000002476 -0.000001674 23 6 0.000000071 -0.000000023 -0.000000421 24 6 0.000000202 0.000000474 -0.000000964 25 6 -0.000001005 -0.000000459 0.000005198 26 6 0.000000185 -0.000000223 -0.000001022 27 6 -0.000000046 0.000002303 -0.000000578 28 6 0.000000051 0.000000844 -0.000000537 29 6 -0.000000285 0.000003405 -0.000000291 30 6 -0.000000185 0.000002686 -0.000000266 31 6 -0.000000043 0.000003930 -0.000000024 32 1 0.000000604 -0.000001799 -0.000002364 33 1 -0.000000244 -0.000001611 0.000001640 34 1 0.000000032 -0.000003163 0.000000802 35 1 0.000000418 0.000002208 -0.000002593 36 1 0.000000594 0.000001348 -0.000003179 37 1 0.000000890 0.000000729 -0.000004418 38 1 -0.000000496 0.000001435 0.000001909 39 1 -0.000000279 0.000002609 0.000000478 40 1 0.000000411 -0.000002886 -0.000001016 41 1 -0.000000237 0.000002787 0.000000241 42 1 -0.000000364 -0.000004162 0.000003054 43 1 0.000000565 -0.000003414 -0.000001705 44 1 -0.000001353 0.000000447 0.000006198 45 1 0.000000396 -0.000001616 -0.000001352 46 1 -0.000000063 0.000002839 -0.000000556 47 1 0.000000156 0.000000343 -0.000000703 48 1 -0.000000322 0.000004830 0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006198 RMS 0.000001817 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 0.000000029 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= 2.14D-11 DEPred=-8.15D-12 R=-2.62D+00 Trust test=-2.62D+00 RLast= 4.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00083 0.00229 0.00295 0.00396 0.00634 Eigenvalues --- 0.00792 0.00989 0.01277 0.01407 0.01604 Eigenvalues --- 0.01721 0.01867 0.01924 0.02113 0.02121 Eigenvalues --- 0.02180 0.02185 0.02195 0.02221 0.02231 Eigenvalues --- 0.02235 0.02242 0.02256 0.02266 0.02284 Eigenvalues --- 0.02296 0.02316 0.02320 0.02332 0.02459 Eigenvalues --- 0.02497 0.02538 0.03132 0.03446 0.03971 Eigenvalues --- 0.04937 0.05059 0.05200 0.05324 0.05569 Eigenvalues --- 0.05671 0.05747 0.06028 0.06380 0.06678 Eigenvalues --- 0.07676 0.08252 0.08560 0.09353 0.12732 Eigenvalues --- 0.14812 0.15513 0.15598 0.15983 0.15994 Eigenvalues --- 0.16000 0.16001 0.16003 0.16010 0.16015 Eigenvalues --- 0.16033 0.16049 0.16072 0.16510 0.17124 Eigenvalues --- 0.18042 0.19405 0.20705 0.21937 0.22228 Eigenvalues --- 0.22522 0.22854 0.23167 0.23896 0.24027 Eigenvalues --- 0.24304 0.24423 0.24685 0.24971 0.25094 Eigenvalues --- 0.25198 0.25829 0.26088 0.27239 0.27931 Eigenvalues --- 0.28461 0.29526 0.30029 0.30265 0.32045 Eigenvalues --- 0.32453 0.33117 0.33816 0.34689 0.34943 Eigenvalues --- 0.34986 0.35053 0.35263 0.35446 0.35892 Eigenvalues --- 0.35934 0.35955 0.35993 0.36023 0.36070 Eigenvalues --- 0.36157 0.36309 0.36437 0.36515 0.36813 Eigenvalues --- 0.37519 0.41658 0.42038 0.42283 0.42972 Eigenvalues --- 0.43539 0.44985 0.45520 0.46343 0.46832 Eigenvalues --- 0.47019 0.47426 0.47972 0.48165 0.48338 Eigenvalues --- 0.48576 0.49733 0.49886 0.51585 0.52542 Eigenvalues --- 0.53537 0.53848 0.55974 0.57313 0.61775 Eigenvalues --- 0.65516 0.67088 1.28778 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.60162177D-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: 0.50512 0.49488 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000735 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 -0.00000 -0.00000 0.00000 -0.00000 3.23189 R3 2.55474 0.00000 -0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 -0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 -0.00000 0.00000 1.83609 R7 2.55154 0.00000 -0.00000 0.00000 0.00000 2.55154 R8 2.73099 -0.00000 -0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 -0.00000 -0.00000 0.00000 0.00000 2.53000 R10 2.44779 0.00000 0.00000 -0.00000 0.00000 2.44779 R11 2.59995 0.00000 0.00000 -0.00000 0.00000 2.59995 R12 2.49499 -0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 0.00000 0.00000 -0.00000 0.00000 2.93563 R17 2.91671 0.00000 0.00000 -0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 0.00000 0.00000 -0.00000 0.00000 2.83492 R21 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 0.00000 -0.00000 0.00000 0.00000 2.05695 R23 2.05124 0.00000 -0.00000 0.00000 0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 0.00000 -0.00000 0.00000 0.00000 2.05413 R27 2.05731 -0.00000 -0.00000 0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 -0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 -0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 -0.00000 -0.00000 -0.00000 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1.92590 A55 2.14138 0.00000 0.00000 0.00000 0.00000 2.14138 A56 2.21589 0.00000 0.00000 -0.00000 0.00000 2.21589 A57 1.92422 0.00000 0.00000 -0.00000 0.00000 1.92422 A58 2.10740 -0.00000 -0.00000 0.00000 -0.00000 2.10740 A59 2.25156 -0.00000 0.00000 0.00000 0.00000 2.25156 A60 2.06724 -0.00000 -0.00000 -0.00000 -0.00000 2.06724 A61 2.08310 -0.00000 0.00000 0.00000 0.00000 2.08310 A62 2.13285 0.00000 -0.00000 0.00000 -0.00000 2.13285 A63 2.12396 -0.00000 -0.00000 -0.00000 -0.00000 2.12396 A64 2.08457 -0.00000 0.00000 -0.00000 0.00000 2.08457 A65 2.07466 0.00000 -0.00000 0.00000 -0.00000 2.07466 A66 2.00363 -0.00000 -0.00000 -0.00000 -0.00000 2.00363 A67 2.12317 0.00000 -0.00000 -0.00000 -0.00000 2.12317 A68 2.15637 0.00000 0.00000 0.00000 0.00000 2.15637 A69 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A70 2.09974 -0.00000 0.00000 0.00000 0.00000 2.09974 A71 2.07486 -0.00000 -0.00000 -0.00000 -0.00000 2.07486 A72 2.10908 0.00000 0.00000 0.00000 0.00000 2.10908 A73 2.07370 0.00000 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-0.81325 D7 1.30911 -0.00000 -0.00000 -0.00000 -0.00000 1.30911 D8 3.02681 -0.00000 0.00000 0.00000 0.00000 3.02681 D9 0.01442 -0.00000 -0.00000 0.00000 -0.00000 0.01442 D10 -1.01124 0.00000 0.00000 0.00000 0.00000 -1.01124 D11 1.06462 0.00000 0.00000 0.00000 0.00000 1.06462 D12 3.13166 -0.00000 0.00000 0.00000 0.00000 3.13166 D13 1.97131 0.00000 0.00000 0.00000 0.00000 1.97131 D14 -2.23601 0.00000 0.00000 0.00000 0.00000 -2.23600 D15 -0.16897 0.00000 0.00000 0.00000 0.00000 -0.16897 D16 -0.02078 0.00000 0.00000 -0.00000 0.00000 -0.02078 D17 3.12736 0.00000 0.00000 -0.00000 0.00000 3.12736 D18 -3.01615 0.00000 0.00000 -0.00000 -0.00000 -3.01615 D19 0.13199 -0.00000 -0.00000 -0.00000 -0.00000 0.13199 D20 -0.00466 -0.00000 -0.00000 -0.00000 -0.00000 -0.00466 D21 3.13141 -0.00000 -0.00000 -0.00000 -0.00000 3.13141 D22 0.00069 0.00000 -0.00000 0.00000 0.00000 0.00069 D23 -3.13929 0.00000 -0.00000 0.00000 0.00000 -3.13929 D24 -0.00381 -0.00000 -0.00000 -0.00000 -0.00000 -0.00381 D25 3.13251 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0.00000 1.25144 D44 -0.85274 0.00000 0.00000 0.00000 0.00000 -0.85274 D45 -0.83355 -0.00000 -0.00000 0.00000 0.00000 -0.83355 D46 -2.91570 -0.00000 -0.00000 0.00000 0.00000 -2.91570 D47 1.26331 0.00000 -0.00000 0.00000 0.00000 1.26331 D48 -3.04025 -0.00000 -0.00000 0.00000 0.00000 -3.04025 D49 0.10093 -0.00000 -0.00000 0.00000 0.00000 0.10093 D50 1.18350 -0.00000 -0.00000 0.00000 0.00000 1.18350 D51 -1.95851 -0.00000 -0.00000 0.00000 0.00000 -1.95851 D52 -0.93802 0.00000 -0.00000 0.00000 0.00000 -0.93802 D53 2.20316 0.00000 -0.00000 0.00000 0.00000 2.20316 D54 1.12637 -0.00000 -0.00000 0.00000 0.00000 1.12637 D55 -0.97307 -0.00000 -0.00000 0.00000 0.00000 -0.97307 D56 -3.06703 -0.00000 -0.00000 0.00000 0.00000 -3.06703 D57 -1.04261 0.00000 -0.00000 0.00000 0.00000 -1.04260 D58 3.14114 0.00000 -0.00000 0.00000 0.00000 3.14114 D59 1.04718 0.00000 -0.00000 0.00000 0.00000 1.04718 D60 -3.11349 -0.00000 -0.00000 0.00000 0.00000 -3.11349 D61 1.07026 -0.00000 -0.00000 0.00000 0.00000 1.07026 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D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D120 -0.00116 0.00000 0.00000 -0.00000 0.00000 -0.00116 D121 0.00057 0.00000 -0.00000 0.00000 -0.00000 0.00057 D122 3.14076 0.00000 -0.00000 0.00000 0.00000 3.14076 D123 3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.933382D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563773 2.599345 2 9 0 -3.557639 -0.956626 1.729430 3 9 0 -6.923133 -0.957274 -1.513398 4 8 0 -0.782905 0.324093 -1.209763 5 7 0 -2.191446 1.985873 0.816348 6 7 0 1.565467 -1.040962 0.233164 7 7 0 -1.983731 2.729472 -0.291355 8 7 0 -3.807505 3.454269 0.812074 9 7 0 8.668240 0.759150 -1.745503 10 6 0 -1.504159 -0.181152 -0.113051 11 6 0 -0.862871 -1.542495 0.272651 12 6 0 -1.381600 0.814053 1.060324 13 6 0 -2.968663 -0.393862 -0.487144 14 6 0 -0.774669 -2.470207 -0.935775 15 6 0 0.493709 -1.360425 0.886705 16 6 0 -3.929640 -0.773783 0.442631 17 6 0 -3.407238 -0.212303 -1.795935 18 6 0 2.658687 -0.932242 1.061394 19 6 0 -5.260512 -0.969856 0.133251 20 6 0 -4.733915 -0.398496 -2.159669 21 6 0 -3.287265 2.421188 1.450473 22 6 0 2.399401 -1.179313 2.382286 23 6 0 -5.637027 -0.774494 -1.183371 24 6 0 3.956222 -0.572928 0.480102 25 6 0 -2.977923 3.597058 -0.246068 26 6 0 5.120885 -0.526480 1.254037 27 6 0 4.038285 -0.268088 -0.882550 28 6 0 6.333158 -0.183554 0.688092 29 6 0 5.245842 0.075451 -1.460245 30 6 0 6.401980 0.119875 -0.675900 31 6 0 7.652168 0.472714 -1.265719 32 1 0 -1.515926 -1.984389 1.025790 33 1 0 -0.339407 1.116155 1.146258 34 1 0 -1.705982 0.376724 1.999347 35 1 0 -0.102077 -2.047180 -1.677553 36 1 0 -1.756506 -2.606809 -1.385845 37 1 0 -0.393717 -3.443800 -0.632939 38 1 0 -1.027712 1.260005 -1.300210 39 1 0 -2.679613 0.076306 -2.539471 40 1 0 -5.971671 -1.260274 0.890819 41 1 0 -5.066804 -0.256778 -3.176833 42 1 0 -3.654540 1.967356 2.355635 43 1 0 3.074138 -1.158216 3.220542 44 1 0 -3.100059 4.356497 -0.999998 45 1 0 5.085375 -0.764301 2.307558 46 1 0 3.139049 -0.304015 -1.478849 47 1 0 7.227468 -0.151322 1.293102 48 1 0 5.300251 0.309975 -2.513434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433554 0.000000 3 F 8.724414 4.673594 0.000000 4 O 4.518224 4.240076 6.279848 0.000000 5 N 4.941081 3.370237 6.039759 2.975000 0.000000 6 N 2.557699 5.337803 8.666823 3.075755 4.859654 7 N 5.851982 4.488661 6.283564 2.841004 1.350219 8 N 7.008549 4.512202 5.880193 4.799377 2.183541 9 N 9.328327 12.825410 15.687284 9.476309 11.225004 10 C 3.786426 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118850 6.345016 2.384973 3.809213 12 C 3.543180 2.884121 6.361622 2.398289 1.445177 13 C 4.970131 2.361524 4.124132 2.411467 2.822463 14 C 3.954057 4.139948 6.358162 2.807714 4.993380 15 C 1.743189 4.157723 7.805931 2.976999 4.291004 16 C 5.210341 1.351913 3.580603 3.719902 3.282786 17 C 6.197073 3.606222 3.605042 2.741977 3.624107 18 C 2.533413 6.252166 9.921767 4.310579 5.665619 19 C 6.521204 2.334039 2.340068 4.850459 4.315336 20 C 7.351729 4.101246 2.350015 4.127340 4.583235 21 C 5.785857 3.400080 5.780836 4.212657 1.338818 22 C 1.710243 5.996844 10.106201 5.028928 5.791929 23 C 7.462530 3.583495 1.340296 4.976956 4.846703 24 C 3.971303 7.626674 11.067164 5.110736 6.667410 25 C 6.971840 4.997469 6.157333 4.056983 2.084033 26 C 4.692076 8.702172 12.365381 6.453567 7.744267 27 C 4.963276 8.061923 11.001165 4.868432 6.839309 28 C 6.063136 9.975465 13.460106 7.382271 8.797258 29 C 6.277400 9.420217 12.212833 6.039069 8.009110 30 C 6.748278 10.302353 13.394786 7.207586 8.919402 31 C 8.171021 11.690753 14.647375 8.436568 10.174546 32 H 2.788263 2.391652 6.061380 3.296074 4.032763 33 H 3.236361 3.872148 7.397184 2.524854 2.072510 34 H 3.184851 2.297675 6.429432 3.339645 2.055364 35 H 4.387106 4.973706 6.909532 2.511034 5.181749 36 H 4.820566 3.958804 5.425059 3.093395 5.111904 37 H 3.909436 4.666608 7.042109 3.831607 5.900306 38 H 5.131307 4.526887 6.302203 0.971618 2.522098 39 H 6.390606 4.478994 4.486488 2.329597 3.891822 40 H 6.939268 2.573523 2.603334 5.817727 4.983283 41 H 8.299053 5.180616 2.589144 4.749586 5.407648 42 H 5.648269 2.991854 5.848639 4.864017 2.123768 43 H 2.442404 6.800332 11.063272 6.058186 6.587247 44 H 7.925005 5.990694 6.566249 4.655478 3.121625 45 H 4.420936 8.664462 12.603222 6.927688 7.920814 46 H 4.892846 7.454166 10.083424 3.981037 6.239046 47 H 6.759889 10.823929 14.448720 8.405738 9.670100 48 H 7.098054 9.902949 12.329522 6.221298 8.367892 6 7 8 9 10 6 N 0.000000 7 N 5.204624 0.000000 8 N 7.029301 2.251451 0.000000 9 N 7.589789 10.929831 13.017260 0.000000 10 C 3.206515 2.955253 4.401994 10.345373 0.000000 11 C 2.479903 4.452430 5.824903 10.010623 1.553470 12 C 3.579173 2.420419 3.594076 10.434316 1.543458 13 C 4.636369 3.280799 4.147256 11.761394 1.526422 14 C 2.980838 5.377154 6.881315 10.012638 2.539450 15 C 1.295314 4.924712 6.456569 8.845568 2.526196 16 C 5.505585 4.074076 4.245920 12.878058 2.557920 17 C 5.434309 3.597801 4.517264 12.114595 2.540626 18 C 1.375832 6.065487 7.817626 6.845012 4.390073 19 C 6.827081 4.960102 4.705839 14.160837 3.846155 20 C 6.769094 4.564898 4.953109 13.458433 3.829779 21 C 6.084187 2.197318 1.321159 12.486422 3.520831 22 C 2.309396 6.452814 7.903248 7.752071 4.739284 23 C 7.345305 5.140043 5.021095 14.398219 4.310249 24 C 2.448620 6.839886 8.752370 5.378741 5.506458 25 C 6.510245 1.320293 1.352130 12.080362 4.057653 26 C 3.734684 7.966495 9.785593 4.820146 6.773432 27 C 2.820812 6.752745 8.847831 4.820413 5.596282 28 C 4.865489 8.866549 10.774144 3.501954 7.878158 29 C 4.202281 7.789535 9.926879 3.501660 6.887908 30 C 5.056263 8.790793 10.842778 2.586243 7.931863 31 C 6.448705 9.944491 12.022104 1.159586 9.251730 32 H 3.318629 4.916727 5.905592 10.905242 2.132782 33 H 3.019179 2.715387 4.195969 9.467176 2.150700 34 H 3.978897 3.295434 3.911176 11.036061 2.194125 35 H 2.728374 5.317760 7.084799 9.208614 2.809904 36 H 4.013549 5.452104 6.765657 10.960582 2.750908 37 H 3.219032 6.383895 7.831051 10.050952 3.485432 38 H 3.790814 2.022645 4.123564 9.719085 1.926988 39 H 5.191965 3.546487 4.890361 11.396070 2.708411 40 H 7.568954 5.763616 5.188134 15.011837 4.704352 41 H 7.498670 5.171945 5.591877 13.846741 4.699460 42 H 6.387749 3.221642 2.148695 13.043389 3.915947 43 H 3.348770 7.282141 8.627441 7.722167 5.747025 44 H 7.240192 2.096561 2.144317 12.328403 4.891199 45 H 4.095045 8.302594 9.955708 5.620064 7.044243 46 H 2.439311 6.070838 8.223602 5.636787 4.841475 47 H 5.828651 9.780372 11.619049 3.483949 8.844176 48 H 4.828814 7.990494 10.192978 3.483507 7.232084 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053865 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166209 3.065172 1.390071 3.838189 4.484123 17 C 3.538681 3.648950 1.392209 3.573294 4.871563 18 C 3.660041 4.401530 5.861305 4.259337 2.213818 19 C 4.436958 4.368954 2.443201 4.849398 5.816467 20 C 4.712738 4.803816 2.431764 4.633091 6.126479 21 C 4.793301 2.523224 3.432254 5.994420 5.377192 22 C 3.901907 4.474043 6.137318 4.769765 2.429245 23 C 5.049990 5.066193 2.783843 5.155510 6.497265 24 C 4.920036 5.545513 6.994402 5.290151 3.574140 25 C 5.581893 3.464106 3.998206 6.491667 6.157275 26 C 6.148230 6.642052 8.275873 6.582621 4.716053 27 C 5.194221 5.858408 7.019223 5.293079 4.109439 28 C 7.334994 7.787892 9.378128 7.641134 5.960171 29 C 6.552637 7.128940 8.285244 6.557590 5.491146 30 C 7.512742 8.005028 9.386613 7.634157 6.288139 31 C 8.884455 9.334664 10.684530 8.932034 7.696549 32 H 1.090399 2.801877 2.632335 2.152491 2.108864 33 H 2.847038 1.088493 3.444000 4.169690 2.625814 34 H 2.715828 1.085470 2.893234 4.193722 3.015676 35 H 2.153325 4.161707 3.516795 1.086999 2.720664 36 H 2.163783 4.222156 2.678456 1.088682 3.432408 37 H 2.157582 4.687469 3.994211 1.088447 2.727140 38 H 3.217930 2.428216 2.676498 3.756505 3.736840 39 H 3.718750 3.897132 2.125242 3.561655 4.885985 40 H 5.153797 5.039873 3.415774 5.639966 6.466157 41 H 5.587939 5.716722 3.414003 5.323912 6.974932 42 H 4.944825 2.859055 3.758612 6.230490 5.517232 43 H 4.933332 5.330102 7.130681 5.814602 3.485154 44 H 6.436050 4.443752 4.779769 7.212174 7.011276 45 H 6.334671 6.772633 8.533176 6.911543 4.843303 46 H 4.540589 5.304125 6.188352 4.506052 3.702657 47 H 8.272259 8.666151 10.353221 8.624344 6.853510 48 H 7.012702 7.594272 8.542609 6.864625 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619217 6.743745 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081504 2.420999 0.000000 21 C 3.411192 4.181965 6.837487 4.138593 4.803804 22 C 6.632004 7.218705 1.368586 7.986007 8.492540 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888508 7.715629 1.466494 9.231796 9.083903 25 C 4.525961 4.134928 7.348156 5.119649 4.765484 26 C 9.090189 9.062556 2.502832 10.451131 10.430093 27 C 8.093186 7.501547 2.474532 9.380403 8.865638 28 C 10.282686 10.052190 3.768504 11.633543 11.429613 29 C 9.409123 8.664368 3.750664 10.677798 10.015456 30 C 10.430346 9.878541 4.258801 11.741208 11.246264 31 C 11.773295 11.093279 5.685438 13.068108 12.448824 32 H 2.762545 3.831381 4.305309 3.980933 4.797672 33 H 4.117855 4.453413 3.632038 5.440120 5.703948 34 H 2.948167 4.200642 4.652257 4.234416 5.202572 35 H 4.557077 3.782178 4.045583 5.572171 4.940092 36 H 3.380210 2.937133 5.318561 4.155157 3.786874 37 H 4.559451 4.569075 4.300681 5.512998 5.517436 38 H 3.949047 2.841756 4.896189 4.994366 4.150330 39 H 3.343374 1.079620 6.517733 3.859914 2.142392 40 H 2.146494 3.859172 8.638274 1.078888 3.402966 41 H 3.828962 2.159402 8.837536 3.391557 1.079593 42 H 3.353969 4.695488 7.066793 4.018128 5.210593 43 H 7.544367 8.250335 2.210335 8.890064 9.512599 44 H 5.393436 4.647774 8.085991 5.858485 5.159872 45 H 9.205896 9.448165 2.733119 10.573894 10.793905 46 H 7.340240 6.554603 2.660498 8.578743 7.902911 47 H 11.206775 11.074423 4.640827 12.568409 12.452205 48 H 9.752114 8.752596 4.615231 10.962328 10.065365 21 22 23 24 25 21 C 0.000000 22 C 6.794855 0.000000 23 C 4.761397 8.801249 0.000000 24 C 7.897750 2.531738 9.738491 0.000000 25 C 2.087250 7.657518 5.201908 8.123945 0.000000 26 C 8.912032 3.017550 11.033365 1.399133 9.211112 27 C 8.144869 3.765027 9.693225 1.398743 8.035649 28 C 9.995922 4.397303 12.130001 2.417581 10.092667 29 C 9.316044 4.943855 10.919519 2.418359 9.028082 30 C 10.183270 5.202022 12.082844 2.792499 10.012899 31 C 11.438770 6.605202 13.347847 4.219156 11.126547 32 H 4.767296 4.221140 4.829877 5.677535 5.908267 33 H 3.238136 3.781271 6.088227 4.663603 3.880105 34 H 2.642262 4.407048 5.187303 5.938898 4.126775 35 H 6.316350 4.846946 5.700843 4.826872 6.494388 36 H 5.972326 5.788620 4.296140 6.344580 6.424868 37 H 6.863768 4.692653 5.909355 5.329421 7.510092 38 H 3.744353 5.590721 5.039705 5.600782 3.221235 39 H 4.667694 7.183081 3.362910 7.319401 4.212409 40 H 4.590469 8.503286 2.156440 9.960130 5.817965 41 H 5.634733 9.354095 2.137071 9.741053 5.273032 42 H 1.077113 6.822935 4.896178 8.239804 3.143660 43 H 7.510841 1.076284 9.768628 2.937796 8.441413 44 H 3.128142 8.504651 5.726858 8.733901 1.077067 45 H 8.999058 2.718873 11.276373 2.156665 9.516262 46 H 7.570018 4.027604 8.793644 2.139527 7.359040 47 H 10.825996 5.055029 13.115506 3.397024 10.980410 48 H 9.690986 5.882260 11.071098 3.398115 9.190976 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798886 6.118555 8.060098 7.492985 8.367612 33 H 5.703039 5.019600 6.813390 6.250754 7.054016 34 H 6.926571 6.458926 8.164624 7.770934 8.541779 35 H 6.179489 4.576003 7.105043 5.757866 6.928362 36 H 7.654753 6.269173 8.695749 7.498862 8.631322 37 H 6.517842 5.458030 7.591124 6.698819 7.673534 38 H 6.893544 5.307904 7.760130 6.386412 7.542545 39 H 8.694931 6.927781 9.576781 7.998597 9.270929 40 H 11.122732 10.214132 12.353511 11.538815 12.548572 41 H 11.112801 9.389703 12.037531 10.459814 11.744341 42 H 9.189168 8.640753 10.351871 9.866967 10.664755 43 H 2.907818 4.307815 4.240811 5.305469 5.281128 44 H 9.823851 8.506265 10.604117 9.391125 10.408782 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372390 3.318447 0.000000 34 H 9.911854 2.561014 1.772582 0.000000 35 H 8.163810 3.051389 4.246990 4.686942 0.000000 36 H 9.900558 2.502253 4.720189 4.512600 1.770709 37 H 8.970828 2.478026 4.895067 4.821553 1.768282 38 H 8.715580 4.021781 2.545518 3.482430 3.454948 39 H 10.417547 4.279219 4.488034 4.651782 3.449027 40 H 13.901903 4.516218 6.118420 4.701563 6.455067 41 H 12.882421 5.766750 6.551515 6.203974 5.486519 42 H 11.966194 4.685984 3.630047 2.540458 6.708435 43 H 6.613988 5.154434 4.596489 5.166905 5.905077 44 H 11.435242 6.842523 4.767329 5.174757 7.103101 45 H 4.570224 6.834378 5.857729 6.893436 6.666075 46 H 4.584428 5.546681 4.583419 6.002965 3.685513 47 H 2.667837 8.937479 7.673699 8.976868 8.132730 48 H 2.667356 8.015640 6.771190 8.334084 5.953153 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935826 4.793014 0.000000 39 H 3.063019 4.609917 2.380271 0.000000 40 H 4.976342 6.180874 5.966167 4.938723 0.000000 41 H 4.437156 6.202117 4.704956 2.493162 4.286208 42 H 6.206786 6.988930 4.556948 5.337473 4.234664 43 H 6.830252 5.665617 6.565833 8.234527 9.341557 44 H 7.102228 8.264602 3.738048 4.568018 6.585549 45 H 7.990456 6.771017 7.381303 9.192135 11.158467 46 H 5.410912 4.801484 4.454208 5.926752 9.462292 47 H 9.691128 8.522470 8.767275 10.625003 13.251750 48 H 7.718608 7.074486 6.512879 7.983327 11.879009 41 42 43 44 45 41 H 0.000000 42 H 6.127762 0.000000 43 H 10.392975 7.469429 0.000000 44 H 5.467083 4.156406 9.292239 0.000000 45 H 11.550015 9.156985 2.243609 10.206068 0.000000 46 H 8.379821 8.124977 4.776835 7.802316 4.282164 47 H 13.082070 11.137139 4.688178 11.499415 2.448148 48 H 10.403708 10.326811 6.323736 9.446165 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901103 0.0620181 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3309387991 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2911233235 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2920. Iteration 1 A*A^-1 deviation from orthogonality is 4.01D-15 for 1329 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2920. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3316 2913. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.11D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000616 -0.000003273 -0.000002012 2 9 0.000000409 -0.000003323 -0.000000820 3 9 0.000000098 0.000000047 -0.000000539 4 8 -0.000000233 0.000001373 0.000000640 5 7 -0.000000544 -0.000001710 0.000002962 6 7 0.000000208 0.000000118 -0.000001328 7 7 -0.000000816 -0.000000162 0.000003955 8 7 -0.000000956 -0.000002185 0.000005084 9 7 -0.000000402 0.000004771 0.000000384 10 6 0.000000006 -0.000000272 0.000000021 11 6 0.000000464 -0.000000620 -0.000001827 12 6 -0.000000151 -0.000001840 0.000001335 13 6 0.000000038 -0.000000210 -0.000000120 14 6 0.000000592 0.000001035 -0.000003086 15 6 0.000000474 -0.000001022 -0.000001786 16 6 0.000000257 -0.000001695 -0.000000595 17 6 -0.000000119 0.000001419 0.000000162 18 6 0.000000356 -0.000000678 -0.000001410 19 6 0.000000237 -0.000001678 -0.000000700 20 6 -0.000000094 0.000001530 0.000000010 21 6 -0.000000575 -0.000002842 0.000003639 22 6 0.000000521 -0.000002480 -0.000001634 23 6 0.000000091 -0.000000038 -0.000000373 24 6 0.000000168 0.000000470 -0.000000980 25 6 -0.000001043 -0.000000550 0.000005181 26 6 0.000000241 -0.000000222 -0.000001027 27 6 -0.000000025 0.000002317 -0.000000584 28 6 0.000000092 0.000000875 -0.000000700 29 6 -0.000000159 0.000003433 -0.000000217 30 6 -0.000000124 0.000002707 -0.000000270 31 6 -0.000000296 0.000003845 0.000000081 32 1 0.000000627 -0.000001799 -0.000002377 33 1 -0.000000249 -0.000001630 0.000001647 34 1 0.000000039 -0.000003137 0.000000777 35 1 0.000000398 0.000002189 -0.000002578 36 1 0.000000591 0.000001339 -0.000003189 37 1 0.000000890 0.000000720 -0.000004423 38 1 -0.000000498 0.000001435 0.000001896 39 1 -0.000000276 0.000002614 0.000000471 40 1 0.000000412 -0.000002885 -0.000001016 41 1 -0.000000240 0.000002786 0.000000234 42 1 -0.000000379 -0.000004176 0.000003077 43 1 0.000000597 -0.000003421 -0.000001659 44 1 -0.000001356 0.000000452 0.000006203 45 1 0.000000395 -0.000001649 -0.000001329 46 1 -0.000000073 0.000002860 -0.000000549 47 1 0.000000128 0.000000311 -0.000000710 48 1 -0.000000339 0.000004848 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006203 RMS 0.000001817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000012 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= -2.27D-12 DEPred=-3.93D-12 R= 5.78D-01 Trust test= 5.78D-01 RLast= 2.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00080 0.00250 0.00320 0.00387 0.00638 Eigenvalues --- 0.00791 0.00991 0.01269 0.01403 0.01605 Eigenvalues --- 0.01722 0.01867 0.01925 0.02113 0.02121 Eigenvalues --- 0.02180 0.02184 0.02193 0.02222 0.02229 Eigenvalues --- 0.02235 0.02241 0.02256 0.02266 0.02284 Eigenvalues --- 0.02295 0.02316 0.02320 0.02332 0.02461 Eigenvalues --- 0.02490 0.02538 0.03143 0.03453 0.03935 Eigenvalues --- 0.04934 0.05073 0.05204 0.05285 0.05570 Eigenvalues --- 0.05669 0.05746 0.06030 0.06369 0.06663 Eigenvalues --- 0.07685 0.08272 0.08591 0.09350 0.12721 Eigenvalues --- 0.14764 0.15518 0.15589 0.15982 0.15990 Eigenvalues --- 0.16000 0.16001 0.16003 0.16009 0.16016 Eigenvalues --- 0.16036 0.16054 0.16073 0.16523 0.17126 Eigenvalues --- 0.17991 0.19418 0.20449 0.21921 0.22235 Eigenvalues --- 0.22418 0.22846 0.23177 0.23910 0.23999 Eigenvalues --- 0.24241 0.24436 0.24693 0.24971 0.25089 Eigenvalues --- 0.25201 0.25838 0.26094 0.27141 0.27838 Eigenvalues --- 0.28443 0.29510 0.29857 0.30204 0.31915 Eigenvalues --- 0.32436 0.33167 0.33796 0.34666 0.34942 Eigenvalues --- 0.34985 0.35050 0.35263 0.35431 0.35893 Eigenvalues --- 0.35933 0.35953 0.35988 0.36024 0.36071 Eigenvalues --- 0.36158 0.36307 0.36434 0.36511 0.36828 Eigenvalues --- 0.37528 0.41635 0.42037 0.42300 0.42968 Eigenvalues --- 0.43536 0.44883 0.45437 0.46310 0.46832 Eigenvalues --- 0.47027 0.47422 0.47995 0.48164 0.48342 Eigenvalues --- 0.48585 0.49740 0.49935 0.51575 0.52439 Eigenvalues --- 0.53543 0.53832 0.55976 0.57272 0.61419 Eigenvalues --- 0.65514 0.67019 1.28785 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-2.79399495D-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: 0.68528 0.31472 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000238 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 -0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 -0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 0.00000 -0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 -0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 -0.00000 0.00000 0.00000 2.59995 R12 2.49499 -0.00000 -0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 -0.00000 -0.00000 0.00000 0.00000 2.93563 R17 2.91671 -0.00000 -0.00000 0.00000 0.00000 2.91671 R18 2.88452 -0.00000 -0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 -0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 -0.00000 -0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 -0.00000 -0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 -0.00000 -0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 -0.00000 -0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 -0.00000 0.00000 0.00000 2.63089 R26 2.05413 -0.00000 -0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 0.00000 0.00000 -0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 0.00000 -0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 0.00000 -0.00000 0.00000 0.00000 2.58625 R33 2.77127 -0.00000 -0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 -0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 -0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 0.00000 -0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 0.00000 0.00000 0.00000 2.64324 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 -0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 -0.00000 0.00000 2.04206 R45 2.61161 -0.00000 -0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 -0.00000 0.00000 -0.00000 0.00000 2.04011 R47 2.64378 -0.00000 -0.00000 0.00000 0.00000 2.64378 R48 2.04131 -0.00000 -0.00000 0.00000 0.00000 2.04131 R49 2.64145 -0.00000 -0.00000 0.00000 -0.00000 2.64145 R50 2.04158 -0.00000 -0.00000 0.00000 0.00000 2.04158 R51 2.69599 -0.00000 -0.00000 0.00000 0.00000 2.69599 A1 1.56033 -0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 0.00000 0.00000 0.00000 0.00000 1.86440 A3 2.09306 -0.00000 -0.00000 -0.00000 -0.00000 2.09306 A4 1.91285 0.00000 -0.00000 0.00000 0.00000 1.91285 A5 2.26836 0.00000 -0.00000 0.00000 0.00000 2.26836 A6 1.95327 0.00000 0.00000 0.00000 0.00000 1.95327 A7 1.79047 -0.00000 -0.00000 -0.00000 -0.00000 1.79047 A8 1.79172 -0.00000 -0.00000 0.00000 -0.00000 1.79172 A9 1.87203 -0.00000 0.00000 -0.00000 -0.00000 1.87203 A10 1.89699 -0.00000 0.00000 0.00000 0.00000 1.89699 A11 1.92939 0.00000 -0.00000 0.00000 0.00000 1.92939 A12 1.92145 0.00000 -0.00000 0.00000 -0.00000 1.92145 A13 1.91219 -0.00000 0.00000 -0.00000 -0.00000 1.91219 A14 1.93088 0.00000 0.00000 -0.00000 -0.00000 1.93088 A15 1.93906 -0.00000 0.00000 -0.00000 -0.00000 1.93906 A16 1.94826 0.00000 -0.00000 -0.00000 -0.00000 1.94826 A17 1.85396 0.00000 0.00000 -0.00000 0.00000 1.85396 A18 1.92373 -0.00000 0.00000 -0.00000 -0.00000 1.92373 A19 1.91261 0.00000 -0.00000 0.00000 0.00000 1.91261 A20 1.88394 -0.00000 0.00000 0.00000 0.00000 1.88394 A21 1.92835 -0.00000 -0.00000 0.00000 0.00000 1.92835 A22 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A23 1.88101 -0.00000 -0.00000 -0.00000 -0.00000 1.88101 A24 1.89125 0.00000 0.00000 0.00000 0.00000 1.89125 A25 1.95427 0.00000 -0.00000 0.00000 0.00000 1.95427 A26 1.90673 -0.00000 -0.00000 0.00000 0.00000 1.90673 A27 2.13819 -0.00000 0.00000 -0.00000 -0.00000 2.13819 A28 2.11118 0.00000 -0.00000 0.00000 0.00000 2.11118 A29 2.03382 0.00000 0.00000 -0.00000 -0.00000 2.03382 A30 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A31 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 A32 1.92164 0.00000 -0.00000 0.00000 0.00000 1.92164 A33 1.90154 -0.00000 0.00000 -0.00000 -0.00000 1.90154 A34 1.89801 -0.00000 -0.00000 -0.00000 -0.00000 1.89801 A35 1.89487 -0.00000 -0.00000 -0.00000 -0.00000 1.89487 A36 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0.00000 -3.14101 D115 3.13999 -0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13903 -0.00000 -0.00000 -0.00000 -0.00000 3.13903 D120 -0.00116 -0.00000 -0.00000 0.00000 -0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D122 3.14076 -0.00000 -0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 -0.00000 0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-5.651661D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563770 2.599347 2 9 0 -3.557640 -0.956627 1.729429 3 9 0 -6.923132 -0.957276 -1.513401 4 8 0 -0.782905 0.324094 -1.209761 5 7 0 -2.191448 1.985873 0.816349 6 7 0 1.565468 -1.040961 0.233165 7 7 0 -1.983732 2.729473 -0.291354 8 7 0 -3.807507 3.454269 0.812072 9 7 0 8.668240 0.759147 -1.745505 10 6 0 -1.504159 -0.181152 -0.113050 11 6 0 -0.862871 -1.542494 0.272652 12 6 0 -1.381601 0.814054 1.060325 13 6 0 -2.968662 -0.393862 -0.487144 14 6 0 -0.774668 -2.470207 -0.935773 15 6 0 0.493709 -1.360423 0.886706 16 6 0 -3.929640 -0.773784 0.442630 17 6 0 -3.407237 -0.212303 -1.795935 18 6 0 2.658688 -0.932241 1.061395 19 6 0 -5.260512 -0.969858 0.133250 20 6 0 -4.733914 -0.398497 -2.159670 21 6 0 -3.287268 2.421187 1.450472 22 6 0 2.399402 -1.179310 2.382287 23 6 0 -5.637027 -0.774495 -1.183373 24 6 0 3.956222 -0.572928 0.480102 25 6 0 -2.977924 3.597059 -0.246068 26 6 0 5.120886 -0.526484 1.254036 27 6 0 4.038285 -0.268085 -0.882550 28 6 0 6.333159 -0.183559 0.688091 29 6 0 5.245841 0.075453 -1.460245 30 6 0 6.401980 0.119874 -0.675901 31 6 0 7.652168 0.472712 -1.265721 32 1 0 -1.515926 -1.984389 1.025791 33 1 0 -0.339408 1.116156 1.146260 34 1 0 -1.705984 0.376725 1.999348 35 1 0 -0.102077 -2.047180 -1.677552 36 1 0 -1.756505 -2.606809 -1.385844 37 1 0 -0.393716 -3.443799 -0.632937 38 1 0 -1.027712 1.260006 -1.300209 39 1 0 -2.679612 0.076307 -2.539471 40 1 0 -5.971671 -1.260276 0.890817 41 1 0 -5.066802 -0.256778 -3.176834 42 1 0 -3.654543 1.967356 2.355634 43 1 0 3.074138 -1.158212 3.220543 44 1 0 -3.100059 4.356497 -0.999998 45 1 0 5.085377 -0.764308 2.307556 46 1 0 3.139048 -0.304009 -1.478848 47 1 0 7.227470 -0.151330 1.293099 48 1 0 5.300250 0.309980 -2.513433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433555 0.000000 3 F 8.724415 4.673594 0.000000 4 O 4.518223 4.240076 6.279848 0.000000 5 N 4.941081 3.370238 6.039759 2.975000 0.000000 6 N 2.557699 5.337804 8.666822 3.075755 4.859655 7 N 5.851981 4.488662 6.283565 2.841004 1.350219 8 N 7.008549 4.512203 5.880193 4.799377 2.183541 9 N 9.328327 12.825411 15.687283 9.476309 11.225006 10 C 3.786426 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118849 6.345016 2.384973 3.809213 12 C 3.543179 2.884121 6.361622 2.398289 1.445177 13 C 4.970132 2.361524 4.124132 2.411467 2.822463 14 C 3.954057 4.139947 6.358162 2.807714 4.993380 15 C 1.743189 4.157723 7.805931 2.976998 4.291004 16 C 5.210342 1.351913 3.580603 3.719902 3.282787 17 C 6.197073 3.606222 3.605042 2.741977 3.624107 18 C 2.533414 6.252167 9.921767 4.310579 5.665620 19 C 6.521205 2.334039 2.340068 4.850459 4.315336 20 C 7.351729 4.101246 2.350015 4.127340 4.583235 21 C 5.785858 3.400081 5.780836 4.212656 1.338818 22 C 1.710243 5.996845 10.106201 5.028927 5.791929 23 C 7.462530 3.583495 1.340296 4.976956 4.846704 24 C 3.971303 7.626675 11.067164 5.110735 6.667411 25 C 6.971840 4.997471 6.157334 4.056983 2.084033 26 C 4.692076 8.702174 12.365381 6.453567 7.744271 27 C 4.963276 8.061922 11.001164 4.868430 6.839309 28 C 6.063136 9.975466 13.460106 7.382271 8.797261 29 C 6.277400 9.420217 12.212831 6.039068 8.009110 30 C 6.748278 10.302354 13.394785 7.207586 8.919404 31 C 8.171021 11.690754 14.647374 8.436568 10.174549 32 H 2.788263 2.391651 6.061380 3.296074 4.032763 33 H 3.236360 3.872148 7.397184 2.524854 2.072510 34 H 3.184852 2.297675 6.429431 3.339645 2.055364 35 H 4.387106 4.973705 6.909531 2.511035 5.181749 36 H 4.820566 3.958802 5.425058 3.093396 5.111904 37 H 3.909437 4.666606 7.042108 3.831607 5.900306 38 H 5.131306 4.526887 6.302203 0.971618 2.522098 39 H 6.390606 4.478994 4.486488 2.329597 3.891821 40 H 6.939268 2.573523 2.603335 5.817727 4.983284 41 H 8.299053 5.180616 2.589144 4.749586 5.407648 42 H 5.648270 2.991855 5.848638 4.864016 2.123768 43 H 2.442404 6.800333 11.063272 6.058185 6.587246 44 H 7.925004 5.990696 6.566251 4.655478 3.121625 45 H 4.420936 8.664465 12.603223 6.927689 7.920819 46 H 4.892846 7.454165 10.083422 3.981034 6.239044 47 H 6.759889 10.823931 14.448720 8.405739 9.670105 48 H 7.098054 9.902948 12.329519 6.221296 8.367891 6 7 8 9 10 6 N 0.000000 7 N 5.204624 0.000000 8 N 7.029302 2.251451 0.000000 9 N 7.589789 10.929832 13.017263 0.000000 10 C 3.206516 2.955253 4.401993 10.345374 0.000000 11 C 2.479903 4.452431 5.824903 10.010623 1.553470 12 C 3.579174 2.420419 3.594076 10.434318 1.543458 13 C 4.636369 3.280800 4.147256 11.761394 1.526422 14 C 2.980838 5.377154 6.881314 10.012637 2.539450 15 C 1.295314 4.924712 6.456569 8.845568 2.526196 16 C 5.505585 4.074077 4.245920 12.878058 2.557919 17 C 5.434309 3.597802 4.517263 12.114594 2.540626 18 C 1.375832 6.065487 7.817627 6.845012 4.390073 19 C 6.827081 4.960104 4.705839 14.160837 3.846155 20 C 6.769094 4.564899 4.953108 13.458432 3.829779 21 C 6.084189 2.197318 1.321159 12.486425 3.520831 22 C 2.309396 6.452813 7.903248 7.752071 4.739284 23 C 7.345305 5.140044 5.021094 14.398218 4.310249 24 C 2.448620 6.839887 8.752371 5.378741 5.506458 25 C 6.510246 1.320293 1.352130 12.080363 4.057653 26 C 3.734684 7.966497 9.785598 4.820146 6.773433 27 C 2.820812 6.752744 8.847831 4.820413 5.596281 28 C 4.865489 8.866552 10.774148 3.501954 7.878159 29 C 4.202281 7.789534 9.926879 3.501660 6.887908 30 C 5.056263 8.790794 10.842780 2.586243 7.931863 31 C 6.448705 9.944492 12.022107 1.159586 9.251730 32 H 3.318629 4.916727 5.905592 10.905242 2.132782 33 H 3.019181 2.715387 4.195969 9.467179 2.150701 34 H 3.978899 3.295434 3.911176 11.036063 2.194125 35 H 2.728373 5.317761 7.084799 9.208612 2.809904 36 H 4.013548 5.452105 6.765656 10.960580 2.750908 37 H 3.219031 6.383895 7.831051 10.050950 3.485432 38 H 3.790813 2.022646 4.123564 9.719086 1.926988 39 H 5.191965 3.546487 4.890359 11.396069 2.708411 40 H 7.568954 5.763618 5.188135 15.011837 4.704352 41 H 7.498669 5.171945 5.591875 13.846739 4.699460 42 H 6.387750 3.221642 2.148695 13.043392 3.915946 43 H 3.348770 7.282140 8.627441 7.722167 5.747025 44 H 7.240192 2.096561 2.144317 12.328405 4.891199 45 H 4.095045 8.302598 9.955714 5.620064 7.044245 46 H 2.439311 6.070834 8.223599 5.636787 4.841473 47 H 5.828651 9.780376 11.619055 3.483949 8.844178 48 H 4.828814 7.990492 10.192976 3.483507 7.232083 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053864 0.000000 15 C 1.500173 2.876679 3.848340 2.482303 0.000000 16 C 3.166209 3.065172 1.390071 3.838188 4.484123 17 C 3.538681 3.648949 1.392209 3.573294 4.871563 18 C 3.660040 4.401531 5.861305 4.259337 2.213818 19 C 4.436958 4.368954 2.443201 4.849397 5.816468 20 C 4.712738 4.803816 2.431764 4.633091 6.126479 21 C 4.793301 2.523224 3.432254 5.994419 5.377192 22 C 3.901907 4.474043 6.137318 4.769765 2.429245 23 C 5.049990 5.066193 2.783843 5.155509 6.497265 24 C 4.920036 5.545515 6.994402 5.290151 3.574140 25 C 5.581893 3.464106 3.998206 6.491667 6.157275 26 C 6.148230 6.642056 8.275874 6.582620 4.716053 27 C 5.194221 5.858408 7.019222 5.293079 4.109439 28 C 7.334994 7.787895 9.378128 7.641132 5.960171 29 C 6.552636 7.128941 8.285243 6.557590 5.491146 30 C 7.512741 8.005030 9.386613 7.634156 6.288139 31 C 8.884455 9.334666 10.684530 8.932033 7.696549 32 H 1.090399 2.801877 2.632335 2.152491 2.108864 33 H 2.847038 1.088493 3.444000 4.169690 2.625814 34 H 2.715828 1.085470 2.893234 4.193722 3.015677 35 H 2.153325 4.161707 3.516794 1.086999 2.720664 36 H 2.163783 4.222155 2.678455 1.088682 3.432408 37 H 2.157582 4.687469 3.994211 1.088447 2.727140 38 H 3.217930 2.428216 2.676499 3.756506 3.736839 39 H 3.718750 3.897131 2.125242 3.561655 4.885985 40 H 5.153796 5.039873 3.415774 5.639965 6.466157 41 H 5.587939 5.716722 3.414003 5.323912 6.974932 42 H 4.944825 2.859055 3.758612 6.230490 5.517232 43 H 4.933332 5.330102 7.130681 5.814602 3.485154 44 H 6.436051 4.443752 4.779769 7.212174 7.011276 45 H 6.334671 6.772637 8.533178 6.911541 4.843303 46 H 4.540589 5.304124 6.188350 4.506053 3.702657 47 H 8.272258 8.666155 10.353222 8.624342 6.853510 48 H 7.012701 7.594272 8.542608 6.864625 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619217 6.743744 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081503 2.420999 0.000000 21 C 3.411192 4.181964 6.837488 4.138594 4.803803 22 C 6.632004 7.218705 1.368586 7.986007 8.492540 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888508 7.715629 1.466494 9.231796 9.083903 25 C 4.525963 4.134928 7.348156 5.119650 4.765484 26 C 9.090190 9.062556 2.502832 10.451132 10.430093 27 C 8.093185 7.501545 2.474532 9.380403 8.865637 28 C 10.282687 10.052190 3.768504 11.633543 11.429613 29 C 9.409122 8.664367 3.750664 10.677797 10.015455 30 C 10.430346 9.878541 4.258801 11.741208 11.246263 31 C 11.773296 11.093278 5.685438 13.068108 12.448822 32 H 2.762545 3.831382 4.305309 3.980933 4.797672 33 H 4.117855 4.453413 3.632040 5.440120 5.703948 34 H 2.948166 4.200642 4.652259 4.234415 5.202572 35 H 4.557076 3.782178 4.045583 5.572170 4.940092 36 H 3.380208 2.937133 5.318560 4.155156 3.786874 37 H 4.559450 4.569075 4.300681 5.512997 5.517436 38 H 3.949047 2.841756 4.896188 4.994366 4.150330 39 H 3.343374 1.079620 6.517733 3.859914 2.142392 40 H 2.146494 3.859172 8.638275 1.078888 3.402966 41 H 3.828962 2.159402 8.837535 3.391557 1.079593 42 H 3.353969 4.695486 7.066795 4.018127 5.210591 43 H 7.544368 8.250335 2.210335 8.890065 9.512599 44 H 5.393437 4.647774 8.085991 5.858486 5.159873 45 H 9.205898 9.448166 2.733119 10.573896 10.793905 46 H 7.340239 6.554601 2.660498 8.578742 7.902909 47 H 11.206777 11.074423 4.640827 12.568410 12.452205 48 H 9.752113 8.752594 4.615231 10.962326 10.065363 21 22 23 24 25 21 C 0.000000 22 C 6.794856 0.000000 23 C 4.761396 8.801249 0.000000 24 C 7.897752 2.531738 9.738491 0.000000 25 C 2.087250 7.657517 5.201909 8.123946 0.000000 26 C 8.912037 3.017550 11.033365 1.399133 9.211115 27 C 8.144869 3.765027 9.693224 1.398743 8.035648 28 C 9.995926 4.397303 12.130001 2.417581 10.092670 29 C 9.316045 4.943855 10.919518 2.418359 9.028081 30 C 10.183272 5.202022 12.082844 2.792499 10.012901 31 C 11.438773 6.605202 13.347846 4.219156 11.126549 32 H 4.767295 4.221140 4.829878 5.677535 5.908267 33 H 3.238136 3.781271 6.088227 4.663605 3.880105 34 H 2.642262 4.407049 5.187303 5.938900 4.126775 35 H 6.316350 4.846946 5.700842 4.826871 6.494388 36 H 5.972325 5.788620 4.296140 6.344579 6.424868 37 H 6.863767 4.692653 5.909354 5.329420 7.510092 38 H 3.744353 5.590719 5.039705 5.600781 3.221235 39 H 4.667693 7.183081 3.362910 7.319400 4.212408 40 H 4.590469 8.503287 2.156440 9.960130 5.817966 41 H 5.634732 9.354095 2.137071 9.741053 5.273032 42 H 1.077113 6.822936 4.896177 8.239807 3.143660 43 H 7.510841 1.076284 9.768628 2.937797 8.441412 44 H 3.128142 8.504650 5.726859 8.733901 1.077067 45 H 8.999064 2.718874 11.276374 2.156665 9.516267 46 H 7.570016 4.027603 8.793642 2.139527 7.359037 47 H 10.826002 5.055029 13.115507 3.397024 10.980415 48 H 9.690985 5.882260 11.071096 3.398115 9.190973 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798886 6.118555 8.060097 7.492984 8.367611 33 H 5.703043 5.019601 6.813394 6.250755 7.054018 34 H 6.926575 6.458927 8.164628 7.770935 8.541781 35 H 6.179488 4.576003 7.105041 5.757866 6.928361 36 H 7.654752 6.269173 8.695747 7.498861 8.631321 37 H 6.517839 5.458030 7.591122 6.698819 7.673533 38 H 6.893545 5.307902 7.760131 6.386411 7.542545 39 H 8.694931 6.927780 9.576781 7.998596 9.270928 40 H 11.122733 10.214132 12.353512 11.538814 12.548572 41 H 11.112801 9.389701 12.037530 10.459812 11.744340 42 H 9.189174 8.640754 10.351876 9.866968 10.664758 43 H 2.907818 4.307815 4.240812 5.305469 5.281128 44 H 9.823854 8.506263 10.604120 9.391124 10.408783 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372393 3.318446 0.000000 34 H 9.911857 2.561014 1.772582 0.000000 35 H 8.163809 3.051389 4.246991 4.686942 0.000000 36 H 9.900556 2.502253 4.720189 4.512599 1.770709 37 H 8.970826 2.478026 4.895067 4.821553 1.768282 38 H 8.715580 4.021781 2.545518 3.482430 3.454948 39 H 10.417546 4.279220 4.488034 4.651782 3.449027 40 H 13.901903 4.516217 6.118420 4.701563 6.455065 41 H 12.882419 5.766751 6.551515 6.203973 5.486518 42 H 11.966198 4.685984 3.630047 2.540458 6.708435 43 H 6.613988 5.154434 4.596488 5.166906 5.905077 44 H 11.435243 6.842523 4.767329 5.174757 7.103102 45 H 4.570224 6.834377 5.857734 6.893441 6.666073 46 H 4.584428 5.546681 4.583418 6.002964 3.685514 47 H 2.667837 8.937479 7.673704 8.976872 8.132728 48 H 2.667356 8.015640 6.771190 8.334085 5.953153 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935827 4.793014 0.000000 39 H 3.063020 4.609917 2.380271 0.000000 40 H 4.976340 6.180872 5.966167 4.938723 0.000000 41 H 4.437157 6.202117 4.704956 2.493162 4.286208 42 H 6.206785 6.988930 4.556947 5.337472 4.234663 43 H 6.830252 5.665618 6.565832 8.234527 9.341558 44 H 7.102228 8.264602 3.738048 4.568017 6.585551 45 H 7.990454 6.771014 7.381305 9.192135 11.158469 46 H 5.410912 4.801485 4.454205 5.926750 9.462291 47 H 9.691126 8.522467 8.767277 10.625003 13.251751 48 H 7.718608 7.074487 6.512876 7.983325 11.879007 41 42 43 44 45 41 H 0.000000 42 H 6.127760 0.000000 43 H 10.392975 7.469431 0.000000 44 H 5.467084 4.156406 9.292238 0.000000 45 H 11.550016 9.156992 2.243610 10.206072 0.000000 46 H 8.379819 8.124975 4.776834 7.802312 4.282164 47 H 13.082070 11.137146 4.688179 11.499419 2.448148 48 H 10.403705 10.326811 6.323736 9.446162 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901103 0.0620181 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3309059790 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2910905035 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1329 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2018. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2703 41. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 2 cycles NFock= 2 Conv=0.35D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000536 -0.000003267 -0.000002026 2 9 0.000000391 -0.000003316 -0.000000826 3 9 0.000000082 0.000000044 -0.000000540 4 8 -0.000000252 0.000001397 0.000000649 5 7 -0.000000478 -0.000001707 0.000002950 6 7 0.000000142 0.000000085 -0.000001235 7 7 -0.000000851 -0.000000239 0.000003989 8 7 -0.000000928 -0.000002093 0.000005077 9 7 -0.000000421 0.000004776 0.000000388 10 6 -0.000000009 -0.000000306 0.000000047 11 6 0.000000488 -0.000000601 -0.000001767 12 6 -0.000000149 -0.000001803 0.000001337 13 6 0.000000012 -0.000000203 -0.000000142 14 6 0.000000595 0.000001036 -0.000003079 15 6 0.000000549 -0.000001021 -0.000001861 16 6 0.000000273 -0.000001686 -0.000000618 17 6 -0.000000081 0.000001413 0.000000219 18 6 0.000000327 -0.000000618 -0.000001549 19 6 0.000000264 -0.000001676 -0.000000673 20 6 -0.000000095 0.000001532 -0.000000007 21 6 -0.000000559 -0.000002908 0.000003590 22 6 0.000000567 -0.000002520 -0.000001602 23 6 0.000000085 -0.000000034 -0.000000374 24 6 0.000000163 0.000000476 -0.000000993 25 6 -0.000001098 -0.000000537 0.000005184 26 6 0.000000236 -0.000000218 -0.000001032 27 6 -0.000000034 0.000002303 -0.000000570 28 6 0.000000102 0.000000883 -0.000000680 29 6 -0.000000193 0.000003416 -0.000000218 30 6 -0.000000150 0.000002703 -0.000000255 31 6 -0.000000221 0.000003852 0.000000059 32 1 0.000000641 -0.000001796 -0.000002398 33 1 -0.000000266 -0.000001632 0.000001648 34 1 0.000000051 -0.000003137 0.000000761 35 1 0.000000396 0.000002186 -0.000002578 36 1 0.000000593 0.000001336 -0.000003190 37 1 0.000000889 0.000000723 -0.000004427 38 1 -0.000000488 0.000001426 0.000001891 39 1 -0.000000280 0.000002611 0.000000466 40 1 0.000000406 -0.000002884 -0.000001019 41 1 -0.000000244 0.000002786 0.000000228 42 1 -0.000000387 -0.000004181 0.000003090 43 1 0.000000631 -0.000003426 -0.000001625 44 1 -0.000001353 0.000000449 0.000006206 45 1 0.000000391 -0.000001640 -0.000001315 46 1 -0.000000063 0.000002849 -0.000000543 47 1 0.000000127 0.000000325 -0.000000711 48 1 -0.000000332 0.000004842 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006206 RMS 0.000001817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000022 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 Trust test= 0.00D+00 RLast= 8.91D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00084 0.00242 0.00312 0.00391 0.00635 Eigenvalues --- 0.00791 0.00989 0.01268 0.01406 0.01605 Eigenvalues --- 0.01719 0.01868 0.01925 0.02114 0.02121 Eigenvalues --- 0.02180 0.02184 0.02196 0.02222 0.02230 Eigenvalues --- 0.02235 0.02241 0.02256 0.02266 0.02284 Eigenvalues --- 0.02296 0.02316 0.02320 0.02332 0.02457 Eigenvalues --- 0.02498 0.02538 0.03151 0.03449 0.03963 Eigenvalues --- 0.04936 0.05069 0.05202 0.05305 0.05570 Eigenvalues --- 0.05671 0.05747 0.06028 0.06383 0.06672 Eigenvalues --- 0.07645 0.08249 0.08573 0.09353 0.12717 Eigenvalues --- 0.14794 0.15487 0.15597 0.15983 0.15991 Eigenvalues --- 0.16000 0.16001 0.16003 0.16009 0.16016 Eigenvalues --- 0.16029 0.16051 0.16072 0.16490 0.17126 Eigenvalues --- 0.18047 0.19381 0.20651 0.21930 0.22213 Eigenvalues --- 0.22500 0.22845 0.23146 0.23907 0.23997 Eigenvalues --- 0.24274 0.24435 0.24690 0.24969 0.25097 Eigenvalues --- 0.25199 0.25831 0.26109 0.27219 0.27940 Eigenvalues --- 0.28456 0.29513 0.30004 0.30198 0.32067 Eigenvalues --- 0.32445 0.33221 0.33810 0.34669 0.34944 Eigenvalues --- 0.34985 0.35056 0.35258 0.35449 0.35889 Eigenvalues --- 0.35933 0.35954 0.35991 0.36023 0.36071 Eigenvalues --- 0.36156 0.36293 0.36435 0.36506 0.36843 Eigenvalues --- 0.37581 0.41660 0.42046 0.42279 0.42972 Eigenvalues --- 0.43539 0.44966 0.45489 0.46341 0.46763 Eigenvalues --- 0.47005 0.47425 0.47939 0.48172 0.48347 Eigenvalues --- 0.48580 0.49773 0.49857 0.51558 0.52496 Eigenvalues --- 0.53536 0.53835 0.55981 0.57315 0.61749 Eigenvalues --- 0.65501 0.67105 1.28774 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-4.43483794D-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= 8.35098202D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001245 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 -0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 -0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 -0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 -0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 -0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 -0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 -0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 -0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 0.00000 0.00000 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0.00000 -0.00000 -0.00000 1.86440 A3 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A4 1.91285 -0.00000 0.00000 -0.00000 -0.00000 1.91285 A5 2.26836 0.00000 0.00000 0.00000 0.00000 2.26836 A6 1.95327 0.00000 0.00000 0.00000 0.00000 1.95327 A7 1.79047 0.00000 0.00000 0.00000 0.00000 1.79047 A8 1.79172 -0.00000 0.00000 -0.00000 -0.00000 1.79172 A9 1.87203 -0.00000 0.00000 0.00000 0.00000 1.87203 A10 1.89699 -0.00000 0.00000 -0.00000 -0.00000 1.89699 A11 1.92939 -0.00000 0.00000 -0.00000 -0.00000 1.92939 A12 1.92145 -0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91219 0.00000 0.00000 0.00000 0.00000 1.91219 A14 1.93088 0.00000 0.00000 0.00000 0.00000 1.93088 A15 1.93906 -0.00000 0.00000 0.00000 0.00000 1.93906 A16 1.94826 -0.00000 0.00000 0.00000 0.00000 1.94826 A17 1.85396 0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92373 0.00000 0.00000 0.00000 0.00000 1.92373 A19 1.91261 -0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.88394 0.00000 0.00000 -0.00000 -0.00000 1.88394 A21 1.92835 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0.00000 0.00000 -0.00000 -0.00000 0.00222 D104 -3.13416 -0.00000 0.00000 -0.00000 -0.00000 -3.13416 D105 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D106 0.00050 -0.00000 0.00000 0.00000 0.00000 0.00050 D107 -0.00138 -0.00000 0.00000 0.00000 0.00000 -0.00138 D108 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D109 -0.00166 -0.00000 0.00000 0.00000 0.00000 -0.00166 D110 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D111 3.13478 0.00000 0.00000 0.00000 0.00000 3.13478 D112 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D113 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D114 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D115 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00025 -0.00000 0.00000 0.00000 0.00000 0.00025 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D120 -0.00116 -0.00000 0.00000 0.00000 0.00000 -0.00116 D121 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.400709D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747126 -1.563783 2.599340 2 9 0 -3.557637 -0.956625 1.729430 3 9 0 -6.923136 -0.957267 -1.513392 4 8 0 -0.782907 0.324091 -1.209766 5 7 0 -2.191442 1.985871 0.816348 6 7 0 1.565466 -1.040964 0.233161 7 7 0 -1.983730 2.729470 -0.291356 8 7 0 -3.807496 3.454272 0.812081 9 7 0 8.668239 0.759158 -1.745496 10 6 0 -1.504159 -0.181154 -0.113054 11 6 0 -0.862872 -1.542498 0.272646 12 6 0 -1.381596 0.814050 1.060322 13 6 0 -2.968664 -0.393862 -0.487144 14 6 0 -0.774670 -2.470209 -0.935781 15 6 0 0.493708 -1.360429 0.886700 16 6 0 -3.929640 -0.773782 0.442631 17 6 0 -3.407241 -0.212302 -1.795935 18 6 0 2.658686 -0.932245 1.061392 19 6 0 -5.260513 -0.969852 0.133254 20 6 0 -4.733919 -0.398493 -2.159666 21 6 0 -3.287257 2.421189 1.450478 22 6 0 2.399399 -1.179320 2.382283 23 6 0 -5.637030 -0.774489 -1.183368 24 6 0 3.956221 -0.572929 0.480101 25 6 0 -2.977919 3.597059 -0.246064 26 6 0 5.120879 -0.526462 1.254042 27 6 0 4.038289 -0.268104 -0.882554 28 6 0 6.333153 -0.183534 0.688099 29 6 0 5.245845 0.075437 -1.460247 30 6 0 6.401980 0.119879 -0.675897 31 6 0 7.652168 0.472720 -1.265714 32 1 0 -1.515928 -1.984393 1.025784 33 1 0 -0.339403 1.116151 1.146254 34 1 0 -1.705978 0.376721 1.999345 35 1 0 -0.102078 -2.047182 -1.677558 36 1 0 -1.756507 -2.606809 -1.385852 37 1 0 -0.393720 -3.443803 -0.632946 38 1 0 -1.027713 1.260003 -1.300213 39 1 0 -2.679617 0.076306 -2.539472 40 1 0 -5.971671 -1.260269 0.890824 41 1 0 -5.066809 -0.256774 -3.176830 42 1 0 -3.654529 1.967358 2.355641 43 1 0 3.074136 -1.158227 3.220539 44 1 0 -3.100056 4.356497 -0.999994 45 1 0 5.085366 -0.764269 2.307566 46 1 0 3.139055 -0.304045 -1.478857 47 1 0 7.227459 -0.151288 1.293113 48 1 0 5.300258 0.309949 -2.513438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433551 0.000000 3 F 8.724412 4.673594 0.000000 4 O 4.518226 4.240075 6.279848 0.000000 5 N 4.941081 3.370236 6.039759 2.975000 0.000000 6 N 2.557699 5.337801 8.666823 3.075755 4.859649 7 N 5.851984 4.488659 6.283561 2.841004 1.350219 8 N 7.008549 4.512202 5.880197 4.799379 2.183541 9 N 9.328327 12.825407 15.687287 9.476310 11.224996 10 C 3.786427 2.865812 5.650541 1.406505 2.456043 11 C 2.829497 3.118850 6.345017 2.384973 3.809212 12 C 3.543180 2.884120 6.361622 2.398289 1.445177 13 C 4.970130 2.361524 4.124132 2.411467 2.822463 14 C 3.954055 4.139950 6.358165 2.807712 4.993380 15 C 1.743189 4.157721 7.805931 2.976999 4.291003 16 C 5.210339 1.351913 3.580603 3.719902 3.282786 17 C 6.197073 3.606222 3.605042 2.741977 3.624108 18 C 2.533414 6.252163 9.921767 4.310580 5.665614 19 C 6.521201 2.334039 2.340068 4.850459 4.315335 20 C 7.351728 4.101246 2.350015 4.127340 4.583235 21 C 5.785856 3.400080 5.780840 4.212658 1.338818 22 C 1.710243 5.996840 10.106199 5.028930 5.791926 23 C 7.462527 3.583495 1.340296 4.976956 4.846703 24 C 3.971304 7.626670 11.067165 5.110736 6.667403 25 C 6.971841 4.997468 6.157333 4.056984 2.084033 26 C 4.692076 8.702165 12.365379 6.453563 7.744251 27 C 4.963277 8.061923 11.001170 4.868438 6.839314 28 C 6.063136 9.975458 13.460105 7.382268 8.797243 29 C 6.277401 9.420217 12.212838 6.039074 8.009113 30 C 6.748278 10.302350 13.394788 7.207587 8.919395 31 C 8.171021 11.690750 14.647378 8.436569 10.174539 32 H 2.788262 2.391653 6.061379 3.296074 4.032763 33 H 3.236364 3.872147 7.397183 2.524854 2.072510 34 H 3.184850 2.297675 6.429432 3.339645 2.055364 35 H 4.387104 4.973708 6.909537 2.511034 5.181749 36 H 4.820565 3.958807 5.425063 3.093392 5.111904 37 H 3.909435 4.666609 7.042110 3.831607 5.900306 38 H 5.131310 4.526886 6.302202 0.971618 2.522099 39 H 6.390606 4.478994 4.486488 2.329597 3.891823 40 H 6.939264 2.573523 2.603335 5.817727 4.983283 41 H 8.299052 5.180616 2.589144 4.749586 5.407649 42 H 5.648267 2.991856 5.848645 4.864018 2.123768 43 H 2.442404 6.800328 11.063270 6.058189 6.587245 44 H 7.925007 5.990693 6.566248 4.655479 3.121625 45 H 4.420936 8.664453 12.603217 6.927682 7.920791 46 H 4.892847 7.454170 10.083432 3.981049 6.239061 47 H 6.759888 10.823920 14.448717 8.405733 9.670080 48 H 7.098055 9.902951 12.329530 6.221306 8.367901 6 7 8 9 10 6 N 0.000000 7 N 5.204621 0.000000 8 N 7.029297 2.251451 0.000000 9 N 7.589790 10.929826 13.017251 0.000000 10 C 3.206514 2.955252 4.401995 10.345373 0.000000 11 C 2.479903 4.452430 5.824904 10.010624 1.553470 12 C 3.579168 2.420419 3.594076 10.434310 1.543458 13 C 4.636369 3.280797 4.147259 11.761395 1.526422 14 C 2.980840 5.377153 6.881317 10.012642 2.539450 15 C 1.295314 4.924712 6.456568 8.845568 2.526196 16 C 5.505584 4.074074 4.245921 12.878057 2.557919 17 C 5.434310 3.597800 4.517268 12.114598 2.540626 18 C 1.375832 6.065484 7.817621 6.845012 4.390072 19 C 6.827081 4.960100 4.705841 14.160838 3.846155 20 C 6.769095 4.564897 4.953114 13.458437 3.829779 21 C 6.084183 2.197318 1.321159 12.486412 3.520832 22 C 2.309396 6.452814 7.903244 7.752071 4.739283 23 C 7.345306 5.140041 5.021098 14.398222 4.310249 24 C 2.448621 6.839882 8.752363 5.378741 5.506456 25 C 6.510242 1.320293 1.352130 12.080355 4.057654 26 C 3.734685 7.966481 9.785574 4.820146 6.773427 27 C 2.820812 6.752753 8.847836 4.820413 5.596285 28 C 4.865490 8.866536 10.774125 3.501954 7.878153 29 C 4.202282 7.789541 9.926882 3.501660 6.887911 30 C 5.056264 8.790788 10.842769 2.586243 7.931862 31 C 6.448705 9.944486 12.022095 1.159586 9.251729 32 H 3.318629 4.916727 5.905593 10.905243 2.132782 33 H 3.019173 2.715388 4.195969 9.467169 2.150700 34 H 3.978892 3.295434 3.911176 11.036053 2.194125 35 H 2.728375 5.317760 7.084802 9.208617 2.809904 36 H 4.013550 5.452103 6.765660 10.960585 2.750908 37 H 3.219035 6.383894 7.831053 10.050958 3.485432 38 H 3.790813 2.022645 4.123566 9.719085 1.926988 39 H 5.191966 3.546487 4.890365 11.396075 2.708411 40 H 7.568953 5.763614 5.188135 15.011837 4.704352 41 H 7.498671 5.171943 5.591882 13.846747 4.699460 42 H 6.387744 3.221642 2.148695 13.043377 3.915949 43 H 3.348770 7.282142 8.627437 7.722167 5.747025 44 H 7.240190 2.096561 2.144317 12.328398 4.891199 45 H 4.095047 8.302573 9.955680 5.620064 7.044235 46 H 2.439311 6.070856 8.223620 5.636787 4.841483 47 H 5.828652 9.780353 11.619023 3.483949 8.844170 48 H 4.828814 7.990508 10.192989 3.483507 7.232089 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053866 0.000000 15 C 1.500173 2.876677 3.848339 2.482303 0.000000 16 C 3.166210 3.065171 1.390071 3.838192 4.484122 17 C 3.538681 3.648950 1.392209 3.573295 4.871563 18 C 3.660040 4.401525 5.861304 4.259339 2.213818 19 C 4.436959 4.368954 2.443201 4.849401 5.816467 20 C 4.712738 4.803816 2.431764 4.633093 6.126479 21 C 4.793302 2.523224 3.432257 5.994422 5.377190 22 C 3.901907 4.474040 6.137317 4.769765 2.429245 23 C 5.049990 5.066193 2.783843 5.155512 6.497265 24 C 4.920036 5.545508 6.994401 5.290154 3.574140 25 C 5.581893 3.464106 3.998206 6.491668 6.157275 26 C 6.148231 6.642039 8.275869 6.582627 4.716053 27 C 5.194222 5.858411 7.019227 5.293078 4.109439 28 C 7.334995 7.787880 9.378125 7.641140 5.960172 29 C 6.552637 7.128941 8.285247 6.557590 5.491146 30 C 7.512742 8.005022 9.386613 7.634160 6.288140 31 C 8.884456 9.334658 10.684531 8.932037 7.696550 32 H 1.090399 2.801878 2.632334 2.152491 2.108864 33 H 2.847038 1.088493 3.444000 4.169688 2.625812 34 H 2.715828 1.085470 2.893234 4.193723 3.015673 35 H 2.153325 4.161707 3.516798 1.086999 2.720664 36 H 2.163783 4.222156 2.678457 1.088682 3.432408 37 H 2.157582 4.687469 3.994212 1.088447 2.727141 38 H 3.217930 2.428216 2.676498 3.756504 3.736841 39 H 3.718749 3.897132 2.125242 3.561654 4.885985 40 H 5.153797 5.039872 3.415774 5.639969 6.466156 41 H 5.587939 5.716722 3.414003 5.323913 6.974932 42 H 4.944826 2.859055 3.758617 6.230493 5.517230 43 H 4.933332 5.330100 7.130680 5.814602 3.485154 44 H 6.436051 4.443752 4.779769 7.212174 7.011276 45 H 6.334672 6.772614 8.533170 6.911552 4.843304 46 H 4.540589 5.304136 6.188359 4.506046 3.702658 47 H 8.272259 8.666136 10.353216 8.624352 6.853511 48 H 7.012702 7.594278 8.542616 6.864622 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619215 6.743745 0.000000 19 C 1.380356 2.780337 7.973491 0.000000 20 C 2.749484 1.388180 8.081504 2.420999 0.000000 21 C 3.411194 4.181969 6.837480 4.138596 4.803808 22 C 6.632001 7.218705 1.368587 7.986004 8.492539 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888507 7.715630 1.466494 9.231795 9.083905 25 C 4.525961 4.134930 7.348152 5.119648 4.765485 26 C 9.090184 9.062554 2.502832 10.451127 10.430092 27 C 8.093189 7.501552 2.474533 9.380407 8.865644 28 C 10.282682 10.052190 3.768504 11.633539 11.429613 29 C 9.409125 8.664374 3.750664 10.677801 10.015462 30 C 10.430345 9.878544 4.258801 11.741208 11.246267 31 C 11.773295 11.093282 5.685438 13.068108 12.448827 32 H 2.762544 3.831380 4.305308 3.980932 4.797670 33 H 4.117855 4.453413 3.632033 5.440120 5.703948 34 H 2.948167 4.200642 4.652251 4.234416 5.202573 35 H 4.557080 3.782181 4.045584 5.572175 4.940096 36 H 3.380213 2.937133 5.318562 4.155161 3.786875 37 H 4.559452 4.569075 4.300684 5.512999 5.517437 38 H 3.949046 2.841755 4.896189 4.994365 4.150329 39 H 3.343374 1.079620 6.517735 3.859914 2.142392 40 H 2.146494 3.859172 8.638272 1.078888 3.402966 41 H 3.828962 2.159402 8.837537 3.391557 1.079594 42 H 3.353974 4.695493 7.066786 4.018133 5.210598 43 H 7.544365 8.250335 2.210336 8.890061 9.512598 44 H 5.393435 4.647775 8.085988 5.858483 5.159872 45 H 9.205889 9.448161 2.733119 10.573888 10.793901 46 H 7.340247 6.554613 2.660499 8.578750 7.902920 47 H 11.206769 11.074420 4.640827 12.568404 12.452203 48 H 9.752119 8.752605 4.615231 10.962334 10.065374 21 22 23 24 25 21 C 0.000000 22 C 6.794850 0.000000 23 C 4.761400 8.801247 0.000000 24 C 7.897742 2.531738 9.738491 0.000000 25 C 2.087250 7.657516 5.201908 8.123940 0.000000 26 C 8.912014 3.017549 11.033363 1.399133 9.211095 27 C 8.144873 3.765027 9.693230 1.398743 8.035656 28 C 9.995904 4.397302 12.130000 2.417581 10.092651 29 C 9.316046 4.943856 10.919524 2.418359 9.028087 30 C 10.183261 5.202022 12.082846 2.792499 10.012893 31 C 11.438760 6.605202 13.347850 4.219156 11.126541 32 H 4.767297 4.221139 4.829876 5.677535 5.908267 33 H 3.238135 3.781269 6.088227 4.663596 3.880106 34 H 2.642262 4.407043 5.187304 5.938891 4.126775 35 H 6.316353 4.846946 5.700848 4.826873 6.494389 36 H 5.972329 5.788620 4.296144 6.344581 6.424868 37 H 6.863769 4.692654 5.909356 5.329426 7.510092 38 H 3.744355 5.590722 5.039704 5.600781 3.221236 39 H 4.667698 7.183082 3.362910 7.319403 4.212411 40 H 4.590471 8.503283 2.156440 9.960129 5.817963 41 H 5.634738 9.354095 2.137071 9.741056 5.273033 42 H 1.077113 6.822928 4.896184 8.239795 3.143660 43 H 7.510836 1.076284 9.768626 2.937797 8.441413 44 H 3.128142 8.504650 5.726857 8.733897 1.077067 45 H 8.999031 2.718872 11.276369 2.156666 9.516237 46 H 7.570032 4.027605 8.793652 2.139527 7.359060 47 H 10.825971 5.055028 13.115503 3.397024 10.980388 48 H 9.690995 5.882260 11.071105 3.398115 9.190990 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798887 6.118555 8.060098 7.492985 8.367612 33 H 5.703023 5.019602 6.813376 6.250754 7.054008 34 H 6.926557 6.458927 8.164611 7.770933 8.541772 35 H 6.179494 4.576001 7.105048 5.757866 6.928365 36 H 7.654758 6.269171 8.695754 7.498861 8.631325 37 H 6.517853 5.458028 7.591135 6.698819 7.673540 38 H 6.893538 5.307911 7.760124 6.386418 7.542545 39 H 8.694930 6.927788 9.576782 7.998604 9.270933 40 H 11.122728 10.214135 12.353507 11.538818 12.548572 41 H 11.112801 9.389709 12.037532 10.459821 11.744345 42 H 9.189149 8.640755 10.351851 9.866967 10.664744 43 H 2.907817 4.307816 4.240810 5.305470 5.281128 44 H 9.823835 8.506274 10.604101 9.391133 10.408777 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372383 3.318448 0.000000 34 H 9.911847 2.561015 1.772582 0.000000 35 H 8.163813 3.051389 4.246989 4.686941 0.000000 36 H 9.900561 2.502253 4.720188 4.512601 1.770709 37 H 8.970834 2.478026 4.895066 4.821553 1.768282 38 H 8.715580 4.021781 2.545519 3.482430 3.454948 39 H 10.417551 4.279218 4.488034 4.651783 3.449029 40 H 13.901902 4.516217 6.118420 4.701563 6.455071 41 H 12.882426 5.766749 6.551515 6.203974 5.486522 42 H 11.966183 4.685987 3.630046 2.540458 6.708438 43 H 6.613988 5.154433 4.596488 5.166901 5.905077 44 H 11.435237 6.842523 4.767329 5.174756 7.103103 45 H 4.570224 6.834379 5.857708 6.893417 6.666082 46 H 4.584428 5.546680 4.583430 6.002973 3.685506 47 H 2.667837 8.937480 7.673680 8.976851 8.132737 48 H 2.667356 8.015640 6.771195 8.334087 5.953150 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935824 4.793014 0.000000 39 H 3.063017 4.609916 2.380271 0.000000 40 H 4.976347 6.180876 5.966166 4.938723 0.000000 41 H 4.437157 6.202117 4.704955 2.493162 4.286208 42 H 6.206791 6.988933 4.556949 5.337478 4.234668 43 H 6.830252 5.665618 6.565836 8.234529 9.341553 44 H 7.102227 8.264602 3.738049 4.568020 6.585547 45 H 7.990464 6.771033 7.381293 9.192132 11.158460 46 H 5.410906 4.801473 4.454225 5.926763 9.462298 47 H 9.691135 8.522484 8.767266 10.625001 13.251744 48 H 7.718605 7.074482 6.512890 7.983337 11.879014 41 42 43 44 45 41 H 0.000000 42 H 6.127768 0.000000 43 H 10.392975 7.469422 0.000000 44 H 5.467084 4.156406 9.292240 0.000000 45 H 11.550013 9.156957 2.243606 10.206043 0.000000 46 H 8.379831 8.124988 4.776836 7.802337 4.282164 47 H 13.082070 11.137114 4.688176 11.499392 2.448148 48 H 10.403718 10.326817 6.323737 9.446181 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901103 0.0620182 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3310118984 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2911964252 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2778. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1457 486. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 571. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2329 2222. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000744 -0.000003235 -0.000001966 2 9 0.000000413 -0.000003335 -0.000000804 3 9 0.000000140 0.000000047 -0.000000529 4 8 -0.000000213 0.000001381 0.000000614 5 7 -0.000000569 -0.000001720 0.000002973 6 7 0.000000417 0.000000146 -0.000001517 7 7 -0.000000790 -0.000000093 0.000003899 8 7 -0.000000933 -0.000002253 0.000005073 9 7 -0.000000345 0.000004778 0.000000351 10 6 0.000000020 -0.000000216 -0.000000013 11 6 0.000000416 -0.000000680 -0.000001925 12 6 -0.000000172 -0.000001827 0.000001325 13 6 0.000000088 -0.000000199 -0.000000099 14 6 0.000000573 0.000001024 -0.000003093 15 6 0.000000347 -0.000001052 -0.000001635 16 6 0.000000191 -0.000001714 -0.000000524 17 6 -0.000000181 0.000001424 0.000000064 18 6 0.000000340 -0.000000705 -0.000001155 19 6 0.000000224 -0.000001679 -0.000000730 20 6 -0.000000106 0.000001524 0.000000043 21 6 -0.000000645 -0.000002809 0.000003687 22 6 0.000000490 -0.000002471 -0.000001699 23 6 0.000000101 -0.000000030 -0.000000395 24 6 0.000000175 0.000000470 -0.000000960 25 6 -0.000001028 -0.000000542 0.000005171 26 6 0.000000251 -0.000000233 -0.000001008 27 6 -0.000000016 0.000002338 -0.000000601 28 6 0.000000088 0.000000868 -0.000000759 29 6 -0.000000088 0.000003458 -0.000000208 30 6 -0.000000062 0.000002717 -0.000000305 31 6 -0.000000458 0.000003812 0.000000169 32 1 0.000000601 -0.000001814 -0.000002351 33 1 -0.000000209 -0.000001629 0.000001644 34 1 0.000000032 -0.000003165 0.000000821 35 1 0.000000412 0.000002209 -0.000002586 36 1 0.000000578 0.000001343 -0.000003184 37 1 0.000000894 0.000000719 -0.000004407 38 1 -0.000000511 0.000001433 0.000001915 39 1 -0.000000267 0.000002620 0.000000471 40 1 0.000000418 -0.000002887 -0.000001017 41 1 -0.000000227 0.000002785 0.000000252 42 1 -0.000000373 -0.000004185 0.000003062 43 1 0.000000529 -0.000003431 -0.000001747 44 1 -0.000001350 0.000000441 0.000006212 45 1 0.000000391 -0.000001658 -0.000001353 46 1 -0.000000098 0.000002874 -0.000000556 47 1 0.000000120 0.000000291 -0.000000713 48 1 -0.000000352 0.000004857 0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006212 RMS 0.000001818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000039 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= -1.82D-11 DEPred=-1.40D-12 R= 1.30D+01 Trust test= 1.30D+01 RLast= 4.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00080 0.00249 0.00320 0.00391 0.00638 Eigenvalues --- 0.00793 0.00991 0.01275 0.01416 0.01605 Eigenvalues --- 0.01726 0.01868 0.01922 0.02114 0.02121 Eigenvalues --- 0.02180 0.02185 0.02196 0.02225 0.02229 Eigenvalues --- 0.02235 0.02241 0.02256 0.02268 0.02284 Eigenvalues --- 0.02295 0.02316 0.02320 0.02332 0.02467 Eigenvalues --- 0.02491 0.02538 0.03146 0.03451 0.03960 Eigenvalues --- 0.04935 0.05103 0.05205 0.05267 0.05570 Eigenvalues --- 0.05671 0.05746 0.06028 0.06390 0.06650 Eigenvalues --- 0.07662 0.08284 0.08610 0.09357 0.12722 Eigenvalues --- 0.14817 0.15483 0.15591 0.15982 0.15992 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16017 Eigenvalues --- 0.16031 0.16052 0.16073 0.16521 0.17135 Eigenvalues --- 0.18036 0.19373 0.20547 0.21902 0.22212 Eigenvalues --- 0.22475 0.22842 0.23155 0.23935 0.23975 Eigenvalues --- 0.24259 0.24444 0.24693 0.24970 0.25094 Eigenvalues --- 0.25201 0.25843 0.26131 0.27197 0.27956 Eigenvalues --- 0.28433 0.29513 0.29955 0.30164 0.31999 Eigenvalues --- 0.32455 0.33160 0.33822 0.34672 0.34943 Eigenvalues --- 0.34986 0.35054 0.35272 0.35447 0.35891 Eigenvalues --- 0.35933 0.35958 0.35991 0.36026 0.36069 Eigenvalues --- 0.36156 0.36305 0.36447 0.36504 0.36832 Eigenvalues --- 0.37473 0.41696 0.42068 0.42298 0.42974 Eigenvalues --- 0.43540 0.44978 0.45453 0.46336 0.46812 Eigenvalues --- 0.47005 0.47419 0.47963 0.48161 0.48350 Eigenvalues --- 0.48586 0.49769 0.49866 0.51552 0.52512 Eigenvalues --- 0.53541 0.53828 0.55965 0.57309 0.61699 Eigenvalues --- 0.65481 0.67078 1.28804 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-3.06848396D-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: 0.15567 0.84433 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001181 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 -0.00000 0.00000 3.29415 R2 3.23189 -0.00000 -0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 -0.00000 0.00000 2.55474 R4 2.53279 -0.00000 -0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 0.00000 -0.00000 0.00000 2.55154 R8 2.73099 0.00000 0.00000 -0.00000 0.00000 2.73099 R9 2.53000 0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 0.00000 0.00000 -0.00000 0.00000 2.44779 R11 2.59995 0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 -0.00000 -0.00000 0.00000 -0.00000 2.49499 R13 2.49663 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0.00000 0.00000 -0.00000 0.00000 3.13968 D98 -0.00090 0.00000 0.00000 -0.00000 0.00000 -0.00090 D99 -0.00204 0.00000 0.00000 -0.00000 -0.00000 -0.00204 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13968 -0.00000 0.00000 0.00000 0.00000 -3.13968 D102 0.00713 0.00000 0.00000 0.00000 0.00000 0.00713 D103 0.00222 -0.00000 0.00000 0.00000 0.00000 0.00222 D104 -3.13416 0.00000 0.00000 0.00000 0.00000 -3.13416 D105 3.14051 0.00000 -0.00000 -0.00000 -0.00000 3.14051 D106 0.00050 0.00000 -0.00000 -0.00000 -0.00000 0.00050 D107 -0.00138 -0.00000 -0.00000 -0.00000 -0.00000 -0.00138 D108 -3.14139 0.00000 -0.00000 0.00000 -0.00000 -3.14139 D109 -0.00166 0.00000 -0.00000 -0.00000 -0.00000 -0.00166 D110 -3.14043 0.00000 0.00000 -0.00000 0.00000 -3.14043 D111 3.13478 -0.00000 -0.00000 -0.00000 -0.00000 3.13478 D112 -0.00398 -0.00000 -0.00000 -0.00000 -0.00000 -0.00398 D113 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D114 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D115 3.13999 0.00000 0.00000 -0.00000 0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13903 -0.00000 -0.00000 -0.00000 -0.00000 3.13903 D120 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D122 3.14076 -0.00000 -0.00000 0.00000 -0.00000 3.14076 D123 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 -0.00000 0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-9.518772D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747127 -1.563782 2.599344 2 9 0 -3.557638 -0.956621 1.729431 3 9 0 -6.923135 -0.957270 -1.513393 4 8 0 -0.782905 0.324088 -1.209766 5 7 0 -2.191441 1.985873 0.816344 6 7 0 1.565466 -1.040964 0.233164 7 7 0 -1.983727 2.729470 -0.291361 8 7 0 -3.807496 3.454273 0.812071 9 7 0 8.668235 0.759164 -1.745498 10 6 0 -1.504158 -0.181155 -0.113053 11 6 0 -0.862872 -1.542498 0.272651 12 6 0 -1.381596 0.814052 1.060321 13 6 0 -2.968663 -0.393863 -0.487144 14 6 0 -0.774671 -2.470212 -0.935774 15 6 0 0.493707 -1.360429 0.886704 16 6 0 -3.929639 -0.773780 0.442632 17 6 0 -3.407239 -0.212306 -1.795935 18 6 0 2.658686 -0.932245 1.061394 19 6 0 -5.260513 -0.969851 0.133255 20 6 0 -4.733917 -0.398498 -2.159667 21 6 0 -3.287257 2.421191 1.450471 22 6 0 2.399400 -1.179320 2.382286 23 6 0 -5.637029 -0.774491 -1.183368 24 6 0 3.956220 -0.572929 0.480102 25 6 0 -2.977917 3.597058 -0.246072 26 6 0 5.120883 -0.526484 1.254038 27 6 0 4.038282 -0.268082 -0.882548 28 6 0 6.333156 -0.183554 0.688094 29 6 0 5.245838 0.075460 -1.460242 30 6 0 6.401977 0.119882 -0.675897 31 6 0 7.652164 0.472725 -1.265715 32 1 0 -1.515928 -1.984391 1.025790 33 1 0 -0.339403 1.116152 1.146253 34 1 0 -1.705978 0.376725 1.999345 35 1 0 -0.102078 -2.047187 -1.677553 36 1 0 -1.756508 -2.606812 -1.385845 37 1 0 -0.393721 -3.443805 -0.632937 38 1 0 -1.027711 1.260000 -1.300215 39 1 0 -2.679614 0.076300 -2.539472 40 1 0 -5.971671 -1.260266 0.890824 41 1 0 -5.066806 -0.256781 -3.176831 42 1 0 -3.654531 1.967362 2.355634 43 1 0 3.074137 -1.158225 3.220541 44 1 0 -3.100052 4.356495 -1.000004 45 1 0 5.085374 -0.764310 2.307557 46 1 0 3.139046 -0.304007 -1.478847 47 1 0 7.227466 -0.151324 1.293103 48 1 0 5.300247 0.309990 -2.513429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433554 0.000000 3 F 8.724413 4.673594 0.000000 4 O 4.518227 4.240075 6.279848 0.000000 5 N 4.941085 3.370236 6.039759 2.975000 0.000000 6 N 2.557699 5.337801 8.666822 3.075754 4.859649 7 N 5.851986 4.488659 6.283563 2.841004 1.350219 8 N 7.008552 4.512201 5.880195 4.799378 2.183541 9 N 9.328327 12.825406 15.687283 9.476305 11.224991 10 C 3.786428 2.865812 5.650541 1.406505 2.456043 11 C 2.829497 3.118850 6.345016 2.384973 3.809212 12 C 3.543183 2.884120 6.361622 2.398289 1.445177 13 C 4.970132 2.361524 4.124132 2.411467 2.822463 14 C 3.954055 4.139950 6.358164 2.807713 4.993380 15 C 1.743189 4.157722 7.805931 2.976999 4.291003 16 C 5.210341 1.351913 3.580603 3.719902 3.282786 17 C 6.197074 3.606222 3.605042 2.741977 3.624108 18 C 2.533414 6.252164 9.921766 4.310579 5.665615 19 C 6.521203 2.334039 2.340068 4.850459 4.315335 20 C 7.351729 4.101246 2.350015 4.127340 4.583236 21 C 5.785860 3.400079 5.780838 4.212657 1.338818 22 C 1.710243 5.996842 10.106200 5.028930 5.791929 23 C 7.462529 3.583495 1.340296 4.976956 4.846704 24 C 3.971303 7.626671 11.067164 5.110734 6.667403 25 C 6.971844 4.997468 6.157333 4.056983 2.084033 26 C 4.692076 8.702169 12.365380 6.453566 7.744262 27 C 4.963276 8.061918 11.001164 4.868428 6.839298 28 C 6.063136 9.975461 13.460105 7.382269 8.797250 29 C 6.277400 9.420212 12.212832 6.039065 8.009097 30 C 6.748278 10.302349 13.394785 7.207583 8.919391 31 C 8.171021 11.690749 14.647374 8.436565 10.174534 32 H 2.788262 2.391653 6.061379 3.296074 4.032763 33 H 3.236366 3.872147 7.397184 2.524853 2.072510 34 H 3.184854 2.297674 6.429432 3.339645 2.055364 35 H 4.387104 4.973708 6.909535 2.511034 5.181749 36 H 4.820564 3.958807 5.425062 3.093393 5.111904 37 H 3.909433 4.666609 7.042109 3.831607 5.900306 38 H 5.131311 4.526886 6.302202 0.971618 2.522099 39 H 6.390607 4.478994 4.486488 2.329597 3.891823 40 H 6.939266 2.573523 2.603335 5.817727 4.983283 41 H 8.299053 5.180616 2.589144 4.749586 5.407650 42 H 5.648271 2.991854 5.848642 4.864017 2.123768 43 H 2.442404 6.800330 11.063271 6.058189 6.587247 44 H 7.925009 5.990693 6.566249 4.655478 3.121625 45 H 4.420936 8.664460 12.603221 6.927689 7.920811 46 H 4.892846 7.454161 10.083423 3.981031 6.239033 47 H 6.759889 10.823925 14.448719 8.405737 9.670094 48 H 7.098054 9.902944 12.329521 6.221292 8.367877 6 7 8 9 10 6 N 0.000000 7 N 5.204619 0.000000 8 N 7.029296 2.251451 0.000000 9 N 7.589789 10.929818 13.017244 0.000000 10 C 3.206513 2.955252 4.401994 10.345369 0.000000 11 C 2.479903 4.452430 5.824904 10.010623 1.553470 12 C 3.579168 2.420419 3.594076 10.434306 1.543458 13 C 4.636368 3.280798 4.147258 11.761391 1.526422 14 C 2.980840 5.377153 6.881316 10.012642 2.539450 15 C 1.295314 4.924712 6.456568 8.845568 2.526196 16 C 5.505583 4.074075 4.245920 12.878054 2.557919 17 C 5.434308 3.597801 4.517267 12.114593 2.540626 18 C 1.375832 6.065484 7.817622 6.845012 4.390072 19 C 6.827080 4.960101 4.705839 14.160834 3.846155 20 C 6.769093 4.564898 4.953112 13.458432 3.829779 21 C 6.084182 2.197318 1.321159 12.486407 3.520831 22 C 2.309396 6.452815 7.903247 7.752071 4.739284 23 C 7.345305 5.140042 5.021097 14.398218 4.310249 24 C 2.448620 6.839880 8.752362 5.378741 5.506455 25 C 6.510241 1.320293 1.352130 12.080347 4.057654 26 C 3.734684 7.966491 9.785587 4.820146 6.773430 27 C 2.820812 6.752734 8.847819 4.820413 5.596278 28 C 4.865489 8.866543 10.774135 3.501954 7.878155 29 C 4.202281 7.789522 9.926864 3.501660 6.887904 30 C 5.056263 8.790782 10.842765 2.586243 7.931859 31 C 6.448705 9.944479 12.022089 1.159586 9.251726 32 H 3.318629 4.916727 5.905592 10.905242 2.132782 33 H 3.019173 2.715387 4.195969 9.467165 2.150700 34 H 3.978892 3.295434 3.911176 11.036051 2.194125 35 H 2.728375 5.317760 7.084801 9.208617 2.809904 36 H 4.013550 5.452103 6.765659 10.960585 2.750908 37 H 3.219036 6.383895 7.831052 10.050960 3.485432 38 H 3.790811 2.022645 4.123565 9.719079 1.926988 39 H 5.191965 3.546488 4.890364 11.396069 2.708411 40 H 7.568953 5.763615 5.188134 15.011834 4.704352 41 H 7.498670 5.171945 5.591880 13.846741 4.699460 42 H 6.387744 3.221642 2.148695 13.043374 3.915948 43 H 3.348770 7.282144 8.627441 7.722167 5.747026 44 H 7.240188 2.096561 2.144317 12.328388 4.891199 45 H 4.095045 8.302593 9.955704 5.620064 7.044243 46 H 2.439311 6.070824 8.223588 5.636787 4.841469 47 H 5.828651 9.780367 11.619041 3.483949 8.844175 48 H 4.828814 7.990478 10.192960 3.483507 7.232078 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053866 0.000000 15 C 1.500173 2.876677 3.848339 2.482303 0.000000 16 C 3.166210 3.065171 1.390071 3.838191 4.484122 17 C 3.538681 3.648950 1.392209 3.573294 4.871563 18 C 3.660040 4.401526 5.861304 4.259338 2.213818 19 C 4.436959 4.368954 2.443201 4.849400 5.816467 20 C 4.712737 4.803816 2.431764 4.633092 6.126479 21 C 4.793301 2.523224 3.432256 5.994421 5.377190 22 C 3.901907 4.474042 6.137318 4.769764 2.429245 23 C 5.049990 5.066194 2.783843 5.155511 6.497265 24 C 4.920036 5.545507 6.994400 5.290153 3.574140 25 C 5.581893 3.464106 3.998206 6.491668 6.157275 26 C 6.148230 6.642048 8.275872 6.582622 4.716053 27 C 5.194221 5.858399 7.019220 5.293083 4.109439 28 C 7.334994 7.787886 9.378126 7.641136 5.960171 29 C 6.552637 7.128930 8.285241 6.557594 5.491146 30 C 7.512741 8.005019 9.386611 7.634160 6.288139 31 C 8.884455 9.334654 10.684527 8.932037 7.696549 32 H 1.090399 2.801878 2.632334 2.152491 2.108864 33 H 2.847038 1.088493 3.444000 4.169689 2.625813 34 H 2.715828 1.085470 2.893234 4.193723 3.015674 35 H 2.153325 4.161707 3.516797 1.086999 2.720664 36 H 2.163783 4.222156 2.678456 1.088682 3.432408 37 H 2.157582 4.687469 3.994212 1.088447 2.727141 38 H 3.217930 2.428216 2.676498 3.756505 3.736841 39 H 3.718749 3.897132 2.125242 3.561654 4.885985 40 H 5.153797 5.039872 3.415774 5.639968 6.466156 41 H 5.587939 5.716722 3.414003 5.323912 6.974932 42 H 4.944826 2.859055 3.758615 6.230492 5.517230 43 H 4.933332 5.330102 7.130681 5.814602 3.485154 44 H 6.436051 4.443752 4.779769 7.212174 7.011276 45 H 6.334671 6.772631 8.533176 6.911543 4.843303 46 H 4.540589 5.304114 6.188348 4.506057 3.702657 47 H 8.272258 8.666146 10.353219 8.624345 6.853510 48 H 7.012702 7.594260 8.542606 6.864630 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619215 6.743744 0.000000 19 C 1.380356 2.780337 7.973491 0.000000 20 C 2.749484 1.388180 8.081503 2.420999 0.000000 21 C 3.411193 4.181968 6.837482 4.138594 4.803807 22 C 6.632003 7.218705 1.368587 7.986006 8.492540 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888506 7.715628 1.466494 9.231794 9.083903 25 C 4.525961 4.134930 7.348153 5.119648 4.765485 26 C 9.090187 9.062555 2.502832 10.451130 10.430093 27 C 8.093183 7.501545 2.474532 9.380401 8.865637 28 C 10.282684 10.052190 3.768504 11.633541 11.429613 29 C 9.409120 8.664366 3.750664 10.677796 10.015455 30 C 10.430342 9.878540 4.258801 11.741206 11.246263 31 C 11.773292 11.093277 5.685438 13.068105 12.448823 32 H 2.762545 3.831380 4.305308 3.980933 4.797671 33 H 4.117855 4.453413 3.632034 5.440120 5.703948 34 H 2.948167 4.200642 4.652252 4.234416 5.202573 35 H 4.557079 3.782180 4.045583 5.572174 4.940095 36 H 3.380212 2.937132 5.318561 4.155160 3.786874 37 H 4.559452 4.569074 4.300684 5.512999 5.517436 38 H 3.949047 2.841756 4.896188 4.994365 4.150330 39 H 3.343374 1.079620 6.517734 3.859914 2.142392 40 H 2.146494 3.859172 8.638273 1.078888 3.402966 41 H 3.828962 2.159402 8.837536 3.391557 1.079594 42 H 3.353971 4.695491 7.066788 4.018130 5.210596 43 H 7.544366 8.250335 2.210336 8.890063 9.512599 44 H 5.393435 4.647775 8.085988 5.858484 5.159873 45 H 9.205895 9.448165 2.733119 10.573893 10.793905 46 H 7.340237 6.554601 2.660498 8.578741 7.902910 47 H 11.206773 11.074422 4.640827 12.568407 12.452205 48 H 9.752111 8.752594 4.615231 10.962325 10.065364 21 22 23 24 25 21 C 0.000000 22 C 6.794854 0.000000 23 C 4.761399 8.801248 0.000000 24 C 7.897742 2.531738 9.738490 0.000000 25 C 2.087250 7.657519 5.201908 8.123938 0.000000 26 C 8.912026 3.017550 11.033364 1.399133 9.211107 27 C 8.144857 3.765027 9.693224 1.398743 8.035637 28 C 9.995913 4.397303 12.130000 2.417581 10.092659 29 C 9.316030 4.943855 10.919518 2.418359 9.028067 30 C 10.183257 5.202022 12.082843 2.792499 10.012887 31 C 11.438756 6.605202 13.347846 4.219156 11.126534 32 H 4.767296 4.221139 4.829876 5.677535 5.908267 33 H 3.238136 3.781271 6.088227 4.663596 3.880106 34 H 2.642262 4.407046 5.187304 5.938891 4.126775 35 H 6.316352 4.846945 5.700846 4.826873 6.494388 36 H 5.972328 5.788620 4.296142 6.344581 6.424868 37 H 6.863768 4.692653 5.909356 5.329426 7.510092 38 H 3.744354 5.590723 5.039704 5.600779 3.221236 39 H 4.667697 7.183082 3.362910 7.319401 4.212411 40 H 4.590469 8.503285 2.156440 9.960128 5.817963 41 H 5.634736 9.354095 2.137071 9.741053 5.273034 42 H 1.077113 6.822932 4.896182 8.239795 3.143660 43 H 7.510840 1.076284 9.768627 2.937797 8.441415 44 H 3.128142 8.504652 5.726857 8.733894 1.077067 45 H 8.999054 2.718873 11.276373 2.156665 9.516260 46 H 7.570005 4.027603 8.793642 2.139527 7.359026 47 H 10.825988 5.055029 13.115505 3.397024 10.980404 48 H 9.690970 5.882260 11.071096 3.398115 9.190958 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798886 6.118556 8.060098 7.492985 8.367612 33 H 5.703034 5.019588 6.813383 6.250742 7.054005 34 H 6.926565 6.458917 8.164617 7.770924 8.541770 35 H 6.179489 4.576006 7.105044 5.757870 6.928365 36 H 7.654754 6.269176 8.695750 7.498865 8.631325 37 H 6.517845 5.458038 7.591129 6.698828 7.673541 38 H 6.893543 5.307897 7.760128 6.386404 7.542540 39 H 8.694931 6.927780 9.576781 7.998596 9.270928 40 H 11.122730 10.214130 12.353509 11.538813 12.548570 41 H 11.112802 9.389702 12.037531 10.459814 11.744341 42 H 9.189161 8.640742 10.351861 9.866954 10.664742 43 H 2.907818 4.307815 4.240811 5.305469 5.281128 44 H 9.823847 8.506253 10.604110 9.391111 10.408770 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372379 3.318447 0.000000 34 H 9.911845 2.561015 1.772582 0.000000 35 H 8.163813 3.051389 4.246989 4.686942 0.000000 36 H 9.900560 2.502253 4.720188 4.512600 1.770709 37 H 8.970835 2.478026 4.895067 4.821553 1.768282 38 H 8.715574 4.021781 2.545518 3.482430 3.454948 39 H 10.417546 4.279218 4.488034 4.651783 3.449027 40 H 13.901900 4.516217 6.118420 4.701563 6.455070 41 H 12.882421 5.766749 6.551515 6.203974 5.486521 42 H 11.966180 4.685985 3.630047 2.540458 6.708436 43 H 6.613988 5.154433 4.596490 5.166904 5.905076 44 H 11.435228 6.842523 4.767329 5.174756 7.103102 45 H 4.570224 6.834377 5.857727 6.893433 6.666074 46 H 4.584428 5.546681 4.583405 6.002955 3.685518 47 H 2.667837 8.937479 7.673693 8.976862 8.132731 48 H 2.667356 8.015641 6.771175 8.334073 5.953158 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935825 4.793014 0.000000 39 H 3.063016 4.609915 2.380271 0.000000 40 H 4.976345 6.180875 5.966166 4.938723 0.000000 41 H 4.437156 6.202116 4.704956 2.493162 4.286208 42 H 6.206789 6.988932 4.556948 5.337476 4.234665 43 H 6.830251 5.665617 6.565837 8.234529 9.341555 44 H 7.102228 8.264602 3.738049 4.568020 6.585547 45 H 7.990456 6.771018 7.381305 9.192136 11.158466 46 H 5.410916 4.801493 4.454199 5.926750 9.462290 47 H 9.691129 8.522473 8.767273 10.625003 13.251748 48 H 7.718612 7.074496 6.512869 7.983325 11.879006 41 42 43 44 45 41 H 0.000000 42 H 6.127766 0.000000 43 H 10.392976 7.469427 0.000000 44 H 5.467085 4.156406 9.292242 0.000000 45 H 11.550016 9.156980 2.243609 10.206067 0.000000 46 H 8.379820 8.124964 4.776835 7.802302 4.282164 47 H 13.082071 11.137130 4.688178 11.499409 2.448148 48 H 10.403707 10.326796 6.323736 9.446147 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901101 0.0620182 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3311290212 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2913135461 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3310. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1612 988. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3310. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1457 486. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000725 -0.000003252 -0.000001978 2 9 0.000000407 -0.000003327 -0.000000818 3 9 0.000000133 0.000000049 -0.000000526 4 8 -0.000000207 0.000001368 0.000000618 5 7 -0.000000556 -0.000001705 0.000002961 6 7 0.000000389 0.000000161 -0.000001479 7 7 -0.000000815 -0.000000140 0.000003901 8 7 -0.000000944 -0.000002220 0.000005080 9 7 -0.000000391 0.000004772 0.000000378 10 6 0.000000024 -0.000000236 -0.000000008 11 6 0.000000405 -0.000000646 -0.000001894 12 6 -0.000000172 -0.000001822 0.000001334 13 6 0.000000067 -0.000000203 -0.000000112 14 6 0.000000581 0.000001012 -0.000003097 15 6 0.000000369 -0.000001053 -0.000001665 16 6 0.000000203 -0.000001723 -0.000000515 17 6 -0.000000170 0.000001425 0.000000086 18 6 0.000000342 -0.000000699 -0.000001195 19 6 0.000000240 -0.000001677 -0.000000714 20 6 -0.000000103 0.000001526 0.000000037 21 6 -0.000000615 -0.000002835 0.000003684 22 6 0.000000495 -0.000002474 -0.000001698 23 6 0.000000090 -0.000000027 -0.000000409 24 6 0.000000180 0.000000471 -0.000000961 25 6 -0.000001024 -0.000000532 0.000005184 26 6 0.000000221 -0.000000219 -0.000001015 27 6 -0.000000025 0.000002307 -0.000000587 28 6 0.000000066 0.000000869 -0.000000634 29 6 -0.000000187 0.000003421 -0.000000259 30 6 -0.000000125 0.000002707 -0.000000285 31 6 -0.000000259 0.000003856 0.000000067 32 1 0.000000613 -0.000001806 -0.000002362 33 1 -0.000000217 -0.000001629 0.000001650 34 1 0.000000032 -0.000003164 0.000000806 35 1 0.000000414 0.000002207 -0.000002591 36 1 0.000000584 0.000001344 -0.000003182 37 1 0.000000893 0.000000722 -0.000004411 38 1 -0.000000513 0.000001433 0.000001915 39 1 -0.000000269 0.000002619 0.000000472 40 1 0.000000413 -0.000002887 -0.000001016 41 1 -0.000000231 0.000002787 0.000000247 42 1 -0.000000371 -0.000004174 0.000003065 43 1 0.000000539 -0.000003426 -0.000001732 44 1 -0.000001351 0.000000441 0.000006210 45 1 0.000000396 -0.000001620 -0.000001353 46 1 -0.000000075 0.000002839 -0.000000562 47 1 0.000000132 0.000000335 -0.000000705 48 1 -0.000000333 0.000004826 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006210 RMS 0.000001816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000024 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= -1.00D-11 DEPred=-9.52D-12 R= 1.05D+00 Trust test= 1.05D+00 RLast= 3.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00084 0.00230 0.00288 0.00395 0.00637 Eigenvalues --- 0.00792 0.00987 0.01262 0.01409 0.01605 Eigenvalues --- 0.01722 0.01868 0.01926 0.02114 0.02121 Eigenvalues --- 0.02180 0.02183 0.02196 0.02222 0.02231 Eigenvalues --- 0.02235 0.02242 0.02256 0.02266 0.02284 Eigenvalues --- 0.02297 0.02316 0.02320 0.02332 0.02457 Eigenvalues --- 0.02500 0.02538 0.03139 0.03453 0.03963 Eigenvalues --- 0.04940 0.05077 0.05204 0.05325 0.05572 Eigenvalues --- 0.05670 0.05747 0.06024 0.06387 0.06690 Eigenvalues --- 0.07687 0.08303 0.08588 0.09364 0.12717 Eigenvalues --- 0.14746 0.15520 0.15596 0.15983 0.15993 Eigenvalues --- 0.16000 0.16002 0.16003 0.16010 0.16017 Eigenvalues --- 0.16028 0.16047 0.16072 0.16508 0.17127 Eigenvalues --- 0.18074 0.19452 0.20749 0.21941 0.22218 Eigenvalues --- 0.22492 0.22868 0.23149 0.23897 0.24026 Eigenvalues --- 0.24290 0.24419 0.24691 0.24973 0.25097 Eigenvalues --- 0.25199 0.25849 0.26096 0.27246 0.27959 Eigenvalues --- 0.28424 0.29514 0.30049 0.30311 0.32072 Eigenvalues --- 0.32490 0.33158 0.33859 0.34688 0.34946 Eigenvalues --- 0.34987 0.35052 0.35277 0.35445 0.35886 Eigenvalues --- 0.35934 0.35953 0.35995 0.36024 0.36069 Eigenvalues --- 0.36154 0.36311 0.36439 0.36514 0.36851 Eigenvalues --- 0.37530 0.41663 0.42070 0.42285 0.42979 Eigenvalues --- 0.43537 0.44952 0.45544 0.46384 0.46804 Eigenvalues --- 0.47020 0.47426 0.47959 0.48161 0.48342 Eigenvalues --- 0.48568 0.49784 0.49865 0.51576 0.52532 Eigenvalues --- 0.53523 0.53837 0.55991 0.57344 0.61834 Eigenvalues --- 0.65465 0.67273 1.28756 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.22508416D-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: 0.59534 0.40466 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001138 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 -0.00000 0.00000 0.00000 3.29415 R2 3.23189 -0.00000 -0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 0.00000 -0.00000 0.00000 0.00000 2.55474 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 -0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 -0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 -0.00000 0.00000 0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 0.00000 -0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 0.00000 -0.00000 0.00000 0.00000 2.55516 R15 2.19130 0.00000 -0.00000 0.00000 0.00000 2.19130 R16 2.93563 0.00000 -0.00000 0.00000 0.00000 2.93563 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 0.00000 -0.00000 0.00000 0.00000 2.83492 R21 2.06056 0.00000 -0.00000 0.00000 0.00000 2.06056 R22 2.05695 0.00000 -0.00000 0.00000 0.00000 2.05695 R23 2.05124 0.00000 -0.00000 0.00000 0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 0.00000 -0.00000 0.00000 0.00000 2.63089 R26 2.05413 0.00000 -0.00000 0.00000 0.00000 2.05413 R27 2.05731 0.00000 -0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 0.00000 -0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 -0.00000 0.00000 0.00000 2.60849 R30 2.62328 -0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 0.00000 -0.00000 0.00000 0.00000 2.04019 R32 2.58625 -0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 -0.00000 -0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 -0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 -0.00000 0.00000 -0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R42 2.03536 -0.00000 -0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 -0.00000 -0.00000 0.00000 -0.00000 2.60994 R44 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 0.00000 -0.00000 0.00000 0.00000 2.04011 R47 2.64378 0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 0.00000 -0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 0.00000 -0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 -0.00000 -0.00000 0.00000 0.00000 1.86440 A3 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A4 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A5 2.26836 -0.00000 0.00000 -0.00000 -0.00000 2.26836 A6 1.95327 -0.00000 0.00000 0.00000 0.00000 1.95327 A7 1.79047 -0.00000 -0.00000 -0.00000 -0.00000 1.79047 A8 1.79172 0.00000 -0.00000 0.00000 0.00000 1.79172 A9 1.87203 0.00000 -0.00000 -0.00000 -0.00000 1.87203 A10 1.89699 0.00000 0.00000 0.00000 0.00000 1.89699 A11 1.92939 -0.00000 0.00000 0.00000 0.00000 1.92939 A12 1.92145 -0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91219 0.00000 0.00000 -0.00000 -0.00000 1.91219 A14 1.93088 0.00000 -0.00000 -0.00000 -0.00000 1.93088 A15 1.93906 0.00000 0.00000 -0.00000 -0.00000 1.93906 A16 1.94826 -0.00000 -0.00000 -0.00000 -0.00000 1.94826 A17 1.85396 -0.00000 -0.00000 -0.00000 -0.00000 1.85396 A18 1.92373 0.00000 0.00000 0.00000 0.00000 1.92373 A19 1.91261 -0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.88394 0.00000 -0.00000 0.00000 0.00000 1.88394 A21 1.92835 0.00000 0.00000 -0.00000 -0.00000 1.92835 A22 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A23 1.88101 -0.00000 -0.00000 0.00000 0.00000 1.88101 A24 1.89125 -0.00000 0.00000 0.00000 0.00000 1.89126 A25 1.95427 -0.00000 -0.00000 -0.00000 -0.00000 1.95427 A26 1.90673 0.00000 -0.00000 -0.00000 -0.00000 1.90673 A27 2.13819 -0.00000 -0.00000 -0.00000 -0.00000 2.13819 A28 2.11118 0.00000 0.00000 0.00000 0.00000 2.11118 A29 2.03382 -0.00000 0.00000 -0.00000 0.00000 2.03382 A30 1.91725 -0.00000 0.00000 0.00000 0.00000 1.91725 A31 1.93000 -0.00000 -0.00000 -0.00000 -0.00000 1.93000 A32 1.92164 -0.00000 0.00000 -0.00000 -0.00000 1.92164 A33 1.90154 0.00000 -0.00000 0.00000 0.00000 1.90154 A34 1.89801 0.00000 0.00000 -0.00000 -0.00000 1.89801 A35 1.89487 0.00000 0.00000 0.00000 0.00000 1.89487 A36 1.98688 -0.00000 0.00000 -0.00000 -0.00000 1.98688 A37 2.11701 0.00000 -0.00000 0.00000 0.00000 2.11701 A38 2.17928 0.00000 0.00000 -0.00000 -0.00000 2.17928 A39 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A40 2.04815 0.00000 -0.00000 -0.00000 -0.00000 2.04815 A41 2.15969 -0.00000 -0.00000 -0.00000 -0.00000 2.15969 A42 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A43 2.06007 -0.00000 0.00000 0.00000 0.00000 2.06007 A44 2.09382 0.00000 -0.00000 0.00000 0.00000 2.09382 A45 2.00006 0.00000 -0.00000 -0.00000 -0.00000 2.00006 A46 2.07577 -0.00000 0.00000 -0.00000 -0.00000 2.07577 A47 2.20735 0.00000 -0.00000 0.00000 0.00000 2.20735 A48 2.04396 0.00000 0.00000 -0.00000 -0.00000 2.04396 A49 2.11342 -0.00000 0.00000 -0.00000 -0.00000 2.11342 A50 2.12580 0.00000 -0.00000 0.00000 0.00000 2.12580 A51 2.06677 0.00000 -0.00000 0.00000 0.00000 2.06677 A52 2.12228 -0.00000 0.00000 -0.00000 -0.00000 2.12228 A53 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A54 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A55 2.14138 0.00000 0.00000 -0.00000 0.00000 2.14138 A56 2.21589 0.00000 -0.00000 0.00000 0.00000 2.21589 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10740 -0.00000 -0.00000 -0.00000 -0.00000 2.10740 A59 2.25156 -0.00000 0.00000 0.00000 0.00000 2.25156 A60 2.06724 -0.00000 -0.00000 0.00000 0.00000 2.06724 A61 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A62 2.13285 0.00000 -0.00000 0.00000 0.00000 2.13285 A63 2.12396 0.00000 -0.00000 0.00000 0.00000 2.12396 A64 2.08457 -0.00000 0.00000 -0.00000 0.00000 2.08457 A65 2.07466 0.00000 -0.00000 -0.00000 -0.00000 2.07466 A66 2.00363 0.00000 0.00000 0.00000 0.00000 2.00363 A67 2.12317 -0.00000 -0.00000 0.00000 0.00000 2.12317 A68 2.15637 -0.00000 0.00000 -0.00000 -0.00000 2.15637 A69 2.10857 0.00000 0.00000 -0.00000 0.00000 2.10857 A70 2.09974 0.00000 0.00000 -0.00000 0.00000 2.09974 A71 2.07486 -0.00000 -0.00000 0.00000 -0.00000 2.07486 A72 2.10908 0.00000 0.00000 0.00000 0.00000 2.10908 A73 2.07370 -0.00000 0.00000 0.00000 0.00000 2.07370 A74 2.10040 -0.00000 -0.00000 -0.00000 -0.00000 2.10040 A75 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A76 2.09970 -0.00000 -0.00000 -0.00000 -0.00000 2.09970 A77 2.09308 -0.00000 -0.00000 0.00000 0.00000 2.09308 A78 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A79 2.10072 0.00000 -0.00000 -0.00000 -0.00000 2.10072 A80 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A81 2.09381 -0.00000 -0.00000 0.00000 -0.00000 2.09381 A82 2.09419 0.00000 0.00000 -0.00000 0.00000 2.09419 A83 2.09518 0.00000 0.00000 0.00000 0.00000 2.09518 A84 3.14188 -0.00000 -0.00000 -0.00000 -0.00000 3.14188 A85 3.14202 0.00000 -0.00000 0.00000 0.00000 3.14202 D1 0.00568 0.00000 0.00000 0.00000 0.00000 0.00568 D2 -3.13061 0.00000 0.00000 -0.00000 0.00000 -3.13061 D3 -0.00497 -0.00000 -0.00000 -0.00000 -0.00000 -0.00497 D4 3.13808 -0.00000 0.00000 0.00000 0.00000 3.13808 D5 -2.89022 0.00000 -0.00000 0.00000 0.00000 -2.89022 D6 -0.81325 -0.00000 -0.00000 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -3.14101 D115 3.13999 0.00000 -0.00000 0.00000 0.00000 3.13999 D116 -0.00103 0.00000 -0.00000 0.00000 -0.00000 -0.00103 D117 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D118 -3.13993 0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13903 0.00000 0.00000 -0.00000 0.00000 3.13903 D120 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D121 0.00057 0.00000 -0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D124 -0.00141 0.00000 0.00000 -0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.494199D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563766 2.599346 2 9 0 -3.557640 -0.956632 1.729428 3 9 0 -6.923131 -0.957277 -1.513403 4 8 0 -0.782906 0.324098 -1.209760 5 7 0 -2.191450 1.985873 0.816352 6 7 0 1.565468 -1.040961 0.233164 7 7 0 -1.983733 2.729475 -0.291349 8 7 0 -3.807511 3.454267 0.812075 9 7 0 8.668243 0.759138 -1.745506 10 6 0 -1.504159 -0.181150 -0.113049 11 6 0 -0.862870 -1.542493 0.272651 12 6 0 -1.381603 0.814053 1.060327 13 6 0 -2.968663 -0.393861 -0.487144 14 6 0 -0.774667 -2.470204 -0.935775 15 6 0 0.493709 -1.360421 0.886705 16 6 0 -3.929639 -0.773787 0.442629 17 6 0 -3.407237 -0.212299 -1.795935 18 6 0 2.658688 -0.932239 1.061394 19 6 0 -5.260512 -0.969861 0.133248 20 6 0 -4.733914 -0.398494 -2.159670 21 6 0 -3.287272 2.421185 1.450474 22 6 0 2.399402 -1.179306 2.382287 23 6 0 -5.637026 -0.774496 -1.183374 24 6 0 3.956223 -0.572928 0.480101 25 6 0 -2.977927 3.597059 -0.246063 26 6 0 5.120885 -0.526475 1.254037 27 6 0 4.038288 -0.268096 -0.882553 28 6 0 6.333159 -0.183552 0.688092 29 6 0 5.245845 0.075440 -1.460249 30 6 0 6.401983 0.119870 -0.675902 31 6 0 7.652171 0.472706 -1.265722 32 1 0 -1.515925 -1.984389 1.025790 33 1 0 -0.339411 1.116157 1.146263 34 1 0 -1.705987 0.376723 1.999349 35 1 0 -0.102076 -2.047175 -1.677554 36 1 0 -1.756504 -2.606806 -1.385846 37 1 0 -0.393714 -3.443796 -0.632940 38 1 0 -1.027713 1.260010 -1.300206 39 1 0 -2.679612 0.076313 -2.539470 40 1 0 -5.971670 -1.260282 0.890815 41 1 0 -5.066802 -0.256773 -3.176834 42 1 0 -3.654548 1.967351 2.355634 43 1 0 3.074138 -1.158209 3.220543 44 1 0 -3.100062 4.356499 -0.999992 45 1 0 5.085374 -0.764290 2.307560 46 1 0 3.139052 -0.304027 -1.478852 47 1 0 7.227468 -0.151316 1.293102 48 1 0 5.300255 0.309959 -2.513438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433554 0.000000 3 F 8.724415 4.673594 0.000000 4 O 4.518221 4.240076 6.279848 0.000000 5 N 4.941078 3.370240 6.039759 2.975000 0.000000 6 N 2.557699 5.337804 8.666823 3.075756 4.859657 7 N 5.851978 4.488664 6.283566 2.841004 1.350219 8 N 7.008547 4.512205 5.880191 4.799376 2.183541 9 N 9.328327 12.825414 15.687285 9.476312 11.225014 10 C 3.786425 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118848 6.345016 2.384973 3.809213 12 C 3.543177 2.884122 6.361622 2.398289 1.445177 13 C 4.970131 2.361524 4.124132 2.411467 2.822463 14 C 3.954058 4.139945 6.358161 2.807714 4.993380 15 C 1.743190 4.157722 7.805931 2.976998 4.291004 16 C 5.210341 1.351913 3.580603 3.719902 3.282787 17 C 6.197073 3.606222 3.605042 2.741977 3.624105 18 C 2.533414 6.252167 9.921767 4.310579 5.665622 19 C 6.521204 2.334039 2.340068 4.850459 4.315337 20 C 7.351729 4.101246 2.350015 4.127340 4.583234 21 C 5.785856 3.400082 5.780834 4.212656 1.338818 22 C 1.710243 5.996845 10.106201 5.028926 5.791928 23 C 7.462530 3.583495 1.340296 4.976956 4.846703 24 C 3.971303 7.626676 11.067165 5.110737 6.667415 25 C 6.971837 4.997473 6.157334 4.056982 2.084033 26 C 4.692076 8.702174 12.365381 6.453566 7.744270 27 C 4.963276 8.061926 11.001166 4.868436 6.839320 28 C 6.063136 9.975467 13.460106 7.382271 8.797262 29 C 6.277401 9.420220 12.212834 6.039073 8.009121 30 C 6.748278 10.302356 13.394787 7.207589 8.919410 31 C 8.171021 11.690756 14.647376 8.436571 10.174556 32 H 2.788264 2.391650 6.061381 3.296074 4.032763 33 H 3.236357 3.872148 7.397183 2.524854 2.072510 34 H 3.184850 2.297675 6.429431 3.339645 2.055364 35 H 4.387107 4.973703 6.909531 2.511035 5.181750 36 H 4.820567 3.958800 5.425058 3.093396 5.111903 37 H 3.909439 4.666604 7.042107 3.831608 5.900306 38 H 5.131303 4.526887 6.302204 0.971618 2.522098 39 H 6.390606 4.478995 4.486488 2.329597 3.891820 40 H 6.939268 2.573523 2.603335 5.817727 4.983285 41 H 8.299053 5.180616 2.589144 4.749586 5.407647 42 H 5.648269 2.991856 5.848634 4.864016 2.123768 43 H 2.442403 6.800333 11.063272 6.058184 6.587246 44 H 7.925001 5.990698 6.566252 4.655478 3.121625 45 H 4.420936 8.664463 12.603222 6.927686 7.920813 46 H 4.892847 7.454169 10.083425 3.981043 6.239059 47 H 6.759889 10.823930 14.448720 8.405738 9.670103 48 H 7.098054 9.902952 12.329523 6.221304 8.367906 6 7 8 9 10 6 N 0.000000 7 N 5.204626 0.000000 8 N 7.029304 2.251452 0.000000 9 N 7.589789 10.929840 13.017272 0.000000 10 C 3.206517 2.955253 4.401993 10.345377 0.000000 11 C 2.479903 4.452431 5.824903 10.010623 1.553471 12 C 3.579177 2.420419 3.594076 10.434324 1.543458 13 C 4.636370 3.280801 4.147255 11.761397 1.526422 14 C 2.980837 5.377154 6.881314 10.012635 2.539450 15 C 1.295314 4.924712 6.456569 8.845568 2.526196 16 C 5.505585 4.074079 4.245921 12.878060 2.557919 17 C 5.434310 3.597802 4.517260 12.114597 2.540626 18 C 1.375832 6.065488 7.817629 6.845012 4.390074 19 C 6.827082 4.960105 4.705839 14.160839 3.846155 20 C 6.769094 4.564899 4.953105 13.458434 3.829779 21 C 6.084191 2.197318 1.321159 12.486434 3.520830 22 C 2.309396 6.452811 7.903248 7.752071 4.739283 23 C 7.345306 5.140046 5.021093 14.398221 4.310249 24 C 2.448620 6.839890 8.752376 5.378741 5.506459 25 C 6.510248 1.320293 1.352130 12.080372 4.057653 26 C 3.734684 7.966495 9.785596 4.820146 6.773433 27 C 2.820812 6.752755 8.847842 4.820413 5.596286 28 C 4.865489 8.866551 10.774149 3.501954 7.878159 29 C 4.202281 7.789546 9.926892 3.501660 6.887913 30 C 5.056263 8.790800 10.842788 2.586243 7.931866 31 C 6.448705 9.944499 12.022116 1.159586 9.251733 32 H 3.318629 4.916728 5.905592 10.905242 2.132783 33 H 3.019184 2.715386 4.195969 9.467186 2.150701 34 H 3.978902 3.295434 3.911176 11.036069 2.194125 35 H 2.728372 5.317761 7.084798 9.208611 2.809904 36 H 4.013548 5.452105 6.765655 10.960579 2.750908 37 H 3.219030 6.383896 7.831051 10.050947 3.485432 38 H 3.790815 2.022645 4.123563 9.719091 1.926988 39 H 5.191966 3.546486 4.890356 11.396072 2.708411 40 H 7.568954 5.763620 5.188136 15.011839 4.704352 41 H 7.498670 5.171945 5.591871 13.846742 4.699460 42 H 6.387753 3.221642 2.148695 13.043401 3.915946 43 H 3.348770 7.282138 8.627441 7.722167 5.747024 44 H 7.240194 2.096561 2.144317 12.328414 4.891199 45 H 4.095046 8.302590 9.955707 5.620064 7.044242 46 H 2.439311 6.070851 8.223616 5.636787 4.841480 47 H 5.828651 9.780372 11.619053 3.483949 8.844177 48 H 4.828813 7.990509 10.192994 3.483507 7.232089 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053864 0.000000 15 C 1.500173 2.876679 3.848340 2.482304 0.000000 16 C 3.166209 3.065172 1.390071 3.838187 4.484123 17 C 3.538682 3.648949 1.392209 3.573295 4.871563 18 C 3.660041 4.401533 5.861305 4.259337 2.213818 19 C 4.436958 4.368954 2.443201 4.849396 5.816468 20 C 4.712738 4.803815 2.431764 4.633092 6.126479 21 C 4.793301 2.523224 3.432253 5.994419 5.377193 22 C 3.901907 4.474042 6.137318 4.769766 2.429245 23 C 5.049990 5.066193 2.783843 5.155509 6.497265 24 C 4.920036 5.545518 6.994403 5.290150 3.574140 25 C 5.581893 3.464106 3.998206 6.491667 6.157275 26 C 6.148230 6.642055 8.275874 6.582621 4.716053 27 C 5.194221 5.858417 7.019225 5.293076 4.109439 28 C 7.334994 7.787896 9.378129 7.641133 5.960171 29 C 6.552636 7.128949 8.285247 6.557587 5.491146 30 C 7.512741 8.005035 9.386615 7.634155 6.288139 31 C 8.884455 9.334672 10.684532 8.932031 7.696549 32 H 1.090399 2.801877 2.632336 2.152491 2.108864 33 H 2.847038 1.088493 3.444000 4.169690 2.625814 34 H 2.715828 1.085470 2.893233 4.193723 3.015678 35 H 2.153325 4.161708 3.516794 1.086999 2.720664 36 H 2.163783 4.222155 2.678454 1.088682 3.432408 37 H 2.157582 4.687469 3.994211 1.088447 2.727140 38 H 3.217930 2.428216 2.676499 3.756506 3.736839 39 H 3.718751 3.897131 2.125242 3.561657 4.885985 40 H 5.153796 5.039873 3.415774 5.639963 6.466156 41 H 5.587940 5.716721 3.414003 5.323913 6.974932 42 H 4.944825 2.859055 3.758610 6.230488 5.517233 43 H 4.933332 5.330101 7.130680 5.814603 3.485154 44 H 6.436051 4.443752 4.779770 7.212174 7.011276 45 H 6.334671 6.772633 8.533176 6.911545 4.843303 46 H 4.540589 5.304136 6.188355 4.506047 3.702657 47 H 8.272259 8.666154 10.353221 8.624344 6.853510 48 H 7.012702 7.594284 8.542613 6.864620 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619218 6.743745 0.000000 19 C 1.380356 2.780337 7.973494 0.000000 20 C 2.749484 1.388180 8.081504 2.420999 0.000000 21 C 3.411192 4.181961 6.837491 4.138593 4.803800 22 C 6.632004 7.218704 1.368586 7.986007 8.492540 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888510 7.715630 1.466494 9.231797 9.083904 25 C 4.525964 4.134927 7.348157 5.119651 4.765483 26 C 9.090190 9.062555 2.502832 10.451132 10.430093 27 C 8.093189 7.501548 2.474532 9.380405 8.865639 28 C 10.282688 10.052191 3.768504 11.633544 11.429613 29 C 9.409126 8.664370 3.750664 10.677800 10.015458 30 C 10.430348 9.878543 4.258801 11.741210 11.246264 31 C 11.773298 11.093280 5.685438 13.068110 12.448824 32 H 2.762544 3.831383 4.305309 3.980933 4.797673 33 H 4.117855 4.453413 3.632042 5.440120 5.703948 34 H 2.948166 4.200641 4.652261 4.234415 5.202571 35 H 4.557075 3.782178 4.045583 5.572169 4.940092 36 H 3.380207 2.937134 5.318560 4.155154 3.786874 37 H 4.559448 4.569075 4.300680 5.512995 5.517436 38 H 3.949048 2.841756 4.896188 4.994367 4.150330 39 H 3.343374 1.079620 6.517734 3.859914 2.142392 40 H 2.146494 3.859172 8.638275 1.078888 3.402966 41 H 3.828962 2.159402 8.837536 3.391557 1.079593 42 H 3.353968 4.695483 7.066798 4.018125 5.210587 43 H 7.544368 8.250334 2.210335 8.890064 9.512598 44 H 5.393439 4.647773 8.085992 5.858488 5.159872 45 H 9.205896 9.448164 2.733119 10.573895 10.793904 46 H 7.340243 6.554606 2.660499 8.578746 7.902913 47 H 11.206776 11.074422 4.640827 12.568410 12.452204 48 H 9.752118 8.752599 4.615231 10.962330 10.065367 21 22 23 24 25 21 C 0.000000 22 C 6.794856 0.000000 23 C 4.761394 8.801249 0.000000 24 C 7.897757 2.531738 9.738492 0.000000 25 C 2.087250 7.657516 5.201909 8.123949 0.000000 26 C 8.912037 3.017550 11.033365 1.399133 9.211113 27 C 8.144880 3.765027 9.693227 1.398743 8.035659 28 C 9.995928 4.397303 12.130002 2.417581 10.092670 29 C 9.316057 4.943855 10.919521 2.418359 9.028093 30 C 10.183280 5.202022 12.082845 2.792499 10.012907 31 C 11.438781 6.605202 13.347848 4.219156 11.126557 32 H 4.767295 4.221140 4.829878 5.677535 5.908267 33 H 3.238137 3.781269 6.088227 4.663609 3.880105 34 H 2.642262 4.407049 5.187302 5.938904 4.126775 35 H 6.316350 4.846947 5.700842 4.826870 6.494387 36 H 5.972324 5.788621 4.296139 6.344578 6.424868 37 H 6.863767 4.692655 5.909354 5.329419 7.510092 38 H 3.744352 5.590718 5.039706 5.600783 3.221234 39 H 4.667690 7.183081 3.362910 7.319401 4.212406 40 H 4.590469 8.503287 2.156440 9.960131 5.817968 41 H 5.634729 9.354095 2.137071 9.741053 5.273030 42 H 1.077113 6.822937 4.896174 8.239811 3.143660 43 H 7.510841 1.076284 9.768628 2.937797 8.441411 44 H 3.128142 8.504648 5.726860 8.733904 1.077067 45 H 8.999058 2.718873 11.276373 2.156665 9.516259 46 H 7.570032 4.027604 8.793646 2.139527 7.359054 47 H 10.826001 5.055029 13.115506 3.397024 10.980412 48 H 9.691001 5.882260 11.071099 3.398115 9.190991 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798887 6.118555 8.060097 7.492984 8.367611 33 H 5.703042 5.019611 6.813395 6.250766 7.054024 34 H 6.926575 6.458935 8.164629 7.770943 8.541786 35 H 6.179489 4.575999 7.105042 5.757863 6.928360 36 H 7.654753 6.269170 8.695748 7.498858 8.631320 37 H 6.517842 5.458024 7.591123 6.698813 7.673530 38 H 6.893544 5.307910 7.760131 6.386419 7.542549 39 H 8.694930 6.927783 9.576781 7.998600 9.270930 40 H 11.122733 10.214134 12.353513 11.538817 12.548574 41 H 11.112801 9.389703 12.037530 10.459815 11.744341 42 H 9.189174 8.640765 10.351878 9.866980 10.664765 43 H 2.907818 4.307816 4.240812 5.305470 5.281129 44 H 9.823851 8.506275 10.604119 9.391137 10.408790 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372400 3.318446 0.000000 34 H 9.911863 2.561014 1.772582 0.000000 35 H 8.163808 3.051389 4.246992 4.686943 0.000000 36 H 9.900555 2.502253 4.720189 4.512599 1.770709 37 H 8.970823 2.478026 4.895068 4.821554 1.768282 38 H 8.715585 4.021781 2.545518 3.482429 3.454949 39 H 10.417548 4.279221 4.488034 4.651782 3.449028 40 H 13.901904 4.516217 6.118420 4.701563 6.455064 41 H 12.882421 5.766752 6.551514 6.203972 5.486519 42 H 11.966206 4.685984 3.630048 2.540458 6.708434 43 H 6.613988 5.154434 4.596487 5.166906 5.905078 44 H 11.435251 6.842524 4.767328 5.174757 7.103101 45 H 4.570224 6.834378 5.857728 6.893438 6.666076 46 H 4.584428 5.546680 4.583433 6.002975 3.685508 47 H 2.667837 8.937479 7.673702 8.976872 8.132730 48 H 2.667356 8.015639 6.771204 8.334095 5.953148 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935827 4.793015 0.000000 39 H 3.063022 4.609919 2.380270 0.000000 40 H 4.976338 6.180870 5.966168 4.938723 0.000000 41 H 4.437158 6.202118 4.704956 2.493162 4.286208 42 H 6.206783 6.988929 4.556947 5.337468 4.234662 43 H 6.830253 5.665619 6.565830 8.234527 9.341557 44 H 7.102228 8.264602 3.738048 4.568015 6.585553 45 H 7.990457 6.771020 7.381300 9.192134 11.158468 46 H 5.410907 4.801475 4.454218 5.926755 9.462294 47 H 9.691128 8.522470 8.767274 10.625002 13.251751 48 H 7.718603 7.074478 6.512888 7.983330 11.879011 41 42 43 44 45 41 H 0.000000 42 H 6.127756 0.000000 43 H 10.392975 7.469432 0.000000 44 H 5.467082 4.156406 9.292236 0.000000 45 H 11.550015 9.156988 2.243609 10.206064 0.000000 46 H 8.379823 8.124990 4.776835 7.802330 4.282164 47 H 13.082069 11.137146 4.688178 11.499415 2.448148 48 H 10.403709 10.326826 6.323737 9.446181 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901104 0.0620181 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3307922310 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2909767553 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2213. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3570 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2221. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2329 2222. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 3 cycles NFock= 3 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 0.000000647 -0.000003253 -0.000002041 2 9 0.000000385 -0.000003302 -0.000000833 3 9 0.000000121 0.000000050 -0.000000522 4 8 -0.000000225 0.000001375 0.000000644 5 7 -0.000000496 -0.000001728 0.000002995 6 7 0.000000289 0.000000149 -0.000001426 7 7 -0.000000845 -0.000000219 0.000003900 8 7 -0.000000903 -0.000002151 0.000005100 9 7 -0.000000379 0.000004793 0.000000359 10 6 0.000000030 -0.000000303 0.000000032 11 6 0.000000414 -0.000000585 -0.000001857 12 6 -0.000000166 -0.000001799 0.000001355 13 6 0.000000029 -0.000000195 -0.000000132 14 6 0.000000604 0.000001012 -0.000003097 15 6 0.000000421 -0.000001076 -0.000001693 16 6 0.000000219 -0.000001719 -0.000000532 17 6 -0.000000129 0.000001413 0.000000149 18 6 0.000000306 -0.000000666 -0.000001316 19 6 0.000000280 -0.000001665 -0.000000687 20 6 -0.000000105 0.000001521 0.000000027 21 6 -0.000000597 -0.000002872 0.000003635 22 6 0.000000512 -0.000002526 -0.000001648 23 6 0.000000063 -0.000000024 -0.000000430 24 6 0.000000203 0.000000480 -0.000000988 25 6 -0.000001092 -0.000000515 0.000005186 26 6 0.000000252 -0.000000236 -0.000001022 27 6 -0.000000025 0.000002328 -0.000000618 28 6 0.000000086 0.000000874 -0.000000716 29 6 -0.000000142 0.000003434 -0.000000194 30 6 -0.000000081 0.000002731 -0.000000303 31 6 -0.000000369 0.000003805 0.000000148 32 1 0.000000629 -0.000001801 -0.000002369 33 1 -0.000000248 -0.000001624 0.000001647 34 1 0.000000048 -0.000003157 0.000000764 35 1 0.000000405 0.000002199 -0.000002583 36 1 0.000000594 0.000001345 -0.000003179 37 1 0.000000893 0.000000726 -0.000004418 38 1 -0.000000493 0.000001442 0.000001894 39 1 -0.000000269 0.000002604 0.000000473 40 1 0.000000404 -0.000002879 -0.000001018 41 1 -0.000000238 0.000002782 0.000000234 42 1 -0.000000369 -0.000004172 0.000003066 43 1 0.000000598 -0.000003422 -0.000001682 44 1 -0.000001351 0.000000447 0.000006199 45 1 0.000000389 -0.000001650 -0.000001334 46 1 -0.000000078 0.000002862 -0.000000543 47 1 0.000000127 0.000000310 -0.000000711 48 1 -0.000000349 0.000004858 0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006199 RMS 0.000001817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000025 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 48 DE= -1.55D-11 DEPred=-3.49D-12 R= 4.42D+00 Trust test= 4.42D+00 RLast= 2.55D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00078 0.00256 0.00353 0.00388 0.00640 Eigenvalues --- 0.00789 0.00990 0.01269 0.01404 0.01606 Eigenvalues --- 0.01717 0.01869 0.01929 0.02114 0.02121 Eigenvalues --- 0.02180 0.02184 0.02192 0.02221 0.02230 Eigenvalues --- 0.02236 0.02241 0.02256 0.02267 0.02284 Eigenvalues --- 0.02296 0.02316 0.02320 0.02332 0.02461 Eigenvalues --- 0.02494 0.02538 0.03156 0.03459 0.03941 Eigenvalues --- 0.04937 0.05097 0.05202 0.05285 0.05569 Eigenvalues --- 0.05669 0.05745 0.06027 0.06392 0.06644 Eigenvalues --- 0.07653 0.08279 0.08596 0.09349 0.12684 Eigenvalues --- 0.14708 0.15467 0.15585 0.15982 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16016 Eigenvalues --- 0.16036 0.16050 0.16073 0.16500 0.17133 Eigenvalues --- 0.17990 0.19454 0.20476 0.21892 0.22216 Eigenvalues --- 0.22389 0.22833 0.23150 0.23909 0.23989 Eigenvalues --- 0.24240 0.24439 0.24695 0.24970 0.25092 Eigenvalues --- 0.25202 0.25846 0.26120 0.27122 0.27892 Eigenvalues --- 0.28387 0.29511 0.29859 0.30155 0.31890 Eigenvalues --- 0.32488 0.33158 0.33792 0.34677 0.34944 Eigenvalues --- 0.34986 0.35050 0.35270 0.35434 0.35887 Eigenvalues --- 0.35932 0.35953 0.35990 0.36024 0.36069 Eigenvalues --- 0.36155 0.36304 0.36436 0.36506 0.36827 Eigenvalues --- 0.37500 0.41650 0.42043 0.42308 0.42974 Eigenvalues --- 0.43540 0.44882 0.45404 0.46315 0.46777 Eigenvalues --- 0.47008 0.47420 0.47967 0.48163 0.48345 Eigenvalues --- 0.48573 0.49767 0.49834 0.51560 0.52465 Eigenvalues --- 0.53538 0.53825 0.55948 0.57288 0.61463 Eigenvalues --- 0.65502 0.66986 1.28788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.85206116D-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: 0.52065 0.47935 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001270 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 -0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 -0.00000 0.00000 -0.00000 0.00000 3.23189 R3 2.55474 -0.00000 -0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 0.00000 -0.00000 0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 -0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 -0.00000 -0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 0.00000 -0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 -0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 -0.00000 -0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 0.00000 -0.00000 0.00000 0.00000 2.19130 R16 2.93563 -0.00000 -0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 -0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 -0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 -0.00000 -0.00000 0.00000 -0.00000 2.83492 R21 2.06056 0.00000 -0.00000 0.00000 0.00000 2.06056 R22 2.05695 -0.00000 -0.00000 0.00000 0.00000 2.05695 R23 2.05124 -0.00000 -0.00000 0.00000 0.00000 2.05124 R24 2.62685 0.00000 -0.00000 0.00000 0.00000 2.62685 R25 2.63089 0.00000 -0.00000 0.00000 -0.00000 2.63089 R26 2.05413 -0.00000 -0.00000 0.00000 0.00000 2.05413 R27 2.05731 -0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 -0.00000 -0.00000 0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 -0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13903 -0.00000 -0.00000 0.00000 0.00000 3.13903 D120 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 -0.00000 -0.00000 0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.054548D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747126 -1.563786 2.599342 2 9 0 -3.557636 -0.956619 1.729432 3 9 0 -6.923137 -0.957267 -1.513389 4 8 0 -0.782906 0.324086 -1.209769 5 7 0 -2.191438 1.985872 0.816343 6 7 0 1.565465 -1.040964 0.233163 7 7 0 -1.983726 2.729469 -0.291363 8 7 0 -3.807492 3.454274 0.812073 9 7 0 8.668235 0.759168 -1.745495 10 6 0 -1.504158 -0.181156 -0.113055 11 6 0 -0.862872 -1.542500 0.272648 12 6 0 -1.381594 0.814051 1.060319 13 6 0 -2.968663 -0.393863 -0.487144 14 6 0 -0.774671 -2.470213 -0.935777 15 6 0 0.493707 -1.360431 0.886702 16 6 0 -3.929639 -0.773779 0.442633 17 6 0 -3.407241 -0.212307 -1.795935 18 6 0 2.658685 -0.932247 1.061394 19 6 0 -5.260513 -0.969849 0.133257 20 6 0 -4.733919 -0.398498 -2.159665 21 6 0 -3.287253 2.421192 1.450472 22 6 0 2.399399 -1.179323 2.382285 23 6 0 -5.637030 -0.774490 -1.183365 24 6 0 3.956219 -0.572929 0.480103 25 6 0 -2.977915 3.597058 -0.246072 26 6 0 5.120881 -0.526479 1.254039 27 6 0 4.038283 -0.268086 -0.882548 28 6 0 6.333154 -0.183549 0.688096 29 6 0 5.245839 0.075458 -1.460242 30 6 0 6.401977 0.119884 -0.675895 31 6 0 7.652164 0.472728 -1.265712 32 1 0 -1.515929 -1.984392 1.025787 33 1 0 -0.339400 1.116151 1.146249 34 1 0 -1.705975 0.376724 1.999343 35 1 0 -0.102078 -2.047188 -1.677555 36 1 0 -1.756508 -2.606812 -1.385849 37 1 0 -0.393723 -3.443806 -0.632940 38 1 0 -1.027712 1.259999 -1.300218 39 1 0 -2.679617 0.076298 -2.539473 40 1 0 -5.971671 -1.260263 0.890828 41 1 0 -5.066810 -0.256782 -3.176829 42 1 0 -3.654525 1.967364 2.355637 43 1 0 3.074135 -1.158230 3.220541 44 1 0 -3.100051 4.356495 -1.000004 45 1 0 5.085371 -0.764302 2.307560 46 1 0 3.139047 -0.304014 -1.478848 47 1 0 7.227464 -0.151315 1.293107 48 1 0 5.300248 0.309985 -2.513429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433551 0.000000 3 F 8.724412 4.673594 0.000000 4 O 4.518228 4.240075 6.279848 0.000000 5 N 4.941085 3.370235 6.039759 2.975000 0.000000 6 N 2.557699 5.337800 8.666823 3.075755 4.859647 7 N 5.851988 4.488658 6.283562 2.841004 1.350219 8 N 7.008552 4.512201 5.880197 4.799379 2.183541 9 N 9.328327 12.825403 15.687285 9.476305 11.224986 10 C 3.786429 2.865812 5.650541 1.406505 2.456043 11 C 2.829497 3.118850 6.345016 2.384973 3.809212 12 C 3.543184 2.884120 6.361622 2.398289 1.445177 13 C 4.970132 2.361524 4.124132 2.411467 2.822463 14 C 3.954054 4.139952 6.358166 2.807712 4.993380 15 C 1.743189 4.157720 7.805931 2.977000 4.291002 16 C 5.210340 1.351913 3.580603 3.719902 3.282785 17 C 6.197074 3.606222 3.605042 2.741977 3.624109 18 C 2.533414 6.252161 9.921766 4.310580 5.665612 19 C 6.521201 2.334039 2.340068 4.850459 4.315335 20 C 7.351728 4.101246 2.350015 4.127340 4.583236 21 C 5.785859 3.400079 5.780840 4.212658 1.338818 22 C 1.710243 5.996840 10.106199 5.028932 5.791927 23 C 7.462528 3.583495 1.340296 4.976956 4.846704 24 C 3.971303 7.626668 11.067164 5.110735 6.667399 25 C 6.971845 4.997467 6.157333 4.056984 2.084033 26 C 4.692076 8.702166 12.365380 6.453567 7.744256 27 C 4.963276 8.061917 11.001166 4.868430 6.839297 28 C 6.063136 9.975458 13.460105 7.382269 8.797245 29 C 6.277400 9.420211 12.212834 6.039066 8.009096 30 C 6.748278 10.302347 13.394786 7.207584 8.919387 31 C 8.171021 11.690746 14.647376 8.436565 10.174530 32 H 2.788262 2.391653 6.061377 3.296074 4.032763 33 H 3.236368 3.872147 7.397184 2.524853 2.072510 34 H 3.184852 2.297674 6.429432 3.339645 2.055364 35 H 4.387103 4.973709 6.909538 2.511034 5.181750 36 H 4.820564 3.958810 5.425064 3.093392 5.111904 37 H 3.909432 4.666610 7.042110 3.831607 5.900306 38 H 5.131313 4.526886 6.302202 0.971618 2.522099 39 H 6.390608 4.478994 4.486488 2.329597 3.891824 40 H 6.939264 2.573523 2.603335 5.817727 4.983282 41 H 8.299052 5.180616 2.589144 4.749586 5.407650 42 H 5.648269 2.991855 5.848645 4.864018 2.123768 43 H 2.442404 6.800327 11.063269 6.058191 6.587246 44 H 7.925010 5.990692 6.566248 4.655479 3.121625 45 H 4.420936 8.664456 12.603220 6.927689 7.920804 46 H 4.892846 7.454162 10.083426 3.981034 6.239035 47 H 6.759889 10.823921 14.448719 8.405737 9.670087 48 H 7.098054 9.902943 12.329524 6.221294 8.367876 6 7 8 9 10 6 N 0.000000 7 N 5.204618 0.000000 8 N 7.029294 2.251451 0.000000 9 N 7.589789 10.929815 13.017239 0.000000 10 C 3.206513 2.955252 4.401995 10.345368 0.000000 11 C 2.479903 4.452430 5.824904 10.010623 1.553470 12 C 3.579165 2.420420 3.594076 10.434302 1.543458 13 C 4.636368 3.280798 4.147259 11.761391 1.526422 14 C 2.980841 5.377153 6.881317 10.012643 2.539450 15 C 1.295314 4.924712 6.456567 8.845568 2.526196 16 C 5.505583 4.074073 4.245920 12.878054 2.557919 17 C 5.434309 3.597801 4.517269 12.114595 2.540626 18 C 1.375832 6.065483 7.817619 6.845012 4.390072 19 C 6.827080 4.960100 4.705840 14.160834 3.846155 20 C 6.769094 4.564898 4.953114 13.458435 3.829779 21 C 6.084180 2.197318 1.321159 12.486401 3.520832 22 C 2.309396 6.452816 7.903245 7.752071 4.739284 23 C 7.345305 5.140042 5.021098 14.398219 4.310249 24 C 2.448620 6.839878 8.752358 5.378741 5.506455 25 C 6.510240 1.320293 1.352130 12.080343 4.057654 26 C 3.734684 7.966487 9.785580 4.820146 6.773429 27 C 2.820812 6.752735 8.847818 4.820413 5.596278 28 C 4.865489 8.866539 10.774128 3.501954 7.878154 29 C 4.202281 7.789522 9.926863 3.501660 6.887904 30 C 5.056263 8.790780 10.842760 2.586243 7.931858 31 C 6.448705 9.944476 12.022084 1.159586 9.251725 32 H 3.318629 4.916727 5.905593 10.905243 2.132782 33 H 3.019169 2.715388 4.195969 9.467159 2.150700 34 H 3.978889 3.295434 3.911176 11.036046 2.194126 35 H 2.728375 5.317760 7.084802 9.208618 2.809905 36 H 4.013551 5.452102 6.765660 10.960586 2.750908 37 H 3.219038 6.383894 7.831053 10.050962 3.485432 38 H 3.790812 2.022645 4.123566 9.719078 1.926988 39 H 5.191966 3.546488 4.890367 11.396072 2.708411 40 H 7.568952 5.763613 5.188134 15.011833 4.704352 41 H 7.498671 5.171945 5.591883 13.846744 4.699460 42 H 6.387741 3.221642 2.148695 13.043367 3.915948 43 H 3.348770 7.282144 8.627439 7.722167 5.747026 44 H 7.240187 2.096561 2.144317 12.328385 4.891199 45 H 4.095046 8.302588 9.955696 5.620064 7.044241 46 H 2.439311 6.070827 8.223591 5.636787 4.841471 47 H 5.828651 9.780361 11.619032 3.483949 8.844173 48 H 4.828813 7.990480 10.192961 3.483507 7.232079 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053867 0.000000 15 C 1.500173 2.876676 3.848339 2.482304 0.000000 16 C 3.166210 3.065171 1.390071 3.838193 4.484122 17 C 3.538680 3.648950 1.392209 3.573294 4.871563 18 C 3.660041 4.401524 5.861303 4.259339 2.213818 19 C 4.436959 4.368954 2.443201 4.849402 5.816466 20 C 4.712737 4.803817 2.431764 4.633093 6.126479 21 C 4.793302 2.523224 3.432257 5.994422 5.377189 22 C 3.901907 4.474041 6.137317 4.769765 2.429245 23 C 5.049990 5.066194 2.783843 5.155513 6.497265 24 C 4.920036 5.545504 6.994400 5.290154 3.574140 25 C 5.581893 3.464106 3.998206 6.491668 6.157275 26 C 6.148230 6.642043 8.275871 6.582624 4.716053 27 C 5.194221 5.858397 7.019221 5.293083 4.109439 28 C 7.334995 7.787881 9.378125 7.641138 5.960171 29 C 6.552637 7.128927 8.285242 6.557595 5.491146 30 C 7.512742 8.005016 9.386611 7.634161 6.288139 31 C 8.884455 9.334650 10.684527 8.932039 7.696549 32 H 1.090399 2.801878 2.632334 2.152491 2.108864 33 H 2.847038 1.088493 3.444000 4.169688 2.625812 34 H 2.715828 1.085470 2.893234 4.193723 3.015672 35 H 2.153325 4.161706 3.516799 1.086999 2.720664 36 H 2.163783 4.222156 2.678457 1.088682 3.432408 37 H 2.157582 4.687468 3.994212 1.088447 2.727141 38 H 3.217930 2.428216 2.676498 3.756504 3.736841 39 H 3.718749 3.897133 2.125242 3.561653 4.885985 40 H 5.153797 5.039872 3.415774 5.639971 6.466155 41 H 5.587938 5.716723 3.414003 5.323913 6.974932 42 H 4.944826 2.859055 3.758617 6.230493 5.517229 43 H 4.933332 5.330101 7.130680 5.814602 3.485154 44 H 6.436051 4.443752 4.779769 7.212174 7.011277 45 H 6.334671 6.772625 8.533174 6.911546 4.843303 46 H 4.540589 5.304114 6.188350 4.506056 3.702657 47 H 8.272259 8.666140 10.353218 8.624348 6.853510 48 H 7.012702 7.594259 8.542607 6.864630 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619214 6.743745 0.000000 19 C 1.380356 2.780337 7.973491 0.000000 20 C 2.749484 1.388180 8.081504 2.420999 0.000000 21 C 3.411193 4.181970 6.837479 4.138595 4.803809 22 C 6.632001 7.218705 1.368586 7.986004 8.492540 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888505 7.715630 1.466494 9.231793 9.083904 25 C 4.525960 4.134931 7.348151 5.119647 4.765486 26 C 9.090185 9.062556 2.502832 10.451128 10.430094 27 C 8.093183 7.501547 2.474532 9.380402 8.865640 28 C 10.282682 10.052190 3.768504 11.633539 11.429614 29 C 9.409120 8.664369 3.750664 10.677796 10.015458 30 C 10.430342 9.878542 4.258801 11.741206 11.246265 31 C 11.773291 11.093279 5.685438 13.068105 12.448825 32 H 2.762544 3.831379 4.305309 3.980932 4.797669 33 H 4.117855 4.453413 3.632031 5.440120 5.703948 34 H 2.948167 4.200643 4.652248 4.234416 5.202573 35 H 4.557082 3.782182 4.045584 5.572176 4.940097 36 H 3.380215 2.937132 5.318562 4.155163 3.786875 37 H 4.559453 4.569074 4.300685 5.513000 5.517436 38 H 3.949046 2.841756 4.896189 4.994365 4.150329 39 H 3.343374 1.079620 6.517735 3.859914 2.142392 40 H 2.146494 3.859172 8.638272 1.078888 3.402966 41 H 3.828962 2.159402 8.837537 3.391557 1.079593 42 H 3.353973 4.695493 7.066783 4.018132 5.210599 43 H 7.544364 8.250336 2.210335 8.890060 9.512598 44 H 5.393434 4.647776 8.085987 5.858483 5.159873 45 H 9.205892 9.448165 2.733119 10.573891 10.793905 46 H 7.340238 6.554604 2.660498 8.578743 7.902913 47 H 11.206771 11.074422 4.640827 12.568405 12.452205 48 H 9.752112 8.752597 4.615231 10.962327 10.065367 21 22 23 24 25 21 C 0.000000 22 C 6.794851 0.000000 23 C 4.761400 8.801247 0.000000 24 C 7.897738 2.531738 9.738490 0.000000 25 C 2.087250 7.657518 5.201908 8.123936 0.000000 26 C 8.912019 3.017550 11.033364 1.399133 9.211102 27 C 8.144856 3.765027 9.693226 1.398743 8.035637 28 C 9.995905 4.397303 12.130000 2.417581 10.092654 29 C 9.316028 4.943855 10.919520 2.418359 9.028067 30 C 10.183252 5.202022 12.082844 2.792499 10.012884 31 C 11.438750 6.605202 13.347847 4.219156 11.126530 32 H 4.767297 4.221139 4.829875 5.677535 5.908267 33 H 3.238135 3.781270 6.088227 4.663592 3.880106 34 H 2.642262 4.407043 5.187304 5.938887 4.126775 35 H 6.316353 4.846945 5.700849 4.826874 6.494389 36 H 5.972330 5.788620 4.296144 6.344582 6.424868 37 H 6.863769 4.692653 5.909356 5.329428 7.510092 38 H 3.744355 5.590725 5.039704 5.600780 3.221236 39 H 4.667699 7.183083 3.362910 7.319403 4.212413 40 H 4.590470 8.503282 2.156440 9.960127 5.817962 41 H 5.634739 9.354096 2.137071 9.741055 5.273035 42 H 1.077113 6.822928 4.896184 8.239790 3.143660 43 H 7.510837 1.076284 9.768626 2.937797 8.441415 44 H 3.128142 8.504652 5.726857 8.733893 1.077067 45 H 8.999045 2.718873 11.276372 2.156665 9.516254 46 H 7.570006 4.027604 8.793645 2.139527 7.359030 47 H 10.825979 5.055029 13.115505 3.397024 10.980397 48 H 9.690969 5.882260 11.071099 3.398115 9.190960 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798887 6.118556 8.060098 7.492985 8.367612 33 H 5.703028 5.019586 6.813377 6.250738 7.054000 34 H 6.926559 6.458915 8.164611 7.770921 8.541765 35 H 6.179491 4.576006 7.105046 5.757870 6.928366 36 H 7.654756 6.269175 8.695752 7.498865 8.631326 37 H 6.517849 5.458038 7.591132 6.698829 7.673543 38 H 6.893542 5.307899 7.760127 6.386406 7.542540 39 H 8.694932 6.927783 9.576783 7.998599 9.270931 40 H 11.122728 10.214130 12.353507 11.538813 12.548569 41 H 11.112803 9.389706 12.037533 10.459817 11.744344 42 H 9.189153 8.640739 10.351853 9.866950 10.664736 43 H 2.907818 4.307816 4.240811 5.305469 5.281128 44 H 9.823842 8.506254 10.604105 9.391112 10.408768 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372374 3.318448 0.000000 34 H 9.911840 2.561016 1.772582 0.000000 35 H 8.163814 3.051389 4.246987 4.686941 0.000000 36 H 9.900561 2.502253 4.720187 4.512601 1.770709 37 H 8.970838 2.478026 4.895066 4.821553 1.768282 38 H 8.715574 4.021781 2.545519 3.482430 3.454948 39 H 10.417548 4.279216 4.488035 4.651783 3.449029 40 H 13.901899 4.516217 6.118419 4.701563 6.455073 41 H 12.882424 5.766747 6.551515 6.203975 5.486523 42 H 11.966174 4.685986 3.630046 2.540458 6.708438 43 H 6.613988 5.154433 4.596490 5.166901 5.905076 44 H 11.435225 6.842523 4.767329 5.174756 7.103103 45 H 4.570224 6.834378 5.857721 6.893426 6.666076 46 H 4.584428 5.546681 4.583404 6.002954 3.685517 47 H 2.667837 8.937480 7.673686 8.976855 8.132733 48 H 2.667356 8.015641 6.771173 8.334071 5.953157 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935823 4.793014 0.000000 39 H 3.063014 4.609915 2.380271 0.000000 40 H 4.976349 6.180877 5.966166 4.938723 0.000000 41 H 4.437156 6.202116 4.704956 2.493162 4.286208 42 H 6.206792 6.988933 4.556949 5.337478 4.234667 43 H 6.830251 5.665617 6.565838 8.234530 9.341552 44 H 7.102227 8.264602 3.738049 4.568021 6.585546 45 H 7.990458 6.771023 7.381303 9.192137 11.158463 46 H 5.410914 4.801491 4.454203 5.926754 9.462291 47 H 9.691131 8.522478 8.767272 10.625004 13.251745 48 H 7.718611 7.074496 6.512871 7.983329 11.879007 41 42 43 44 45 41 H 0.000000 42 H 6.127769 0.000000 43 H 10.392976 7.469422 0.000000 44 H 5.467086 4.156406 9.292242 0.000000 45 H 11.550016 9.156970 2.243609 10.206061 0.000000 46 H 8.379825 8.124964 4.776835 7.802306 4.282164 47 H 13.082072 11.137120 4.688178 11.499403 2.448148 48 H 10.403712 10.326794 6.323737 9.446149 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901101 0.0620182 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3311668606 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2913513863 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2018. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2279 1765. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2018. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 3314 2778. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000654 -0.000003238 -0.000002000 2 9 0.000000399 -0.000003330 -0.000000834 3 9 0.000000108 0.000000042 -0.000000538 4 8 -0.000000228 0.000001379 0.000000640 5 7 -0.000000526 -0.000001711 0.000002965 6 7 0.000000286 0.000000103 -0.000001397 7 7 -0.000000800 -0.000000141 0.000003968 8 7 -0.000000970 -0.000002187 0.000005079 9 7 -0.000000416 0.000004759 0.000000387 10 6 0.000000006 -0.000000251 0.000000007 11 6 0.000000447 -0.000000650 -0.000001849 12 6 -0.000000148 -0.000001809 0.000001324 13 6 0.000000043 -0.000000207 -0.000000125 14 6 0.000000585 0.000001024 -0.000003088 15 6 0.000000422 -0.000001029 -0.000001724 16 6 0.000000243 -0.000001705 -0.000000553 17 6 -0.000000130 0.000001429 0.000000145 18 6 0.000000358 -0.000000662 -0.000001322 19 6 0.000000256 -0.000001685 -0.000000698 20 6 -0.000000102 0.000001531 0.000000020 21 6 -0.000000602 -0.000002858 0.000003613 22 6 0.000000499 -0.000002486 -0.000001674 23 6 0.000000091 -0.000000035 -0.000000394 24 6 0.000000176 0.000000473 -0.000000977 25 6 -0.000001041 -0.000000553 0.000005180 26 6 0.000000211 -0.000000219 -0.000001027 27 6 -0.000000035 0.000002311 -0.000000576 28 6 0.000000074 0.000000858 -0.000000627 29 6 -0.000000218 0.000003420 -0.000000255 30 6 -0.000000146 0.000002696 -0.000000266 31 6 -0.000000185 0.000003878 0.000000037 32 1 0.000000627 -0.000001804 -0.000002376 33 1 -0.000000238 -0.000001633 0.000001652 34 1 0.000000034 -0.000003152 0.000000793 35 1 0.000000404 0.000002198 -0.000002585 36 1 0.000000588 0.000001341 -0.000003186 37 1 0.000000891 0.000000726 -0.000004420 38 1 -0.000000506 0.000001431 0.000001903 39 1 -0.000000274 0.000002628 0.000000476 40 1 0.000000412 -0.000002894 -0.000001018 41 1 -0.000000237 0.000002792 0.000000240 42 1 -0.000000386 -0.000004186 0.000003071 43 1 0.000000585 -0.000003424 -0.000001679 44 1 -0.000001352 0.000000449 0.000006214 45 1 0.000000396 -0.000001635 -0.000001337 46 1 -0.000000064 0.000002857 -0.000000549 47 1 0.000000140 0.000000319 -0.000000708 48 1 -0.000000332 0.000004840 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006214 RMS 0.000001817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000022 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 49 DE= 4.82D-11 DEPred=-5.05D-12 R=-9.54D+00 Trust test=-9.54D+00 RLast= 2.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00084 0.00212 0.00285 0.00394 0.00635 Eigenvalues --- 0.00795 0.00991 0.01281 0.01410 0.01605 Eigenvalues --- 0.01732 0.01868 0.01921 0.02114 0.02121 Eigenvalues --- 0.02180 0.02185 0.02196 0.02225 0.02231 Eigenvalues --- 0.02235 0.02242 0.02256 0.02267 0.02284 Eigenvalues --- 0.02296 0.02316 0.02320 0.02332 0.02465 Eigenvalues --- 0.02493 0.02539 0.03144 0.03454 0.03976 Eigenvalues --- 0.04937 0.05099 0.05206 0.05324 0.05572 Eigenvalues --- 0.05672 0.05747 0.06027 0.06412 0.06695 Eigenvalues --- 0.07705 0.08259 0.08609 0.09365 0.12736 Eigenvalues --- 0.14817 0.15515 0.15596 0.15983 0.15995 Eigenvalues --- 0.16001 0.16001 0.16003 0.16010 0.16017 Eigenvalues --- 0.16032 0.16050 0.16075 0.16537 0.17142 Eigenvalues --- 0.18074 0.19421 0.20710 0.21927 0.22230 Eigenvalues --- 0.22541 0.22861 0.23173 0.23945 0.24004 Eigenvalues --- 0.24285 0.24425 0.24691 0.24973 0.25093 Eigenvalues --- 0.25205 0.25843 0.26148 0.27249 0.27991 Eigenvalues --- 0.28475 0.29520 0.30045 0.30296 0.32122 Eigenvalues --- 0.32497 0.33181 0.33862 0.34682 0.34947 Eigenvalues --- 0.34987 0.35058 0.35276 0.35455 0.35899 Eigenvalues --- 0.35934 0.35955 0.35997 0.36024 0.36070 Eigenvalues --- 0.36157 0.36313 0.36441 0.36519 0.36858 Eigenvalues --- 0.37545 0.41676 0.42054 0.42288 0.42978 Eigenvalues --- 0.43542 0.44997 0.45537 0.46368 0.46863 Eigenvalues --- 0.47028 0.47431 0.47983 0.48166 0.48347 Eigenvalues --- 0.48591 0.49794 0.49924 0.51625 0.52529 Eigenvalues --- 0.53537 0.53836 0.55995 0.57340 0.61856 Eigenvalues --- 0.65500 0.67145 1.28799 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.44860038D-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= 8.36909454D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004029 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 -0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 -0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 -0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 -0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 -0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 -0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 -0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 -0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 -0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 -0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 0.00000 0.00000 0.00000 0.00000 2.64378 R48 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 -0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 -0.00000 0.00000 0.00000 0.00000 1.86440 A3 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A4 1.91285 0.00000 0.00000 -0.00000 -0.00000 1.91285 A5 2.26836 -0.00000 0.00000 0.00000 0.00000 2.26836 A6 1.95327 0.00000 0.00000 0.00000 0.00000 1.95327 A7 1.79047 -0.00000 0.00000 -0.00000 -0.00000 1.79047 A8 1.79172 -0.00000 0.00000 -0.00000 -0.00000 1.79172 A9 1.87203 0.00000 0.00000 -0.00000 -0.00000 1.87203 A10 1.89699 0.00000 0.00000 0.00000 0.00000 1.89699 A11 1.92939 0.00000 0.00000 0.00000 0.00000 1.92939 A12 1.92145 -0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91219 -0.00000 0.00000 0.00000 0.00000 1.91219 A14 1.93088 -0.00000 0.00000 -0.00000 -0.00000 1.93088 A15 1.93906 0.00000 0.00000 -0.00000 -0.00000 1.93906 A16 1.94826 0.00000 0.00000 -0.00000 -0.00000 1.94826 A17 1.85396 -0.00000 0.00000 0.00000 0.00000 1.85396 A18 1.92373 -0.00000 0.00000 0.00000 0.00000 1.92373 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.88394 0.00000 0.00000 0.00000 0.00000 1.88394 A21 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A22 1.90162 0.00000 0.00000 -0.00000 -0.00000 1.90162 A23 1.88101 0.00000 0.00000 0.00000 0.00000 1.88101 A24 1.89125 0.00000 0.00000 0.00000 0.00000 1.89126 A25 1.95427 -0.00000 0.00000 -0.00000 -0.00000 1.95427 A26 1.90673 -0.00000 0.00000 0.00000 0.00000 1.90673 A27 2.13819 -0.00000 0.00000 -0.00000 -0.00000 2.13819 A28 2.11118 0.00000 0.00000 0.00000 0.00000 2.11118 A29 2.03382 0.00000 0.00000 -0.00000 -0.00000 2.03382 A30 1.91725 -0.00000 0.00000 0.00000 0.00000 1.91725 A31 1.93000 -0.00000 0.00000 -0.00000 -0.00000 1.93000 A32 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A33 1.90154 0.00000 0.00000 0.00000 0.00000 1.90154 A34 1.89801 0.00000 0.00000 -0.00000 -0.00000 1.89801 A35 1.89487 -0.00000 0.00000 -0.00000 -0.00000 1.89487 A36 1.98688 -0.00000 0.00000 -0.00000 -0.00000 1.98688 A37 2.11701 0.00000 0.00000 0.00000 0.00000 2.11701 A38 2.17928 -0.00000 0.00000 -0.00000 -0.00000 2.17928 A39 2.07532 -0.00000 0.00000 0.00000 0.00000 2.07532 A40 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04814 A41 2.15969 0.00000 0.00000 0.00000 0.00000 2.15969 A42 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A43 2.06007 -0.00000 0.00000 0.00000 0.00000 2.06007 A44 2.09382 0.00000 0.00000 -0.00000 -0.00000 2.09382 A45 2.00006 -0.00000 0.00000 -0.00000 -0.00000 2.00006 A46 2.07577 -0.00000 0.00000 0.00000 0.00000 2.07577 A47 2.20735 0.00000 0.00000 0.00000 0.00000 2.20735 A48 2.04396 -0.00000 0.00000 -0.00000 -0.00000 2.04396 A49 2.11342 -0.00000 0.00000 -0.00000 -0.00000 2.11342 A50 2.12580 0.00000 0.00000 0.00000 0.00000 2.12580 A51 2.06677 0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12228 0.00000 0.00000 -0.00000 -0.00000 2.12228 A53 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A54 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A55 2.14138 -0.00000 0.00000 -0.00000 -0.00000 2.14138 A56 2.21589 -0.00000 0.00000 -0.00000 -0.00000 2.21589 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10740 -0.00000 0.00000 -0.00000 -0.00000 2.10740 A59 2.25156 -0.00000 0.00000 0.00000 0.00000 2.25156 A60 2.06724 0.00000 0.00000 0.00000 0.00000 2.06724 A61 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A62 2.13285 0.00000 0.00000 0.00000 0.00000 2.13285 A63 2.12396 0.00000 0.00000 -0.00000 -0.00000 2.12396 A64 2.08457 -0.00000 0.00000 0.00000 0.00000 2.08457 A65 2.07466 0.00000 0.00000 -0.00000 -0.00000 2.07465 A66 2.00363 0.00000 0.00000 0.00000 0.00000 2.00363 A67 2.12317 -0.00000 0.00000 0.00000 0.00000 2.12317 A68 2.15637 -0.00000 0.00000 -0.00000 -0.00000 2.15637 A69 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A70 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A71 2.07486 -0.00000 0.00000 -0.00000 -0.00000 2.07486 A72 2.10908 0.00000 0.00000 0.00000 0.00000 2.10908 A73 2.07370 -0.00000 0.00000 0.00000 0.00000 2.07370 A74 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A75 2.09040 -0.00000 0.00000 0.00000 0.00000 2.09040 A76 2.09970 0.00000 0.00000 -0.00000 -0.00000 2.09970 A77 2.09308 -0.00000 0.00000 0.00000 0.00000 2.09308 A78 2.08984 -0.00000 0.00000 0.00000 0.00000 2.08984 A79 2.10072 0.00000 0.00000 -0.00000 -0.00000 2.10072 A80 2.09262 -0.00000 0.00000 0.00000 0.00000 2.09262 A81 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A82 2.09419 0.00000 0.00000 0.00000 0.00000 2.09419 A83 2.09518 0.00000 0.00000 0.00000 0.00000 2.09518 A84 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 A85 3.14202 0.00000 0.00000 0.00000 0.00000 3.14202 D1 0.00568 -0.00000 0.00000 0.00000 0.00000 0.00568 D2 -3.13061 -0.00000 0.00000 -0.00000 -0.00000 -3.13061 D3 -0.00497 -0.00000 0.00000 -0.00000 -0.00000 -0.00497 D4 3.13808 0.00000 0.00000 0.00000 0.00000 3.13808 D5 -2.89022 -0.00000 0.00000 0.00001 0.00001 -2.89022 D6 -0.81325 0.00000 0.00000 0.00001 0.00001 -0.81324 D7 1.30911 0.00000 0.00000 0.00001 0.00001 1.30911 D8 3.02682 -0.00000 0.00000 -0.00001 -0.00001 3.02681 D9 0.01442 -0.00000 0.00000 -0.00000 -0.00000 0.01442 D10 -1.01124 -0.00000 0.00000 -0.00001 -0.00001 -1.01125 D11 1.06463 -0.00000 0.00000 -0.00001 -0.00001 1.06462 D12 3.13166 -0.00000 0.00000 -0.00001 -0.00001 3.13165 D13 1.97132 -0.00000 0.00000 -0.00002 -0.00002 1.97130 D14 -2.23600 -0.00000 0.00000 -0.00002 -0.00002 -2.23602 D15 -0.16896 -0.00000 0.00000 -0.00002 -0.00002 -0.16898 D16 -0.02078 0.00000 0.00000 -0.00000 -0.00000 -0.02078 D17 3.12736 -0.00000 0.00000 0.00000 0.00000 3.12736 D18 -3.01616 0.00000 0.00000 0.00001 0.00001 -3.01615 D19 0.13198 -0.00000 0.00000 0.00001 0.00001 0.13199 D20 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D21 3.13141 0.00000 0.00000 0.00000 0.00000 3.13141 D22 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D23 -3.13929 -0.00000 0.00000 -0.00000 -0.00000 -3.13930 D24 -0.00381 -0.00000 0.00000 0.00000 0.00000 -0.00381 D25 3.13251 -0.00000 0.00000 -0.00000 -0.00000 3.13251 D26 0.01703 -0.00000 0.00000 0.00000 0.00000 0.01703 D27 -3.13146 0.00000 0.00000 -0.00000 -0.00000 -3.13146 D28 -0.00810 0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D30 -0.92593 -0.00000 0.00000 -0.00001 -0.00001 -0.92595 D31 1.22907 -0.00000 0.00000 -0.00001 -0.00001 1.22905 D32 -3.00477 -0.00000 0.00000 -0.00001 -0.00001 -3.00479 D33 -2.98708 -0.00000 0.00000 -0.00001 -0.00001 -2.98709 D34 -0.83208 -0.00000 0.00000 -0.00001 -0.00001 -0.83209 D35 1.21727 -0.00000 0.00000 -0.00001 -0.00001 1.21725 D36 1.16893 -0.00000 0.00000 -0.00001 -0.00001 1.16891 D37 -2.95926 -0.00000 0.00000 -0.00001 -0.00001 -2.95927 D38 -0.90991 -0.00000 0.00000 -0.00001 -0.00001 -0.90992 D39 1.28790 -0.00000 0.00000 -0.00000 -0.00000 1.28789 D40 -0.79426 -0.00000 0.00000 -0.00000 -0.00000 -0.79426 D41 -2.89843 -0.00000 0.00000 -0.00000 -0.00000 -2.89843 D42 -2.94960 0.00000 0.00000 -0.00000 -0.00000 -2.94960 D43 1.25144 0.00000 0.00000 -0.00000 -0.00000 1.25144 D44 -0.85273 0.00000 0.00000 -0.00000 -0.00000 -0.85274 D45 -0.83355 -0.00000 0.00000 -0.00000 -0.00000 -0.83355 D46 -2.91570 -0.00000 0.00000 -0.00000 -0.00000 -2.91571 D47 1.26331 -0.00000 0.00000 -0.00000 -0.00000 1.26331 D48 -3.04025 -0.00000 0.00000 -0.00001 -0.00001 -3.04026 D49 0.10093 -0.00000 0.00000 -0.00001 -0.00001 0.10092 D50 1.18350 -0.00000 0.00000 -0.00001 -0.00001 1.18349 D51 -1.95851 -0.00000 0.00000 -0.00001 -0.00001 -1.95852 D52 -0.93802 -0.00000 0.00000 -0.00001 -0.00001 -0.93803 D53 2.20316 -0.00000 0.00000 -0.00001 -0.00001 2.20315 D54 1.12637 0.00000 0.00000 -0.00000 -0.00000 1.12637 D55 -0.97306 0.00000 0.00000 -0.00000 -0.00000 -0.97307 D56 -3.06703 0.00000 0.00000 -0.00000 -0.00000 -3.06703 D57 -1.04260 -0.00000 0.00000 -0.00000 -0.00000 -1.04261 D58 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D59 1.04718 -0.00000 0.00000 -0.00000 -0.00000 1.04718 D60 -3.11349 -0.00000 0.00000 -0.00000 -0.00000 -3.11349 D61 1.07026 -0.00000 0.00000 -0.00000 -0.00000 1.07026 D62 -1.02370 -0.00000 0.00000 -0.00000 -0.00000 -1.02371 D63 1.84451 -0.00000 0.00000 -0.00003 -0.00003 1.84449 D64 -1.29116 -0.00000 0.00000 -0.00003 -0.00003 -1.29119 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3.13587 -0.00000 0.00000 -0.00000 -0.00000 3.13587 D84 -0.00559 0.00000 0.00000 -0.00000 -0.00000 -0.00559 D85 0.00358 0.00000 0.00000 0.00000 0.00000 0.00358 D86 -3.13963 -0.00000 0.00000 -0.00000 -0.00000 -3.13963 D87 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13976 D88 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D89 -3.07212 0.00000 0.00000 -0.00001 -0.00001 -3.07213 D90 0.06917 -0.00000 0.00000 -0.00001 -0.00001 0.06916 D91 0.07130 -0.00000 0.00000 -0.00001 -0.00001 0.07129 D92 -3.07060 -0.00000 0.00000 -0.00001 -0.00001 -3.07061 D93 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D94 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D95 -0.00254 0.00000 0.00000 -0.00000 -0.00000 -0.00254 D96 3.13806 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D98 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D99 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13968 -0.00000 0.00000 -0.00000 -0.00000 -3.13968 D102 0.00713 -0.00000 0.00000 -0.00000 -0.00000 0.00713 D103 0.00222 -0.00000 0.00000 -0.00000 -0.00000 0.00222 D104 -3.13416 0.00000 0.00000 -0.00000 -0.00000 -3.13416 D105 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D106 0.00050 0.00000 0.00000 0.00000 0.00000 0.00051 D107 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D108 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D109 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 D110 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D111 3.13478 -0.00000 0.00000 0.00000 0.00000 3.13478 D112 -0.00398 -0.00000 0.00000 0.00000 0.00000 -0.00398 D113 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D114 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D115 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13903 -0.00000 0.00000 0.00000 0.00000 3.13903 D120 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-9.673871D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747132 -1.563727 2.599353 2 9 0 -3.557646 -0.956658 1.729419 3 9 0 -6.923120 -0.957293 -1.513430 4 8 0 -0.782905 0.324122 -1.209741 5 7 0 -2.191474 1.985874 0.816371 6 7 0 1.565474 -1.040953 0.233164 7 7 0 -1.983748 2.729489 -0.291319 8 7 0 -3.807550 3.454251 0.812084 9 7 0 8.668261 0.759078 -1.745527 10 6 0 -1.504162 -0.181139 -0.113039 11 6 0 -0.862865 -1.542480 0.272656 12 6 0 -1.381621 0.814058 1.060345 13 6 0 -2.968661 -0.393857 -0.487143 14 6 0 -0.774658 -2.470185 -0.935775 15 6 0 0.493714 -1.360403 0.886709 16 6 0 -3.929640 -0.773802 0.442620 17 6 0 -3.407231 -0.212282 -1.795935 18 6 0 2.658694 -0.932224 1.061394 19 6 0 -5.260509 -0.969884 0.133229 20 6 0 -4.733904 -0.398483 -2.159678 21 6 0 -3.287310 2.421168 1.450481 22 6 0 2.399406 -1.179273 2.382289 23 6 0 -5.637018 -0.774505 -1.183392 24 6 0 3.956231 -0.572926 0.480096 25 6 0 -2.977951 3.597062 -0.246040 26 6 0 5.120891 -0.526456 1.254035 27 6 0 4.038301 -0.268127 -0.882564 28 6 0 6.333167 -0.183548 0.688085 29 6 0 5.245860 0.075393 -1.460265 30 6 0 6.401996 0.119840 -0.675916 31 6 0 7.652187 0.472659 -1.265740 32 1 0 -1.515916 -1.984382 1.025793 33 1 0 -0.339431 1.116168 1.146291 34 1 0 -1.706009 0.376719 1.999362 35 1 0 -0.102073 -2.047149 -1.677553 36 1 0 -1.756495 -2.606792 -1.385844 37 1 0 -0.393698 -3.443776 -0.632945 38 1 0 -1.027715 1.260034 -1.300180 39 1 0 -2.679605 0.076345 -2.539462 40 1 0 -5.971669 -1.260320 0.890789 41 1 0 -5.066789 -0.256752 -3.176842 42 1 0 -3.654596 1.967322 2.355631 43 1 0 3.074142 -1.158168 3.220545 44 1 0 -3.100082 4.356507 -0.999963 45 1 0 5.085376 -0.764244 2.307563 46 1 0 3.139067 -0.304071 -1.478867 47 1 0 7.227474 -0.151299 1.293098 48 1 0 5.300274 0.309886 -2.513460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433557 0.000000 3 F 8.724420 4.673594 0.000000 4 O 4.518205 4.240076 6.279848 0.000000 5 N 4.941062 3.370249 6.039758 2.974998 0.000000 6 N 2.557699 5.337813 8.666823 3.075759 4.859678 7 N 5.851956 4.488677 6.283575 2.841005 1.350219 8 N 7.008534 4.512214 5.880179 4.799371 2.183541 9 N 9.328327 12.825436 15.687287 9.476328 11.225070 10 C 3.786415 2.865812 5.650541 1.406505 2.456042 11 C 2.829498 3.118844 6.345017 2.384973 3.809213 12 C 3.543161 2.884126 6.361620 2.398289 1.445178 13 C 4.970128 2.361524 4.124132 2.411467 2.822462 14 C 3.954066 4.139932 6.358153 2.807717 4.993380 15 C 1.743190 4.157726 7.805933 2.976992 4.291008 16 C 5.210343 1.351913 3.580603 3.719902 3.282792 17 C 6.197071 3.606222 3.605042 2.741977 3.624099 18 C 2.533414 6.252179 9.921769 4.310575 5.665639 19 C 6.521209 2.334039 2.340068 4.850460 4.315340 20 C 7.351730 4.101246 2.350015 4.127340 4.583228 21 C 5.785846 3.400088 5.780820 4.212651 1.338818 22 C 1.710243 5.996854 10.106205 5.028914 5.791928 23 C 7.462533 3.583495 1.340296 4.976956 4.846702 24 C 3.971304 7.626690 11.067166 5.110739 6.667445 25 C 6.971818 4.997485 6.157336 4.056979 2.084033 26 C 4.692076 8.702187 12.365382 6.453563 7.744290 27 C 4.963277 8.061944 11.001168 4.868453 6.839371 28 C 6.063136 9.975483 13.460107 7.382273 8.797292 29 C 6.277401 9.420240 12.212835 6.039092 8.009179 30 C 6.748279 10.302375 13.394788 7.207600 8.919457 31 C 8.171021 11.690777 14.647378 8.436585 10.174608 32 H 2.788267 2.391645 6.061387 3.296075 4.032762 33 H 3.236332 3.872151 7.397183 2.524855 2.072510 34 H 3.184842 2.297678 6.429428 3.339645 2.055364 35 H 4.387114 4.973692 6.909516 2.511037 5.181750 36 H 4.820573 3.958781 5.425047 3.093404 5.111902 37 H 3.909454 4.666593 7.042102 3.831609 5.900306 38 H 5.131282 4.526891 6.302207 0.971618 2.522096 39 H 6.390601 4.478995 4.486487 2.329597 3.891810 40 H 6.939274 2.573522 2.603335 5.817728 4.983291 41 H 8.299053 5.180616 2.589143 4.749586 5.407639 42 H 5.648266 2.991856 5.848611 4.864010 2.123768 43 H 2.442403 6.800343 11.063277 6.058170 6.587242 44 H 7.924980 5.990711 6.566258 4.655475 3.121625 45 H 4.420936 8.664474 12.603223 6.927676 7.920817 46 H 4.892848 7.454189 10.083427 3.981070 6.239121 47 H 6.759888 10.823945 14.448721 8.405736 9.670127 48 H 7.098055 9.902974 12.329524 6.221331 8.367975 6 7 8 9 10 6 N 0.000000 7 N 5.204641 0.000000 8 N 7.029324 2.251452 0.000000 9 N 7.589790 10.929891 13.017342 0.000000 10 C 3.206525 2.955256 4.401989 10.345396 0.000000 11 C 2.479903 4.452433 5.824901 10.010624 1.553471 12 C 3.579199 2.420419 3.594076 10.434370 1.543458 13 C 4.636374 3.280807 4.147247 11.761410 1.526422 14 C 2.980829 5.377158 6.881307 10.012620 2.539449 15 C 1.295314 4.924711 6.456573 8.845569 2.526196 16 C 5.505590 4.074090 4.245920 12.878075 2.557919 17 C 5.434311 3.597803 4.517242 12.114602 2.540626 18 C 1.375833 6.065495 7.817648 6.845013 4.390079 19 C 6.827085 4.960117 4.705836 14.160850 3.846155 20 C 6.769094 4.564902 4.953086 13.458436 3.829779 21 C 6.084214 2.197318 1.321158 12.486500 3.520825 22 C 2.309396 6.452801 7.903252 7.752072 4.739280 23 C 7.345307 5.140054 5.021081 14.398225 4.310249 24 C 2.448621 6.839910 8.752409 5.378742 5.506469 25 C 6.510264 1.320293 1.352131 12.080433 4.057652 26 C 3.734685 7.966504 9.785622 4.820146 6.773438 27 C 2.820812 6.752802 8.847898 4.820413 5.596305 28 C 4.865489 8.866571 10.774187 3.501954 7.878168 29 C 4.202282 7.789601 9.926957 3.501661 6.887933 30 C 5.056264 8.790840 10.842844 2.586243 7.931881 31 C 6.448705 9.944546 12.022180 1.159586 9.251750 32 H 3.318627 4.916729 5.905589 10.905240 2.132783 33 H 3.019212 2.715383 4.195971 9.467241 2.150701 34 H 3.978926 3.295434 3.911177 11.036117 2.194125 35 H 2.728367 5.317764 7.084790 9.208598 2.809903 36 H 4.013543 5.452112 6.765645 10.960566 2.750909 37 H 3.219015 6.383899 7.831045 10.050916 3.485432 38 H 3.790820 2.022646 4.123558 9.719117 1.926989 39 H 5.191966 3.546482 4.890334 11.396075 2.708412 40 H 7.568958 5.763633 5.188138 15.011851 4.704352 41 H 7.498669 5.171945 5.591847 13.846739 4.699460 42 H 6.387779 3.221642 2.148695 13.043472 3.915939 43 H 3.348770 7.282123 8.627443 7.722168 5.747019 44 H 7.240207 2.096561 2.144317 12.328473 4.891199 45 H 4.095046 8.302582 9.955717 5.620064 7.044241 46 H 2.439311 6.070913 8.223681 5.636788 4.841506 47 H 5.828652 9.780384 11.619084 3.483948 8.844183 48 H 4.828814 7.990580 10.193073 3.483508 7.232114 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524377 0.000000 14 C 1.526015 3.890906 3.053859 0.000000 15 C 1.500173 2.876684 3.848341 2.482303 0.000000 16 C 3.166207 3.065173 1.390071 3.838176 4.484125 17 C 3.538685 3.648946 1.392209 3.573295 4.871563 18 C 3.660041 4.401550 5.861309 4.259333 2.213818 19 C 4.436956 4.368955 2.443202 4.849385 5.816470 20 C 4.712741 4.803812 2.431764 4.633090 6.126480 21 C 4.793298 2.523224 3.432243 5.994411 5.377199 22 C 3.901907 4.474044 6.137318 4.769768 2.429245 23 C 5.049990 5.066192 2.783843 5.155501 6.497267 24 C 4.920036 5.545546 6.994409 5.290141 3.574140 25 C 5.581892 3.464105 3.998206 6.491665 6.157275 26 C 6.148231 6.642074 8.275877 6.582617 4.716053 27 C 5.194221 5.858462 7.019237 5.293058 4.109439 28 C 7.334995 7.787923 9.378134 7.641126 5.960172 29 C 6.552637 7.128997 8.285260 6.557568 5.491146 30 C 7.512742 8.005075 9.386625 7.634141 6.288140 31 C 8.884455 9.334715 10.684544 8.932017 7.696550 32 H 1.090399 2.801874 2.632340 2.152491 2.108865 33 H 2.847039 1.088493 3.444000 4.169694 2.625818 34 H 2.715830 1.085470 2.893232 4.193722 3.015688 35 H 2.153325 4.161711 3.516786 1.086999 2.720665 36 H 2.163783 4.222154 2.678449 1.088682 3.432408 37 H 2.157582 4.687470 3.994208 1.088447 2.727139 38 H 3.217930 2.428214 2.676502 3.756509 3.736833 39 H 3.718756 3.897127 2.125243 3.561664 4.885984 40 H 5.153793 5.039874 3.415774 5.639949 6.466159 41 H 5.587943 5.716717 3.414003 5.323913 6.974933 42 H 4.944821 2.859056 3.758595 6.230478 5.517242 43 H 4.933332 5.330099 7.130680 5.814606 3.485154 44 H 6.436051 4.443752 4.779772 7.212173 7.011274 45 H 6.334672 6.772639 8.533176 6.911547 4.843304 46 H 4.540589 5.304190 6.188370 4.506023 3.702658 47 H 8.272259 8.666176 10.353225 8.624339 6.853511 48 H 7.012701 7.594340 8.542629 6.864597 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619224 6.743744 0.000000 19 C 1.380356 2.780337 7.973499 0.000000 20 C 2.749484 1.388180 8.081503 2.420999 0.000000 21 C 3.411188 4.181944 6.837514 4.138586 4.803781 22 C 6.632009 7.218702 1.368586 7.986013 8.492539 23 C 2.357765 2.379759 8.595510 1.383266 1.382079 24 C 7.888518 7.715631 1.466494 9.231803 9.083903 25 C 4.525971 4.134919 7.348168 5.119659 4.765476 26 C 9.090197 9.062554 2.502832 10.451138 10.430091 27 C 8.093201 7.501554 2.474533 9.380414 8.865642 28 C 10.282697 10.052190 3.768504 11.633551 11.429612 29 C 9.409140 8.664376 3.750664 10.677810 10.015460 30 C 10.430360 9.878546 4.258801 11.741219 11.246265 31 C 11.773312 11.093285 5.685439 13.068120 12.448826 32 H 2.762546 3.831391 4.305308 3.980936 4.797682 33 H 4.117856 4.453411 3.632062 5.440121 5.703946 34 H 2.948166 4.200638 4.652284 4.234414 5.202567 35 H 4.557063 3.782172 4.045581 5.572154 4.940082 36 H 3.380191 2.937138 5.318557 4.155137 3.786874 37 H 4.559440 4.569079 4.300672 5.512987 5.517438 38 H 3.949052 2.841757 4.896186 4.994371 4.150332 39 H 3.343374 1.079620 6.517730 3.859915 2.142392 40 H 2.146494 3.859172 8.638282 1.078888 3.402966 41 H 3.828962 2.159402 8.837533 3.391557 1.079593 42 H 3.353956 4.695462 7.066827 4.018109 5.210562 43 H 7.544373 8.250331 2.210336 8.890072 9.512597 44 H 5.393448 4.647768 8.085999 5.858499 5.159869 45 H 9.205902 9.448160 2.733119 10.573900 10.793901 46 H 7.340258 6.554615 2.660499 8.578755 7.902917 47 H 11.206784 11.074420 4.640827 12.568417 12.452202 48 H 9.752133 8.752608 4.615231 10.962341 10.065371 21 22 23 24 25 21 C 0.000000 22 C 6.794864 0.000000 23 C 4.761380 8.801252 0.000000 24 C 7.897793 2.531738 9.738494 0.000000 25 C 2.087250 7.657510 5.201910 8.123974 0.000000 26 C 8.912066 3.017550 11.033367 1.399133 9.211127 27 C 8.144936 3.765027 9.693231 1.398743 8.035710 28 C 9.995968 4.397303 12.130004 2.417581 10.092696 29 C 9.316120 4.943856 10.919525 2.418359 9.028154 30 C 10.183335 5.202022 12.082849 2.792499 10.012954 31 C 11.438843 6.605203 13.347852 4.219156 11.126612 32 H 4.767291 4.221141 4.829884 5.677534 5.908267 33 H 3.238139 3.781266 6.088226 4.663644 3.880104 34 H 2.642263 4.407060 5.187300 5.938936 4.126775 35 H 6.316343 4.846950 5.700828 4.826864 6.494383 36 H 5.972312 5.788623 4.296129 6.344572 6.424867 37 H 6.863762 4.692658 5.909349 5.329401 7.510090 38 H 3.744348 5.590702 5.039709 5.600789 3.221231 39 H 4.667670 7.183075 3.362910 7.319399 4.212391 40 H 4.590467 8.503296 2.156441 9.960140 5.817980 41 H 5.634707 9.354093 2.137071 9.741050 5.273018 42 H 1.077113 6.822954 4.896152 8.239853 3.143660 43 H 7.510848 1.076284 9.768632 2.937797 8.441401 44 H 3.128142 8.504638 5.726865 8.733925 1.077067 45 H 8.999073 2.718873 11.276374 2.156666 9.516256 46 H 7.570095 4.027605 8.793651 2.139527 7.359117 47 H 10.826035 5.055028 13.115508 3.397024 10.980430 48 H 9.691076 5.882261 11.071105 3.398115 9.191068 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798886 6.118553 8.060097 7.492982 8.367610 33 H 5.703064 5.019668 6.813427 6.250826 7.054073 34 H 6.926600 6.458980 8.164661 7.770991 8.541828 35 H 6.179487 4.575983 7.105038 5.757845 6.928349 36 H 7.654750 6.269156 8.695742 7.498843 8.631309 37 H 6.517832 5.457991 7.591107 6.698778 7.673503 38 H 6.893541 5.307937 7.760136 6.386450 7.542569 39 H 8.694925 6.927787 9.576777 7.998604 9.270931 40 H 11.122742 10.214144 12.353522 11.538828 12.548585 41 H 11.112796 9.389702 12.037525 10.459813 11.744338 42 H 9.189211 8.640822 10.351925 9.867045 10.664825 43 H 2.907818 4.307817 4.240812 5.305471 5.281129 44 H 9.823860 8.506323 10.604141 9.391196 10.408834 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140774 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764338 0.000000 33 H 8.372452 3.318441 0.000000 34 H 9.911908 2.561010 1.772582 0.000000 35 H 8.163795 3.051389 4.247000 4.686945 0.000000 36 H 9.900543 2.502251 4.720192 4.512594 1.770709 37 H 8.970794 2.478027 4.895071 4.821554 1.768281 38 H 8.715608 4.021782 2.545516 3.482428 3.454950 39 H 10.417550 4.279230 4.488031 4.651778 3.449027 40 H 13.901916 4.516218 6.118421 4.701562 6.455048 41 H 12.882418 5.766762 6.551512 6.203968 5.486510 42 H 11.966272 4.685977 3.630052 2.540460 6.708425 43 H 6.613989 5.154435 4.596478 5.166914 5.905082 44 H 11.435304 6.842525 4.767326 5.174757 7.103098 45 H 4.570224 6.834379 5.857733 6.893453 6.666080 46 H 4.584428 5.546678 4.583502 6.003025 3.685483 47 H 2.667837 8.937479 7.673727 8.976900 8.132728 48 H 2.667356 8.015637 6.771274 8.334149 5.953125 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935836 4.793017 0.000000 39 H 3.063037 4.609927 2.380269 0.000000 40 H 4.976317 6.180858 5.966173 4.938723 0.000000 41 H 4.437162 6.202122 4.704957 2.493162 4.286208 42 H 6.206766 6.988922 4.556942 5.337447 4.234650 43 H 6.830255 5.665625 6.565812 8.234519 9.341568 44 H 7.102230 8.264602 3.738045 4.568002 6.585568 45 H 7.990460 6.771021 7.381287 9.192126 11.158476 46 H 5.410889 4.801433 4.454259 5.926764 9.462304 47 H 9.691124 8.522459 8.767274 10.624996 13.251760 48 H 7.718583 7.074435 6.512931 7.983338 11.879022 41 42 43 44 45 41 H 0.000000 42 H 6.127728 0.000000 43 H 10.392972 7.469449 0.000000 44 H 5.467074 4.156406 9.292221 0.000000 45 H 11.550009 9.157012 2.243608 10.206055 0.000000 46 H 8.379823 8.125051 4.776837 7.802392 4.282164 47 H 13.082063 11.137189 4.688178 11.499429 2.448147 48 H 10.403709 10.326899 6.323738 9.446259 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901110 0.0620178 0.0603136 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3301068837 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2902914026 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3454. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2925 320. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3454. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2224 2173. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000592 -0.000003281 -0.000002098 2 9 0.000000352 -0.000003285 -0.000000853 3 9 0.000000169 0.000000049 -0.000000487 4 8 -0.000000197 0.000001376 0.000000653 5 7 -0.000000372 -0.000001783 0.000002914 6 7 0.000000381 0.000000177 -0.000001437 7 7 -0.000000912 -0.000000325 0.000003835 8 7 -0.000000844 -0.000002137 0.000004961 9 7 -0.000000383 0.000004814 0.000000330 10 6 0.000000086 -0.000000333 -0.000000008 11 6 0.000000362 -0.000000504 -0.000001833 12 6 -0.000000192 -0.000001690 0.000001389 13 6 0.000000000 -0.000000164 -0.000000157 14 6 0.000000611 0.000000940 -0.000003119 15 6 0.000000457 -0.000001115 -0.000001625 16 6 0.000000146 -0.000001769 -0.000000433 17 6 -0.000000139 0.000001395 0.000000135 18 6 0.000000170 -0.000000686 -0.000001381 19 6 0.000000383 -0.000001647 -0.000000627 20 6 -0.000000128 0.000001505 0.000000049 21 6 -0.000000605 -0.000002872 0.000003775 22 6 0.000000609 -0.000002534 -0.000001601 23 6 0.000000003 0.000000005 -0.000000575 24 6 0.000000264 0.000000497 -0.000000958 25 6 -0.000001168 -0.000000385 0.000005298 26 6 0.000000255 -0.000000253 -0.000001013 27 6 -0.000000032 0.000002338 -0.000000653 28 6 0.000000081 0.000000859 -0.000000651 29 6 -0.000000179 0.000003422 -0.000000201 30 6 -0.000000103 0.000002738 -0.000000331 31 6 -0.000000348 0.000003787 0.000000202 32 1 0.000000612 -0.000001796 -0.000002375 33 1 -0.000000271 -0.000001609 0.000001658 34 1 0.000000051 -0.000003199 0.000000765 35 1 0.000000421 0.000002218 -0.000002598 36 1 0.000000605 0.000001351 -0.000003165 37 1 0.000000893 0.000000745 -0.000004415 38 1 -0.000000500 0.000001424 0.000001899 39 1 -0.000000271 0.000002594 0.000000480 40 1 0.000000383 -0.000002877 -0.000001018 41 1 -0.000000234 0.000002780 0.000000237 42 1 -0.000000371 -0.000004190 0.000003077 43 1 0.000000604 -0.000003414 -0.000001706 44 1 -0.000001329 0.000000427 0.000006186 45 1 0.000000383 -0.000001634 -0.000001350 46 1 -0.000000081 0.000002858 -0.000000539 47 1 0.000000135 0.000000318 -0.000000717 48 1 -0.000000344 0.000004867 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006186 RMS 0.000001818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000047 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= -5.00D-12 DEPred=-9.67D-12 R= 5.17D-01 Trust test= 5.17D-01 RLast= 9.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00083 0.00252 0.00341 0.00386 0.00639 Eigenvalues --- 0.00790 0.00985 0.01247 0.01405 0.01605 Eigenvalues --- 0.01724 0.01870 0.01930 0.02115 0.02121 Eigenvalues --- 0.02180 0.02182 0.02195 0.02223 0.02230 Eigenvalues --- 0.02237 0.02241 0.02256 0.02267 0.02284 Eigenvalues --- 0.02296 0.02316 0.02320 0.02332 0.02461 Eigenvalues --- 0.02502 0.02538 0.03153 0.03464 0.03945 Eigenvalues --- 0.04938 0.05100 0.05206 0.05310 0.05571 Eigenvalues --- 0.05670 0.05745 0.06025 0.06409 0.06657 Eigenvalues --- 0.07678 0.08303 0.08591 0.09359 0.12700 Eigenvalues --- 0.14673 0.15487 0.15588 0.15982 0.15993 Eigenvalues --- 0.16001 0.16001 0.16003 0.16010 0.16016 Eigenvalues --- 0.16031 0.16049 0.16072 0.16511 0.17143 Eigenvalues --- 0.18031 0.19477 0.20533 0.21921 0.22198 Eigenvalues --- 0.22398 0.22846 0.23140 0.23889 0.23996 Eigenvalues --- 0.24245 0.24433 0.24697 0.24971 0.25094 Eigenvalues --- 0.25203 0.25846 0.26152 0.27155 0.27905 Eigenvalues --- 0.28434 0.29515 0.29970 0.30188 0.32010 Eigenvalues --- 0.32498 0.33154 0.33836 0.34685 0.34947 Eigenvalues --- 0.34986 0.35050 0.35274 0.35451 0.35890 Eigenvalues --- 0.35933 0.35953 0.35993 0.36024 0.36069 Eigenvalues --- 0.36155 0.36301 0.36440 0.36512 0.36843 Eigenvalues --- 0.37504 0.41615 0.42073 0.42304 0.42981 Eigenvalues --- 0.43538 0.44882 0.45447 0.46339 0.46781 Eigenvalues --- 0.47020 0.47428 0.47963 0.48160 0.48347 Eigenvalues --- 0.48564 0.49770 0.49834 0.51594 0.52493 Eigenvalues --- 0.53536 0.53838 0.55952 0.57320 0.61633 Eigenvalues --- 0.65505 0.67065 1.28778 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-5.56448612D-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= 8.34938417D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006445 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 -0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 -0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 -0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 -0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 -0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 -0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 -0.00000 0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 -0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 -0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 -0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 0.00000 0.00000 0.00000 0.00000 1.56033 A2 1.86440 -0.00000 0.00000 -0.00000 -0.00000 1.86440 A3 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A4 1.91285 -0.00000 0.00000 0.00000 0.00000 1.91285 A5 2.26836 0.00000 0.00000 -0.00000 -0.00000 2.26836 A6 1.95327 -0.00000 0.00000 -0.00000 -0.00000 1.95327 A7 1.79047 0.00000 0.00000 0.00000 0.00000 1.79047 A8 1.79172 0.00000 0.00000 0.00000 0.00000 1.79172 A9 1.87203 -0.00000 0.00000 0.00000 0.00000 1.87204 A10 1.89699 -0.00000 0.00000 -0.00000 -0.00000 1.89699 A11 1.92939 0.00000 0.00000 -0.00000 -0.00000 1.92939 A12 1.92145 0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91219 0.00000 0.00000 -0.00000 -0.00000 1.91219 A14 1.93088 -0.00000 0.00000 0.00000 0.00000 1.93088 A15 1.93906 -0.00000 0.00000 0.00000 0.00000 1.93906 A16 1.94826 0.00000 0.00000 0.00000 0.00000 1.94826 A17 1.85396 0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92373 0.00000 0.00000 -0.00000 -0.00000 1.92373 A19 1.91261 0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.88394 -0.00000 0.00000 -0.00000 -0.00000 1.88394 A21 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A22 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A23 1.88101 0.00000 0.00000 0.00000 0.00000 1.88101 A24 1.89126 -0.00000 0.00000 -0.00000 -0.00000 1.89125 A25 1.95427 0.00000 0.00000 0.00000 0.00000 1.95427 A26 1.90673 0.00000 0.00000 0.00000 0.00000 1.90673 A27 2.13819 0.00000 0.00000 0.00000 0.00000 2.13819 A28 2.11118 -0.00000 0.00000 -0.00000 -0.00000 2.11118 A29 2.03382 -0.00000 0.00000 -0.00000 -0.00000 2.03382 A30 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A31 1.93000 -0.00000 0.00000 0.00000 0.00000 1.93000 A32 1.92164 -0.00000 0.00000 -0.00000 -0.00000 1.92164 A33 1.90154 0.00000 0.00000 -0.00000 -0.00000 1.90154 A34 1.89801 0.00000 0.00000 0.00000 0.00000 1.89801 A35 1.89487 0.00000 0.00000 0.00000 0.00000 1.89487 A36 1.98688 0.00000 0.00000 0.00000 0.00000 1.98688 A37 2.11701 -0.00000 0.00000 -0.00000 -0.00000 2.11701 A38 2.17928 0.00000 0.00000 -0.00000 -0.00000 2.17928 A39 2.07532 0.00000 0.00000 -0.00000 -0.00000 2.07532 A40 2.04814 -0.00000 0.00000 0.00000 0.00000 2.04815 A41 2.15969 -0.00000 0.00000 -0.00000 -0.00000 2.15969 A42 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A43 2.06007 -0.00000 0.00000 -0.00000 -0.00000 2.06007 A44 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A45 2.00006 0.00000 0.00000 0.00000 0.00000 2.00006 A46 2.07577 0.00000 0.00000 -0.00000 -0.00000 2.07577 A47 2.20735 -0.00000 0.00000 0.00000 0.00000 2.20735 A48 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 A49 2.11342 -0.00000 0.00000 0.00000 0.00000 2.11342 A50 2.12580 -0.00000 0.00000 -0.00000 -0.00000 2.12580 A51 2.06677 -0.00000 0.00000 -0.00000 -0.00000 2.06677 A52 2.12228 0.00000 0.00000 -0.00000 -0.00000 2.12228 A53 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A54 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A55 2.14138 0.00000 0.00000 -0.00000 -0.00000 2.14138 A56 2.21589 0.00000 0.00000 0.00000 0.00000 2.21589 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10740 0.00000 0.00000 0.00000 0.00000 2.10740 A59 2.25156 -0.00000 0.00000 -0.00000 -0.00000 2.25156 A60 2.06724 -0.00000 0.00000 -0.00000 -0.00000 2.06724 A61 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A62 2.13285 -0.00000 0.00000 -0.00000 -0.00000 2.13285 A63 2.12396 -0.00000 0.00000 0.00000 0.00000 2.12396 A64 2.08457 0.00000 0.00000 -0.00000 -0.00000 2.08456 A65 2.07465 0.00000 0.00000 0.00000 0.00000 2.07466 A66 2.00363 -0.00000 0.00000 -0.00000 -0.00000 2.00363 A67 2.12317 -0.00000 0.00000 -0.00000 -0.00000 2.12317 A68 2.15637 0.00000 0.00000 0.00000 0.00000 2.15637 A69 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10857 A70 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A71 2.07486 0.00000 0.00000 0.00000 0.00000 2.07486 A72 2.10908 -0.00000 0.00000 -0.00000 -0.00000 2.10908 A73 2.07370 0.00000 0.00000 -0.00000 -0.00000 2.07370 A74 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A75 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A76 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A77 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-0.00116 D121 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 0.00000 -0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000396 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-2.981853D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563794 2.599349 2 9 0 -3.557637 -0.956603 1.729438 3 9 0 -6.923137 -0.957269 -1.513384 4 8 0 -0.782903 0.324073 -1.209772 5 7 0 -2.191430 1.985876 0.816329 6 7 0 1.565463 -1.040966 0.233170 7 7 0 -1.983715 2.729465 -0.291380 8 7 0 -3.807482 3.454279 0.812047 9 7 0 8.668221 0.759196 -1.745495 10 6 0 -1.504156 -0.181160 -0.113055 11 6 0 -0.862874 -1.542503 0.272657 12 6 0 -1.381588 0.814053 1.060312 13 6 0 -2.968662 -0.393866 -0.487142 14 6 0 -0.774675 -2.470224 -0.935762 15 6 0 0.493705 -1.360435 0.886710 16 6 0 -3.929639 -0.773772 0.442638 17 6 0 -3.407238 -0.212319 -1.795935 18 6 0 2.658684 -0.932251 1.061399 19 6 0 -5.260513 -0.969842 0.133263 20 6 0 -4.733917 -0.398510 -2.159664 21 6 0 -3.287246 2.421200 1.450453 22 6 0 2.399400 -1.179331 2.382290 23 6 0 -5.637030 -0.774492 -1.183361 24 6 0 3.956216 -0.572929 0.480107 25 6 0 -2.977902 3.597056 -0.246097 26 6 0 5.120889 -0.526531 1.254030 27 6 0 4.038266 -0.268029 -0.882532 28 6 0 6.333159 -0.183593 0.688086 29 6 0 5.245819 0.075523 -1.460227 30 6 0 6.401968 0.119898 -0.675894 31 6 0 7.652152 0.472750 -1.265712 32 1 0 -1.515932 -1.984390 1.025798 33 1 0 -0.339394 1.116151 1.146239 34 1 0 -1.705970 0.376734 1.999340 35 1 0 -0.102081 -2.047206 -1.677543 36 1 0 -1.756513 -2.606824 -1.385834 37 1 0 -0.393729 -3.443817 -0.632919 38 1 0 -1.027705 1.259986 -1.300226 39 1 0 -2.679614 0.076277 -2.539476 40 1 0 -5.971672 -1.260247 0.890836 41 1 0 -5.066807 -0.256802 -3.176829 42 1 0 -3.654520 1.967377 2.355620 43 1 0 3.074138 -1.158237 3.220545 44 1 0 -3.100036 4.356489 -1.000033 45 1 0 5.085389 -0.764403 2.307539 46 1 0 3.139021 -0.303918 -1.478822 47 1 0 7.227477 -0.151400 1.293085 48 1 0 5.300218 0.310095 -2.513405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433557 0.000000 3 F 8.724414 4.673594 0.000000 4 O 4.518234 4.240075 6.279847 0.000000 5 N 4.941096 3.370232 6.039761 2.975000 0.000000 6 N 2.557699 5.337798 8.666820 3.075750 4.859639 7 N 5.851999 4.488656 6.283566 2.841004 1.350219 8 N 7.008564 4.512195 5.880195 4.799377 2.183541 9 N 9.328326 12.825394 15.687274 9.476291 11.224959 10 C 3.786435 2.865811 5.650541 1.406505 2.456043 11 C 2.829498 3.118852 6.345015 2.384974 3.809212 12 C 3.543194 2.884118 6.361623 2.398289 1.445177 13 C 4.970136 2.361523 4.124132 2.411467 2.822463 14 C 3.954050 4.139954 6.358164 2.807712 4.993380 15 C 1.743189 4.157721 7.805930 2.977001 4.291002 16 C 5.210344 1.351913 3.580603 3.719902 3.282784 17 C 6.197077 3.606222 3.605042 2.741977 3.624110 18 C 2.533413 6.252161 9.921765 4.310579 5.665609 19 C 6.521205 2.334039 2.340068 4.850459 4.315335 20 C 7.351731 4.101246 2.350015 4.127340 4.583238 21 C 5.785871 3.400073 5.780838 4.212656 1.338818 22 C 1.710243 5.996842 10.106200 5.028936 5.791933 23 C 7.462530 3.583495 1.340296 4.976956 4.846705 24 C 3.971303 7.626665 11.067160 5.110730 6.667389 25 C 6.971857 4.997463 6.157335 4.056983 2.084033 26 C 4.692077 8.702171 12.365382 6.453574 7.744274 27 C 4.963275 8.061902 11.001153 4.868403 6.839249 28 C 6.063137 9.975460 13.460105 7.382272 8.797253 29 C 6.277399 9.420195 12.212820 6.039040 8.009047 30 C 6.748278 10.302340 13.394778 7.207572 8.919366 31 C 8.171020 11.690738 14.647367 8.436552 10.174505 32 H 2.788262 2.391655 6.061376 3.296075 4.032763 33 H 3.236381 3.872146 7.397184 2.524852 2.072510 34 H 3.184862 2.297674 6.429434 3.339645 2.055364 35 H 4.387100 4.973711 6.909538 2.511034 5.181749 36 H 4.820561 3.958813 5.425063 3.093392 5.111904 37 H 3.909424 4.666613 7.042109 3.831607 5.900306 38 H 5.131320 4.526885 6.302204 0.971618 2.522098 39 H 6.390611 4.478994 4.486488 2.329597 3.891827 40 H 6.939267 2.573523 2.603335 5.817727 4.983281 41 H 8.299054 5.180616 2.589144 4.749585 5.407653 42 H 5.648281 2.991846 5.848640 4.864016 2.123768 43 H 2.442404 6.800330 11.063271 6.058194 6.587253 44 H 7.925022 5.990689 6.566251 4.655478 3.121626 45 H 4.420937 8.664470 12.603227 6.927707 7.920848 46 H 4.892843 7.454137 10.083406 3.980987 6.238957 47 H 6.759890 10.823929 14.448722 8.405746 9.670112 48 H 7.098052 9.902921 12.329504 6.221256 8.367805 6 7 8 9 10 6 N 0.000000 7 N 5.204610 0.000000 8 N 7.029286 2.251451 0.000000 9 N 7.589788 10.929783 13.017206 0.000000 10 C 3.206509 2.955253 4.401993 10.345356 0.000000 11 C 2.479903 4.452430 5.824903 10.010621 1.553470 12 C 3.579158 2.420420 3.594076 10.434282 1.543458 13 C 4.636365 3.280799 4.147256 11.761380 1.526422 14 C 2.980844 5.377153 6.881315 10.012648 2.539450 15 C 1.295314 4.924712 6.456567 8.845567 2.526196 16 C 5.505580 4.074074 4.245916 12.878043 2.557919 17 C 5.434306 3.597805 4.517268 12.114583 2.540626 18 C 1.375832 6.065480 7.817616 6.845012 4.390070 19 C 6.827078 4.960101 4.705836 14.160825 3.846155 20 C 6.769091 4.564902 4.953114 13.458423 3.829779 21 C 6.084172 2.197318 1.321159 12.486374 3.520830 22 C 2.309396 6.452821 7.903252 7.752071 4.739287 23 C 7.345302 5.140045 5.021096 14.398208 4.310249 24 C 2.448620 6.839866 8.752348 5.378741 5.506450 25 C 6.510232 1.320293 1.352130 12.080308 4.057653 26 C 3.734682 7.966504 9.785601 4.820146 6.773435 27 C 2.820812 6.752679 8.847764 4.820413 5.596256 28 C 4.865487 8.866547 10.774139 3.501954 7.878156 29 C 4.202281 7.789465 9.926806 3.501660 6.887882 30 C 5.056262 8.790754 10.842736 2.586243 7.931848 31 C 6.448703 9.944447 12.022055 1.159586 9.251713 32 H 3.318630 4.916727 5.905591 10.905242 2.132782 33 H 3.019161 2.715386 4.195969 9.467137 2.150700 34 H 3.978882 3.295434 3.911176 11.036028 2.194126 35 H 2.728377 5.317761 7.084800 9.208621 2.809904 36 H 4.013552 5.452104 6.765658 10.960590 2.750908 37 H 3.219042 6.383895 7.831051 10.050974 3.485432 38 H 3.790805 2.022645 4.123564 9.719056 1.926988 39 H 5.191962 3.546494 4.890367 11.396058 2.708411 40 H 7.568950 5.763614 5.188129 15.011824 4.704352 41 H 7.498668 5.171950 5.591883 13.846732 4.699460 42 H 6.387734 3.221642 2.148695 13.043343 3.915946 43 H 3.348770 7.282150 8.627447 7.722167 5.747029 44 H 7.240179 2.096561 2.144317 12.328346 4.891199 45 H 4.095043 8.302634 9.955748 5.620065 7.044257 46 H 2.439312 6.070738 8.223505 5.636788 4.841434 47 H 5.828650 9.780387 11.619064 3.483949 8.844181 48 H 4.828814 7.990396 10.192876 3.483507 7.232048 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053867 0.000000 15 C 1.500173 2.876676 3.848339 2.482303 0.000000 16 C 3.166210 3.065171 1.390071 3.838194 4.484122 17 C 3.538679 3.648951 1.392209 3.573293 4.871562 18 C 3.660040 4.401520 5.861302 4.259339 2.213818 19 C 4.436959 4.368954 2.443201 4.849403 5.816466 20 C 4.712736 4.803818 2.431764 4.633091 6.126478 21 C 4.793300 2.523224 3.432254 5.994420 5.377189 22 C 3.901907 4.474046 6.137319 4.769762 2.429245 23 C 5.049989 5.066194 2.783843 5.155512 6.497264 24 C 4.920035 5.545495 6.994396 5.290156 3.574139 25 C 5.581892 3.464106 3.998206 6.491667 6.157275 26 C 6.148229 6.642056 8.275875 6.582614 4.716052 27 C 5.194220 5.858359 7.019203 5.293100 4.109438 28 C 7.334993 7.787887 9.378126 7.641131 5.960170 29 C 6.552635 7.128890 8.285223 6.557610 5.491145 30 C 7.512740 8.004999 9.386601 7.634165 6.288138 31 C 8.884453 9.334632 10.684517 8.932043 7.696548 32 H 1.090399 2.801878 2.632333 2.152491 2.108864 33 H 2.847037 1.088493 3.444000 4.169687 2.625812 34 H 2.715827 1.085470 2.893236 4.193723 3.015671 35 H 2.153325 4.161705 3.516799 1.086999 2.720663 36 H 2.163783 4.222156 2.678458 1.088682 3.432408 37 H 2.157582 4.687468 3.994212 1.088447 2.727140 38 H 3.217930 2.428215 2.676499 3.756505 3.736842 39 H 3.718747 3.897134 2.125242 3.561651 4.885984 40 H 5.153797 5.039872 3.415774 5.639972 6.466155 41 H 5.587936 5.716724 3.414003 5.323910 6.974931 42 H 4.944823 2.859055 3.758612 6.230490 5.517227 43 H 4.933333 5.330106 7.130683 5.814599 3.485154 44 H 6.436050 4.443752 4.779769 7.212174 7.011276 45 H 6.334668 6.772658 8.533187 6.911526 4.843301 46 H 4.540588 5.304053 6.188321 4.506087 3.702656 47 H 8.272257 8.666158 10.353224 8.624335 6.853509 48 H 7.012701 7.594206 8.542581 6.864654 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619213 6.743743 0.000000 19 C 1.380356 2.780337 7.973490 0.000000 20 C 2.749484 1.388180 8.081502 2.420999 0.000000 21 C 3.411189 4.181969 6.837476 4.138592 4.803808 22 C 6.632003 7.218707 1.368586 7.986006 8.492541 23 C 2.357765 2.379759 8.595505 1.383266 1.382079 24 C 7.888501 7.715625 1.466493 9.231790 9.083900 25 C 4.525959 4.134933 7.348148 5.119647 4.765488 26 C 9.090189 9.062559 2.502832 10.451132 10.430096 27 C 8.093168 7.501530 2.474532 9.380388 8.865624 28 C 10.282684 10.052190 3.768504 11.633540 11.429613 29 C 9.409104 8.664350 3.750663 10.677782 10.015441 30 C 10.430334 9.878532 4.258800 11.741198 11.246255 31 C 11.773282 11.093268 5.685438 13.068096 12.448814 32 H 2.762544 3.831377 4.305309 3.980931 4.797667 33 H 4.117855 4.453414 3.632027 5.440120 5.703949 34 H 2.948168 4.200645 4.652244 4.234417 5.202575 35 H 4.557082 3.782181 4.045584 5.572177 4.940096 36 H 3.380217 2.937130 5.318562 4.155164 3.786873 37 H 4.559454 4.569072 4.300686 5.513001 5.517434 38 H 3.949047 2.841758 4.896186 4.994366 4.150332 39 H 3.343374 1.079620 6.517733 3.859914 2.142392 40 H 2.146494 3.859172 8.638271 1.078888 3.402966 41 H 3.828962 2.159402 8.837535 3.391557 1.079593 42 H 3.353966 4.695490 7.066781 4.018126 5.210595 43 H 7.544367 8.250337 2.210335 8.890063 9.512600 44 H 5.393433 4.647779 8.085984 5.858483 5.159877 45 H 9.205904 9.448175 2.733118 10.573901 10.793913 46 H 7.340213 6.554576 2.660497 8.578721 7.902889 47 H 11.206777 11.074427 4.640827 12.568411 12.452209 48 H 9.752088 8.752570 4.615230 10.962306 10.065343 21 22 23 24 25 21 C 0.000000 22 C 6.794857 0.000000 23 C 4.761398 8.801248 0.000000 24 C 7.897729 2.531738 9.738487 0.000000 25 C 2.087251 7.657524 5.201909 8.123924 0.000000 26 C 8.912038 3.017552 11.033366 1.399133 9.211122 27 C 8.144808 3.765025 9.693212 1.398743 8.035580 28 C 9.995916 4.397304 12.130000 2.417581 10.092664 29 C 9.315978 4.943854 10.919505 2.418359 9.028007 30 C 10.183231 5.202022 12.082836 2.792499 10.012858 31 C 11.438725 6.605202 13.347837 4.219155 11.126498 32 H 4.767295 4.221140 4.829874 5.677536 5.908266 33 H 3.238137 3.781277 6.088228 4.663581 3.880105 34 H 2.642262 4.407046 5.187306 5.938879 4.126775 35 H 6.316351 4.846943 5.700849 4.826875 6.494388 36 H 5.972328 5.788618 4.296144 6.344583 6.424868 37 H 6.863767 4.692649 5.909356 5.329432 7.510092 38 H 3.744353 5.590728 5.039706 5.600770 3.221235 39 H 4.667699 7.183085 3.362910 7.319398 4.212416 40 H 4.590465 8.503284 2.156440 9.960124 5.817961 41 H 5.634739 9.354097 2.137071 9.741051 5.273039 42 H 1.077113 6.822935 4.896179 8.239782 3.143660 43 H 7.510845 1.076284 9.768628 2.937796 8.441422 44 H 3.128142 8.504659 5.726859 8.733881 1.077067 45 H 8.999093 2.718876 11.276380 2.156665 9.516305 46 H 7.569929 4.027601 8.793623 2.139527 7.358938 47 H 10.826007 5.055031 13.115509 3.397024 10.980427 48 H 9.690896 5.882258 11.071077 3.398115 9.190869 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798885 6.118557 8.060097 7.492986 8.367612 33 H 5.703044 5.019539 6.813384 6.250694 7.053981 34 H 6.926570 6.458882 8.164616 7.770888 8.541750 35 H 6.179481 4.576023 7.105038 5.757885 6.928369 36 H 7.654747 6.269189 8.695745 7.498878 8.631329 37 H 6.517833 5.458069 7.591122 6.698858 7.673553 38 H 6.893553 5.307858 7.760131 6.386365 7.542521 39 H 8.694935 6.927764 9.576782 7.998579 9.270920 40 H 11.122732 10.214117 12.353508 11.538799 12.548562 41 H 11.112804 9.389690 12.037532 10.459801 11.744334 42 H 9.189172 8.640696 10.351864 9.866906 10.664717 43 H 2.907821 4.307813 4.240814 5.305468 5.281128 44 H 9.823863 8.506194 10.604116 9.391046 10.408739 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079579 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372353 3.318449 0.000000 34 H 9.911823 2.561016 1.772582 0.000000 35 H 8.163817 3.051389 4.246986 4.686941 0.000000 36 H 9.900565 2.502253 4.720187 4.512602 1.770709 37 H 8.970849 2.478026 4.895066 4.821553 1.768282 38 H 8.715553 4.021782 2.545516 3.482430 3.454948 39 H 10.417536 4.279214 4.488035 4.651785 3.449026 40 H 13.901891 4.516217 6.118420 4.701564 6.455074 41 H 12.882413 5.766745 6.551516 6.203977 5.486521 42 H 11.966152 4.685983 3.630048 2.540458 6.708435 43 H 6.613988 5.154434 4.596497 5.166905 5.905074 44 H 11.435190 6.842523 4.767328 5.174757 7.103102 45 H 4.570224 6.834374 5.857762 6.893456 6.666056 46 H 4.584428 5.546684 4.583330 6.002902 3.685551 47 H 2.667837 8.937478 7.673708 8.976870 8.132720 48 H 2.667356 8.015643 6.771111 8.334026 5.953182 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935824 4.793014 0.000000 39 H 3.063011 4.609912 2.380275 0.000000 40 H 4.976350 6.180878 5.966166 4.938723 0.000000 41 H 4.437152 6.202113 4.704958 2.493162 4.286208 42 H 6.206788 6.988930 4.556947 5.337477 4.234659 43 H 6.830250 5.665612 6.565842 8.234532 9.341554 44 H 7.102227 8.264602 3.738048 4.568025 6.585545 45 H 7.990440 6.770989 7.381331 9.192147 11.158472 46 H 5.410940 4.801546 4.454133 5.926723 9.462271 47 H 9.691119 8.522458 8.767286 10.625009 13.251750 48 H 7.718633 7.074540 6.512811 7.983299 11.878988 41 42 43 44 45 41 H 0.000000 42 H 6.127766 0.000000 43 H 10.392977 7.469431 0.000000 44 H 5.467091 4.156406 9.292250 0.000000 45 H 11.550024 9.157016 2.243616 10.206114 0.000000 46 H 8.379802 8.124895 4.776831 7.802210 4.282163 47 H 13.082075 11.137148 4.688182 11.499435 2.448149 48 H 10.403688 10.326729 6.323734 9.446051 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901097 0.0620184 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3316660923 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2918506125 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.chk" B after Tr= -0.000000 0.000004 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1643. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 3306 2786. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3195. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 808 239. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000639 -0.000003256 -0.000002012 2 9 0.000000416 -0.000003330 -0.000000816 3 9 0.000000153 0.000000058 -0.000000511 4 8 -0.000000179 0.000001292 0.000000599 5 7 -0.000000570 -0.000001693 0.000002972 6 7 0.000000265 0.000000127 -0.000001352 7 7 -0.000000767 -0.000000135 0.000003903 8 7 -0.000000973 -0.000002255 0.000005131 9 7 -0.000000420 0.000004780 0.000000390 10 6 0.000000070 -0.000000234 0.000000036 11 6 0.000000422 -0.000000605 -0.000001836 12 6 -0.000000123 -0.000001828 0.000001372 13 6 0.000000033 -0.000000211 -0.000000178 14 6 0.000000592 0.000001007 -0.000003158 15 6 0.000000426 -0.000000976 -0.000001738 16 6 0.000000171 -0.000001733 -0.000000533 17 6 -0.000000131 0.000001435 0.000000135 18 6 0.000000315 -0.000000695 -0.000001337 19 6 0.000000293 -0.000001673 -0.000000688 20 6 -0.000000115 0.000001515 0.000000034 21 6 -0.000000623 -0.000002811 0.000003609 22 6 0.000000503 -0.000002469 -0.000001624 23 6 0.000000039 -0.000000042 -0.000000428 24 6 0.000000208 0.000000461 -0.000000956 25 6 -0.000001037 -0.000000574 0.000005252 26 6 0.000000257 -0.000000200 -0.000001024 27 6 -0.000000024 0.000002309 -0.000000692 28 6 0.000000047 0.000000862 -0.000000555 29 6 -0.000000234 0.000003407 -0.000000222 30 6 -0.000000131 0.000002750 -0.000000343 31 6 -0.000000223 0.000003813 0.000000049 32 1 0.000000637 -0.000001812 -0.000002375 33 1 -0.000000216 -0.000001641 0.000001688 34 1 0.000000015 -0.000003133 0.000000725 35 1 0.000000390 0.000002183 -0.000002572 36 1 0.000000602 0.000001340 -0.000003178 37 1 0.000000885 0.000000725 -0.000004421 38 1 -0.000000560 0.000001448 0.000001921 39 1 -0.000000260 0.000002635 0.000000484 40 1 0.000000410 -0.000002891 -0.000001020 41 1 -0.000000245 0.000002795 0.000000223 42 1 -0.000000378 -0.000004145 0.000003057 43 1 0.000000586 -0.000003415 -0.000001679 44 1 -0.000001346 0.000000445 0.000006200 45 1 0.000000412 -0.000001634 -0.000001336 46 1 -0.000000039 0.000002843 -0.000000541 47 1 0.000000138 0.000000330 -0.000000698 48 1 -0.000000333 0.000004829 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006200 RMS 0.000001817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000038 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= -1.36D-11 DEPred=-2.98D-11 R= 4.58D-01 Trust test= 4.58D-01 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00084 0.00209 0.00295 0.00398 0.00642 Eigenvalues --- 0.00796 0.00991 0.01290 0.01404 0.01605 Eigenvalues --- 0.01732 0.01869 0.01926 0.02114 0.02121 Eigenvalues --- 0.02180 0.02185 0.02194 0.02223 0.02231 Eigenvalues --- 0.02236 0.02243 0.02256 0.02267 0.02284 Eigenvalues --- 0.02297 0.02316 0.02320 0.02332 0.02472 Eigenvalues --- 0.02495 0.02539 0.03140 0.03461 0.03974 Eigenvalues --- 0.04939 0.05099 0.05208 0.05335 0.05573 Eigenvalues --- 0.05671 0.05747 0.06023 0.06433 0.06697 Eigenvalues --- 0.07696 0.08274 0.08585 0.09364 0.12700 Eigenvalues --- 0.14811 0.15491 0.15592 0.15983 0.15995 Eigenvalues --- 0.16001 0.16001 0.16003 0.16010 0.16017 Eigenvalues --- 0.16031 0.16048 0.16075 0.16541 0.17158 Eigenvalues --- 0.18096 0.19518 0.20708 0.21907 0.22237 Eigenvalues --- 0.22520 0.22850 0.23177 0.23948 0.24018 Eigenvalues --- 0.24292 0.24423 0.24694 0.24973 0.25095 Eigenvalues --- 0.25207 0.25846 0.26171 0.27259 0.27991 Eigenvalues --- 0.28507 0.29518 0.30035 0.30326 0.32111 Eigenvalues --- 0.32527 0.33180 0.33854 0.34690 0.34947 Eigenvalues --- 0.34987 0.35057 0.35283 0.35463 0.35905 Eigenvalues --- 0.35934 0.35955 0.35997 0.36025 0.36071 Eigenvalues --- 0.36156 0.36315 0.36440 0.36520 0.36867 Eigenvalues --- 0.37503 0.41635 0.42060 0.42302 0.42980 Eigenvalues --- 0.43543 0.44986 0.45505 0.46360 0.46876 Eigenvalues --- 0.47045 0.47429 0.47991 0.48169 0.48347 Eigenvalues --- 0.48581 0.49799 0.49893 0.51652 0.52542 Eigenvalues --- 0.53533 0.53842 0.55995 0.57335 0.61850 Eigenvalues --- 0.65511 0.67089 1.28800 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-3.16974456D-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: 0.53178 0.46822 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002856 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 -0.00000 0.00000 3.29415 R2 3.23189 0.00000 -0.00000 0.00000 -0.00000 3.23189 R3 2.55474 0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 -0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 0.00000 0.00000 -0.00000 0.00000 2.73099 R9 2.53000 0.00000 0.00000 -0.00000 0.00000 2.53000 R10 2.44779 -0.00000 -0.00000 0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 0.00000 2.59995 R12 2.49499 -0.00000 -0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 -0.00000 0.00000 -0.00000 2.49663 R14 2.55516 0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 -0.00000 -0.00000 0.00000 0.00000 2.19130 R16 2.93563 -0.00000 0.00000 -0.00000 0.00000 2.93563 R17 2.91671 0.00000 -0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 -0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83492 -0.00000 -0.00000 0.00000 0.00000 2.83492 R21 2.06056 -0.00000 -0.00000 0.00000 -0.00000 2.06056 R22 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 -0.00000 -0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 -0.00000 -0.00000 0.00000 -0.00000 2.05413 R27 2.05731 -0.00000 -0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 0.00000 -0.00000 0.00000 0.00000 2.62328 R31 2.04019 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.631747D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747127 -1.563778 2.599345 2 9 0 -3.557638 -0.956621 1.729431 3 9 0 -6.923134 -0.957272 -1.513395 4 8 0 -0.782905 0.324089 -1.209766 5 7 0 -2.191443 1.985873 0.816344 6 7 0 1.565466 -1.040963 0.233165 7 7 0 -1.983729 2.729470 -0.291361 8 7 0 -3.807498 3.454273 0.812072 9 7 0 8.668236 0.759159 -1.745500 10 6 0 -1.504158 -0.181154 -0.113053 11 6 0 -0.862872 -1.542497 0.272651 12 6 0 -1.381597 0.814052 1.060321 13 6 0 -2.968663 -0.393863 -0.487144 14 6 0 -0.774670 -2.470211 -0.935774 15 6 0 0.493708 -1.360427 0.886705 16 6 0 -3.929640 -0.773781 0.442632 17 6 0 -3.407239 -0.212306 -1.795935 18 6 0 2.658686 -0.932244 1.061395 19 6 0 -5.260513 -0.969853 0.133254 20 6 0 -4.733916 -0.398499 -2.159668 21 6 0 -3.287259 2.421191 1.450472 22 6 0 2.399400 -1.179317 2.382286 23 6 0 -5.637028 -0.774493 -1.183369 24 6 0 3.956221 -0.572928 0.480103 25 6 0 -2.977919 3.597058 -0.246072 26 6 0 5.120885 -0.526487 1.254037 27 6 0 4.038282 -0.268080 -0.882547 28 6 0 6.333157 -0.183559 0.688093 29 6 0 5.245838 0.075462 -1.460242 30 6 0 6.401978 0.119880 -0.675898 31 6 0 7.652165 0.472721 -1.265717 32 1 0 -1.515928 -1.984390 1.025790 33 1 0 -0.339404 1.116154 1.146254 34 1 0 -1.705980 0.376725 1.999345 35 1 0 -0.102077 -2.047185 -1.677552 36 1 0 -1.756506 -2.606812 -1.385845 37 1 0 -0.393720 -3.443804 -0.632937 38 1 0 -1.027712 1.260001 -1.300215 39 1 0 -2.679614 0.076300 -2.539473 40 1 0 -5.971671 -1.260268 0.890823 41 1 0 -5.066806 -0.256783 -3.176832 42 1 0 -3.654532 1.967362 2.355636 43 1 0 3.074137 -1.158221 3.220542 44 1 0 -3.100056 4.356495 -1.000003 45 1 0 5.085376 -0.764315 2.307556 46 1 0 3.139045 -0.304002 -1.478845 47 1 0 7.227468 -0.151332 1.293101 48 1 0 5.300246 0.309993 -2.513429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433554 0.000000 3 F 8.724413 4.673594 0.000000 4 O 4.518226 4.240076 6.279848 0.000000 5 N 4.941084 3.370236 6.039759 2.975000 0.000000 6 N 2.557699 5.337802 8.666823 3.075754 4.859650 7 N 5.851986 4.488659 6.283562 2.841004 1.350219 8 N 7.008551 4.512202 5.880197 4.799379 2.183541 9 N 9.328327 12.825407 15.687283 9.476306 11.224994 10 C 3.786428 2.865812 5.650541 1.406505 2.456043 11 C 2.829497 3.118850 6.345016 2.384973 3.809212 12 C 3.543182 2.884120 6.361622 2.398289 1.445177 13 C 4.970132 2.361524 4.124132 2.411467 2.822463 14 C 3.954055 4.139950 6.358164 2.807713 4.993380 15 C 1.743189 4.157722 7.805931 2.976999 4.291003 16 C 5.210341 1.351913 3.580603 3.719902 3.282786 17 C 6.197074 3.606222 3.605042 2.741977 3.624108 18 C 2.533413 6.252164 9.921767 4.310579 5.665616 19 C 6.521203 2.334039 2.340068 4.850459 4.315335 20 C 7.351729 4.101246 2.350015 4.127340 4.583236 21 C 5.785859 3.400080 5.780840 4.212658 1.338818 22 C 1.710243 5.996843 10.106200 5.028930 5.791929 23 C 7.462529 3.583495 1.340296 4.976956 4.846704 24 C 3.971303 7.626672 11.067164 5.110735 6.667405 25 C 6.971843 4.997468 6.157333 4.056984 2.084033 26 C 4.692076 8.702171 12.365381 6.453568 7.744266 27 C 4.963276 8.061919 11.001164 4.868428 6.839299 28 C 6.063136 9.975463 13.460106 7.382271 8.797255 29 C 6.277400 9.420213 12.212832 6.039065 8.009099 30 C 6.748278 10.302350 13.394785 7.207584 8.919394 31 C 8.171021 11.690750 14.647375 8.436566 10.174538 32 H 2.788263 2.391653 6.061379 3.296074 4.032763 33 H 3.236365 3.872147 7.397184 2.524854 2.072510 34 H 3.184853 2.297674 6.429432 3.339645 2.055364 35 H 4.387104 4.973708 6.909535 2.511034 5.181750 36 H 4.820565 3.958807 5.425061 3.093393 5.111904 37 H 3.909434 4.666609 7.042109 3.831607 5.900306 38 H 5.131311 4.526886 6.302202 0.971618 2.522099 39 H 6.390607 4.478994 4.486488 2.329597 3.891823 40 H 6.939267 2.573523 2.603334 5.817727 4.983283 41 H 8.299053 5.180616 2.589144 4.749586 5.407650 42 H 5.648269 2.991855 5.848644 4.864018 2.123768 43 H 2.442404 6.800331 11.063271 6.058188 6.587247 44 H 7.925008 5.990693 6.566249 4.655479 3.121625 45 H 4.420937 8.664462 12.603222 6.927691 7.920816 46 H 4.892846 7.454161 10.083422 3.981029 6.239032 47 H 6.759889 10.823927 14.448720 8.405739 9.670099 48 H 7.098054 9.902944 12.329520 6.221292 8.367877 6 7 8 9 10 6 N 0.000000 7 N 5.204621 0.000000 8 N 7.029297 2.251451 0.000000 9 N 7.589789 10.929823 13.017248 0.000000 10 C 3.206514 2.955252 4.401995 10.345370 0.000000 11 C 2.479903 4.452430 5.824904 10.010623 1.553470 12 C 3.579169 2.420420 3.594076 10.434309 1.543458 13 C 4.636368 3.280798 4.147259 11.761392 1.526422 14 C 2.980840 5.377153 6.881317 10.012640 2.539450 15 C 1.295314 4.924712 6.456568 8.845567 2.526196 16 C 5.505584 4.074074 4.245921 12.878055 2.557920 17 C 5.434309 3.597801 4.517268 12.114594 2.540626 18 C 1.375832 6.065486 7.817623 6.845012 4.390072 19 C 6.827081 4.960100 4.705840 14.160835 3.846155 20 C 6.769094 4.564897 4.953114 13.458432 3.829779 21 C 6.084183 2.197318 1.321159 12.486411 3.520832 22 C 2.309396 6.452815 7.903247 7.752071 4.739284 23 C 7.345305 5.140042 5.021098 14.398218 4.310249 24 C 2.448620 6.839883 8.752364 5.378741 5.506456 25 C 6.510243 1.320293 1.352130 12.080352 4.057654 26 C 3.734684 7.966495 9.785591 4.820146 6.773432 27 C 2.820812 6.752735 8.847819 4.820413 5.596278 28 C 4.865489 8.866548 10.774139 3.501954 7.878157 29 C 4.202281 7.789524 9.926866 3.501660 6.887904 30 C 5.056263 8.790786 10.842768 2.586243 7.931860 31 C 6.448704 9.944483 12.022094 1.159586 9.251727 32 H 3.318629 4.916726 5.905592 10.905242 2.132782 33 H 3.019174 2.715388 4.195969 9.467168 2.150700 34 H 3.978893 3.295434 3.911176 11.036053 2.194125 35 H 2.728374 5.317761 7.084801 9.208615 2.809904 36 H 4.013550 5.452103 6.765659 10.960583 2.750908 37 H 3.219035 6.383895 7.831053 10.050957 3.485432 38 H 3.790812 2.022645 4.123566 9.719081 1.926988 39 H 5.191965 3.546487 4.890365 11.396069 2.708411 40 H 7.568953 5.763614 5.188135 15.011835 4.704352 41 H 7.498670 5.171944 5.591882 13.846741 4.699460 42 H 6.387745 3.221642 2.148695 13.043377 3.915948 43 H 3.348770 7.282143 8.627440 7.722167 5.747025 44 H 7.240190 2.096561 2.144317 12.328394 4.891199 45 H 4.095045 8.302599 9.955710 5.620065 7.044244 46 H 2.439311 6.070823 8.223587 5.636787 4.841468 47 H 5.828651 9.780373 11.619047 3.483949 8.844176 48 H 4.828813 7.990479 10.192961 3.483507 7.232078 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053866 0.000000 15 C 1.500173 2.876677 3.848339 2.482303 0.000000 16 C 3.166210 3.065171 1.390071 3.838191 4.484123 17 C 3.538681 3.648950 1.392209 3.573294 4.871563 18 C 3.660040 4.401527 5.861304 4.259338 2.213818 19 C 4.436958 4.368954 2.443201 4.849400 5.816467 20 C 4.712737 4.803816 2.431764 4.633092 6.126479 21 C 4.793302 2.523224 3.432257 5.994421 5.377191 22 C 3.901907 4.474042 6.137318 4.769764 2.429245 23 C 5.049990 5.066194 2.783843 5.155511 6.497265 24 C 4.920036 5.545509 6.994401 5.290152 3.574140 25 C 5.581893 3.464106 3.998206 6.491668 6.157275 26 C 6.148230 6.642051 8.275873 6.582621 4.716053 27 C 5.194221 5.858399 7.019220 5.293082 4.109439 28 C 7.334994 7.787889 9.378127 7.641134 5.960171 29 C 6.552636 7.128931 8.285241 6.557593 5.491146 30 C 7.512741 8.005022 9.386611 7.634159 6.288139 31 C 8.884454 9.334657 10.684528 8.932036 7.696549 32 H 1.090399 2.801877 2.632334 2.152491 2.108864 33 H 2.847038 1.088493 3.444001 4.169689 2.625813 34 H 2.715828 1.085470 2.893234 4.193722 3.015674 35 H 2.153325 4.161707 3.516797 1.086999 2.720664 36 H 2.163783 4.222156 2.678456 1.088682 3.432408 37 H 2.157582 4.687469 3.994212 1.088447 2.727141 38 H 3.217930 2.428216 2.676498 3.756505 3.736841 39 H 3.718749 3.897132 2.125242 3.561654 4.885985 40 H 5.153797 5.039873 3.415774 5.639968 6.466156 41 H 5.587938 5.716723 3.414003 5.323912 6.974932 42 H 4.944826 2.859055 3.758616 6.230493 5.517230 43 H 4.933332 5.330102 7.130681 5.814602 3.485154 44 H 6.436051 4.443752 4.779769 7.212174 7.011277 45 H 6.334671 6.772634 8.533178 6.911541 4.843303 46 H 4.540588 5.304113 6.188347 4.506057 3.702657 47 H 8.272258 8.666150 10.353221 8.624343 6.853510 48 H 7.012701 7.594261 8.542605 6.864629 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619216 6.743745 0.000000 19 C 1.380356 2.780337 7.973492 0.000000 20 C 2.749484 1.388180 8.081504 2.420999 0.000000 21 C 3.411194 4.181969 6.837483 4.138596 4.803809 22 C 6.632003 7.218705 1.368586 7.986006 8.492540 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888507 7.715629 1.466494 9.231794 9.083903 25 C 4.525961 4.134930 7.348154 5.119648 4.765485 26 C 9.090188 9.062556 2.502832 10.451131 10.430094 27 C 8.093183 7.501545 2.474532 9.380401 8.865637 28 C 10.282685 10.052191 3.768504 11.633542 11.429613 29 C 9.409120 8.664366 3.750664 10.677796 10.015455 30 C 10.430343 9.878540 4.258801 11.741207 11.246263 31 C 11.773293 11.093278 5.685438 13.068106 12.448823 32 H 2.762544 3.831380 4.305309 3.980932 4.797670 33 H 4.117855 4.453413 3.632035 5.440120 5.703948 34 H 2.948166 4.200642 4.652253 4.234416 5.202573 35 H 4.557080 3.782180 4.045583 5.572174 4.940095 36 H 3.380213 2.937132 5.318561 4.155160 3.786874 37 H 4.559451 4.569074 4.300683 5.512999 5.517436 38 H 3.949047 2.841756 4.896189 4.994365 4.150329 39 H 3.343374 1.079620 6.517734 3.859914 2.142392 40 H 2.146494 3.859172 8.638273 1.078888 3.402966 41 H 3.828962 2.159402 8.837536 3.391557 1.079593 42 H 3.353973 4.695493 7.066788 4.018132 5.210598 43 H 7.544366 8.250335 2.210335 8.890063 9.512599 44 H 5.393435 4.647775 8.085989 5.858483 5.159873 45 H 9.205897 9.448167 2.733119 10.573894 10.793906 46 H 7.340236 6.554600 2.660498 8.578740 7.902909 47 H 11.206775 11.074423 4.640828 12.568408 12.452206 48 H 9.752110 8.752593 4.615231 10.962325 10.065363 21 22 23 24 25 21 C 0.000000 22 C 6.794853 0.000000 23 C 4.761400 8.801248 0.000000 24 C 7.897744 2.531738 9.738490 0.000000 25 C 2.087250 7.657519 5.201908 8.123941 0.000000 26 C 8.912029 3.017550 11.033365 1.399133 9.211111 27 C 8.144858 3.765027 9.693224 1.398743 8.035638 28 C 9.995917 4.397303 12.130001 2.417581 10.092664 29 C 9.316032 4.943855 10.919518 2.418359 9.028069 30 C 10.183260 5.202022 12.082843 2.792499 10.012891 31 C 11.438759 6.605202 13.347846 4.219156 11.126538 32 H 4.767297 4.221140 4.829876 5.677535 5.908267 33 H 3.238135 3.781271 6.088227 4.663598 3.880106 34 H 2.642262 4.407046 5.187304 5.938893 4.126775 35 H 6.316352 4.846945 5.700846 4.826872 6.494389 36 H 5.972329 5.788620 4.296142 6.344580 6.424868 37 H 6.863769 4.692653 5.909356 5.329424 7.510092 38 H 3.744355 5.590723 5.039704 5.600781 3.221236 39 H 4.667698 7.183082 3.362910 7.319401 4.212412 40 H 4.590470 8.503285 2.156440 9.960129 5.817963 41 H 5.634738 9.354095 2.137071 9.741054 5.273034 42 H 1.077113 6.822931 4.896184 8.239797 3.143660 43 H 7.510839 1.076284 9.768627 2.937797 8.441414 44 H 3.128142 8.504652 5.726857 8.733897 1.077067 45 H 8.999059 2.718874 11.276374 2.156665 9.516266 46 H 7.570004 4.027603 8.793642 2.139527 7.359025 47 H 10.825993 5.055029 13.115506 3.397024 10.980410 48 H 9.690971 5.882260 11.071095 3.398115 9.190959 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798886 6.118555 8.060098 7.492985 8.367612 33 H 5.703037 5.019589 6.813387 6.250743 7.054008 34 H 6.926568 6.458918 8.164620 7.770925 8.541772 35 H 6.179488 4.576005 7.105042 5.757869 6.928363 36 H 7.654753 6.269175 8.695748 7.498864 8.631323 37 H 6.517842 5.458037 7.591126 6.698826 7.673538 38 H 6.893546 5.307897 7.760131 6.386405 7.542542 39 H 8.694932 6.927780 9.576782 7.998596 9.270929 40 H 11.122731 10.214130 12.353510 11.538813 12.548570 41 H 11.112802 9.389702 12.037532 10.459813 11.744341 42 H 9.189164 8.640742 10.351864 9.866955 10.664745 43 H 2.907818 4.307815 4.240812 5.305469 5.281128 44 H 9.823852 8.506254 10.604115 9.391113 10.408775 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372382 3.318447 0.000000 34 H 9.911847 2.561015 1.772582 0.000000 35 H 8.163811 3.051389 4.246989 4.686941 0.000000 36 H 9.900559 2.502253 4.720188 4.512600 1.770709 37 H 8.970833 2.478026 4.895067 4.821553 1.768282 38 H 8.715576 4.021781 2.545519 3.482430 3.454948 39 H 10.417546 4.279218 4.488035 4.651783 3.449028 40 H 13.901901 4.516217 6.118420 4.701563 6.455070 41 H 12.882421 5.766749 6.551515 6.203974 5.486521 42 H 11.966183 4.685986 3.630046 2.540457 6.708437 43 H 6.613988 5.154434 4.596489 5.166904 5.905076 44 H 11.435233 6.842523 4.767329 5.174756 7.103103 45 H 4.570224 6.834377 5.857732 6.893437 6.666072 46 H 4.584428 5.546681 4.583404 6.002954 3.685518 47 H 2.667837 8.937479 7.673698 8.976866 8.132729 48 H 2.667356 8.015640 6.771176 8.334074 5.953157 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935824 4.793014 0.000000 39 H 3.063016 4.609915 2.380271 0.000000 40 H 4.976345 6.180875 5.966166 4.938723 0.000000 41 H 4.437156 6.202116 4.704955 2.493162 4.286208 42 H 6.206790 6.988932 4.556949 5.337477 4.234667 43 H 6.830252 5.665617 6.565836 8.234529 9.341555 44 H 7.102228 8.264602 3.738049 4.568020 6.585547 45 H 7.990454 6.771015 7.381308 9.192137 11.158467 46 H 5.410915 4.801494 4.454197 5.926749 9.462289 47 H 9.691127 8.522470 8.767277 10.625004 13.251749 48 H 7.718611 7.074496 6.512869 7.983324 11.879006 41 42 43 44 45 41 H 0.000000 42 H 6.127768 0.000000 43 H 10.392975 7.469425 0.000000 44 H 5.467085 4.156406 9.292241 0.000000 45 H 11.550017 9.156984 2.243610 10.206073 0.000000 46 H 8.379819 8.124963 4.776834 7.802301 4.282164 47 H 13.082071 11.137135 4.688179 11.499416 2.448148 48 H 10.403707 10.326796 6.323736 9.446148 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901101 0.0620182 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3310336350 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2912181614 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2016. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1347 247. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1269 576. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000654 -0.000003251 -0.000002004 2 9 0.000000396 -0.000003323 -0.000000858 3 9 0.000000069 0.000000042 -0.000000548 4 8 -0.000000244 0.000001413 0.000000628 5 7 -0.000000499 -0.000001721 0.000002942 6 7 0.000000261 0.000000114 -0.000001371 7 7 -0.000000849 -0.000000191 0.000004035 8 7 -0.000000957 -0.000002103 0.000005032 9 7 -0.000000383 0.000004782 0.000000376 10 6 -0.000000032 -0.000000266 0.000000024 11 6 0.000000460 -0.000000640 -0.000001824 12 6 -0.000000181 -0.000001790 0.000001318 13 6 0.000000015 -0.000000220 -0.000000120 14 6 0.000000577 0.000001032 -0.000003077 15 6 0.000000424 -0.000001040 -0.000001750 16 6 0.000000293 -0.000001683 -0.000000575 17 6 -0.000000100 0.000001414 0.000000191 18 6 0.000000378 -0.000000653 -0.000001317 19 6 0.000000251 -0.000001676 -0.000000692 20 6 -0.000000095 0.000001533 -0.000000004 21 6 -0.000000529 -0.000002910 0.000003606 22 6 0.000000509 -0.000002498 -0.000001687 23 6 0.000000116 -0.000000035 -0.000000357 24 6 0.000000136 0.000000460 -0.000000987 25 6 -0.000001069 -0.000000545 0.000005162 26 6 0.000000251 -0.000000222 -0.000001037 27 6 -0.000000016 0.000002324 -0.000000575 28 6 0.000000099 0.000000877 -0.000000736 29 6 -0.000000144 0.000003442 -0.000000209 30 6 -0.000000113 0.000002702 -0.000000254 31 6 -0.000000330 0.000003834 0.000000096 32 1 0.000000632 -0.000001806 -0.000002383 33 1 -0.000000237 -0.000001639 0.000001646 34 1 0.000000045 -0.000003143 0.000000787 35 1 0.000000407 0.000002198 -0.000002587 36 1 0.000000582 0.000001338 -0.000003192 37 1 0.000000893 0.000000717 -0.000004420 38 1 -0.000000494 0.000001420 0.000001897 39 1 -0.000000273 0.000002616 0.000000464 40 1 0.000000408 -0.000002884 -0.000001016 41 1 -0.000000239 0.000002785 0.000000234 42 1 -0.000000391 -0.000004185 0.000003101 43 1 0.000000585 -0.000003428 -0.000001674 44 1 -0.000001357 0.000000441 0.000006221 45 1 0.000000392 -0.000001655 -0.000001322 46 1 -0.000000076 0.000002861 -0.000000553 47 1 0.000000116 0.000000308 -0.000000713 48 1 -0.000000343 0.000004849 0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006221 RMS 0.000001817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000073 RMS 0.000000020 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= 2.05D-11 DEPred=-1.63D-11 R=-1.25D+00 Trust test=-1.25D+00 RLast= 8.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00078 0.00250 0.00332 0.00384 0.00643 Eigenvalues --- 0.00791 0.00987 0.01252 0.01409 0.01606 Eigenvalues --- 0.01724 0.01871 0.01928 0.02114 0.02121 Eigenvalues --- 0.02180 0.02183 0.02194 0.02224 0.02230 Eigenvalues --- 0.02237 0.02242 0.02256 0.02268 0.02284 Eigenvalues --- 0.02296 0.02316 0.02320 0.02332 0.02461 Eigenvalues --- 0.02498 0.02538 0.03153 0.03472 0.03943 Eigenvalues --- 0.04937 0.05122 0.05213 0.05305 0.05573 Eigenvalues --- 0.05670 0.05746 0.06029 0.06404 0.06676 Eigenvalues --- 0.07689 0.08293 0.08617 0.09364 0.12703 Eigenvalues --- 0.14696 0.15517 0.15590 0.15983 0.15992 Eigenvalues --- 0.16001 0.16001 0.16003 0.16009 0.16017 Eigenvalues --- 0.16034 0.16052 0.16074 0.16539 0.17146 Eigenvalues --- 0.18023 0.19528 0.20531 0.21908 0.22222 Eigenvalues --- 0.22433 0.22846 0.23160 0.23914 0.23986 Eigenvalues --- 0.24239 0.24436 0.24696 0.24974 0.25092 Eigenvalues --- 0.25204 0.25852 0.26209 0.27122 0.27890 Eigenvalues --- 0.28530 0.29507 0.29920 0.30227 0.32004 Eigenvalues --- 0.32515 0.33197 0.33837 0.34686 0.34947 Eigenvalues --- 0.34987 0.35053 0.35282 0.35451 0.35894 Eigenvalues --- 0.35934 0.35952 0.35992 0.36024 0.36071 Eigenvalues --- 0.36157 0.36305 0.36441 0.36515 0.36868 Eigenvalues --- 0.37550 0.41632 0.42079 0.42302 0.42981 Eigenvalues --- 0.43538 0.44856 0.45452 0.46329 0.46829 Eigenvalues --- 0.47040 0.47439 0.47994 0.48161 0.48349 Eigenvalues --- 0.48576 0.49798 0.49948 0.51620 0.52463 Eigenvalues --- 0.53543 0.53844 0.56016 0.57316 0.61573 Eigenvalues --- 0.65518 0.67097 1.28792 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-7.56171147D-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: 0.57017 0.42983 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001159 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 -0.00000 0.00000 0.00000 3.29415 R2 3.23189 0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 -0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 -0.00000 -0.00000 0.00000 -0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 0.00000 2.55154 R8 2.73099 -0.00000 -0.00000 0.00000 0.00000 2.73099 R9 2.53000 -0.00000 -0.00000 0.00000 0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 0.00000 -0.00000 0.00000 0.00000 2.59995 R12 2.49499 -0.00000 -0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 -0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 0.00000 -0.00000 0.00000 -0.00000 2.19130 R16 2.93563 0.00000 -0.00000 0.00000 0.00000 2.93563 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 -0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 -0.00000 0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 -0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 -0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 0.00000 -0.00000 0.00000 0.00000 2.05695 R23 2.05124 -0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 -0.00000 -0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 -0.00000 0.00000 2.63089 R26 2.05413 0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 0.00000 0.00000 -0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 0.00000 -0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 0.00000 -0.00000 0.00000 0.00000 2.04019 R32 2.58625 -0.00000 -0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 -0.00000 -0.00000 0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 -0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 0.00000 -0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 0.00000 -0.00000 0.00000 0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 0.00000 -0.00000 0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 -0.00000 0.00000 0.00000 2.64324 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 0.00000 0.00000 -0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 -0.00000 0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 0.00000 0.00000 -0.00000 0.00000 2.04011 R47 2.64378 -0.00000 -0.00000 0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 -0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 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0.00000 -0.81325 D7 1.30911 0.00000 0.00000 0.00000 0.00000 1.30911 D8 3.02682 -0.00000 -0.00000 -0.00000 -0.00000 3.02681 D9 0.01442 -0.00000 0.00000 -0.00000 -0.00000 0.01442 D10 -1.01124 -0.00000 -0.00000 -0.00000 -0.00000 -1.01124 D11 1.06463 -0.00000 -0.00000 -0.00000 -0.00000 1.06462 D12 3.13166 -0.00000 -0.00000 -0.00000 -0.00000 3.13166 D13 1.97132 -0.00000 -0.00000 -0.00000 -0.00001 1.97131 D14 -2.23600 -0.00000 -0.00000 -0.00000 -0.00001 -2.23601 D15 -0.16896 -0.00000 -0.00000 -0.00000 -0.00001 -0.16897 D16 -0.02078 0.00000 -0.00000 0.00000 0.00000 -0.02078 D17 3.12736 0.00000 -0.00000 0.00000 0.00000 3.12736 D18 -3.01616 0.00000 0.00000 0.00000 0.00000 -3.01615 D19 0.13198 0.00000 0.00000 0.00000 0.00000 0.13199 D20 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D21 3.13141 0.00000 0.00000 0.00000 0.00000 3.13141 D22 0.00069 0.00000 0.00000 -0.00000 -0.00000 0.00069 D23 -3.13929 -0.00000 0.00000 -0.00000 0.00000 -3.13929 D24 -0.00381 0.00000 0.00000 0.00000 0.00000 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-2.94960 D43 1.25144 0.00000 0.00000 -0.00000 -0.00000 1.25144 D44 -0.85273 0.00000 0.00000 -0.00000 -0.00000 -0.85274 D45 -0.83355 -0.00000 0.00000 -0.00000 -0.00000 -0.83355 D46 -2.91570 -0.00000 0.00000 -0.00000 -0.00000 -2.91570 D47 1.26331 -0.00000 0.00000 -0.00000 -0.00000 1.26331 D48 -3.04025 0.00000 0.00000 -0.00000 -0.00000 -3.04025 D49 0.10093 0.00000 0.00000 -0.00000 -0.00000 0.10093 D50 1.18350 0.00000 0.00000 -0.00000 -0.00000 1.18350 D51 -1.95851 0.00000 0.00000 -0.00000 -0.00000 -1.95851 D52 -0.93802 -0.00000 0.00000 -0.00000 -0.00000 -0.93802 D53 2.20316 -0.00000 0.00000 -0.00000 -0.00000 2.20316 D54 1.12637 0.00000 0.00000 -0.00000 -0.00000 1.12637 D55 -0.97306 0.00000 0.00000 -0.00000 -0.00000 -0.97307 D56 -3.06703 0.00000 0.00000 -0.00000 -0.00000 -3.06703 D57 -1.04260 -0.00000 0.00000 -0.00000 -0.00000 -1.04260 D58 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D59 1.04718 -0.00000 0.00000 -0.00000 -0.00000 1.04718 D60 -3.11349 0.00000 0.00000 -0.00000 -0.00000 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D79 0.00250 0.00000 0.00000 -0.00000 -0.00000 0.00250 D80 -3.13628 0.00000 0.00000 -0.00000 -0.00000 -3.13628 D81 0.00087 0.00000 -0.00000 0.00000 -0.00000 0.00087 D82 -3.14060 0.00000 0.00000 -0.00000 0.00000 -3.14060 D83 3.13587 -0.00000 -0.00000 -0.00000 -0.00000 3.13587 D84 -0.00559 -0.00000 0.00000 -0.00000 -0.00000 -0.00559 D85 0.00358 -0.00000 -0.00000 0.00000 0.00000 0.00358 D86 -3.13963 -0.00000 0.00000 0.00000 0.00000 -3.13963 D87 -3.13977 -0.00000 -0.00000 0.00000 -0.00000 -3.13977 D88 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D89 -3.07211 0.00000 0.00002 0.00000 0.00002 -3.07209 D90 0.06918 0.00000 0.00002 0.00000 0.00002 0.06920 D91 0.07131 0.00000 0.00002 0.00000 0.00002 0.07133 D92 -3.07059 0.00000 0.00002 0.00000 0.00002 -3.07057 D93 -3.14130 -0.00000 -0.00000 0.00000 0.00000 -3.14130 D94 -0.00071 -0.00000 -0.00000 -0.00000 -0.00000 -0.00071 D95 -0.00254 0.00000 -0.00000 0.00000 0.00000 -0.00254 D96 3.13806 0.00000 0.00000 -0.00000 -0.00000 3.13806 D97 3.13968 -0.00000 0.00000 -0.00000 0.00000 3.13968 D98 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D99 -0.00204 -0.00000 -0.00000 0.00000 -0.00000 -0.00204 D100 3.14057 -0.00000 -0.00000 0.00000 0.00000 3.14057 D101 -3.13968 -0.00000 0.00000 -0.00000 0.00000 -3.13968 D102 0.00713 0.00000 0.00000 0.00000 0.00000 0.00713 D103 0.00222 -0.00000 0.00000 0.00000 0.00000 0.00222 D104 -3.13416 0.00000 0.00000 0.00000 0.00000 -3.13416 D105 3.14051 -0.00000 -0.00000 0.00000 -0.00000 3.14051 D106 0.00050 0.00000 -0.00000 0.00000 -0.00000 0.00050 D107 -0.00138 -0.00000 -0.00000 -0.00000 -0.00000 -0.00138 D108 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D109 -0.00166 0.00000 -0.00000 -0.00000 -0.00000 -0.00167 D110 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D111 3.13478 0.00000 -0.00000 -0.00000 -0.00000 3.13478 D112 -0.00398 -0.00000 -0.00000 -0.00000 -0.00000 -0.00398 D113 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D114 -3.14101 0.00000 0.00000 -0.00000 0.00000 -3.14101 D115 3.13999 -0.00000 -0.00000 0.00000 0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13903 -0.00000 -0.00000 -0.00000 -0.00000 3.13903 D120 -0.00116 -0.00000 -0.00000 0.00000 -0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 -0.00000 0.00000 0.00057 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 -0.00000 -0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.568795D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747130 -1.563765 2.599352 2 9 0 -3.557641 -0.956625 1.729430 3 9 0 -6.923129 -0.957279 -1.513404 4 8 0 -0.782904 0.324092 -1.209759 5 7 0 -2.191449 1.985875 0.816346 6 7 0 1.565468 -1.040961 0.233169 7 7 0 -1.983730 2.729474 -0.291357 8 7 0 -3.807509 3.454269 0.812063 9 7 0 8.668237 0.759148 -1.745510 10 6 0 -1.504158 -0.181152 -0.113048 11 6 0 -0.862870 -1.542493 0.272658 12 6 0 -1.381603 0.814056 1.060326 13 6 0 -2.968662 -0.393863 -0.487143 14 6 0 -0.774668 -2.470209 -0.935766 15 6 0 0.493709 -1.360421 0.886711 16 6 0 -3.929640 -0.773784 0.442630 17 6 0 -3.407234 -0.212306 -1.795936 18 6 0 2.658688 -0.932239 1.061398 19 6 0 -5.260512 -0.969859 0.133248 20 6 0 -4.733911 -0.398501 -2.159671 21 6 0 -3.287271 2.421189 1.450465 22 6 0 2.399403 -1.179306 2.382290 23 6 0 -5.637025 -0.774498 -1.183375 24 6 0 3.956222 -0.572928 0.480103 25 6 0 -2.977923 3.597058 -0.246075 26 6 0 5.120891 -0.526506 1.254031 27 6 0 4.038279 -0.268064 -0.882544 28 6 0 6.333164 -0.183580 0.688084 29 6 0 5.245834 0.075475 -1.460241 30 6 0 6.401979 0.119875 -0.675903 31 6 0 7.652166 0.472713 -1.265725 32 1 0 -1.515926 -1.984386 1.025797 33 1 0 -0.339410 1.116158 1.146262 34 1 0 -1.705988 0.376729 1.999349 35 1 0 -0.102076 -2.047183 -1.677545 36 1 0 -1.756505 -2.606812 -1.385836 37 1 0 -0.393716 -3.443800 -0.632927 38 1 0 -1.027710 1.260004 -1.300209 39 1 0 -2.679609 0.076303 -2.539470 40 1 0 -5.971671 -1.260276 0.890815 41 1 0 -5.066798 -0.256784 -3.176836 42 1 0 -3.654549 1.967358 2.355627 43 1 0 3.074140 -1.158206 3.220546 44 1 0 -3.100057 4.356496 -1.000006 45 1 0 5.085386 -0.764348 2.307547 46 1 0 3.139038 -0.303971 -1.478837 47 1 0 7.227478 -0.151369 1.293087 48 1 0 5.300239 0.310019 -2.513426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433558 0.000000 3 F 8.724417 4.673594 0.000000 4 O 4.518222 4.240075 6.279848 0.000000 5 N 4.941082 3.370239 6.039759 2.975000 0.000000 6 N 2.557699 5.337804 8.666822 3.075753 4.859655 7 N 5.851982 4.488663 6.283567 2.841004 1.350219 8 N 7.008552 4.512204 5.880191 4.799376 2.183541 9 N 9.328327 12.825411 15.687278 9.476305 11.225005 10 C 3.786427 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118849 6.345016 2.384973 3.809213 12 C 3.543181 2.884121 6.361622 2.398289 1.445177 13 C 4.970133 2.361524 4.124132 2.411467 2.822463 14 C 3.954057 4.139945 6.358160 2.807714 4.993380 15 C 1.743190 4.157724 7.805931 2.976997 4.291004 16 C 5.210345 1.351913 3.580603 3.719902 3.282787 17 C 6.197075 3.606222 3.605042 2.741977 3.624106 18 C 2.533413 6.252169 9.921767 4.310577 5.665622 19 C 6.521207 2.334039 2.340068 4.850459 4.315337 20 C 7.351731 4.101246 2.350015 4.127340 4.583234 21 C 5.785861 3.400081 5.780834 4.212656 1.338818 22 C 1.710243 5.996848 10.106203 5.028927 5.791932 23 C 7.462533 3.583495 1.340296 4.976956 4.846704 24 C 3.971303 7.626676 11.067163 5.110733 6.667413 25 C 6.971841 4.997472 6.157334 4.056982 2.084033 26 C 4.692077 8.702180 12.365383 6.453570 7.744284 27 C 4.963276 8.061919 11.001158 4.868421 6.839296 28 C 6.063137 9.975471 13.460106 7.382273 8.797272 29 C 6.277400 9.420213 12.212824 6.039059 8.009098 30 C 6.748278 10.302355 13.394781 7.207582 8.919404 31 C 8.171021 11.690754 14.647370 8.436564 10.174548 32 H 2.788264 2.391651 6.061381 3.296075 4.032763 33 H 3.236360 3.872148 7.397184 2.524854 2.072510 34 H 3.184855 2.297675 6.429431 3.339645 2.055364 35 H 4.387105 4.973704 6.909529 2.511035 5.181750 36 H 4.820566 3.958800 5.425057 3.093397 5.111903 37 H 3.909436 4.666605 7.042107 3.831608 5.900306 38 H 5.131306 4.526887 6.302203 0.971618 2.522098 39 H 6.390607 4.478994 4.486488 2.329597 3.891821 40 H 6.939272 2.573523 2.603335 5.817727 4.983285 41 H 8.299054 5.180616 2.589144 4.749585 5.407648 42 H 5.648274 2.991854 5.848634 4.864015 2.123768 43 H 2.442404 6.800337 11.063275 6.058184 6.587249 44 H 7.925005 5.990697 6.566252 4.655477 3.121625 45 H 4.420937 8.664474 12.603227 6.927696 7.920842 46 H 4.892845 7.454156 10.083413 3.981016 6.239018 47 H 6.759889 10.823938 14.448722 8.405743 9.670123 48 H 7.098053 9.902941 12.329510 6.221283 8.367870 6 7 8 9 10 6 N 0.000000 7 N 5.204623 0.000000 8 N 7.029302 2.251452 0.000000 9 N 7.589788 10.929828 13.017261 0.000000 10 C 3.206515 2.955253 4.401993 10.345372 0.000000 11 C 2.479903 4.452431 5.824903 10.010622 1.553471 12 C 3.579175 2.420420 3.594076 10.434318 1.543458 13 C 4.636368 3.280801 4.147255 11.761391 1.526422 14 C 2.980837 5.377155 6.881313 10.012636 2.539450 15 C 1.295314 4.924712 6.456570 8.845567 2.526196 16 C 5.505585 4.074079 4.245920 12.878056 2.557919 17 C 5.434308 3.597803 4.517261 12.114589 2.540626 18 C 1.375832 6.065487 7.817630 6.845012 4.390074 19 C 6.827081 4.960105 4.705839 14.160834 3.846155 20 C 6.769092 4.564900 4.953106 13.458426 3.829779 21 C 6.084190 2.197318 1.321159 12.486425 3.520830 22 C 2.309396 6.452814 7.903252 7.752071 4.739285 23 C 7.345304 5.140046 5.021093 14.398214 4.310249 24 C 2.448620 6.839886 8.752373 5.378741 5.506458 25 C 6.510245 1.320293 1.352130 12.080359 4.057653 26 C 3.734683 7.966509 9.785613 4.820146 6.773437 27 C 2.820812 6.752727 8.847816 4.820413 5.596275 28 C 4.865488 8.866561 10.774162 3.501954 7.878162 29 C 4.202281 7.789519 9.926865 3.501660 6.887902 30 C 5.056262 8.790790 10.842780 2.586243 7.931861 31 C 6.448704 9.944488 12.022105 1.159586 9.251728 32 H 3.318629 4.916728 5.905591 10.905241 2.132783 33 H 3.019182 2.715386 4.195970 9.467180 2.150701 34 H 3.978901 3.295434 3.911176 11.036065 2.194125 35 H 2.728372 5.317762 7.084798 9.208610 2.809904 36 H 4.013548 5.452106 6.765655 10.960579 2.750908 37 H 3.219031 6.383896 7.831050 10.050950 3.485432 38 H 3.790812 2.022646 4.123563 9.719081 1.926988 39 H 5.191963 3.546488 4.890357 11.396063 2.708411 40 H 7.568954 5.763620 5.188135 15.011835 4.704352 41 H 7.498668 5.171946 5.591873 13.846732 4.699460 42 H 6.387752 3.221642 2.148695 13.043394 3.915945 43 H 3.348770 7.282140 8.627445 7.722168 5.747025 44 H 7.240191 2.096561 2.144317 12.328399 4.891199 45 H 4.095044 8.302620 9.955742 5.620065 7.044253 46 H 2.439312 6.070803 8.223570 5.636788 4.841460 47 H 5.828650 9.780392 11.619077 3.483948 8.844183 48 H 4.828814 7.990466 10.192951 3.483507 7.232073 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053864 0.000000 15 C 1.500173 2.876679 3.848340 2.482303 0.000000 16 C 3.166209 3.065172 1.390071 3.838187 4.484124 17 C 3.538681 3.648949 1.392209 3.573294 4.871562 18 C 3.660040 4.401534 5.861305 4.259336 2.213818 19 C 4.436958 4.368954 2.443201 4.849396 5.816468 20 C 4.712738 4.803816 2.431764 4.633091 6.126479 21 C 4.793301 2.523224 3.432253 5.994418 5.377193 22 C 3.901908 4.474046 6.137319 4.769764 2.429245 23 C 5.049990 5.066193 2.783843 5.155508 6.497265 24 C 4.920035 5.545517 6.994401 5.290149 3.574140 25 C 5.581893 3.464106 3.998206 6.491667 6.157275 26 C 6.148229 6.642067 8.275877 6.582614 4.716053 27 C 5.194220 5.858399 7.019215 5.293083 4.109438 28 C 7.334993 7.787905 9.378130 7.641127 5.960171 29 C 6.552636 7.128932 8.285236 6.557593 5.491145 30 C 7.512740 8.005031 9.386611 7.634154 6.288139 31 C 8.884453 9.334666 10.684527 8.932031 7.696549 32 H 1.090399 2.801876 2.632336 2.152491 2.108865 33 H 2.847038 1.088493 3.444001 4.169690 2.625814 34 H 2.715828 1.085470 2.893233 4.193722 3.015678 35 H 2.153325 4.161708 3.516793 1.086999 2.720664 36 H 2.163783 4.222155 2.678454 1.088682 3.432408 37 H 2.157582 4.687469 3.994210 1.088447 2.727140 38 H 3.217930 2.428216 2.676499 3.756506 3.736838 39 H 3.718750 3.897131 2.125242 3.561656 4.885984 40 H 5.153796 5.039873 3.415774 5.639963 6.466157 41 H 5.587939 5.716721 3.414003 5.323911 6.974932 42 H 4.944824 2.859055 3.758610 6.230488 5.517234 43 H 4.933333 5.330104 7.130682 5.814602 3.485154 44 H 6.436051 4.443752 4.779770 7.212174 7.011276 45 H 6.334670 6.772656 8.533184 6.911532 4.843302 46 H 4.540588 5.304104 6.188338 4.506063 3.702657 47 H 8.272257 8.666169 10.353226 8.624334 6.853510 48 H 7.012701 7.594258 8.542598 6.864631 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619218 6.743744 0.000000 19 C 1.380356 2.780337 7.973494 0.000000 20 C 2.749484 1.388180 8.081503 2.420999 0.000000 21 C 3.411191 4.181962 6.837492 4.138592 4.803801 22 C 6.632007 7.218705 1.368586 7.986010 8.492540 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888509 7.715627 1.466494 9.231796 9.083901 25 C 4.525963 4.134928 7.348157 5.119651 4.765484 26 C 9.090194 9.062557 2.502832 10.451136 10.430094 27 C 8.093180 7.501537 2.474532 9.380398 8.865629 28 C 10.282690 10.052190 3.768504 11.633546 11.429612 29 C 9.409117 8.664358 3.750663 10.677792 10.015447 30 C 10.430344 9.878536 4.258800 11.741206 11.246258 31 C 11.773294 11.093273 5.685438 13.068105 12.448817 32 H 2.762545 3.831383 4.305309 3.980934 4.797674 33 H 4.117855 4.453413 3.632042 5.440120 5.703948 34 H 2.948166 4.200641 4.652262 4.234415 5.202571 35 H 4.557075 3.782177 4.045582 5.572168 4.940090 36 H 3.380206 2.937133 5.318560 4.155153 3.786873 37 H 4.559448 4.569075 4.300680 5.512995 5.517436 38 H 3.949048 2.841756 4.896187 4.994366 4.150330 39 H 3.343374 1.079620 6.517731 3.859914 2.142392 40 H 2.146494 3.859172 8.638276 1.078888 3.402966 41 H 3.828962 2.159402 8.837534 3.391557 1.079593 42 H 3.353967 4.695483 7.066800 4.018124 5.210588 43 H 7.544371 8.250335 2.210335 8.890067 9.512599 44 H 5.393439 4.647774 8.085991 5.858488 5.159873 45 H 9.205906 9.448171 2.733119 10.573902 10.793909 46 H 7.340229 6.554589 2.660498 8.578733 7.902898 47 H 11.206782 11.074425 4.640827 12.568414 12.452206 48 H 9.752105 8.752583 4.615231 10.962318 10.065351 21 22 23 24 25 21 C 0.000000 22 C 6.794860 0.000000 23 C 4.761394 8.801250 0.000000 24 C 7.897755 2.531738 9.738490 0.000000 25 C 2.087250 7.657519 5.201909 8.123946 0.000000 26 C 8.912053 3.017551 11.033367 1.399133 9.211129 27 C 8.144857 3.765026 9.693218 1.398743 8.035630 28 C 9.995940 4.397303 12.130002 2.417581 10.092681 29 C 9.316033 4.943855 10.919511 2.418359 9.028064 30 C 10.183273 5.202022 12.082840 2.792499 10.012898 31 C 11.438773 6.605202 13.347842 4.219156 11.126545 32 H 4.767295 4.221140 4.829879 5.677535 5.908267 33 H 3.238137 3.781273 6.088227 4.663608 3.880105 34 H 2.642262 4.407054 5.187302 5.938904 4.126775 35 H 6.316349 4.846945 5.700841 4.826869 6.494387 36 H 5.972324 5.788620 4.296138 6.344578 6.424868 37 H 6.863767 4.692652 5.909353 5.329419 7.510092 38 H 3.744352 5.590719 5.039705 5.600780 3.221234 39 H 4.667690 7.183080 3.362910 7.319397 4.212407 40 H 4.590468 8.503290 2.156440 9.960131 5.817968 41 H 5.634729 9.354095 2.137071 9.741050 5.273031 42 H 1.077113 6.822942 4.896174 8.239811 3.143660 43 H 7.510846 1.076284 9.768630 2.937797 8.441414 44 H 3.128142 8.504651 5.726860 8.733900 1.077067 45 H 8.999090 2.718875 11.276379 2.156665 9.516292 46 H 7.569991 4.027602 8.793632 2.139527 7.359005 47 H 10.826023 5.055030 13.115509 3.397024 10.980435 48 H 9.690965 5.882259 11.071086 3.398115 9.190945 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798885 6.118555 8.060097 7.492984 8.367611 33 H 5.703056 5.019590 6.813405 6.250747 7.054019 34 H 6.926587 6.458921 8.164638 7.770930 8.541784 35 H 6.179481 4.576007 7.105036 5.757868 6.928359 36 H 7.654747 6.269176 8.695742 7.498863 8.631319 37 H 6.517830 5.458039 7.591114 6.698826 7.673532 38 H 6.893552 5.307889 7.760136 6.386398 7.542541 39 H 8.694931 6.927771 9.576780 7.998586 9.270923 40 H 11.122737 10.214127 12.353515 11.538810 12.548571 41 H 11.112801 9.389693 12.037529 10.459803 11.744334 42 H 9.189190 8.640744 10.351890 9.866959 10.664760 43 H 2.907820 4.307815 4.240813 5.305469 5.281129 44 H 9.823867 8.506244 10.604130 9.391105 10.408779 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372394 3.318445 0.000000 34 H 9.911859 2.561013 1.772582 0.000000 35 H 8.163807 3.051389 4.246992 4.686943 0.000000 36 H 9.900554 2.502253 4.720189 4.512598 1.770709 37 H 8.970826 2.478026 4.895068 4.821553 1.768282 38 H 8.715576 4.021781 2.545519 3.482429 3.454949 39 H 10.417540 4.279221 4.488034 4.651782 3.449026 40 H 13.901901 4.516218 6.118420 4.701562 6.455064 41 H 12.882413 5.766752 6.551515 6.203973 5.486517 42 H 11.966200 4.685983 3.630048 2.540458 6.708433 43 H 6.613988 5.154435 4.596489 5.166911 5.905076 44 H 11.435238 6.842524 4.767328 5.174756 7.103101 45 H 4.570224 6.834376 5.857756 6.893461 6.666063 46 H 4.584428 5.546681 4.583395 6.002950 3.685525 47 H 2.667837 8.937478 7.673720 8.976887 8.132720 48 H 2.667356 8.015640 6.771175 8.334074 5.953159 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935828 4.793015 0.000000 39 H 3.063021 4.609918 2.380270 0.000000 40 H 4.976337 6.180871 5.966167 4.938723 0.000000 41 H 4.437157 6.202117 4.704956 2.493162 4.286208 42 H 6.206782 6.988929 4.556946 5.337469 4.234661 43 H 6.830252 5.665617 6.565831 8.234526 9.341561 44 H 7.102229 8.264602 3.738048 4.568017 6.585553 45 H 7.990446 6.770998 7.381318 9.192139 11.158476 46 H 5.410920 4.801504 4.454180 5.926736 9.462283 47 H 9.691119 8.522455 8.767285 10.625004 13.251756 48 H 7.718613 7.074500 6.512857 7.983312 11.879000 41 42 43 44 45 41 H 0.000000 42 H 6.127756 0.000000 43 H 10.392975 7.469437 0.000000 44 H 5.467084 4.156406 9.292239 0.000000 45 H 11.550019 9.157019 2.243614 10.206098 0.000000 46 H 8.379807 8.124954 4.776833 7.802277 4.282164 47 H 13.082070 11.137168 4.688181 11.499439 2.448148 48 H 10.403693 10.326793 6.323735 9.446130 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901101 0.0620182 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3309578386 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2911423617 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 808 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1644. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 1457 486. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 3 cycles NFock= 3 Conv=0.41D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000630 -0.000003264 -0.000002022 2 9 0.000000391 -0.000003315 -0.000000802 3 9 0.000000147 0.000000049 -0.000000515 4 8 -0.000000216 0.000001385 0.000000638 5 7 -0.000000510 -0.000001740 0.000003042 6 7 0.000000283 0.000000132 -0.000001393 7 7 -0.000000813 -0.000000182 0.000003787 8 7 -0.000000848 -0.000002247 0.000005074 9 7 -0.000000367 0.000004787 0.000000352 10 6 0.000000051 -0.000000318 0.000000010 11 6 0.000000417 -0.000000580 -0.000001842 12 6 -0.000000151 -0.000001838 0.000001340 13 6 0.000000061 -0.000000171 -0.000000121 14 6 0.000000602 0.000001004 -0.000003089 15 6 0.000000486 -0.000001062 -0.000001731 16 6 0.000000166 -0.000001731 -0.000000519 17 6 -0.000000161 0.000001419 0.000000097 18 6 0.000000277 -0.000000657 -0.000001373 19 6 0.000000265 -0.000001668 -0.000000708 20 6 -0.000000121 0.000001518 0.000000044 21 6 -0.000000677 -0.000002804 0.000003684 22 6 0.000000528 -0.000002525 -0.000001620 23 6 0.000000072 -0.000000018 -0.000000432 24 6 0.000000198 0.000000488 -0.000000990 25 6 -0.000001122 -0.000000464 0.000005234 26 6 0.000000257 -0.000000220 -0.000001013 27 6 -0.000000017 0.000002318 -0.000000619 28 6 0.000000088 0.000000900 -0.000000746 29 6 -0.000000108 0.000003411 -0.000000176 30 6 -0.000000063 0.000002729 -0.000000331 31 6 -0.000000434 0.000003801 0.000000181 32 1 0.000000620 -0.000001801 -0.000002371 33 1 -0.000000245 -0.000001613 0.000001641 34 1 0.000000044 -0.000003171 0.000000788 35 1 0.000000407 0.000002203 -0.000002585 36 1 0.000000588 0.000001343 -0.000003180 37 1 0.000000891 0.000000731 -0.000004419 38 1 -0.000000498 0.000001446 0.000001905 39 1 -0.000000269 0.000002607 0.000000473 40 1 0.000000411 -0.000002882 -0.000001019 41 1 -0.000000232 0.000002785 0.000000245 42 1 -0.000000358 -0.000004175 0.000003057 43 1 0.000000595 -0.000003417 -0.000001680 44 1 -0.000001340 0.000000437 0.000006200 45 1 0.000000384 -0.000001627 -0.000001330 46 1 -0.000000079 0.000002836 -0.000000548 47 1 0.000000117 0.000000333 -0.000000704 48 1 -0.000000347 0.000004827 0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006200 RMS 0.000001817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000027 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= 2.36D-11 DEPred=-3.57D-12 R=-6.63D+00 Trust test=-6.63D+00 RLast= 4.19D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00083 0.00239 0.00306 0.00392 0.00637 Eigenvalues --- 0.00792 0.00988 0.01273 0.01410 0.01606 Eigenvalues --- 0.01720 0.01870 0.01932 0.02115 0.02121 Eigenvalues --- 0.02180 0.02184 0.02195 0.02222 0.02231 Eigenvalues --- 0.02237 0.02242 0.02256 0.02268 0.02284 Eigenvalues --- 0.02297 0.02316 0.02320 0.02332 0.02464 Eigenvalues --- 0.02507 0.02539 0.03149 0.03463 0.03972 Eigenvalues --- 0.04939 0.05108 0.05211 0.05336 0.05572 Eigenvalues --- 0.05671 0.05747 0.06024 0.06427 0.06674 Eigenvalues --- 0.07649 0.08278 0.08577 0.09372 0.12687 Eigenvalues --- 0.14754 0.15494 0.15594 0.15983 0.15994 Eigenvalues --- 0.16001 0.16003 0.16003 0.16009 0.16017 Eigenvalues --- 0.16027 0.16050 0.16075 0.16503 0.17147 Eigenvalues --- 0.18095 0.19477 0.20711 0.21923 0.22216 Eigenvalues --- 0.22529 0.22859 0.23147 0.23910 0.24025 Eigenvalues --- 0.24295 0.24422 0.24696 0.24972 0.25095 Eigenvalues --- 0.25206 0.25849 0.26234 0.27251 0.27992 Eigenvalues --- 0.28536 0.29524 0.30047 0.30258 0.32144 Eigenvalues --- 0.32530 0.33164 0.33858 0.34702 0.34949 Eigenvalues --- 0.34987 0.35055 0.35278 0.35466 0.35892 Eigenvalues --- 0.35933 0.35953 0.35997 0.36025 0.36067 Eigenvalues --- 0.36153 0.36308 0.36440 0.36516 0.36868 Eigenvalues --- 0.37531 0.41687 0.42083 0.42306 0.42983 Eigenvalues --- 0.43547 0.44988 0.45490 0.46359 0.46820 Eigenvalues --- 0.46997 0.47443 0.47943 0.48174 0.48348 Eigenvalues --- 0.48566 0.49799 0.49826 0.51629 0.52594 Eigenvalues --- 0.53533 0.53852 0.56004 0.57351 0.61927 Eigenvalues --- 0.65510 0.67088 1.28787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.25691074D-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: 0.49684 0.50316 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001067 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 -0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 -0.00000 -0.00000 0.00000 -0.00000 3.23189 R3 2.55474 0.00000 -0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 0.00000 -0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 -0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 0.00000 -0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 -0.00000 -0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 -0.00000 -0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 -0.00000 -0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 0.00000 -0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 0.00000 -0.00000 0.00000 0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 0.00000 0.00000 -0.00000 0.00000 2.62685 R25 2.63089 0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 -0.00000 -0.00000 0.00000 0.00000 2.05731 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 -0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 -0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 -0.00000 -0.00000 0.00000 -0.00000 2.04019 R32 2.58625 0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 -0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 -0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 -0.00000 -0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 -0.00000 -0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 -0.00000 -0.00000 0.00000 -0.00000 2.03545 R39 2.03388 0.00000 -0.00000 0.00000 -0.00000 2.03388 R40 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 -0.00000 -0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 -0.00000 -0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 0.00000 -0.00000 0.00000 0.00000 2.04206 R45 2.61161 -0.00000 0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 0.00000 -0.00000 0.00000 -0.00000 2.04011 R47 2.64378 -0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 -0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 -0.00000 -0.00000 0.00000 -0.00000 1.56033 A2 1.86440 -0.00000 -0.00000 -0.00000 -0.00000 1.86440 A3 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A4 1.91285 0.00000 0.00000 -0.00000 0.00000 1.91285 A5 2.26836 -0.00000 -0.00000 0.00000 0.00000 2.26836 A6 1.95327 -0.00000 -0.00000 -0.00000 -0.00000 1.95327 A7 1.79047 -0.00000 -0.00000 0.00000 0.00000 1.79047 A8 1.79172 0.00000 0.00000 0.00000 0.00000 1.79172 A9 1.87203 0.00000 0.00000 0.00000 0.00000 1.87204 A10 1.89699 -0.00000 -0.00000 -0.00000 -0.00000 1.89699 A11 1.92939 -0.00000 0.00000 -0.00000 -0.00000 1.92939 A12 1.92145 -0.00000 -0.00000 -0.00000 -0.00000 1.92145 A13 1.91219 0.00000 -0.00000 -0.00000 -0.00000 1.91219 A14 1.93088 0.00000 0.00000 0.00000 0.00000 1.93088 A15 1.93906 0.00000 0.00000 0.00000 0.00000 1.93906 A16 1.94826 -0.00000 0.00000 0.00000 0.00000 1.94826 A17 1.85396 0.00000 -0.00000 -0.00000 -0.00000 1.85396 A18 1.92373 0.00000 0.00000 0.00000 0.00000 1.92373 A19 1.91261 -0.00000 0.00000 -0.00000 0.00000 1.91261 A20 1.88394 0.00000 -0.00000 -0.00000 -0.00000 1.88394 A21 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A22 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A23 1.88101 -0.00000 0.00000 0.00000 0.00000 1.88101 A24 1.89126 -0.00000 -0.00000 -0.00000 -0.00000 1.89125 A25 1.95427 -0.00000 -0.00000 0.00000 0.00000 1.95427 A26 1.90673 0.00000 -0.00000 0.00000 -0.00000 1.90673 A27 2.13819 0.00000 0.00000 0.00000 0.00000 2.13819 A28 2.11118 -0.00000 -0.00000 -0.00000 -0.00000 2.11118 A29 2.03382 -0.00000 -0.00000 0.00000 -0.00000 2.03382 A30 1.91725 -0.00000 -0.00000 -0.00000 -0.00000 1.91725 A31 1.93000 -0.00000 -0.00000 0.00000 -0.00000 1.93000 A32 1.92164 0.00000 -0.00000 0.00000 0.00000 1.92164 A33 1.90154 0.00000 -0.00000 -0.00000 -0.00000 1.90154 A34 1.89801 0.00000 0.00000 0.00000 0.00000 1.89801 A35 1.89487 0.00000 0.00000 0.00000 0.00000 1.89487 A36 1.98688 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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 0.000011 0.000004 NO Predicted change in Energy=-3.313012D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747127 -1.563783 2.599346 2 9 0 -3.557638 -0.956616 1.729433 3 9 0 -6.923135 -0.957270 -1.513391 4 8 0 -0.782905 0.324084 -1.209768 5 7 0 -2.191439 1.985873 0.816340 6 7 0 1.565465 -1.040964 0.233166 7 7 0 -1.983725 2.729468 -0.291366 8 7 0 -3.807493 3.454275 0.812066 9 7 0 8.668232 0.759170 -1.745498 10 6 0 -1.504157 -0.181156 -0.113054 11 6 0 -0.862872 -1.542499 0.272652 12 6 0 -1.381594 0.814052 1.060318 13 6 0 -2.968663 -0.393864 -0.487143 14 6 0 -0.774671 -2.470215 -0.935771 15 6 0 0.493707 -1.360430 0.886706 16 6 0 -3.929639 -0.773779 0.442634 17 6 0 -3.407239 -0.212310 -1.795935 18 6 0 2.658686 -0.932246 1.061396 19 6 0 -5.260513 -0.969849 0.133256 20 6 0 -4.733917 -0.398501 -2.159667 21 6 0 -3.287254 2.421194 1.450467 22 6 0 2.399400 -1.179321 2.382287 23 6 0 -5.637029 -0.774492 -1.183366 24 6 0 3.956219 -0.572928 0.480104 25 6 0 -2.977914 3.597057 -0.246079 26 6 0 5.120885 -0.526497 1.254035 27 6 0 4.038278 -0.268067 -0.882544 28 6 0 6.333158 -0.183566 0.688091 29 6 0 5.245833 0.075477 -1.460238 30 6 0 6.401975 0.119885 -0.675897 31 6 0 7.652161 0.472730 -1.265715 32 1 0 -1.515929 -1.984390 1.025792 33 1 0 -0.339401 1.116152 1.146249 34 1 0 -1.705977 0.376727 1.999343 35 1 0 -0.102078 -2.047191 -1.677550 36 1 0 -1.756508 -2.606815 -1.385843 37 1 0 -0.393723 -3.443808 -0.632932 38 1 0 -1.027710 1.259996 -1.300218 39 1 0 -2.679614 0.076294 -2.539473 40 1 0 -5.971672 -1.260261 0.890827 41 1 0 -5.066807 -0.256787 -3.176831 42 1 0 -3.654528 1.967366 2.355632 43 1 0 3.074137 -1.158226 3.220543 44 1 0 -3.100050 4.356493 -1.000011 45 1 0 5.085379 -0.764336 2.307552 46 1 0 3.139039 -0.303982 -1.478839 47 1 0 7.227470 -0.151347 1.293097 48 1 0 5.300239 0.310018 -2.513423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433554 0.000000 3 F 8.724414 4.673594 0.000000 4 O 4.518229 4.240075 6.279848 0.000000 5 N 4.941087 3.370235 6.039759 2.975000 0.000000 6 N 2.557699 5.337801 8.666822 3.075753 4.859647 7 N 5.851989 4.488658 6.283562 2.841004 1.350219 8 N 7.008554 4.512200 5.880196 4.799378 2.183541 9 N 9.328327 12.825403 15.687281 9.476302 11.224984 10 C 3.786430 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118851 6.345016 2.384973 3.809212 12 C 3.543185 2.884120 6.361622 2.398289 1.445177 13 C 4.970133 2.361524 4.124132 2.411467 2.822463 14 C 3.954054 4.139951 6.358165 2.807713 4.993380 15 C 1.743189 4.157721 7.805931 2.977000 4.291003 16 C 5.210342 1.351913 3.580603 3.719902 3.282785 17 C 6.197075 3.606222 3.605042 2.741977 3.624109 18 C 2.533413 6.252163 9.921766 4.310580 5.665614 19 C 6.521204 2.334039 2.340068 4.850459 4.315335 20 C 7.351730 4.101246 2.350015 4.127340 4.583236 21 C 5.785862 3.400078 5.780839 4.212658 1.338818 22 C 1.710243 5.996842 10.106200 5.028932 5.791930 23 C 7.462529 3.583495 1.340296 4.976956 4.846704 24 C 3.971303 7.626670 11.067163 5.110734 6.667400 25 C 6.971847 4.997467 6.157333 4.056983 2.084033 26 C 4.692076 8.702170 12.365381 6.453569 7.744267 27 C 4.963276 8.061914 11.001162 4.868421 6.839286 28 C 6.063137 9.975461 13.460106 7.382271 8.797253 29 C 6.277400 9.420208 12.212829 6.039058 8.009085 30 C 6.748278 10.302347 13.394784 7.207580 8.919386 31 C 8.171021 11.690746 14.647372 8.436562 10.174528 32 H 2.788263 2.391653 6.061378 3.296074 4.032763 33 H 3.236369 3.872147 7.397184 2.524854 2.072510 34 H 3.184855 2.297674 6.429432 3.339645 2.055364 35 H 4.387103 4.973709 6.909537 2.511034 5.181749 36 H 4.820564 3.958809 5.425062 3.093392 5.111904 37 H 3.909431 4.666610 7.042110 3.831607 5.900306 38 H 5.131314 4.526885 6.302202 0.971618 2.522099 39 H 6.390608 4.478994 4.486488 2.329597 3.891824 40 H 6.939267 2.573523 2.603334 5.817727 4.983282 41 H 8.299053 5.180616 2.589144 4.749586 5.407650 42 H 5.648272 2.991854 5.848644 4.864018 2.123768 43 H 2.442404 6.800330 11.063271 6.058190 6.587248 44 H 7.925012 5.990692 6.566248 4.655478 3.121625 45 H 4.420937 8.664463 12.603223 6.927695 7.920823 46 H 4.892845 7.454155 10.083419 3.981019 6.239013 47 H 6.759889 10.823927 14.448720 8.405741 9.670101 48 H 7.098053 9.902938 12.329516 6.221283 8.367858 6 7 8 9 10 6 N 0.000000 7 N 5.204618 0.000000 8 N 7.029294 2.251451 0.000000 9 N 7.589788 10.929811 13.017235 0.000000 10 C 3.206512 2.955252 4.401994 10.345366 0.000000 11 C 2.479903 4.452430 5.824904 10.010622 1.553470 12 C 3.579166 2.420420 3.594076 10.434300 1.543458 13 C 4.636367 3.280798 4.147258 11.761388 1.526422 14 C 2.980841 5.377153 6.881316 10.012642 2.539450 15 C 1.295314 4.924712 6.456568 8.845567 2.526196 16 C 5.505583 4.074074 4.245920 12.878052 2.557919 17 C 5.434308 3.597802 4.517268 12.114591 2.540626 18 C 1.375832 6.065484 7.817620 6.845012 4.390072 19 C 6.827080 4.960100 4.705839 14.160832 3.846155 20 C 6.769093 4.564898 4.953114 13.458430 3.829779 21 C 6.084180 2.197318 1.321159 12.486399 3.520832 22 C 2.309396 6.452817 7.903248 7.752071 4.739285 23 C 7.345304 5.140042 5.021097 14.398215 4.310249 24 C 2.448620 6.839878 8.752359 5.378741 5.506454 25 C 6.510239 1.320293 1.352130 12.080339 4.057654 26 C 3.734684 7.966497 9.785592 4.820146 6.773432 27 C 2.820812 6.752721 8.847805 4.820413 5.596272 28 C 4.865488 8.866546 10.774138 3.501954 7.878156 29 C 4.202281 7.789509 9.926850 3.501660 6.887898 30 C 5.056263 8.790777 10.842759 2.586243 7.931857 31 C 6.448704 9.944473 12.022082 1.159586 9.251723 32 H 3.318629 4.916727 5.905592 10.905242 2.132782 33 H 3.019170 2.715388 4.195969 9.467158 2.150700 34 H 3.978890 3.295434 3.911176 11.036046 2.194125 35 H 2.728375 5.317761 7.084801 9.208616 2.809904 36 H 4.013550 5.452103 6.765659 10.960585 2.750908 37 H 3.219037 6.383895 7.831053 10.050962 3.485432 38 H 3.790811 2.022645 4.123565 9.719074 1.926988 39 H 5.191964 3.546489 4.890366 11.396066 2.708411 40 H 7.568952 5.763613 5.188133 15.011832 4.704352 41 H 7.498670 5.171945 5.591882 13.846738 4.699460 42 H 6.387741 3.221642 2.148695 13.043366 3.915948 43 H 3.348770 7.282145 8.627442 7.722167 5.747026 44 H 7.240187 2.096561 2.144317 12.328380 4.891199 45 H 4.095045 8.302607 9.955718 5.620064 7.044247 46 H 2.439311 6.070801 8.223566 5.636787 4.841460 47 H 5.828651 9.780375 11.619049 3.483949 8.844177 48 H 4.828813 7.990458 10.192939 3.483507 7.232070 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053866 0.000000 15 C 1.500173 2.876677 3.848339 2.482303 0.000000 16 C 3.166210 3.065171 1.390071 3.838192 4.484122 17 C 3.538680 3.648950 1.392209 3.573294 4.871563 18 C 3.660040 4.401525 5.861303 4.259338 2.213818 19 C 4.436959 4.368954 2.443201 4.849401 5.816467 20 C 4.712737 4.803817 2.431764 4.633092 6.126479 21 C 4.793301 2.523224 3.432257 5.994421 5.377190 22 C 3.901907 4.474043 6.137318 4.769764 2.429245 23 C 5.049990 5.066194 2.783843 5.155512 6.497265 24 C 4.920035 5.545505 6.994399 5.290153 3.574140 25 C 5.581893 3.464106 3.998206 6.491668 6.157275 26 C 6.148230 6.642051 8.275873 6.582619 4.716053 27 C 5.194221 5.858388 7.019216 5.293087 4.109438 28 C 7.334994 7.787888 9.378127 7.641134 5.960171 29 C 6.552636 7.128920 8.285236 6.557598 5.491145 30 C 7.512741 8.005015 9.386608 7.634161 6.288139 31 C 8.884454 9.334649 10.684525 8.932038 7.696549 32 H 1.090399 2.801878 2.632334 2.152491 2.108864 33 H 2.847038 1.088493 3.444001 4.169688 2.625812 34 H 2.715827 1.085470 2.893234 4.193722 3.015673 35 H 2.153325 4.161706 3.516798 1.086999 2.720664 36 H 2.163783 4.222156 2.678457 1.088682 3.432408 37 H 2.157582 4.687468 3.994212 1.088447 2.727141 38 H 3.217930 2.428216 2.676498 3.756505 3.736841 39 H 3.718748 3.897133 2.125242 3.561653 4.885985 40 H 5.153797 5.039872 3.415774 5.639970 6.466156 41 H 5.587938 5.716723 3.414003 5.323912 6.974932 42 H 4.944826 2.859055 3.758616 6.230492 5.517229 43 H 4.933332 5.330103 7.130681 5.814601 3.485154 44 H 6.436050 4.443752 4.779769 7.212174 7.011276 45 H 6.334670 6.772639 8.533180 6.911538 4.843303 46 H 4.540588 5.304098 6.188341 4.506064 3.702657 47 H 8.272258 8.666151 10.353221 8.624342 6.853510 48 H 7.012701 7.594246 8.542599 6.864635 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619215 6.743744 0.000000 19 C 1.380356 2.780337 7.973491 0.000000 20 C 2.749484 1.388180 8.081503 2.420999 0.000000 21 C 3.411193 4.181969 6.837480 4.138595 4.803809 22 C 6.632003 7.218706 1.368586 7.986006 8.492540 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888505 7.715628 1.466494 9.231793 9.083902 25 C 4.525960 4.134931 7.348152 5.119647 4.765486 26 C 9.090188 9.062557 2.502832 10.451131 10.430095 27 C 8.093179 7.501541 2.474532 9.380398 8.865634 28 C 10.282685 10.052190 3.768504 11.633541 11.429613 29 C 9.409115 8.664362 3.750664 10.677792 10.015452 30 C 10.430340 9.878538 4.258801 11.741204 11.246261 31 C 11.773290 11.093275 5.685438 13.068103 12.448821 32 H 2.762544 3.831379 4.305309 3.980932 4.797670 33 H 4.117855 4.453414 3.632032 5.440120 5.703948 34 H 2.948166 4.200643 4.652250 4.234416 5.202573 35 H 4.557081 3.782181 4.045583 5.572175 4.940096 36 H 3.380214 2.937132 5.318561 4.155162 3.786874 37 H 4.559452 4.569074 4.300684 5.513000 5.517436 38 H 3.949046 2.841756 4.896189 4.994365 4.150329 39 H 3.343374 1.079620 6.517734 3.859914 2.142392 40 H 2.146494 3.859172 8.638273 1.078888 3.402966 41 H 3.828962 2.159402 8.837536 3.391557 1.079593 42 H 3.353972 4.695493 7.066786 4.018131 5.210598 43 H 7.544366 8.250336 2.210335 8.890063 9.512599 44 H 5.393434 4.647776 8.085988 5.858482 5.159873 45 H 9.205898 9.448169 2.733119 10.573896 10.793908 46 H 7.340230 6.554594 2.660498 8.578736 7.902904 47 H 11.206775 11.074424 4.640827 12.568409 12.452206 48 H 9.752105 8.752588 4.615231 10.962320 10.065358 21 22 23 24 25 21 C 0.000000 22 C 6.794854 0.000000 23 C 4.761400 8.801248 0.000000 24 C 7.897739 2.531738 9.738489 0.000000 25 C 2.087250 7.657520 5.201908 8.123936 0.000000 26 C 8.912030 3.017551 11.033365 1.399133 9.211113 27 C 8.144845 3.765026 9.693221 1.398743 8.035623 28 C 9.995915 4.397303 12.130001 2.417581 10.092663 29 C 9.316017 4.943855 10.919515 2.418359 9.028053 30 C 10.183252 5.202022 12.082841 2.792499 10.012881 31 C 11.438749 6.605202 13.347844 4.219155 11.126526 32 H 4.767296 4.221140 4.829876 5.677535 5.908267 33 H 3.238136 3.781272 6.088227 4.663593 3.880106 34 H 2.642262 4.407046 5.187304 5.938889 4.126775 35 H 6.316352 4.846944 5.700848 4.826872 6.494389 36 H 5.972329 5.788620 4.296143 6.344581 6.424868 37 H 6.863769 4.692652 5.909356 5.329427 7.510092 38 H 3.744354 5.590725 5.039704 5.600778 3.221236 39 H 4.667698 7.183083 3.362910 7.319400 4.212413 40 H 4.590469 8.503285 2.156440 9.960127 5.817962 41 H 5.634738 9.354096 2.137071 9.741053 5.273035 42 H 1.077113 6.822932 4.896183 8.239792 3.143660 43 H 7.510840 1.076284 9.768627 2.937797 8.441416 44 H 3.128142 8.504654 5.726857 8.733892 1.077067 45 H 8.999066 2.718874 11.276376 2.156665 9.516274 46 H 7.569985 4.027603 8.793637 2.139527 7.359003 47 H 10.825995 5.055029 13.115507 3.397024 10.980413 48 H 9.690951 5.882259 11.071091 3.398115 9.190936 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798886 6.118556 8.060097 7.492985 8.367612 33 H 5.703038 5.019576 6.813385 6.250730 7.054000 34 H 6.926568 6.458908 8.164618 7.770915 8.541766 35 H 6.179486 4.576010 7.105041 5.757873 6.928365 36 H 7.654751 6.269179 8.695748 7.498867 8.631325 37 H 6.517841 5.458046 7.591126 6.698835 7.673543 38 H 6.893548 5.307888 7.760130 6.386395 7.542536 39 H 8.694933 6.927776 9.576782 7.998591 9.270927 40 H 11.122731 10.214127 12.353509 11.538809 12.548568 41 H 11.112803 9.389699 12.037532 10.459810 11.744339 42 H 9.189164 8.640729 10.351862 9.866941 10.664736 43 H 2.907819 4.307815 4.240812 5.305469 5.281128 44 H 9.823854 8.506238 10.604114 9.391096 10.408764 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372373 3.318448 0.000000 34 H 9.911840 2.561015 1.772582 0.000000 35 H 8.163813 3.051389 4.246988 4.686941 0.000000 36 H 9.900560 2.502253 4.720187 4.512601 1.770709 37 H 8.970838 2.478026 4.895066 4.821553 1.768282 38 H 8.715570 4.021781 2.545519 3.482430 3.454948 39 H 10.417543 4.279217 4.488035 4.651783 3.449028 40 H 13.901898 4.516217 6.118419 4.701563 6.455072 41 H 12.882419 5.766748 6.551515 6.203975 5.486522 42 H 11.966173 4.685986 3.630046 2.540458 6.708437 43 H 6.613988 5.154434 4.596491 5.166904 5.905075 44 H 11.435220 6.842523 4.767329 5.174756 7.103103 45 H 4.570224 6.834377 5.857738 6.893441 6.666068 46 H 4.584428 5.546682 4.583385 6.002941 3.685526 47 H 2.667837 8.937479 7.673699 8.976866 8.132727 48 H 2.667356 8.015641 6.771159 8.334061 5.953163 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935824 4.793014 0.000000 39 H 3.063015 4.609914 2.380271 0.000000 40 H 4.976347 6.180876 5.966166 4.938723 0.000000 41 H 4.437155 6.202115 4.704956 2.493162 4.286208 42 H 6.206790 6.988932 4.556949 5.337478 4.234666 43 H 6.830251 5.665616 6.565838 8.234530 9.341554 44 H 7.102227 8.264602 3.738049 4.568021 6.585546 45 H 7.990451 6.771009 7.381313 9.192139 11.158468 46 H 5.410921 4.801507 4.454182 5.926743 9.462285 47 H 9.691125 8.522468 8.767279 10.625005 13.251749 48 H 7.718616 7.074507 6.512854 7.983318 11.879001 41 42 43 44 45 41 H 0.000000 42 H 6.127768 0.000000 43 H 10.392976 7.469426 0.000000 44 H 5.467086 4.156406 9.292244 0.000000 45 H 11.550019 9.156990 2.243612 10.206082 0.000000 46 H 8.379815 8.124946 4.776834 7.802278 4.282164 47 H 13.082072 11.137136 4.688179 11.499419 2.448148 48 H 10.403702 10.326778 6.323736 9.446123 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901100 0.0620183 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3312295317 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2914140563 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 3306 2786. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 1457 486. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000650 -0.000003244 -0.000002005 2 9 0.000000403 -0.000003327 -0.000000826 3 9 0.000000102 0.000000043 -0.000000539 4 8 -0.000000227 0.000001379 0.000000635 5 7 -0.000000568 -0.000001678 0.000002969 6 7 0.000000269 0.000000108 -0.000001388 7 7 -0.000000795 -0.000000141 0.000003975 8 7 -0.000000981 -0.000002199 0.000005113 9 7 -0.000000419 0.000004759 0.000000388 10 6 0.000000003 -0.000000261 0.000000018 11 6 0.000000447 -0.000000639 -0.000001851 12 6 -0.000000150 -0.000001820 0.000001331 13 6 0.000000042 -0.000000209 -0.000000131 14 6 0.000000585 0.000001028 -0.000003090 15 6 0.000000433 -0.000001026 -0.000001736 16 6 0.000000250 -0.000001704 -0.000000571 17 6 -0.000000121 0.000001427 0.000000156 18 6 0.000000359 -0.000000670 -0.000001345 19 6 0.000000246 -0.000001685 -0.000000696 20 6 -0.000000100 0.000001532 0.000000015 21 6 -0.000000577 -0.000002889 0.000003636 22 6 0.000000503 -0.000002484 -0.000001648 23 6 0.000000095 -0.000000037 -0.000000386 24 6 0.000000179 0.000000475 -0.000000977 25 6 -0.000001014 -0.000000556 0.000005140 26 6 0.000000216 -0.000000228 -0.000001015 27 6 -0.000000041 0.000002315 -0.000000577 28 6 0.000000072 0.000000852 -0.000000627 29 6 -0.000000215 0.000003429 -0.000000254 30 6 -0.000000140 0.000002701 -0.000000277 31 6 -0.000000183 0.000003879 0.000000035 32 1 0.000000626 -0.000001803 -0.000002375 33 1 -0.000000243 -0.000001634 0.000001650 34 1 0.000000037 -0.000003147 0.000000791 35 1 0.000000400 0.000002194 -0.000002583 36 1 0.000000591 0.000001339 -0.000003185 37 1 0.000000892 0.000000724 -0.000004421 38 1 -0.000000502 0.000001431 0.000001899 39 1 -0.000000278 0.000002624 0.000000475 40 1 0.000000412 -0.000002892 -0.000001018 41 1 -0.000000238 0.000002790 0.000000240 42 1 -0.000000382 -0.000004176 0.000003061 43 1 0.000000583 -0.000003422 -0.000001681 44 1 -0.000001356 0.000000461 0.000006203 45 1 0.000000398 -0.000001646 -0.000001344 46 1 -0.000000068 0.000002864 -0.000000548 47 1 0.000000143 0.000000309 -0.000000706 48 1 -0.000000336 0.000004849 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006203 RMS 0.000001818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000022 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 54 DE= -9.09D-13 DEPred=-3.31D-12 R= 2.75D-01 Trust test= 2.75D-01 RLast= 3.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00076 0.00234 0.00309 0.00388 0.00639 Eigenvalues --- 0.00795 0.00992 0.01278 0.01411 0.01606 Eigenvalues --- 0.01735 0.01869 0.01927 0.02115 0.02121 Eigenvalues --- 0.02180 0.02185 0.02194 0.02226 0.02230 Eigenvalues --- 0.02236 0.02241 0.02256 0.02268 0.02285 Eigenvalues --- 0.02296 0.02316 0.02320 0.02332 0.02474 Eigenvalues --- 0.02495 0.02539 0.03146 0.03469 0.03957 Eigenvalues --- 0.04938 0.05131 0.05214 0.05316 0.05575 Eigenvalues --- 0.05672 0.05746 0.06029 0.06433 0.06685 Eigenvalues --- 0.07717 0.08303 0.08634 0.09372 0.12718 Eigenvalues --- 0.14788 0.15534 0.15586 0.15983 0.15993 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16018 Eigenvalues --- 0.16036 0.16053 0.16077 0.16558 0.17158 Eigenvalues --- 0.18066 0.19504 0.20549 0.21914 0.22246 Eigenvalues --- 0.22460 0.22862 0.23195 0.23946 0.24010 Eigenvalues --- 0.24254 0.24433 0.24700 0.24973 0.25091 Eigenvalues --- 0.25212 0.25858 0.26238 0.27207 0.27943 Eigenvalues --- 0.28512 0.29514 0.29985 0.30286 0.32033 Eigenvalues --- 0.32549 0.33212 0.33870 0.34693 0.34949 Eigenvalues --- 0.34987 0.35056 0.35286 0.35461 0.35903 Eigenvalues --- 0.35934 0.35957 0.35997 0.36024 0.36071 Eigenvalues --- 0.36158 0.36318 0.36441 0.36519 0.36879 Eigenvalues --- 0.37530 0.41717 0.42073 0.42314 0.42985 Eigenvalues --- 0.43538 0.44918 0.45479 0.46349 0.46904 Eigenvalues --- 0.47056 0.47428 0.48015 0.48167 0.48352 Eigenvalues --- 0.48599 0.49797 0.50014 0.51655 0.52497 Eigenvalues --- 0.53548 0.53841 0.56014 0.57327 0.61723 Eigenvalues --- 0.65512 0.67076 1.28859 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.23168981D-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: 0.57416 0.42584 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001377 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 -0.00000 0.00000 2.53279 R5 2.65791 -0.00000 -0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 -0.00000 -0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 -0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 -0.00000 -0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 -0.00000 -0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 -0.00000 -0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 -0.00000 -0.00000 0.00000 -0.00000 2.19130 R16 2.93563 0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 -0.00000 0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 -0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 -0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 -0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 -0.00000 -0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 0.00000 -0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 -0.00000 -0.00000 0.00000 0.00000 2.62685 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 -0.00000 -0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 -0.00000 -0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 0.00000 0.00000 -0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 0.00000 -0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 -0.00000 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-0.00000 0.00000 0.00000 D114 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D115 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00025 0.00000 -0.00000 0.00000 0.00000 0.00025 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13903 -0.00000 -0.00000 0.00000 -0.00000 3.13903 D120 -0.00116 0.00000 -0.00000 0.00000 0.00000 -0.00116 D121 0.00057 -0.00000 -0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 -0.00000 -0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 -0.00000 -0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.452732D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747130 -1.563760 2.599351 2 9 0 -3.557642 -0.956629 1.729428 3 9 0 -6.923128 -0.957281 -1.513407 4 8 0 -0.782904 0.324097 -1.209757 5 7 0 -2.191452 1.985874 0.816350 6 7 0 1.565469 -1.040960 0.233167 7 7 0 -1.983734 2.729475 -0.291352 8 7 0 -3.807514 3.454267 0.812069 9 7 0 8.668241 0.759138 -1.745511 10 6 0 -1.504159 -0.181150 -0.113047 11 6 0 -0.862869 -1.542492 0.272656 12 6 0 -1.381605 0.814056 1.060328 13 6 0 -2.968662 -0.393862 -0.487143 14 6 0 -0.774666 -2.470205 -0.935769 15 6 0 0.493710 -1.360419 0.886710 16 6 0 -3.929640 -0.773786 0.442628 17 6 0 -3.407234 -0.212302 -1.795936 18 6 0 2.658689 -0.932237 1.061397 19 6 0 -5.260511 -0.969862 0.133246 20 6 0 -4.733911 -0.398498 -2.159672 21 6 0 -3.287275 2.421186 1.450470 22 6 0 2.399403 -1.179302 2.382290 23 6 0 -5.637024 -0.774499 -1.183377 24 6 0 3.956224 -0.572928 0.480102 25 6 0 -2.977928 3.597059 -0.246069 26 6 0 5.120890 -0.526495 1.254032 27 6 0 4.038283 -0.268076 -0.882548 28 6 0 6.333163 -0.183572 0.688085 29 6 0 5.245839 0.075460 -1.460245 30 6 0 6.401982 0.119869 -0.675905 31 6 0 7.652169 0.472705 -1.265726 32 1 0 -1.515925 -1.984386 1.025795 33 1 0 -0.339413 1.116160 1.146265 34 1 0 -1.705989 0.376727 1.999350 35 1 0 -0.102076 -2.047178 -1.677548 36 1 0 -1.756503 -2.606809 -1.385839 37 1 0 -0.393713 -3.443797 -0.632932 38 1 0 -1.027711 1.260009 -1.300205 39 1 0 -2.679609 0.076309 -2.539470 40 1 0 -5.971671 -1.260282 0.890812 41 1 0 -5.066798 -0.256779 -3.176837 42 1 0 -3.654553 1.967353 2.355630 43 1 0 3.074140 -1.158202 3.220545 44 1 0 -3.100062 4.356497 -0.999999 45 1 0 5.085383 -0.764327 2.307551 46 1 0 3.139044 -0.303992 -1.478843 47 1 0 7.227476 -0.151352 1.293091 48 1 0 5.300246 0.309993 -2.513432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433557 0.000000 3 F 8.724417 4.673594 0.000000 4 O 4.518220 4.240076 6.279848 0.000000 5 N 4.941079 3.370239 6.039759 2.975000 0.000000 6 N 2.557699 5.337806 8.666822 3.075754 4.859658 7 N 5.851978 4.488664 6.283566 2.841004 1.350219 8 N 7.008548 4.512204 5.880190 4.799376 2.183541 9 N 9.328327 12.825415 15.687280 9.476309 11.225014 10 C 3.786425 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118849 6.345016 2.384973 3.809213 12 C 3.543178 2.884122 6.361622 2.398289 1.445177 13 C 4.970132 2.361524 4.124132 2.411467 2.822462 14 C 3.954058 4.139944 6.358160 2.807715 4.993380 15 C 1.743190 4.157724 7.805932 2.976997 4.291005 16 C 5.210344 1.351913 3.580603 3.719902 3.282787 17 C 6.197074 3.606222 3.605042 2.741977 3.624105 18 C 2.533414 6.252170 9.921767 4.310577 5.665624 19 C 6.521207 2.334039 2.340068 4.850459 4.315337 20 C 7.351730 4.101246 2.350015 4.127340 4.583234 21 C 5.785858 3.400081 5.780833 4.212656 1.338818 22 C 1.710243 5.996849 10.106203 5.028925 5.791931 23 C 7.462532 3.583495 1.340296 4.976956 4.846703 24 C 3.971303 7.626678 11.067163 5.110734 6.667417 25 C 6.971837 4.997472 6.157334 4.056982 2.084033 26 C 4.692076 8.702180 12.365382 6.453569 7.744283 27 C 4.963276 8.061923 11.001160 4.868427 6.839309 28 C 6.063137 9.975472 13.460106 7.382273 8.797273 29 C 6.277400 9.420218 12.212827 6.039065 8.009112 30 C 6.748278 10.302358 13.394783 7.207585 8.919411 31 C 8.171021 11.690757 14.647372 8.436568 10.174557 32 H 2.788264 2.391651 6.061382 3.296075 4.032762 33 H 3.236356 3.872148 7.397183 2.524854 2.072510 34 H 3.184852 2.297675 6.429431 3.339645 2.055364 35 H 4.387107 4.973703 6.909528 2.511035 5.181750 36 H 4.820567 3.958798 5.425056 3.093397 5.111903 37 H 3.909439 4.666604 7.042106 3.831608 5.900306 38 H 5.131303 4.526887 6.302204 0.971618 2.522098 39 H 6.390605 4.478995 4.486488 2.329597 3.891820 40 H 6.939271 2.573523 2.603335 5.817727 4.983285 41 H 8.299054 5.180616 2.589144 4.749586 5.407647 42 H 5.648271 2.991854 5.848633 4.864015 2.123768 43 H 2.442404 6.800337 11.063275 6.058183 6.587247 44 H 7.925001 5.990698 6.566251 4.655477 3.121625 45 H 4.420937 8.664473 12.603226 6.927692 7.920834 46 H 4.892846 7.454163 10.083417 3.981027 6.239037 47 H 6.759889 10.823938 14.448722 8.405742 9.670121 48 H 7.098054 9.902947 12.329514 6.221292 8.367889 6 7 8 9 10 6 N 0.000000 7 N 5.204626 0.000000 8 N 7.029305 2.251452 0.000000 9 N 7.589788 10.929839 13.017273 0.000000 10 C 3.206517 2.955253 4.401993 10.345375 0.000000 11 C 2.479903 4.452431 5.824903 10.010622 1.553471 12 C 3.579178 2.420420 3.594076 10.434325 1.543458 13 C 4.636369 3.280800 4.147254 11.761394 1.526422 14 C 2.980836 5.377155 6.881313 10.012633 2.539449 15 C 1.295314 4.924712 6.456570 8.845567 2.526196 16 C 5.505586 4.074079 4.245920 12.878059 2.557919 17 C 5.434308 3.597802 4.517260 12.114592 2.540626 18 C 1.375832 6.065489 7.817632 6.845012 4.390074 19 C 6.827082 4.960105 4.705838 14.160837 3.846155 20 C 6.769093 4.564899 4.953105 13.458429 3.829779 21 C 6.084193 2.197318 1.321159 12.486435 3.520830 22 C 2.309396 6.452812 7.903251 7.752071 4.739284 23 C 7.345305 5.140046 5.021092 14.398216 4.310249 24 C 2.448620 6.839890 8.752378 5.378741 5.506459 25 C 6.510248 1.320293 1.352130 12.080371 4.057653 26 C 3.734684 7.966507 9.785612 4.820146 6.773437 27 C 2.820812 6.752741 8.847830 4.820413 5.596280 28 C 4.865488 8.866562 10.774163 3.501954 7.878162 29 C 4.202281 7.789534 9.926880 3.501660 6.887907 30 C 5.056263 8.790799 10.842789 2.586243 7.931865 31 C 6.448704 9.944498 12.022116 1.159586 9.251731 32 H 3.318629 4.916727 5.905591 10.905241 2.132783 33 H 3.019186 2.715386 4.195969 9.467188 2.150701 34 H 3.978904 3.295434 3.911176 11.036071 2.194125 35 H 2.728371 5.317762 7.084798 9.208609 2.809904 36 H 4.013547 5.452106 6.765654 10.960577 2.750908 37 H 3.219029 6.383896 7.831050 10.050945 3.485432 38 H 3.790814 2.022646 4.123563 9.719087 1.926988 39 H 5.191964 3.546486 4.890356 11.396066 2.708411 40 H 7.568955 5.763620 5.188135 15.011838 4.704352 41 H 7.498668 5.171945 5.591871 13.846735 4.699460 42 H 6.387755 3.221642 2.148695 13.043404 3.915945 43 H 3.348770 7.282138 8.627444 7.722168 5.747024 44 H 7.240194 2.096561 2.144317 12.328412 4.891199 45 H 4.095045 8.302612 9.955733 5.620064 7.044250 46 H 2.439312 6.070824 8.223591 5.636788 4.841469 47 H 5.828651 9.780389 11.619074 3.483948 8.844182 48 H 4.828814 7.990487 10.192973 3.483507 7.232080 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053863 0.000000 15 C 1.500173 2.876680 3.848340 2.482303 0.000000 16 C 3.166209 3.065172 1.390071 3.838186 4.484124 17 C 3.538682 3.648949 1.392209 3.573294 4.871563 18 C 3.660040 4.401535 5.861305 4.259336 2.213818 19 C 4.436958 4.368954 2.443201 4.849395 5.816468 20 C 4.712738 4.803815 2.431764 4.633091 6.126479 21 C 4.793300 2.523224 3.432252 5.994418 5.377193 22 C 3.901908 4.474045 6.137319 4.769765 2.429245 23 C 5.049990 5.066193 2.783843 5.155507 6.497266 24 C 4.920035 5.545520 6.994402 5.290148 3.574140 25 C 5.581893 3.464106 3.998206 6.491667 6.157275 26 C 6.148230 6.642065 8.275877 6.582615 4.716053 27 C 5.194221 5.858409 7.019220 5.293079 4.109439 28 C 7.334994 7.787905 9.378131 7.641128 5.960171 29 C 6.552636 7.128943 8.285241 6.557589 5.491146 30 C 7.512741 8.005037 9.386613 7.634153 6.288139 31 C 8.884454 9.334673 10.684530 8.932029 7.696549 32 H 1.090399 2.801876 2.632336 2.152491 2.108865 33 H 2.847038 1.088493 3.444000 4.169691 2.625815 34 H 2.715828 1.085470 2.893233 4.193722 3.015679 35 H 2.153325 4.161708 3.516793 1.086999 2.720664 36 H 2.163783 4.222155 2.678454 1.088682 3.432408 37 H 2.157582 4.687469 3.994210 1.088447 2.727140 38 H 3.217930 2.428216 2.676499 3.756507 3.736838 39 H 3.718751 3.897131 2.125242 3.561656 4.885984 40 H 5.153796 5.039873 3.415774 5.639962 6.466158 41 H 5.587940 5.716721 3.414003 5.323912 6.974932 42 H 4.944824 2.859055 3.758609 6.230487 5.517234 43 H 4.933333 5.330103 7.130682 5.814603 3.485154 44 H 6.436051 4.443752 4.779770 7.212174 7.011276 45 H 6.334670 6.772650 8.533182 6.911535 4.843303 46 H 4.540588 5.304119 6.188345 4.506056 3.702657 47 H 8.272258 8.666168 10.353225 8.624336 6.853510 48 H 7.012701 7.594272 8.542604 6.864625 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619219 6.743744 0.000000 19 C 1.380356 2.780337 7.973495 0.000000 20 C 2.749484 1.388180 8.081503 2.420999 0.000000 21 C 3.411191 4.181961 6.837494 4.138592 4.803800 22 C 6.632007 7.218704 1.368586 7.986010 8.492540 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888510 7.715628 1.466494 9.231797 9.083901 25 C 4.525963 4.134927 7.348159 5.119651 4.765482 26 C 9.090194 9.062556 2.502832 10.451136 10.430094 27 C 8.093184 7.501541 2.474532 9.380401 8.865633 28 C 10.282691 10.052191 3.768504 11.633546 11.429612 29 C 9.409121 8.664363 3.750664 10.677795 10.015450 30 C 10.430347 9.878539 4.258801 11.741209 11.246260 31 C 11.773297 11.093276 5.685438 13.068108 12.448819 32 H 2.762545 3.831383 4.305309 3.980934 4.797674 33 H 4.117855 4.453413 3.632044 5.440120 5.703948 34 H 2.948166 4.200641 4.652264 4.234415 5.202571 35 H 4.557074 3.782177 4.045581 5.572167 4.940090 36 H 3.380205 2.937134 5.318559 4.155152 3.786873 37 H 4.559448 4.569075 4.300679 5.512995 5.517436 38 H 3.949048 2.841756 4.896187 4.994367 4.150330 39 H 3.343374 1.079620 6.517732 3.859914 2.142392 40 H 2.146494 3.859172 8.638277 1.078888 3.402966 41 H 3.828962 2.159402 8.837534 3.391557 1.079593 42 H 3.353966 4.695483 7.066802 4.018124 5.210586 43 H 7.544370 8.250334 2.210335 8.890067 9.512599 44 H 5.393438 4.647773 8.085993 5.858488 5.159872 45 H 9.205904 9.448168 2.733119 10.573901 10.793908 46 H 7.340235 6.554595 2.660498 8.578738 7.902903 47 H 11.206781 11.074424 4.640827 12.568414 12.452206 48 H 9.752110 8.752588 4.615231 10.962323 10.065356 21 22 23 24 25 21 C 0.000000 22 C 6.794859 0.000000 23 C 4.761393 8.801250 0.000000 24 C 7.897760 2.531738 9.738490 0.000000 25 C 2.087250 7.657518 5.201908 8.123950 0.000000 26 C 8.912051 3.017551 11.033367 1.399133 9.211127 27 C 8.144870 3.765026 9.693221 1.398743 8.035645 28 C 9.995941 4.397303 12.130002 2.417581 10.092682 29 C 9.316047 4.943855 10.919515 2.418359 9.028080 30 C 10.183282 5.202022 12.082842 2.792499 10.012907 31 C 11.438782 6.605202 13.347845 4.219156 11.126556 32 H 4.767294 4.221141 4.829879 5.677535 5.908267 33 H 3.238137 3.781271 6.088227 4.663612 3.880105 34 H 2.642262 4.407053 5.187303 5.938907 4.126775 35 H 6.316349 4.846946 5.700840 4.826868 6.494387 36 H 5.972323 5.788620 4.296137 6.344577 6.424868 37 H 6.863766 4.692653 5.909353 5.329417 7.510091 38 H 3.744352 5.590717 5.039706 5.600782 3.221234 39 H 4.667689 7.183080 3.362910 7.319398 4.212406 40 H 4.590468 8.503290 2.156440 9.960132 5.817968 41 H 5.634728 9.354095 2.137071 9.741050 5.273030 42 H 1.077113 6.822942 4.896173 8.239815 3.143660 43 H 7.510845 1.076284 9.768630 2.937797 8.441412 44 H 3.128142 8.504650 5.726859 8.733905 1.077067 45 H 8.999083 2.718874 11.276378 2.156665 9.516283 46 H 7.570010 4.027603 8.793637 2.139527 7.359027 47 H 10.826021 5.055030 13.115509 3.397024 10.980431 48 H 9.690984 5.882259 11.071090 3.398115 9.190968 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798886 6.118555 8.060097 7.492984 8.367611 33 H 5.703055 5.019603 6.813406 6.250759 7.054027 34 H 6.926586 6.458930 8.164639 7.770939 8.541789 35 H 6.179483 4.576002 7.105037 5.757864 6.928358 36 H 7.654748 6.269172 8.695743 7.498860 8.631318 37 H 6.517832 5.458031 7.591114 6.698818 7.673528 38 H 6.893549 5.307898 7.760135 6.386408 7.542546 39 H 8.694930 6.927775 9.576780 7.998591 9.270925 40 H 11.122737 10.214131 12.353516 11.538813 12.548574 41 H 11.112800 9.389696 12.037529 10.459806 11.744336 42 H 9.189189 8.640756 10.351892 9.866972 10.664768 43 H 2.907819 4.307815 4.240813 5.305469 5.281129 44 H 9.823865 8.506259 10.604131 9.391122 10.408789 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372402 3.318445 0.000000 34 H 9.911865 2.561013 1.772582 0.000000 35 H 8.163805 3.051389 4.246993 4.686943 0.000000 36 H 9.900553 2.502253 4.720189 4.512598 1.770709 37 H 8.970821 2.478026 4.895068 4.821553 1.768282 38 H 8.715581 4.021781 2.545518 3.482429 3.454949 39 H 10.417542 4.279222 4.488034 4.651781 3.449026 40 H 13.901904 4.516218 6.118420 4.701563 6.455062 41 H 12.882415 5.766753 6.551514 6.203972 5.486516 42 H 11.966209 4.685982 3.630048 2.540458 6.708433 43 H 6.613988 5.154435 4.596488 5.166910 5.905077 44 H 11.435249 6.842524 4.767328 5.174757 7.103101 45 H 4.570224 6.834377 5.857749 6.893456 6.666067 46 H 4.584428 5.546681 4.583414 6.002962 3.685517 47 H 2.667837 8.937478 7.673718 8.976886 8.132723 48 H 2.667356 8.015640 6.771191 8.334086 5.953153 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935829 4.793015 0.000000 39 H 3.063022 4.609919 2.380270 0.000000 40 H 4.976336 6.180870 5.966168 4.938723 0.000000 41 H 4.437157 6.202117 4.704956 2.493162 4.286208 42 H 6.206781 6.988928 4.556946 5.337468 4.234661 43 H 6.830252 5.665618 6.565829 8.234525 9.341561 44 H 7.102228 8.264602 3.738048 4.568015 6.585553 45 H 7.990449 6.771004 7.381311 9.192136 11.158475 46 H 5.410914 4.801491 4.454196 5.926742 9.462287 47 H 9.691120 8.522457 8.767283 10.625003 13.251756 48 H 7.718608 7.074489 6.512871 7.983318 11.879005 41 42 43 44 45 41 H 0.000000 42 H 6.127755 0.000000 43 H 10.392975 7.469436 0.000000 44 H 5.467082 4.156406 9.292237 0.000000 45 H 11.550017 9.157012 2.243612 10.206088 0.000000 46 H 8.379812 8.124971 4.776834 7.802300 4.282164 47 H 13.082069 11.137166 4.688180 11.499435 2.448148 48 H 10.403698 10.326811 6.323736 9.446155 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901103 0.0620181 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3308327203 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2910172429 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3041. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3570 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3041. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 1457 486. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 2 cycles NFock= 2 Conv=0.10D-07 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003281 -0.000002040 2 9 0.000000394 -0.000003299 -0.000000828 3 9 0.000000095 0.000000052 -0.000000525 4 8 -0.000000231 0.000001388 0.000000620 5 7 -0.000000594 -0.000001688 0.000002999 6 7 0.000000294 0.000000154 -0.000001392 7 7 -0.000000866 -0.000000281 0.000003971 8 7 -0.000000967 -0.000002137 0.000005144 9 7 -0.000000503 0.000004763 0.000000422 10 6 0.000000002 -0.000000318 0.000000075 11 6 0.000000398 -0.000000564 -0.000001862 12 6 -0.000000195 -0.000001782 0.000001366 13 6 0.000000009 -0.000000208 -0.000000141 14 6 0.000000598 0.000001016 -0.000003092 15 6 0.000000453 -0.000001066 -0.000001717 16 6 0.000000245 -0.000001699 -0.000000599 17 6 -0.000000088 0.000001399 0.000000205 18 6 0.000000311 -0.000000663 -0.000001363 19 6 0.000000280 -0.000001661 -0.000000673 20 6 -0.000000097 0.000001524 0.000000002 21 6 -0.000000440 -0.000002952 0.000003652 22 6 0.000000536 -0.000002521 -0.000001629 23 6 0.000000070 -0.000000030 -0.000000390 24 6 0.000000210 0.000000481 -0.000000998 25 6 -0.000001037 -0.000000481 0.000005096 26 6 0.000000172 -0.000000250 -0.000001025 27 6 -0.000000068 0.000002299 -0.000000535 28 6 0.000000061 0.000000827 -0.000000478 29 6 -0.000000359 0.000003419 -0.000000319 30 6 -0.000000252 0.000002686 -0.000000221 31 6 0.000000139 0.000003952 -0.000000099 32 1 0.000000630 -0.000001801 -0.000002374 33 1 -0.000000256 -0.000001631 0.000001645 34 1 0.000000063 -0.000003138 0.000000742 35 1 0.000000401 0.000002194 -0.000002579 36 1 0.000000597 0.000001341 -0.000003181 37 1 0.000000894 0.000000720 -0.000004419 38 1 -0.000000490 0.000001431 0.000001888 39 1 -0.000000277 0.000002597 0.000000463 40 1 0.000000402 -0.000002873 -0.000001019 41 1 -0.000000242 0.000002780 0.000000223 42 1 -0.000000366 -0.000004149 0.000003055 43 1 0.000000589 -0.000003425 -0.000001692 44 1 -0.000001364 0.000000464 0.000006184 45 1 0.000000402 -0.000001641 -0.000001352 46 1 -0.000000057 0.000002857 -0.000000547 47 1 0.000000171 0.000000327 -0.000000713 48 1 -0.000000314 0.000004868 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006184 RMS 0.000001818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000347 RMS 0.000000046 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= -9.55D-12 DEPred=-3.45D-12 R= 2.77D+00 Trust test= 2.77D+00 RLast= 3.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00078 0.00229 0.00371 0.00420 0.00639 Eigenvalues --- 0.00791 0.00985 0.01251 0.01412 0.01607 Eigenvalues --- 0.01722 0.01872 0.01940 0.02117 0.02121 Eigenvalues --- 0.02180 0.02182 0.02196 0.02224 0.02230 Eigenvalues --- 0.02239 0.02241 0.02256 0.02268 0.02284 Eigenvalues --- 0.02298 0.02316 0.02320 0.02333 0.02462 Eigenvalues --- 0.02514 0.02539 0.03161 0.03473 0.03962 Eigenvalues --- 0.04940 0.05119 0.05208 0.05300 0.05573 Eigenvalues --- 0.05671 0.05745 0.06025 0.06445 0.06659 Eigenvalues --- 0.07649 0.08292 0.08583 0.09364 0.12674 Eigenvalues --- 0.14703 0.15449 0.15594 0.15983 0.15991 Eigenvalues --- 0.16001 0.16001 0.16003 0.16009 0.16015 Eigenvalues --- 0.16023 0.16049 0.16075 0.16495 0.17154 Eigenvalues --- 0.18095 0.19485 0.20680 0.21891 0.22181 Eigenvalues --- 0.22474 0.22833 0.23111 0.23892 0.24000 Eigenvalues --- 0.24269 0.24426 0.24700 0.24972 0.25098 Eigenvalues --- 0.25207 0.25851 0.26225 0.27201 0.27960 Eigenvalues --- 0.28470 0.29512 0.30055 0.30213 0.32134 Eigenvalues --- 0.32542 0.33142 0.33841 0.34692 0.34950 Eigenvalues --- 0.34987 0.35055 0.35281 0.35468 0.35897 Eigenvalues --- 0.35933 0.35953 0.35997 0.36023 0.36073 Eigenvalues --- 0.36154 0.36311 0.36442 0.36513 0.36851 Eigenvalues --- 0.37535 0.41607 0.42069 0.42318 0.42992 Eigenvalues --- 0.43546 0.44928 0.45465 0.46348 0.46732 Eigenvalues --- 0.47040 0.47432 0.47944 0.48154 0.48361 Eigenvalues --- 0.48585 0.49798 0.49823 0.51622 0.52534 Eigenvalues --- 0.53525 0.53852 0.55982 0.57351 0.61859 Eigenvalues --- 0.65499 0.67145 1.28783 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-4.03442678D-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= 7.84941995D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004833 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 -0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 -0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 -0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 -0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 -0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 -0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 -0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 -0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 -0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 -0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 -0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 -0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 -0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 0.00000 0.00000 0.00000 0.00000 2.64378 R48 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 0.00000 0.00000 0.00000 0.00000 1.56033 A2 1.86440 0.00000 0.00000 0.00000 0.00000 1.86440 A3 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A4 1.91285 0.00000 0.00000 -0.00000 -0.00000 1.91285 A5 2.26836 0.00000 0.00000 0.00000 0.00000 2.26836 A6 1.95327 -0.00000 0.00000 -0.00000 -0.00000 1.95327 A7 1.79047 0.00000 0.00000 0.00000 0.00000 1.79047 A8 1.79172 -0.00000 0.00000 -0.00000 -0.00000 1.79172 A9 1.87203 -0.00000 0.00000 0.00000 0.00000 1.87204 A10 1.89699 -0.00000 0.00000 -0.00000 -0.00000 1.89699 A11 1.92939 -0.00000 0.00000 -0.00000 -0.00000 1.92939 A12 1.92145 0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91219 0.00000 0.00000 -0.00000 -0.00000 1.91218 A14 1.93088 0.00000 0.00000 0.00000 0.00000 1.93088 A15 1.93906 -0.00000 0.00000 0.00000 0.00000 1.93906 A16 1.94826 -0.00000 0.00000 0.00000 0.00000 1.94826 A17 1.85396 0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92373 0.00000 0.00000 -0.00000 -0.00000 1.92373 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.88394 -0.00000 0.00000 -0.00000 -0.00000 1.88394 A21 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A22 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A23 1.88101 -0.00000 0.00000 0.00000 0.00000 1.88101 A24 1.89126 -0.00000 0.00000 -0.00000 -0.00000 1.89125 A25 1.95427 0.00000 0.00000 0.00000 0.00000 1.95428 A26 1.90673 0.00000 0.00000 0.00000 0.00000 1.90673 A27 2.13819 0.00000 0.00000 -0.00000 -0.00000 2.13819 A28 2.11118 -0.00000 0.00000 0.00000 0.00000 2.11118 A29 2.03382 0.00000 0.00000 -0.00000 -0.00000 2.03382 A30 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A31 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 A32 1.92164 0.00000 0.00000 -0.00000 -0.00000 1.92164 A33 1.90154 -0.00000 0.00000 -0.00000 -0.00000 1.90154 A34 1.89801 -0.00000 0.00000 0.00000 0.00000 1.89801 A35 1.89487 -0.00000 0.00000 -0.00000 -0.00000 1.89487 A36 1.98688 0.00000 0.00000 0.00000 0.00000 1.98688 A37 2.11701 -0.00000 0.00000 -0.00000 -0.00000 2.11701 A38 2.17928 0.00000 0.00000 -0.00000 -0.00000 2.17928 A39 2.07532 -0.00000 0.00000 -0.00000 -0.00000 2.07532 A40 2.04815 -0.00000 0.00000 0.00000 0.00000 2.04815 A41 2.15969 0.00000 0.00000 0.00000 0.00000 2.15969 A42 2.12927 0.00000 0.00000 -0.00000 -0.00000 2.12927 A43 2.06007 0.00000 0.00000 0.00000 0.00000 2.06007 A44 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A45 2.00006 0.00000 0.00000 0.00000 0.00000 2.00006 A46 2.07577 0.00000 0.00000 -0.00000 -0.00000 2.07577 A47 2.20735 -0.00000 0.00000 0.00000 0.00000 2.20735 A48 2.04396 0.00000 0.00000 -0.00000 -0.00000 2.04396 A49 2.11342 0.00000 0.00000 0.00000 0.00000 2.11342 A50 2.12580 -0.00000 0.00000 -0.00000 -0.00000 2.12580 A51 2.06677 -0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12228 0.00000 0.00000 -0.00000 -0.00000 2.12228 A53 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A54 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A55 2.14138 0.00000 0.00000 -0.00000 -0.00000 2.14138 A56 2.21589 -0.00000 0.00000 0.00000 0.00000 2.21589 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10740 0.00000 0.00000 0.00000 0.00000 2.10740 A59 2.25156 -0.00000 0.00000 -0.00000 -0.00000 2.25156 A60 2.06724 0.00000 0.00000 -0.00000 -0.00000 2.06724 A61 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A62 2.13285 -0.00000 0.00000 -0.00000 -0.00000 2.13285 A63 2.12396 -0.00000 0.00000 0.00000 0.00000 2.12396 A64 2.08457 0.00000 0.00000 -0.00000 -0.00000 2.08456 A65 2.07466 0.00000 0.00000 0.00000 0.00000 2.07466 A66 2.00363 -0.00000 0.00000 -0.00000 -0.00000 2.00363 A67 2.12317 0.00000 0.00000 0.00000 0.00000 2.12317 A68 2.15637 0.00000 0.00000 0.00000 0.00000 2.15637 A69 2.10857 0.00000 0.00000 -0.00000 -0.00000 2.10857 A70 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A71 2.07486 -0.00000 0.00000 0.00000 0.00000 2.07486 A72 2.10908 0.00000 0.00000 -0.00000 -0.00000 2.10908 A73 2.07370 0.00000 0.00000 -0.00000 -0.00000 2.07370 A74 2.10040 -0.00000 0.00000 0.00000 0.00000 2.10040 A75 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A76 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A77 2.09308 -0.00000 0.00000 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1.06462 0.00000 0.00000 0.00000 0.00000 1.06462 D12 3.13166 0.00000 0.00000 0.00000 0.00000 3.13166 D13 1.97131 0.00000 0.00000 0.00000 0.00000 1.97131 D14 -2.23601 0.00000 0.00000 -0.00000 -0.00000 -2.23601 D15 -0.16897 0.00000 0.00000 0.00000 0.00000 -0.16897 D16 -0.02078 -0.00000 0.00000 -0.00000 -0.00000 -0.02078 D17 3.12736 0.00000 0.00000 -0.00000 -0.00000 3.12736 D18 -3.01615 -0.00000 0.00000 0.00000 0.00000 -3.01615 D19 0.13199 0.00000 0.00000 0.00000 0.00000 0.13199 D20 -0.00466 -0.00000 0.00000 0.00000 0.00000 -0.00466 D21 3.13141 -0.00000 0.00000 -0.00000 -0.00000 3.13141 D22 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D23 -3.13929 0.00000 0.00000 0.00000 0.00000 -3.13929 D24 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00381 D25 3.13251 0.00000 0.00000 0.00000 0.00000 3.13251 D26 0.01703 0.00000 0.00000 0.00000 0.00000 0.01703 D27 -3.13146 -0.00000 0.00000 0.00000 0.00000 -3.13146 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13887 D30 -0.92594 0.00000 0.00000 0.00001 0.00001 -0.92593 D31 1.22906 0.00000 0.00000 0.00001 0.00001 1.22907 D32 -3.00478 0.00000 0.00000 0.00001 0.00001 -3.00477 D33 -2.98709 0.00000 0.00000 0.00001 0.00001 -2.98707 D34 -0.83209 0.00000 0.00000 0.00001 0.00001 -0.83207 D35 1.21726 0.00000 0.00000 0.00001 0.00001 1.21727 D36 1.16892 0.00000 0.00000 0.00001 0.00001 1.16893 D37 -2.95926 0.00000 0.00000 0.00001 0.00001 -2.95925 D38 -0.90992 0.00000 0.00000 0.00001 0.00001 -0.90991 D39 1.28790 0.00000 0.00000 0.00000 0.00000 1.28790 D40 -0.79426 0.00000 0.00000 0.00000 0.00000 -0.79425 D41 -2.89843 0.00000 0.00000 0.00000 0.00000 -2.89843 D42 -2.94960 -0.00000 0.00000 0.00000 0.00000 -2.94960 D43 1.25144 -0.00000 0.00000 0.00000 0.00000 1.25144 D44 -0.85274 -0.00000 0.00000 0.00000 0.00000 -0.85273 D45 -0.83355 0.00000 0.00000 0.00000 0.00000 -0.83355 D46 -2.91570 0.00000 0.00000 0.00000 0.00000 -2.91570 D47 1.26331 0.00000 0.00000 0.00000 0.00000 1.26331 D48 -3.04025 0.00000 0.00000 0.00001 0.00001 -3.04024 D49 0.10093 0.00000 0.00000 0.00001 0.00001 0.10094 D50 1.18349 0.00000 0.00000 0.00001 0.00001 1.18350 D51 -1.95851 0.00000 0.00000 0.00001 0.00001 -1.95850 D52 -0.93802 0.00000 0.00000 0.00001 0.00001 -0.93802 D53 2.20316 0.00000 0.00000 0.00001 0.00001 2.20316 D54 1.12637 -0.00000 0.00000 0.00000 0.00000 1.12637 D55 -0.97307 -0.00000 0.00000 0.00000 0.00000 -0.97306 D56 -3.06703 -0.00000 0.00000 0.00000 0.00000 -3.06703 D57 -1.04260 -0.00000 0.00000 0.00000 0.00000 -1.04260 D58 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14115 D59 1.04718 -0.00000 0.00000 0.00000 0.00000 1.04718 D60 -3.11349 0.00000 0.00000 0.00000 0.00000 -3.11348 D61 1.07026 0.00000 0.00000 0.00000 0.00000 1.07027 D62 -1.02371 0.00000 0.00000 0.00000 0.00000 -1.02370 D63 1.84451 0.00000 0.00000 0.00003 0.00003 1.84453 D64 -1.29117 0.00000 0.00000 0.00003 0.00003 -1.29115 D65 -2.27502 0.00000 0.00000 0.00003 0.00003 -2.27499 D66 0.87249 0.00000 0.00000 0.00003 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0.00000 0.00000 0.00000 0.00222 D104 -3.13416 -0.00000 0.00000 0.00000 0.00000 -3.13415 D105 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D106 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D107 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D108 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D109 -0.00167 0.00000 0.00000 -0.00000 -0.00000 -0.00167 D110 -3.14043 -0.00000 0.00000 0.00000 0.00000 -3.14043 D111 3.13478 0.00000 0.00000 -0.00000 -0.00000 3.13478 D112 -0.00398 0.00000 0.00000 -0.00000 -0.00000 -0.00398 D113 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D114 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D115 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13903 0.00000 0.00000 -0.00000 -0.00000 3.13902 D120 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D121 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 0.00000 -0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000289 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.714796D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747126 -1.563815 2.599347 2 9 0 -3.557633 -0.956588 1.729444 3 9 0 -6.923143 -0.957259 -1.513367 4 8 0 -0.782903 0.324059 -1.209782 5 7 0 -2.191416 1.985876 0.816318 6 7 0 1.565459 -1.040971 0.233171 7 7 0 -1.983703 2.729459 -0.291397 8 7 0 -3.807463 3.454285 0.812035 9 7 0 8.668211 0.759231 -1.745484 10 6 0 -1.504154 -0.181167 -0.113060 11 6 0 -0.862877 -1.542511 0.272656 12 6 0 -1.381578 0.814052 1.060302 13 6 0 -2.968662 -0.393868 -0.487142 14 6 0 -0.774680 -2.470235 -0.935761 15 6 0 0.493703 -1.360445 0.886710 16 6 0 -3.929638 -0.773764 0.442644 17 6 0 -3.407242 -0.212329 -1.795934 18 6 0 2.658681 -0.932260 1.061400 19 6 0 -5.260514 -0.969829 0.133274 20 6 0 -4.733923 -0.398516 -2.159658 21 6 0 -3.287227 2.421208 1.450444 22 6 0 2.399398 -1.179349 2.382289 23 6 0 -5.637034 -0.774486 -1.183350 24 6 0 3.956212 -0.572930 0.480110 25 6 0 -2.977888 3.597053 -0.246114 26 6 0 5.120887 -0.526547 1.254030 27 6 0 4.038257 -0.268006 -0.882524 28 6 0 6.333156 -0.183600 0.688088 29 6 0 5.245808 0.075555 -1.460217 30 6 0 6.401960 0.119916 -0.675887 31 6 0 7.652143 0.472777 -1.265703 32 1 0 -1.515937 -1.984393 1.025798 33 1 0 -0.339382 1.116145 1.146223 34 1 0 -1.705957 0.376738 1.999334 35 1 0 -0.102081 -2.047221 -1.677541 36 1 0 -1.756517 -2.606831 -1.385835 37 1 0 -0.393739 -3.443829 -0.632915 38 1 0 -1.027702 1.259972 -1.300239 39 1 0 -2.679618 0.076259 -2.539479 40 1 0 -5.971672 -1.260226 0.890851 41 1 0 -5.066815 -0.256813 -3.176824 42 1 0 -3.654499 1.967390 2.355615 43 1 0 3.074136 -1.158259 3.220544 44 1 0 -3.100023 4.356483 -1.000053 45 1 0 5.085391 -0.764439 2.307535 46 1 0 3.139010 -0.303884 -1.478811 47 1 0 7.227476 -0.151420 1.293084 48 1 0 5.300204 0.310146 -2.513391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433554 0.000000 3 F 8.724411 4.673594 0.000000 4 O 4.518243 4.240074 6.279847 0.000000 5 N 4.941106 3.370228 6.039761 2.975000 0.000000 6 N 2.557699 5.337792 8.666820 3.075748 4.859627 7 N 5.852011 4.488651 6.283563 2.841004 1.350219 8 N 7.008573 4.512189 5.880194 4.799377 2.183541 9 N 9.328327 12.825381 15.687272 9.476281 11.224927 10 C 3.786440 2.865811 5.650541 1.406505 2.456043 11 C 2.829498 3.118853 6.345015 2.384974 3.809212 12 C 3.543203 2.884116 6.361623 2.398289 1.445177 13 C 4.970138 2.361523 4.124132 2.411466 2.822464 14 C 3.954046 4.139961 6.358170 2.807710 4.993380 15 C 1.743189 4.157718 7.805929 2.977004 4.291000 16 C 5.210343 1.351913 3.580603 3.719901 3.282782 17 C 6.197079 3.606221 3.605042 2.741977 3.624113 18 C 2.533413 6.252154 9.921764 4.310581 5.665600 19 C 6.521202 2.334039 2.340068 4.850458 4.315333 20 C 7.351731 4.101246 2.350015 4.127339 4.583241 21 C 5.785878 3.400068 5.780839 4.212657 1.338818 22 C 1.710243 5.996836 10.106198 5.028942 5.791933 23 C 7.462529 3.583495 1.340296 4.976955 4.846705 24 C 3.971303 7.626656 11.067159 5.110727 6.667372 25 C 6.971868 4.997457 6.157332 4.056982 2.084033 26 C 4.692077 8.702164 12.365381 6.453576 7.744265 27 C 4.963274 8.061890 11.001151 4.868391 6.839216 28 C 6.063137 9.975451 13.460104 7.382271 8.797238 29 C 6.277399 9.420182 12.212817 6.039026 8.009010 30 C 6.748278 10.302328 13.394777 7.207564 8.919338 31 C 8.171021 11.690725 14.647365 8.436543 10.174475 32 H 2.788261 2.391657 6.061372 3.296074 4.032765 33 H 3.236395 3.872145 7.397184 2.524851 2.072510 34 H 3.184867 2.297673 6.429436 3.339645 2.055364 35 H 4.387095 4.973717 6.909547 2.511033 5.181749 36 H 4.820558 3.958823 5.425069 3.093385 5.111905 37 H 3.909417 4.666619 7.042112 3.831605 5.900306 38 H 5.131331 4.526883 6.302203 0.971618 2.522099 39 H 6.390614 4.478994 4.486488 2.329597 3.891831 40 H 6.939264 2.573523 2.603334 5.817726 4.983279 41 H 8.299055 5.180616 2.589144 4.749585 5.407656 42 H 5.648285 2.991842 5.848643 4.864016 2.123768 43 H 2.442404 6.800324 11.063268 6.058202 6.587255 44 H 7.925034 5.990683 6.566246 4.655477 3.121626 45 H 4.420938 8.664465 12.603227 6.927714 7.920851 46 H 4.892842 7.454123 10.083403 3.980967 6.238915 47 H 6.759890 10.823921 14.448722 8.405748 9.670102 48 H 7.098052 9.902906 12.329500 6.221237 8.367760 6 7 8 9 10 6 N 0.000000 7 N 5.204600 0.000000 8 N 7.029275 2.251451 0.000000 9 N 7.589788 10.929750 13.017168 0.000000 10 C 3.206504 2.955252 4.401993 10.345345 0.000000 11 C 2.479903 4.452430 5.824902 10.010621 1.553470 12 C 3.579146 2.420419 3.594076 10.434256 1.543458 13 C 4.636362 3.280798 4.147256 11.761372 1.526422 14 C 2.980847 5.377152 6.881316 10.012656 2.539450 15 C 1.295314 4.924712 6.456564 8.845567 2.526196 16 C 5.505577 4.074070 4.245913 12.878034 2.557919 17 C 5.434305 3.597806 4.517271 12.114579 2.540626 18 C 1.375832 6.065474 7.817606 6.845012 4.390067 19 C 6.827075 4.960098 4.705832 14.160818 3.846155 20 C 6.769091 4.564902 4.953116 13.458421 3.829779 21 C 6.084160 2.197318 1.321159 12.486337 3.520831 22 C 2.309397 6.452825 7.903252 7.752072 4.739289 23 C 7.345302 5.140043 5.021095 14.398205 4.310249 24 C 2.448619 6.839852 8.752330 5.378741 5.506444 25 C 6.510222 1.320293 1.352131 12.080272 4.057652 26 C 3.734682 7.966500 9.785592 4.820147 6.773433 27 C 2.820812 6.752646 8.847729 4.820413 5.596243 28 C 4.865487 8.866535 10.774123 3.501954 7.878152 29 C 4.202280 7.789428 9.926765 3.501661 6.887869 30 C 5.056262 8.790728 10.842705 2.586243 7.931839 31 C 6.448703 9.944416 12.022019 1.159586 9.251703 32 H 3.318630 4.916727 5.905591 10.905243 2.132782 33 H 3.019145 2.715386 4.195970 9.467106 2.150699 34 H 3.978869 3.295434 3.911176 11.036001 2.194126 35 H 2.728379 5.317760 7.084801 9.208627 2.809905 36 H 4.013555 5.452101 6.765659 10.960596 2.750907 37 H 3.219051 6.383894 7.831051 10.050992 3.485432 38 H 3.790801 2.022645 4.123565 9.719038 1.926988 39 H 5.191962 3.546497 4.890372 11.396056 2.708411 40 H 7.568948 5.763609 5.188123 15.011817 4.704352 41 H 7.498668 5.171952 5.591888 13.846732 4.699459 42 H 6.387720 3.221642 2.148695 13.043306 3.915946 43 H 3.348770 7.282157 8.627449 7.722168 5.747031 44 H 7.240170 2.096561 2.144317 12.328309 4.891198 45 H 4.095042 8.302642 9.955752 5.620065 7.044259 46 H 2.439311 6.070693 8.223460 5.636789 4.841416 47 H 5.828649 9.780382 11.619053 3.483949 8.844179 48 H 4.828813 7.990347 10.192824 3.483507 7.232031 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516148 2.524379 0.000000 14 C 1.526015 3.890904 3.053869 0.000000 15 C 1.500173 2.876673 3.848338 2.482303 0.000000 16 C 3.166211 3.065170 1.390071 3.838200 4.484120 17 C 3.538678 3.648953 1.392209 3.573293 4.871562 18 C 3.660040 4.401511 5.861300 4.259341 2.213818 19 C 4.436959 4.368954 2.443201 4.849409 5.816465 20 C 4.712735 4.803819 2.431764 4.633093 6.126478 21 C 4.793300 2.523224 3.432255 5.994421 5.377185 22 C 3.901907 4.474045 6.137319 4.769761 2.429245 23 C 5.049989 5.066195 2.783843 5.155517 6.497263 24 C 4.920035 5.545479 6.994392 5.290160 3.574139 25 C 5.581891 3.464105 3.998204 6.491666 6.157274 26 C 6.148228 6.642047 8.275874 6.582615 4.716052 27 C 5.194220 5.858331 7.019194 5.293110 4.109438 28 C 7.334992 7.787874 9.378123 7.641133 5.960170 29 C 6.552635 7.128860 8.285213 6.557620 5.491144 30 C 7.512739 8.004976 9.386595 7.634171 6.288138 31 C 8.884453 9.334607 10.684509 8.932051 7.696548 32 H 1.090399 2.801881 2.632331 2.152491 2.108864 33 H 2.847037 1.088493 3.444000 4.169685 2.625810 34 H 2.715827 1.085470 2.893237 4.193724 3.015666 35 H 2.153325 4.161704 3.516804 1.086999 2.720662 36 H 2.163783 4.222156 2.678460 1.088682 3.432408 37 H 2.157582 4.687468 3.994213 1.088447 2.727141 38 H 3.217930 2.428215 2.676498 3.756502 3.736844 39 H 3.718745 3.897136 2.125242 3.561647 4.885985 40 H 5.153799 5.039871 3.415774 5.639980 6.466153 41 H 5.587935 5.716726 3.414003 5.323910 6.974931 42 H 4.944823 2.859055 3.758614 6.230492 5.517223 43 H 4.933332 5.330107 7.130683 5.814597 3.485154 44 H 6.436049 4.443752 4.779767 7.212172 7.011276 45 H 6.334668 6.772659 8.533189 6.911522 4.843301 46 H 4.540587 5.304017 6.188309 4.506101 3.702656 47 H 8.272256 8.666149 10.353223 8.624335 6.853509 48 H 7.012700 7.594170 8.542569 6.864667 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619209 6.743743 0.000000 19 C 1.380356 2.780337 7.973486 0.000000 20 C 2.749484 1.388180 8.081503 2.420999 0.000000 21 C 3.411187 4.181972 6.837465 4.138590 4.803812 22 C 6.632000 7.218708 1.368586 7.986002 8.492541 23 C 2.357765 2.379759 8.595503 1.383266 1.382079 24 C 7.888496 7.715624 1.466493 9.231785 9.083899 25 C 4.525954 4.134934 7.348141 5.119642 4.765489 26 C 9.090185 9.062560 2.502832 10.451129 10.430097 27 C 8.093159 7.501524 2.474531 9.380381 8.865621 28 C 10.282679 10.052191 3.768504 11.633536 11.429614 29 C 9.409094 8.664344 3.750663 10.677774 10.015438 30 C 10.430326 9.878529 4.258800 11.741192 11.246254 31 C 11.773274 11.093264 5.685438 13.068090 12.448812 32 H 2.762543 3.831373 4.305309 3.980929 4.797663 33 H 4.117854 4.453414 3.632016 5.440119 5.703949 34 H 2.948168 4.200646 4.652232 4.234418 5.202577 35 H 4.557090 3.782186 4.045583 5.572186 4.940103 36 H 3.380226 2.937127 5.318563 4.155174 3.786873 37 H 4.559458 4.569070 4.300691 5.513005 5.517433 38 H 3.949045 2.841759 4.896186 4.994365 4.150332 39 H 3.343374 1.079620 6.517735 3.859914 2.142392 40 H 2.146494 3.859172 8.638266 1.078888 3.402966 41 H 3.828962 2.159402 8.837536 3.391557 1.079593 42 H 3.353966 4.695495 7.066767 4.018126 5.210601 43 H 7.544364 8.250339 2.210335 8.890058 9.512600 44 H 5.393428 4.647779 8.085979 5.858477 5.159876 45 H 9.205903 9.448179 2.733118 10.573899 10.793916 46 H 7.340202 6.554568 2.660497 8.578713 7.902884 47 H 11.206773 11.074429 4.640828 12.568407 12.452211 48 H 9.752077 8.752562 4.615230 10.962297 10.065338 21 22 23 24 25 21 C 0.000000 22 C 6.794855 0.000000 23 C 4.761399 8.801246 0.000000 24 C 7.897710 2.531738 9.738485 0.000000 25 C 2.087250 7.657528 5.201906 8.123909 0.000000 26 C 8.912027 3.017552 11.033366 1.399133 9.211117 27 C 8.144773 3.765025 9.693208 1.398743 8.035546 28 C 9.995899 4.397304 12.129999 2.417581 10.092651 29 C 9.315940 4.943854 10.919500 2.418359 9.027967 30 C 10.183201 5.202022 12.082833 2.792498 10.012829 31 C 11.438692 6.605202 13.347834 4.219156 11.126465 32 H 4.767296 4.221139 4.829870 5.677536 5.908266 33 H 3.238137 3.781279 6.088228 4.663562 3.880106 34 H 2.642262 4.407041 5.187307 5.938861 4.126775 35 H 6.316352 4.846940 5.700858 4.826876 6.494388 36 H 5.972330 5.788617 4.296150 6.344586 6.424865 37 H 6.863768 4.692647 5.909358 5.329442 7.510091 38 H 3.744354 5.590735 5.039705 5.600765 3.221235 39 H 4.667704 7.183088 3.362910 7.319398 4.212420 40 H 4.590462 8.503279 2.156440 9.960119 5.817955 41 H 5.634743 9.354098 2.137071 9.741052 5.273041 42 H 1.077113 6.822929 4.896183 8.239761 3.143660 43 H 7.510844 1.076284 9.768626 2.937797 8.441428 44 H 3.128142 8.504664 5.726855 8.733867 1.077067 45 H 8.999093 2.718877 11.276381 2.156665 9.516312 46 H 7.569887 4.027600 8.793618 2.139526 7.358892 47 H 10.825995 5.055031 13.115508 3.397024 10.980421 48 H 9.690849 5.882258 11.071071 3.398115 9.190817 26 27 28 29 30 26 C 0.000000 27 C 2.409107 0.000000 28 C 1.381122 2.782177 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708876 2.447010 2.446644 1.426658 32 H 6.798885 6.118558 8.060097 7.492987 8.367612 33 H 5.703034 5.019504 6.813369 6.250657 7.053953 34 H 6.926558 6.458854 8.164600 7.770859 8.541726 35 H 6.179479 4.576031 7.105038 5.757893 6.928373 36 H 7.654747 6.269197 8.695746 7.498885 8.631333 37 H 6.517836 5.458090 7.591130 6.698879 7.673568 38 H 6.893554 5.307838 7.760127 6.386342 7.542507 39 H 8.694939 6.927760 9.576784 7.998574 9.270919 40 H 11.122727 10.214110 12.353503 11.538791 12.548555 41 H 11.112807 9.389689 12.037534 10.459799 11.744335 42 H 9.189157 8.640662 10.351843 9.866868 10.664686 43 H 2.907822 4.307813 4.240814 5.305467 5.281128 44 H 9.823860 8.506159 10.604105 9.391006 10.408711 45 H 1.080614 3.394026 2.125300 3.863584 3.378793 46 H 3.383169 1.079579 3.861669 2.140775 3.386906 47 H 2.140085 3.862381 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764341 0.000000 33 H 8.372323 3.318452 0.000000 34 H 9.911798 2.561020 1.772582 0.000000 35 H 8.163823 3.051389 4.246981 4.686940 0.000000 36 H 9.900570 2.502254 4.720185 4.512605 1.770709 37 H 8.970866 2.478025 4.895064 4.821554 1.768282 38 H 8.715536 4.021782 2.545516 3.482430 3.454947 39 H 10.417534 4.279210 4.488036 4.651787 3.449028 40 H 13.901884 4.516216 6.118419 4.701565 6.455083 41 H 12.882413 5.766740 6.551517 6.203979 5.486528 42 H 11.966117 4.685985 3.630048 2.540458 6.708437 43 H 6.613988 5.154433 4.596502 5.166900 5.905070 44 H 11.435157 6.842522 4.767329 5.174757 7.103102 45 H 4.570225 6.834374 5.857764 6.893452 6.666050 46 H 4.584429 5.546684 4.583285 6.002870 3.685566 47 H 2.667837 8.937478 7.673698 8.976858 8.132717 48 H 2.667356 8.015644 6.771067 8.333992 5.953194 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935818 4.793013 0.000000 39 H 3.063002 4.609907 2.380277 0.000000 40 H 4.976363 6.180884 5.966165 4.938723 0.000000 41 H 4.437150 6.202111 4.704959 2.493162 4.286208 42 H 6.206793 6.988931 4.556948 5.337482 4.234658 43 H 6.830248 5.665610 6.565851 8.234536 9.341548 44 H 7.102223 8.264600 3.738048 4.568029 6.585537 45 H 7.990437 6.770984 7.381339 9.192153 11.158469 46 H 5.410951 4.801573 4.454102 5.926715 9.462263 47 H 9.691118 8.522461 8.767287 10.625012 13.251746 48 H 7.718643 7.074568 6.512780 7.983291 11.878979 41 42 43 44 45 41 H 0.000000 42 H 6.127772 0.000000 43 H 10.392978 7.469425 0.000000 44 H 5.467092 4.156406 9.292258 0.000000 45 H 11.550028 9.157012 2.243619 10.206124 0.000000 46 H 8.379799 8.124855 4.776830 7.802164 4.282163 47 H 13.082078 11.137132 4.688183 11.499430 2.448149 48 H 10.403686 10.326683 6.323733 9.445996 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901094 0.0620186 0.0603138 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3322352308 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2924197471 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.chk" B after Tr= -0.000000 0.000003 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 59. Iteration 1 A*A^-1 deviation from orthogonality is 3.63D-15 for 1329 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 59. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1457 486. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000592 -0.000003246 -0.000002055 2 9 0.000000397 -0.000003345 -0.000000838 3 9 0.000000112 0.000000050 -0.000000534 4 8 -0.000000135 0.000001352 0.000000553 5 7 -0.000000564 -0.000001746 0.000002951 6 7 0.000000279 0.000000113 -0.000001303 7 7 -0.000000817 -0.000000096 0.000003829 8 7 -0.000000887 -0.000002251 0.000005002 9 7 -0.000000359 0.000004799 0.000000355 10 6 0.000000046 -0.000000254 0.000000022 11 6 0.000000435 -0.000000593 -0.000001803 12 6 -0.000000057 -0.000001831 0.000001389 13 6 0.000000028 -0.000000201 -0.000000196 14 6 0.000000582 0.000000972 -0.000003139 15 6 0.000000450 -0.000000979 -0.000001734 16 6 0.000000201 -0.000001737 -0.000000455 17 6 -0.000000141 0.000001438 0.000000108 18 6 0.000000305 -0.000000688 -0.000001321 19 6 0.000000246 -0.000001681 -0.000000699 20 6 -0.000000126 0.000001512 0.000000027 21 6 -0.000000625 -0.000002787 0.000003653 22 6 0.000000529 -0.000002471 -0.000001636 23 6 0.000000116 -0.000000024 -0.000000432 24 6 0.000000188 0.000000453 -0.000000934 25 6 -0.000001085 -0.000000517 0.000005338 26 6 0.000000344 -0.000000179 -0.000001044 27 6 0.000000014 0.000002347 -0.000000757 28 6 0.000000045 0.000000899 -0.000000748 29 6 -0.000000030 0.000003415 -0.000000110 30 6 -0.000000056 0.000002762 -0.000000395 31 6 -0.000000574 0.000003714 0.000000218 32 1 0.000000626 -0.000001812 -0.000002364 33 1 -0.000000205 -0.000001635 0.000001698 34 1 -0.000000009 -0.000003162 0.000000750 35 1 0.000000394 0.000002196 -0.000002583 36 1 0.000000592 0.000001338 -0.000003185 37 1 0.000000879 0.000000729 -0.000004424 38 1 -0.000000581 0.000001435 0.000001922 39 1 -0.000000262 0.000002643 0.000000491 40 1 0.000000418 -0.000002896 -0.000001006 41 1 -0.000000248 0.000002794 0.000000240 42 1 -0.000000416 -0.000004181 0.000003091 43 1 0.000000599 -0.000003406 -0.000001674 44 1 -0.000001333 0.000000419 0.000006222 45 1 0.000000398 -0.000001643 -0.000001314 46 1 -0.000000055 0.000002842 -0.000000546 47 1 0.000000103 0.000000323 -0.000000700 48 1 -0.000000356 0.000004818 0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006222 RMS 0.000001817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 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= -4.82D-11 DEPred=-1.71D-11 R= 2.81D+00 Trust test= 2.81D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00083 0.00216 0.00290 0.00397 0.00642 Eigenvalues --- 0.00796 0.00992 0.01301 0.01407 0.01606 Eigenvalues --- 0.01736 0.01870 0.01933 0.02116 0.02121 Eigenvalues --- 0.02180 0.02185 0.02194 0.02225 0.02231 Eigenvalues --- 0.02238 0.02243 0.02256 0.02268 0.02285 Eigenvalues --- 0.02297 0.02316 0.02320 0.02332 0.02479 Eigenvalues --- 0.02502 0.02541 0.03142 0.03468 0.03982 Eigenvalues --- 0.04940 0.05121 0.05212 0.05332 0.05575 Eigenvalues --- 0.05672 0.05747 0.06023 0.06473 0.06696 Eigenvalues --- 0.07689 0.08308 0.08580 0.09381 0.12681 Eigenvalues --- 0.14797 0.15478 0.15588 0.15983 0.15995 Eigenvalues --- 0.16000 0.16003 0.16003 0.16009 0.16018 Eigenvalues --- 0.16026 0.16049 0.16078 0.16544 0.17174 Eigenvalues --- 0.18123 0.19580 0.20730 0.21890 0.22225 Eigenvalues --- 0.22531 0.22853 0.23154 0.23960 0.24004 Eigenvalues --- 0.24294 0.24423 0.24699 0.24974 0.25096 Eigenvalues --- 0.25209 0.25851 0.26258 0.27281 0.28034 Eigenvalues --- 0.28513 0.29513 0.30042 0.30338 0.32146 Eigenvalues --- 0.32554 0.33192 0.33888 0.34704 0.34949 Eigenvalues --- 0.34988 0.35059 0.35298 0.35468 0.35907 Eigenvalues --- 0.35934 0.35953 0.35998 0.36028 0.36071 Eigenvalues --- 0.36155 0.36310 0.36443 0.36518 0.36903 Eigenvalues --- 0.37482 0.41652 0.42082 0.42379 0.42987 Eigenvalues --- 0.43549 0.45021 0.45504 0.46353 0.46835 Eigenvalues --- 0.47029 0.47435 0.47957 0.48179 0.48370 Eigenvalues --- 0.48590 0.49807 0.49873 0.51648 0.52559 Eigenvalues --- 0.53530 0.53843 0.55987 0.57346 0.61884 Eigenvalues --- 0.65500 0.67095 1.28787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-4.82959551D-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: 0.44475 0.55525 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002531 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 -0.00000 0.00000 0.00000 3.23189 R3 2.55474 -0.00000 -0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 0.00000 -0.00000 0.00000 2.53279 R5 2.65791 0.00000 -0.00000 0.00000 0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 0.00000 -0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 0.00000 0.00000 -0.00000 0.00000 2.73099 R9 2.53000 0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 -0.00000 0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 0.00000 2.59995 R12 2.49499 -0.00000 -0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 -0.00000 0.00000 0.00000 2.49663 R14 2.55516 -0.00000 -0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 0.00000 0.00000 -0.00000 0.00000 2.19130 R16 2.93563 -0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 0.00000 -0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 0.00000 -0.00000 0.00000 -0.00000 2.06056 R22 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 -0.00000 -0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 -0.00000 -0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 -0.00000 -0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 0.00000 -0.00000 0.00000 0.00000 2.62328 R31 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 -0.00000 -0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 0.00000 -0.00000 0.00000 0.00000 2.04014 R38 2.03545 0.00000 0.00000 -0.00000 0.00000 2.03545 R39 2.03388 0.00000 -0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R42 2.03536 -0.00000 -0.00000 0.00000 -0.00000 2.03536 R43 2.60994 -0.00000 -0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 0.00000 0.00000 -0.00000 0.00000 2.04206 R45 2.61161 -0.00000 -0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 -0.00000 -0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 -0.00000 -0.00000 0.00000 0.00000 2.64378 R48 2.04131 -0.00000 -0.00000 0.00000 0.00000 2.04131 R49 2.64145 -0.00000 -0.00000 0.00000 -0.00000 2.64145 R50 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R51 2.69599 -0.00000 -0.00000 0.00000 -0.00000 2.69599 A1 1.56033 0.00000 -0.00000 0.00000 0.00000 1.56033 A2 1.86440 -0.00000 -0.00000 -0.00000 -0.00000 1.86440 A3 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A4 1.91285 -0.00000 0.00000 0.00000 0.00000 1.91285 A5 2.26836 -0.00000 -0.00000 0.00000 0.00000 2.26836 A6 1.95327 0.00000 0.00000 -0.00000 0.00000 1.95327 A7 1.79047 -0.00000 -0.00000 -0.00000 -0.00000 1.79047 A8 1.79172 0.00000 0.00000 0.00000 0.00000 1.79172 A9 1.87204 0.00000 -0.00000 0.00000 -0.00000 1.87204 A10 1.89699 0.00000 0.00000 0.00000 0.00000 1.89699 A11 1.92939 -0.00000 0.00000 -0.00000 0.00000 1.92939 A12 1.92145 -0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91218 0.00000 0.00000 0.00000 0.00000 1.91219 A14 1.93088 0.00000 -0.00000 0.00000 -0.00000 1.93088 A15 1.93906 0.00000 -0.00000 0.00000 0.00000 1.93906 A16 1.94826 -0.00000 -0.00000 0.00000 -0.00000 1.94826 A17 1.85396 -0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92373 0.00000 0.00000 0.00000 0.00000 1.92373 A19 1.91261 -0.00000 -0.00000 -0.00000 -0.00000 1.91261 A20 1.88394 0.00000 0.00000 -0.00000 -0.00000 1.88394 A21 1.92835 0.00000 -0.00000 0.00000 0.00000 1.92835 A22 1.90162 -0.00000 -0.00000 0.00000 0.00000 1.90162 A23 1.88101 -0.00000 -0.00000 -0.00000 -0.00000 1.88101 A24 1.89125 0.00000 0.00000 -0.00000 0.00000 1.89125 A25 1.95428 -0.00000 -0.00000 -0.00000 -0.00000 1.95427 A26 1.90673 0.00000 -0.00000 -0.00000 -0.00000 1.90673 A27 2.13819 -0.00000 0.00000 -0.00000 0.00000 2.13819 A28 2.11118 -0.00000 -0.00000 -0.00000 -0.00000 2.11118 A29 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 A30 1.91725 0.00000 0.00000 -0.00000 0.00000 1.91725 A31 1.93000 0.00000 -0.00000 -0.00000 -0.00000 1.93000 A32 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A33 1.90154 -0.00000 0.00000 -0.00000 -0.00000 1.90154 A34 1.89801 0.00000 -0.00000 0.00000 -0.00000 1.89801 A35 1.89487 -0.00000 0.00000 0.00000 0.00000 1.89487 A36 1.98688 -0.00000 -0.00000 0.00000 -0.00000 1.98688 A37 2.11701 0.00000 0.00000 -0.00000 -0.00000 2.11701 A38 2.17928 -0.00000 0.00000 0.00000 0.00000 2.17928 A39 2.07532 0.00000 0.00000 -0.00000 0.00000 2.07532 A40 2.04815 0.00000 -0.00000 0.00000 -0.00000 2.04815 A41 2.15969 -0.00000 -0.00000 -0.00000 -0.00000 2.15969 A42 2.12927 -0.00000 0.00000 0.00000 0.00000 2.12927 A43 2.06007 -0.00000 -0.00000 -0.00000 -0.00000 2.06007 A44 2.09382 0.00000 -0.00000 -0.00000 -0.00000 2.09382 A45 2.00006 -0.00000 -0.00000 0.00000 -0.00000 2.00006 A46 2.07577 -0.00000 0.00000 0.00000 0.00000 2.07577 A47 2.20735 0.00000 -0.00000 -0.00000 -0.00000 2.20735 A48 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 A49 2.11342 -0.00000 -0.00000 0.00000 -0.00000 2.11342 A50 2.12580 0.00000 0.00000 -0.00000 -0.00000 2.12580 A51 2.06677 -0.00000 -0.00000 -0.00000 -0.00000 2.06677 A52 2.12228 0.00000 0.00000 0.00000 0.00000 2.12228 A53 2.09413 -0.00000 -0.00000 0.00000 -0.00000 2.09413 A54 1.92590 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.581662D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747126 -1.563798 2.599344 2 9 0 -3.557635 -0.956605 1.729437 3 9 0 -6.923140 -0.957264 -1.513380 4 8 0 -0.782905 0.324074 -1.209776 5 7 0 -2.191429 1.985873 0.816332 6 7 0 1.565463 -1.040967 0.233167 7 7 0 -1.983719 2.729463 -0.291379 8 7 0 -3.807477 3.454281 0.812061 9 7 0 8.668224 0.759195 -1.745490 10 6 0 -1.504156 -0.181161 -0.113058 11 6 0 -0.862874 -1.542505 0.272651 12 6 0 -1.381587 0.814051 1.060311 13 6 0 -2.968663 -0.393866 -0.487144 14 6 0 -0.774675 -2.470223 -0.935770 15 6 0 0.493705 -1.360437 0.886705 16 6 0 -3.929639 -0.773773 0.442637 17 6 0 -3.407241 -0.212318 -1.795936 18 6 0 2.658683 -0.932252 1.061397 19 6 0 -5.260514 -0.969840 0.133264 20 6 0 -4.733921 -0.398507 -2.159663 21 6 0 -3.287239 2.421201 1.450463 22 6 0 2.399398 -1.179334 2.382287 23 6 0 -5.637032 -0.774489 -1.183359 24 6 0 3.956216 -0.572929 0.480106 25 6 0 -2.977904 3.597056 -0.246089 26 6 0 5.120884 -0.526510 1.254035 27 6 0 4.038272 -0.268050 -0.882537 28 6 0 6.333155 -0.183572 0.688093 29 6 0 5.245826 0.075501 -1.460231 30 6 0 6.401970 0.119898 -0.675891 31 6 0 7.652155 0.472749 -1.265708 32 1 0 -1.515932 -1.984393 1.025791 33 1 0 -0.339393 1.116148 1.146238 34 1 0 -1.705968 0.376730 1.999338 35 1 0 -0.102079 -2.047203 -1.677549 36 1 0 -1.756511 -2.606821 -1.385843 37 1 0 -0.393729 -3.443817 -0.632929 38 1 0 -1.027709 1.259986 -1.300229 39 1 0 -2.679617 0.076279 -2.539477 40 1 0 -5.971672 -1.260246 0.890837 41 1 0 -5.066812 -0.256797 -3.176828 42 1 0 -3.654508 1.967379 2.355632 43 1 0 3.074135 -1.158241 3.220543 44 1 0 -3.100042 4.356489 -1.000024 45 1 0 5.085380 -0.764364 2.307549 46 1 0 3.139031 -0.303955 -1.478831 47 1 0 7.227469 -0.151362 1.293097 48 1 0 5.300229 0.310057 -2.513412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433553 0.000000 3 F 8.724412 4.673594 0.000000 4 O 4.518235 4.240075 6.279847 0.000000 5 N 4.941093 3.370231 6.039760 2.975001 0.000000 6 N 2.557699 5.337797 8.666822 3.075752 4.859638 7 N 5.851998 4.488653 6.283559 2.841004 1.350219 8 N 7.008559 4.512197 5.880201 4.799381 2.183541 9 N 9.328327 12.825394 15.687280 9.476295 11.224961 10 C 3.786434 2.865811 5.650541 1.406505 2.456043 11 C 2.829497 3.118852 6.345016 2.384973 3.809212 12 C 3.543192 2.884118 6.361622 2.398289 1.445177 13 C 4.970134 2.361523 4.124132 2.411467 2.822463 14 C 3.954051 4.139956 6.358168 2.807711 4.993381 15 C 1.743189 4.157720 7.805930 2.977002 4.291001 16 C 5.210341 1.351913 3.580603 3.719902 3.282783 17 C 6.197076 3.606222 3.605042 2.741977 3.624111 18 C 2.533413 6.252158 9.921765 4.310581 5.665607 19 C 6.521202 2.334039 2.340068 4.850459 4.315334 20 C 7.351729 4.101246 2.350015 4.127340 4.583239 21 C 5.785866 3.400076 5.780845 4.212660 1.338818 22 C 1.710243 5.996838 10.106199 5.028937 5.791930 23 C 7.462528 3.583495 1.340296 4.976956 4.846704 24 C 3.971303 7.626663 11.067162 5.110732 6.667388 25 C 6.971855 4.997462 6.157332 4.056985 2.084033 26 C 4.692077 8.702165 12.365381 6.453571 7.744261 27 C 4.963275 8.061905 11.001160 4.868413 6.839262 28 C 6.063137 9.975455 13.460105 7.382271 8.797243 29 C 6.277400 9.420199 12.212827 6.039049 8.009058 30 C 6.748278 10.302339 13.394783 7.207575 8.919366 31 C 8.171021 11.690737 14.647372 8.436556 10.174506 32 H 2.788261 2.391655 6.061376 3.296074 4.032763 33 H 3.236379 3.872146 7.397184 2.524853 2.072511 34 H 3.184859 2.297673 6.429433 3.339645 2.055364 35 H 4.387100 4.973713 6.909543 2.511034 5.181750 36 H 4.820561 3.958816 5.425067 3.093389 5.111905 37 H 3.909426 4.666614 7.042112 3.831606 5.900306 38 H 5.131322 4.526884 6.302200 0.971618 2.522100 39 H 6.390610 4.478994 4.486488 2.329597 3.891828 40 H 6.939264 2.573523 2.603334 5.817727 4.983280 41 H 8.299053 5.180616 2.589144 4.749586 5.407654 42 H 5.648273 2.991854 5.848653 4.864020 2.123768 43 H 2.442404 6.800326 11.063269 6.058196 6.587249 44 H 7.925021 5.990686 6.566246 4.655480 3.121625 45 H 4.420937 8.664461 12.603224 6.927701 7.920826 46 H 4.892844 7.454145 10.083416 3.981004 6.238982 47 H 6.759890 10.823922 14.448721 8.405743 9.670095 48 H 7.098053 9.902927 12.329514 6.221269 8.367825 6 7 8 9 10 6 N 0.000000 7 N 5.204611 0.000000 8 N 7.029286 2.251451 0.000000 9 N 7.589788 10.929789 13.017207 0.000000 10 C 3.206509 2.955251 4.401996 10.345358 0.000000 11 C 2.479903 4.452429 5.824905 10.010622 1.553470 12 C 3.579157 2.420420 3.594076 10.434282 1.543458 13 C 4.636365 3.280795 4.147262 11.761383 1.526422 14 C 2.980844 5.377152 6.881319 10.012649 2.539450 15 C 1.295314 4.924712 6.456566 8.845567 2.526196 16 C 5.505580 4.074069 4.245920 12.878045 2.557919 17 C 5.434308 3.597801 4.517276 12.114588 2.540626 18 C 1.375832 6.065481 7.817613 6.845012 4.390070 19 C 6.827078 4.960095 4.705840 14.160827 3.846155 20 C 6.769093 4.564897 4.953122 13.458429 3.829779 21 C 6.084171 2.197318 1.321159 12.486372 3.520834 22 C 2.309396 6.452821 7.903246 7.752072 4.739286 23 C 7.345304 5.140038 5.021102 14.398213 4.310249 24 C 2.448620 6.839869 8.752345 5.378741 5.506450 25 C 6.510233 1.320293 1.352130 12.080313 4.057654 26 C 3.734683 7.966496 9.785585 4.820146 6.773431 27 C 2.820812 6.752698 8.847778 4.820413 5.596263 28 C 4.865488 8.866540 10.774125 3.501954 7.878153 29 C 4.202281 7.789483 9.926820 3.501660 6.887888 30 C 5.056262 8.790760 10.842735 2.586243 7.931850 31 C 6.448704 9.944453 12.022055 1.159586 9.251716 32 H 3.318630 4.916726 5.905593 10.905243 2.132782 33 H 3.019158 2.715389 4.195968 9.467136 2.150700 34 H 3.978880 3.295434 3.911175 11.036027 2.194125 35 H 2.728377 5.317760 7.084805 9.208622 2.809905 36 H 4.013553 5.452100 6.765664 10.960590 2.750907 37 H 3.219044 6.383894 7.831055 10.050975 3.485432 38 H 3.790808 2.022646 4.123568 9.719063 1.926988 39 H 5.191964 3.546491 4.890375 11.396065 2.708411 40 H 7.568951 5.763608 5.188132 15.011826 4.704352 41 H 7.498670 5.171945 5.591892 13.846739 4.699460 42 H 6.387731 3.221642 2.148695 13.043337 3.915951 43 H 3.348770 7.282151 8.627440 7.722168 5.747028 44 H 7.240181 2.096561 2.144317 12.328355 4.891199 45 H 4.095044 8.302615 9.955719 5.620065 7.044249 46 H 2.439311 6.070769 8.223533 5.636788 4.841446 47 H 5.828650 9.780374 11.619040 3.483949 8.844176 48 H 4.828813 7.990423 10.192901 3.483507 7.232058 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524379 0.000000 14 C 1.526015 3.890904 3.053868 0.000000 15 C 1.500173 2.876674 3.848339 2.482304 0.000000 16 C 3.166211 3.065171 1.390071 3.838196 4.484121 17 C 3.538679 3.648952 1.392209 3.573294 4.871563 18 C 3.660040 4.401518 5.861302 4.259340 2.213818 19 C 4.436959 4.368953 2.443201 4.849406 5.816466 20 C 4.712736 4.803818 2.431764 4.633093 6.126479 21 C 4.793302 2.523224 3.432261 5.994424 5.377187 22 C 3.901907 4.474042 6.137318 4.769763 2.429245 23 C 5.049990 5.066194 2.783843 5.155515 6.497264 24 C 4.920035 5.545493 6.994397 5.290157 3.574140 25 C 5.581893 3.464106 3.998206 6.491669 6.157275 26 C 6.148229 6.642045 8.275873 6.582620 4.716052 27 C 5.194221 5.858368 7.019209 5.293095 4.109438 28 C 7.334994 7.787878 9.378125 7.641135 5.960171 29 C 6.552636 7.128898 8.285229 6.557606 5.491145 30 C 7.512741 8.004999 9.386604 7.634166 6.288139 31 C 8.884454 9.334632 10.684520 8.932044 7.696549 32 H 1.090399 2.801879 2.632332 2.152491 2.108864 33 H 2.847037 1.088493 3.444001 4.169687 2.625810 34 H 2.715827 1.085470 2.893235 4.193722 3.015669 35 H 2.153325 4.161705 3.516801 1.086999 2.720663 36 H 2.163783 4.222156 2.678459 1.088682 3.432408 37 H 2.157582 4.687468 3.994213 1.088447 2.727141 38 H 3.217930 2.428217 2.676497 3.756503 3.736843 39 H 3.718747 3.897134 2.125242 3.561651 4.885985 40 H 5.153798 5.039871 3.415774 5.639975 6.466155 41 H 5.587937 5.716724 3.414003 5.323912 6.974932 42 H 4.944827 2.859055 3.758622 6.230497 5.517226 43 H 4.933332 5.330103 7.130681 5.814600 3.485154 44 H 6.436051 4.443752 4.779768 7.212175 7.011277 45 H 6.334670 6.772641 8.533181 6.911535 4.843302 46 H 4.540588 5.304071 6.188332 4.506076 3.702657 47 H 8.272258 8.666145 10.353221 8.624342 6.853510 48 H 7.012701 7.594220 8.542590 6.864646 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619212 6.743745 0.000000 19 C 1.380356 2.780337 7.973489 0.000000 20 C 2.749484 1.388180 8.081504 2.420999 0.000000 21 C 3.411195 4.181977 6.837471 4.138597 4.803817 22 C 6.632001 7.218707 1.368586 7.986003 8.492540 23 C 2.357765 2.379759 8.595505 1.383266 1.382079 24 C 7.888501 7.715628 1.466494 9.231790 9.083902 25 C 4.525957 4.134934 7.348147 5.119644 4.765488 26 C 9.090186 9.062558 2.502832 10.451129 10.430096 27 C 8.093173 7.501537 2.474532 9.380393 8.865632 28 C 10.282681 10.052191 3.768504 11.633538 11.429614 29 C 9.409108 8.664358 3.750663 10.677787 10.015449 30 C 10.430335 9.878536 4.258800 11.741200 11.246260 31 C 11.773284 11.093273 5.685438 13.068099 12.448820 32 H 2.762544 3.831376 4.305309 3.980931 4.797666 33 H 4.117854 4.453414 3.632024 5.440119 5.703949 34 H 2.948167 4.200644 4.652241 4.234416 5.202574 35 H 4.557086 3.782184 4.045584 5.572181 4.940100 36 H 3.380220 2.937130 5.318562 4.155169 3.786874 37 H 4.559455 4.569073 4.300688 5.513003 5.517435 38 H 3.949045 2.841755 4.896190 4.994363 4.150328 39 H 3.343374 1.079620 6.517735 3.859914 2.142392 40 H 2.146494 3.859172 8.638270 1.078888 3.402966 41 H 3.828962 2.159402 8.837537 3.391557 1.079594 42 H 3.353977 4.695502 7.066774 4.018138 5.210609 43 H 7.544364 8.250337 2.210335 8.890060 9.512599 44 H 5.393430 4.647778 8.085985 5.858478 5.159875 45 H 9.205898 9.448172 2.733119 10.573895 10.793910 46 H 7.340222 6.554588 2.660498 8.578730 7.902901 47 H 11.206772 11.074426 4.640828 12.568407 12.452208 48 H 9.752096 8.752582 4.615231 10.962314 10.065355 21 22 23 24 25 21 C 0.000000 22 C 6.794850 0.000000 23 C 4.761406 8.801247 0.000000 24 C 7.897724 2.531738 9.738488 0.000000 25 C 2.087250 7.657522 5.201907 8.123925 0.000000 26 C 8.912021 3.017551 11.033365 1.399133 9.211110 27 C 8.144819 3.765026 9.693218 1.398743 8.035598 28 C 9.995901 4.397303 12.130000 2.417581 10.092655 29 C 9.315988 4.943855 10.919512 2.418359 9.028024 30 C 10.183228 5.202022 12.082840 2.792499 10.012862 31 C 11.438723 6.605202 13.347842 4.219156 11.126503 32 H 4.767298 4.221139 4.829873 5.677536 5.908267 33 H 3.238134 3.781274 6.088227 4.663579 3.880106 34 H 2.642261 4.407042 5.187305 5.938876 4.126775 35 H 6.316355 4.846943 5.700854 4.826875 6.494391 36 H 5.972334 5.788619 4.296148 6.344583 6.424869 37 H 6.863771 4.692651 5.909358 5.329434 7.510093 38 H 3.744356 5.590731 5.039702 5.600775 3.221237 39 H 4.667707 7.183086 3.362910 7.319401 4.212419 40 H 4.590470 8.503281 2.156440 9.960124 5.817957 41 H 5.634747 9.354097 2.137071 9.741054 5.273040 42 H 1.077113 6.822924 4.896193 8.239775 3.143660 43 H 7.510837 1.076284 9.768626 2.937797 8.441420 44 H 3.128142 8.504658 5.726855 8.733884 1.077067 45 H 8.999065 2.718875 11.276376 2.156665 9.516281 46 H 7.569953 4.027602 8.793633 2.139527 7.358970 47 H 10.825984 5.055030 13.115507 3.397024 10.980409 48 H 9.690916 5.882259 11.071087 3.398115 9.190899 26 27 28 29 30 26 C 0.000000 27 C 2.409107 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447010 2.446644 1.426658 32 H 6.798886 6.118557 8.060097 7.492986 8.367612 33 H 5.703031 5.019549 6.813374 6.250703 7.053980 34 H 6.926559 6.458888 8.164607 7.770894 8.541748 35 H 6.179485 4.576017 7.105042 5.757880 6.928369 36 H 7.654752 6.269185 8.695749 7.498874 8.631329 37 H 6.517843 5.458061 7.591131 6.698851 7.673554 38 H 6.893550 5.307874 7.760130 6.386380 7.542528 39 H 8.694935 6.927773 9.576784 7.998588 9.270926 40 H 11.122728 10.214122 12.353506 11.538804 12.548563 41 H 11.112805 9.389699 12.037534 10.459810 11.744340 42 H 9.189152 8.640703 10.351845 9.866912 10.664711 43 H 2.907820 4.307814 4.240813 5.305468 5.281128 44 H 9.823853 8.506214 10.604108 9.391068 10.408746 45 H 1.080614 3.394026 2.125300 3.863584 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372352 3.318449 0.000000 34 H 9.911822 2.561016 1.772582 0.000000 35 H 8.163818 3.051389 4.246985 4.686940 0.000000 36 H 9.900565 2.502254 4.720186 4.512602 1.770709 37 H 8.970850 2.478025 4.895065 4.821553 1.768282 38 H 8.715560 4.021781 2.545520 3.482430 3.454947 39 H 10.417542 4.279213 4.488036 4.651785 3.449029 40 H 13.901893 4.516217 6.118419 4.701563 6.455078 41 H 12.882420 5.766744 6.551516 6.203976 5.486526 42 H 11.966146 4.685988 3.630044 2.540457 6.708441 43 H 6.613988 5.154433 4.596494 5.166901 5.905073 44 H 11.435198 6.842523 4.767330 5.174756 7.103105 45 H 4.570224 6.834376 5.857741 6.893438 6.666064 46 H 4.584428 5.546682 4.583351 6.002917 3.685539 47 H 2.667837 8.937479 7.673692 8.976857 8.132726 48 H 2.667356 8.015642 6.771126 8.334036 5.953174 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935820 4.793013 0.000000 39 H 3.063009 4.609911 2.380272 0.000000 40 H 4.976356 6.180881 5.966163 4.938723 0.000000 41 H 4.437154 6.202114 4.704955 2.493162 4.286208 42 H 6.206798 6.988935 4.556951 5.337487 4.234671 43 H 6.830250 5.665614 6.565846 8.234533 9.341550 44 H 7.102227 8.264603 3.738050 4.568027 6.585539 45 H 7.990448 6.771005 7.381322 9.192144 11.158466 46 H 5.410931 4.801528 4.454159 5.926737 9.462279 47 H 9.691125 8.522470 8.767281 10.625008 13.251746 48 H 7.718626 7.074528 6.512832 7.983312 11.878995 41 42 43 44 45 41 H 0.000000 42 H 6.127779 0.000000 43 H 10.392977 7.469418 0.000000 44 H 5.467089 4.156406 9.292249 0.000000 45 H 11.550022 9.156985 2.243614 10.206091 0.000000 46 H 8.379813 8.124915 4.776833 7.802245 4.282164 47 H 13.082075 11.137122 4.688180 11.499418 2.448148 48 H 10.403701 10.326744 6.323735 9.446084 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901097 0.0620184 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3315130036 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2916975305 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1455. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3633 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1455. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1295 811. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000678 -0.000003238 -0.000002024 2 9 0.000000387 -0.000003323 -0.000000866 3 9 0.000000051 0.000000037 -0.000000556 4 8 -0.000000260 0.000001454 0.000000635 5 7 -0.000000459 -0.000001575 0.000002721 6 7 0.000000257 0.000000119 -0.000001414 7 7 -0.000000967 -0.000000237 0.000004237 8 7 -0.000001167 -0.000001978 0.000005078 9 7 -0.000000320 0.000004798 0.000000343 10 6 -0.000000071 -0.000000240 0.000000046 11 6 0.000000469 -0.000000645 -0.000001838 12 6 -0.000000228 -0.000001718 0.000001341 13 6 -0.000000007 -0.000000239 -0.000000149 14 6 0.000000576 0.000001032 -0.000003076 15 6 0.000000371 -0.000001063 -0.000001715 16 6 0.000000343 -0.000001673 -0.000000594 17 6 -0.000000074 0.000001414 0.000000238 18 6 0.000000434 -0.000000654 -0.000001241 19 6 0.000000245 -0.000001684 -0.000000671 20 6 -0.000000082 0.000001539 -0.000000014 21 6 -0.000000374 -0.000003121 0.000003675 22 6 0.000000493 -0.000002500 -0.000001697 23 6 0.000000121 -0.000000030 -0.000000364 24 6 0.000000141 0.000000462 -0.000000986 25 6 -0.000000797 -0.000000655 0.000005010 26 6 0.000000267 -0.000000223 -0.000001048 27 6 -0.000000003 0.000002336 -0.000000586 28 6 0.000000106 0.000000884 -0.000000818 29 6 -0.000000061 0.000003460 -0.000000172 30 6 -0.000000034 0.000002723 -0.000000292 31 6 -0.000000556 0.000003773 0.000000206 32 1 0.000000637 -0.000001807 -0.000002384 33 1 -0.000000260 -0.000001651 0.000001644 34 1 0.000000058 -0.000003151 0.000000787 35 1 0.000000407 0.000002198 -0.000002589 36 1 0.000000586 0.000001340 -0.000003189 37 1 0.000000894 0.000000714 -0.000004420 38 1 -0.000000473 0.000001397 0.000001894 39 1 -0.000000289 0.000002611 0.000000467 40 1 0.000000403 -0.000002886 -0.000001013 41 1 -0.000000243 0.000002784 0.000000237 42 1 -0.000000433 -0.000004184 0.000003132 43 1 0.000000577 -0.000003429 -0.000001689 44 1 -0.000001391 0.000000479 0.000006216 45 1 0.000000392 -0.000001672 -0.000001326 46 1 -0.000000089 0.000002876 -0.000000555 47 1 0.000000101 0.000000290 -0.000000720 48 1 -0.000000356 0.000004858 0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006216 RMS 0.000001820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000053 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= -4.55D-12 DEPred=-1.58D-11 R= 2.88D-01 Trust test= 2.88D-01 RLast= 7.11D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00060 0.00240 0.00379 0.00423 0.00643 Eigenvalues --- 0.00793 0.00989 0.01257 0.01427 0.01606 Eigenvalues --- 0.01729 0.01872 0.01931 0.02115 0.02121 Eigenvalues --- 0.02180 0.02184 0.02195 0.02226 0.02230 Eigenvalues --- 0.02238 0.02242 0.02256 0.02272 0.02284 Eigenvalues --- 0.02297 0.02316 0.02320 0.02332 0.02470 Eigenvalues --- 0.02501 0.02539 0.03164 0.03486 0.03952 Eigenvalues --- 0.04939 0.05162 0.05213 0.05296 0.05575 Eigenvalues --- 0.05672 0.05746 0.06038 0.06439 0.06677 Eigenvalues --- 0.07704 0.08326 0.08648 0.09376 0.12709 Eigenvalues --- 0.14723 0.15496 0.15593 0.15984 0.15991 Eigenvalues --- 0.16001 0.16001 0.16003 0.16005 0.16018 Eigenvalues --- 0.16031 0.16051 0.16078 0.16560 0.17173 Eigenvalues --- 0.18069 0.19603 0.20619 0.21895 0.22208 Eigenvalues --- 0.22467 0.22844 0.23143 0.23938 0.23968 Eigenvalues --- 0.24246 0.24447 0.24698 0.24975 0.25093 Eigenvalues --- 0.25211 0.25856 0.26276 0.27165 0.27928 Eigenvalues --- 0.28506 0.29502 0.29967 0.30235 0.32030 Eigenvalues --- 0.32553 0.33208 0.33864 0.34688 0.34952 Eigenvalues --- 0.34987 0.35056 0.35302 0.35461 0.35896 Eigenvalues --- 0.35933 0.35954 0.35996 0.36025 0.36073 Eigenvalues --- 0.36159 0.36308 0.36446 0.36512 0.36887 Eigenvalues --- 0.37598 0.41770 0.42142 0.42325 0.42988 Eigenvalues --- 0.43543 0.44872 0.45449 0.46377 0.46714 Eigenvalues --- 0.47017 0.47435 0.47972 0.48149 0.48371 Eigenvalues --- 0.48618 0.49801 0.50038 0.51704 0.52509 Eigenvalues --- 0.53589 0.53838 0.55998 0.57333 0.61643 Eigenvalues --- 0.65507 0.67120 1.28821 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-4.28970775D-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: 0.32823 0.67177 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002108 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 0.00000 -0.00000 0.00000 0.00000 3.23189 R3 2.55474 -0.00000 0.00000 -0.00000 0.00000 2.55474 R4 2.53279 0.00000 -0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 -0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 -0.00000 0.00000 -0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 -0.00000 0.00000 0.00000 2.73099 R9 2.53000 -0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 0.00000 -0.00000 0.00000 0.00000 2.59995 R12 2.49499 -0.00000 -0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 -0.00000 0.00000 0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 0.00000 -0.00000 0.00000 0.00000 2.19130 R16 2.93563 0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 -0.00000 0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 -0.00000 0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 -0.00000 0.00000 -0.00000 2.83492 R21 2.06056 -0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 -0.00000 -0.00000 0.00000 -0.00000 2.05695 R23 2.05124 -0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 -0.00000 -0.00000 0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 0.00000 0.00000 -0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 0.00000 -0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 -0.00000 0.00000 -0.00000 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3.13806 D97 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D98 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D99 -0.00204 -0.00000 -0.00000 0.00000 0.00000 -0.00204 D100 3.14057 -0.00000 -0.00000 0.00000 0.00000 3.14057 D101 -3.13968 -0.00000 0.00000 -0.00000 -0.00000 -3.13968 D102 0.00713 0.00000 0.00000 -0.00000 0.00000 0.00714 D103 0.00222 -0.00000 0.00000 -0.00000 0.00000 0.00222 D104 -3.13416 0.00000 0.00000 0.00000 0.00000 -3.13415 D105 3.14051 -0.00000 -0.00000 0.00000 0.00000 3.14051 D106 0.00050 0.00000 -0.00000 0.00000 0.00000 0.00050 D107 -0.00138 -0.00000 -0.00000 0.00000 -0.00000 -0.00138 D108 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D109 -0.00167 0.00000 -0.00000 -0.00000 -0.00000 -0.00167 D110 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D111 3.13478 -0.00000 -0.00000 -0.00000 -0.00000 3.13478 D112 -0.00398 -0.00000 -0.00000 -0.00000 -0.00000 -0.00398 D113 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D114 -3.14101 0.00000 0.00000 -0.00000 0.00000 -3.14101 D115 3.13999 -0.00000 -0.00000 0.00000 0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13903 -0.00000 -0.00000 -0.00000 -0.00000 3.13902 D120 -0.00116 -0.00000 -0.00000 0.00000 -0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 -0.00000 0.00000 0.00057 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 -0.00000 -0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.500224D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747131 -1.563763 2.599357 2 9 0 -3.557643 -0.956620 1.729431 3 9 0 -6.923128 -0.957282 -1.513406 4 8 0 -0.782902 0.324088 -1.209759 5 7 0 -2.191448 1.985876 0.816340 6 7 0 1.565467 -1.040960 0.233173 7 7 0 -1.983730 2.729471 -0.291365 8 7 0 -3.807506 3.454273 0.812055 9 7 0 8.668231 0.759156 -1.745512 10 6 0 -1.504158 -0.181153 -0.113047 11 6 0 -0.862870 -1.542494 0.272663 12 6 0 -1.381603 0.814057 1.060324 13 6 0 -2.968661 -0.393865 -0.487143 14 6 0 -0.774668 -2.470213 -0.935757 15 6 0 0.493709 -1.360420 0.886716 16 6 0 -3.929640 -0.773783 0.442630 17 6 0 -3.407232 -0.212312 -1.795937 18 6 0 2.658689 -0.932240 1.061401 19 6 0 -5.260512 -0.969857 0.133248 20 6 0 -4.733908 -0.398507 -2.159673 21 6 0 -3.287269 2.421194 1.450460 22 6 0 2.399404 -1.179305 2.382294 23 6 0 -5.637023 -0.774501 -1.183377 24 6 0 3.956222 -0.572928 0.480104 25 6 0 -2.977921 3.597058 -0.246084 26 6 0 5.120896 -0.526532 1.254025 27 6 0 4.038272 -0.268037 -0.882537 28 6 0 6.333168 -0.183604 0.688077 29 6 0 5.245826 0.075504 -1.460235 30 6 0 6.401976 0.119878 -0.675904 31 6 0 7.652161 0.472719 -1.265727 32 1 0 -1.515926 -1.984384 1.025804 33 1 0 -0.339410 1.116160 1.146260 34 1 0 -1.705989 0.376733 1.999348 35 1 0 -0.102076 -2.047190 -1.677538 36 1 0 -1.756505 -2.606817 -1.385828 37 1 0 -0.393717 -3.443804 -0.632916 38 1 0 -1.027709 1.259999 -1.300212 39 1 0 -2.679605 0.076294 -2.539472 40 1 0 -5.971672 -1.260272 0.890815 41 1 0 -5.066794 -0.256793 -3.176839 42 1 0 -3.654547 1.967366 2.355623 43 1 0 3.074141 -1.158203 3.220549 44 1 0 -3.100054 4.356493 -1.000018 45 1 0 5.085397 -0.764398 2.307536 46 1 0 3.139026 -0.303925 -1.478825 47 1 0 7.227487 -0.151413 1.293075 48 1 0 5.300225 0.310070 -2.513415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433562 0.000000 3 F 8.724420 4.673594 0.000000 4 O 4.518224 4.240075 6.279847 0.000000 5 N 4.941086 3.370238 6.039759 2.975000 0.000000 6 N 2.557699 5.337805 8.666821 3.075751 4.859654 7 N 5.851985 4.488662 6.283565 2.841004 1.350219 8 N 7.008556 4.512204 5.880195 4.799377 2.183541 9 N 9.328326 12.825409 15.687272 9.476299 11.224998 10 C 3.786429 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118849 6.345016 2.384973 3.809213 12 C 3.543184 2.884121 6.361622 2.398289 1.445177 13 C 4.970136 2.361524 4.124132 2.411467 2.822463 14 C 3.954056 4.139945 6.358160 2.807715 4.993380 15 C 1.743190 4.157725 7.805932 2.976997 4.291005 16 C 5.210348 1.351913 3.580603 3.719902 3.282787 17 C 6.197076 3.606222 3.605042 2.741977 3.624107 18 C 2.533413 6.252170 9.921767 4.310577 5.665623 19 C 6.521210 2.334039 2.340068 4.850459 4.315336 20 C 7.351733 4.101246 2.350015 4.127340 4.583235 21 C 5.785865 3.400081 5.780837 4.212657 1.338818 22 C 1.710243 5.996852 10.106205 5.028927 5.791935 23 C 7.462535 3.583495 1.340296 4.976956 4.846704 24 C 3.971303 7.626677 11.067161 5.110731 6.667412 25 C 6.971845 4.997471 6.157335 4.056983 2.084032 26 C 4.692077 8.702185 12.365384 6.453574 7.744298 27 C 4.963275 8.061913 11.001151 4.868408 6.839278 28 C 6.063137 9.975475 13.460107 7.382275 8.797282 29 C 6.277399 9.420208 12.212817 6.039047 8.009080 30 C 6.748278 10.302354 13.394777 7.207577 8.919399 31 C 8.171020 11.690752 14.647365 8.436558 10.174542 32 H 2.788264 2.391651 6.061382 3.296075 4.032762 33 H 3.236363 3.872147 7.397184 2.524855 2.072510 34 H 3.184860 2.297674 6.429430 3.339645 2.055364 35 H 4.387105 4.973703 6.909528 2.511036 5.181750 36 H 4.820565 3.958799 5.425056 3.093398 5.111903 37 H 3.909434 4.666605 7.042106 3.831608 5.900306 38 H 5.131308 4.526886 6.302202 0.971618 2.522098 39 H 6.390608 4.478994 4.486488 2.329597 3.891822 40 H 6.939275 2.573523 2.603335 5.817727 4.983284 41 H 8.299056 5.180616 2.589144 4.749585 5.407649 42 H 5.648278 2.991856 5.848639 4.864017 2.123768 43 H 2.442404 6.800341 11.063277 6.058185 6.587252 44 H 7.925008 5.990697 6.566252 4.655478 3.121625 45 H 4.420938 8.664484 12.603232 6.927705 7.920868 46 H 4.892844 7.454146 10.083402 3.980994 6.238985 47 H 6.759890 10.823945 14.448725 8.405748 9.670141 48 H 7.098052 9.902932 12.329499 6.221265 8.367841 6 7 8 9 10 6 N 0.000000 7 N 5.204622 0.000000 8 N 7.029301 2.251452 0.000000 9 N 7.589787 10.929820 13.017251 0.000000 10 C 3.206514 2.955253 4.401994 10.345367 0.000000 11 C 2.479903 4.452431 5.824904 10.010621 1.553470 12 C 3.579174 2.420420 3.594076 10.434313 1.543458 13 C 4.636367 3.280800 4.147258 11.761386 1.526422 14 C 2.980838 5.377155 6.881315 10.012636 2.539450 15 C 1.295314 4.924712 6.456570 8.845566 2.526196 16 C 5.505584 4.074077 4.245922 12.878052 2.557919 17 C 5.434306 3.597802 4.517265 12.114582 2.540626 18 C 1.375832 6.065488 7.817630 6.845012 4.390074 19 C 6.827080 4.960104 4.705841 14.160830 3.846155 20 C 6.769091 4.564899 4.953111 13.458420 3.829779 21 C 6.084188 2.197318 1.321159 12.486417 3.520831 22 C 2.309396 6.452817 7.903255 7.752071 4.739286 23 C 7.345303 5.140045 5.021097 14.398208 4.310249 24 C 2.448620 6.839885 8.752372 5.378741 5.506456 25 C 6.510244 1.320293 1.352131 12.080349 4.057654 26 C 3.734682 7.966523 9.785628 4.820146 6.773442 27 C 2.820812 6.752706 8.847794 4.820413 5.596265 28 C 4.865487 8.866572 10.774172 3.501953 7.878164 29 C 4.202281 7.789497 9.926842 3.501660 6.887893 30 C 5.056262 8.790785 10.842773 2.586243 7.931858 31 C 6.448703 9.944481 12.022097 1.159586 9.251724 32 H 3.318629 4.916727 5.905592 10.905241 2.132783 33 H 3.019181 2.715387 4.195969 9.467175 2.150701 34 H 3.978901 3.295434 3.911175 11.036062 2.194125 35 H 2.728373 5.317762 7.084800 9.208610 2.809904 36 H 4.013548 5.452106 6.765657 10.960578 2.750908 37 H 3.219032 6.383896 7.831052 10.050952 3.485432 38 H 3.790811 2.022646 4.123564 9.719074 1.926988 39 H 5.191961 3.546488 4.890362 11.396055 2.708411 40 H 7.568954 5.763618 5.188136 15.011832 4.704352 41 H 7.498666 5.171946 5.591878 13.846724 4.699460 42 H 6.387751 3.221642 2.148695 13.043387 3.915947 43 H 3.348770 7.282144 8.627448 7.722168 5.747027 44 H 7.240190 2.096561 2.144317 12.328388 4.891200 45 H 4.095043 8.302648 9.955771 5.620064 7.044262 46 H 2.439312 6.070764 8.223533 5.636788 4.841444 47 H 5.828649 9.780412 11.619097 3.483948 8.844189 48 H 4.828814 7.990432 10.192915 3.483507 7.232060 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053863 0.000000 15 C 1.500173 2.876679 3.848340 2.482303 0.000000 16 C 3.166209 3.065171 1.390071 3.838186 4.484124 17 C 3.538681 3.648950 1.392209 3.573293 4.871562 18 C 3.660040 4.401535 5.861305 4.259336 2.213818 19 C 4.436958 4.368954 2.443201 4.849395 5.816469 20 C 4.712738 4.803816 2.431764 4.633090 6.126479 21 C 4.793301 2.523224 3.432255 5.994419 5.377193 22 C 3.901908 4.474049 6.137321 4.769763 2.429245 23 C 5.049990 5.066193 2.783843 5.155507 6.497266 24 C 4.920035 5.545516 6.994400 5.290149 3.574140 25 C 5.581893 3.464106 3.998207 6.491668 6.157275 26 C 6.148229 6.642077 8.275880 6.582608 4.716052 27 C 5.194220 5.858385 7.019207 5.293090 4.109438 28 C 7.334992 7.787912 9.378132 7.641122 5.960170 29 C 6.552635 7.128919 8.285228 6.557599 5.491145 30 C 7.512739 8.005027 9.386607 7.634154 6.288138 31 C 8.884452 9.334662 10.684522 8.932031 7.696548 32 H 1.090399 2.801876 2.632336 2.152491 2.108865 33 H 2.847038 1.088493 3.444001 4.169691 2.625814 34 H 2.715828 1.085470 2.893233 4.193722 3.015679 35 H 2.153325 4.161708 3.516793 1.086999 2.720664 36 H 2.163783 4.222155 2.678454 1.088682 3.432408 37 H 2.157582 4.687469 3.994210 1.088447 2.727140 38 H 3.217930 2.428216 2.676498 3.756507 3.736839 39 H 3.718750 3.897132 2.125242 3.561655 4.885983 40 H 5.153797 5.039872 3.415774 5.639963 6.466158 41 H 5.587939 5.716722 3.414003 5.323910 6.974931 42 H 4.944825 2.859055 3.758613 6.230489 5.517234 43 H 4.933333 5.330107 7.130684 5.814601 3.485154 44 H 6.436051 4.443752 4.779771 7.212175 7.011276 45 H 6.334668 6.772676 8.533192 6.911521 4.843302 46 H 4.540588 5.304078 6.188324 4.506077 3.702657 47 H 8.272256 8.666183 10.353230 8.624327 6.853509 48 H 7.012700 7.594237 8.542585 6.864641 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619219 6.743743 0.000000 19 C 1.380356 2.780337 7.973495 0.000000 20 C 2.749484 1.388180 8.081502 2.420999 0.000000 21 C 3.411193 4.181965 6.837492 4.138594 4.803805 22 C 6.632009 7.218706 1.368586 7.986012 8.492541 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888508 7.715624 1.466494 9.231795 9.083898 25 C 4.525963 4.134930 7.348158 5.119651 4.765486 26 C 9.090198 9.062559 2.502832 10.451139 10.430096 27 C 8.093174 7.501528 2.474532 9.380391 8.865621 28 C 10.282693 10.052191 3.768504 11.633548 11.429612 29 C 9.409110 8.664349 3.750663 10.677785 10.015437 30 C 10.430342 9.878531 4.258800 11.741204 11.246253 31 C 11.773291 11.093267 5.685438 13.068102 12.448811 32 H 2.762546 3.831383 4.305309 3.980935 4.797674 33 H 4.117855 4.453413 3.632043 5.440120 5.703948 34 H 2.948166 4.200641 4.652264 4.234415 5.202571 35 H 4.557074 3.782176 4.045581 5.572167 4.940089 36 H 3.380205 2.937132 5.318559 4.155152 3.786872 37 H 4.559448 4.569074 4.300679 5.512995 5.517435 38 H 3.949046 2.841755 4.896188 4.994365 4.150328 39 H 3.343374 1.079620 6.517730 3.859914 2.142392 40 H 2.146494 3.859172 8.638277 1.078888 3.402966 41 H 3.828962 2.159402 8.837533 3.391557 1.079594 42 H 3.353970 4.695488 7.066800 4.018128 5.210592 43 H 7.544373 8.250336 2.210335 8.890070 9.512601 44 H 5.393438 4.647776 8.085991 5.858487 5.159875 45 H 9.205914 9.448176 2.733119 10.573910 10.793914 46 H 7.340217 6.554575 2.660498 8.578722 7.902885 47 H 11.206787 11.074428 4.640827 12.568419 12.452208 48 H 9.752094 8.752569 4.615231 10.962308 10.065338 21 22 23 24 25 21 C 0.000000 22 C 6.794863 0.000000 23 C 4.761397 8.801252 0.000000 24 C 7.897754 2.531739 9.738488 0.000000 25 C 2.087250 7.657522 5.201910 8.123944 0.000000 26 C 8.912066 3.017552 11.033370 1.399133 9.211143 27 C 8.144838 3.765026 9.693211 1.398743 8.035607 28 C 9.995949 4.397304 12.130003 2.417581 10.092692 29 C 9.316014 4.943854 10.919504 2.418359 9.028040 30 C 10.183268 5.202022 12.082836 2.792498 10.012891 31 C 11.438766 6.605202 13.347837 4.219155 11.126537 32 H 4.767295 4.221141 4.829879 5.677535 5.908267 33 H 3.238136 3.781275 6.088227 4.663608 3.880106 34 H 2.642262 4.407058 5.187302 5.938905 4.126775 35 H 6.316351 4.846944 5.700839 4.826868 6.494389 36 H 5.972325 5.788619 4.296137 6.344577 6.424869 37 H 6.863768 4.692650 5.909353 5.329419 7.510092 38 H 3.744353 5.590721 5.039704 5.600778 3.221235 39 H 4.667694 7.183080 3.362910 7.319394 4.212410 40 H 4.590470 8.503293 2.156440 9.960131 5.817967 41 H 5.634734 9.354096 2.137071 9.741047 5.273034 42 H 1.077113 6.822945 4.896178 8.239810 3.143660 43 H 7.510849 1.076284 9.768632 2.937797 8.441417 44 H 3.128142 8.504654 5.726860 8.733898 1.077067 45 H 8.999117 2.718877 11.276385 2.156665 9.516321 46 H 7.569957 4.027601 8.793621 2.139527 7.358964 47 H 10.826041 5.055031 13.115512 3.397024 10.980455 48 H 9.690934 5.882258 11.071074 3.398115 9.190907 26 27 28 29 30 26 C 0.000000 27 C 2.409107 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798885 6.118556 8.060096 7.492985 8.367610 33 H 5.703069 5.019573 6.813414 6.250731 7.054016 34 H 6.926598 6.458910 8.164646 7.770919 8.541782 35 H 6.179475 4.576013 7.105030 5.757874 6.928359 36 H 7.654741 6.269181 8.695737 7.498868 8.631319 37 H 6.517820 5.458052 7.591106 6.698838 7.673533 38 H 6.893560 5.307872 7.760141 6.386382 7.542536 39 H 8.694932 6.927761 9.576779 7.998575 9.270917 40 H 11.122741 10.214122 12.353518 11.538804 12.548569 41 H 11.112801 9.389684 12.037527 10.459794 11.744328 42 H 9.189203 8.640727 10.351899 9.866942 10.664756 43 H 2.907822 4.307814 4.240815 5.305468 5.281129 44 H 9.823882 8.506220 10.604142 9.391079 10.408772 45 H 1.080614 3.394026 2.125300 3.863584 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764338 0.000000 33 H 8.372390 3.318444 0.000000 34 H 9.911857 2.561012 1.772582 0.000000 35 H 8.163806 3.051389 4.246993 4.686943 0.000000 36 H 9.900554 2.502253 4.720189 4.512598 1.770709 37 H 8.970828 2.478026 4.895068 4.821553 1.768282 38 H 8.715570 4.021781 2.545520 3.482430 3.454949 39 H 10.417532 4.279221 4.488035 4.651782 3.449025 40 H 13.901898 4.516219 6.118420 4.701562 6.455063 41 H 12.882406 5.766753 6.551515 6.203973 5.486515 42 H 11.966194 4.685984 3.630047 2.540457 6.708435 43 H 6.613988 5.154435 4.596492 5.166915 5.905076 44 H 11.435228 6.842524 4.767329 5.174756 7.103103 45 H 4.570224 6.834374 5.857780 6.893481 6.666052 46 H 4.584428 5.546683 4.583365 6.002928 3.685540 47 H 2.667837 8.937477 7.673736 8.976901 8.132712 48 H 2.667356 8.015641 6.771151 8.334057 5.953169 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935828 4.793015 0.000000 39 H 3.063021 4.609917 2.380269 0.000000 40 H 4.976336 6.180871 5.966166 4.938723 0.000000 41 H 4.437156 6.202116 4.704954 2.493162 4.286208 42 H 6.206784 6.988930 4.556947 5.337473 4.234664 43 H 6.830251 5.665616 6.565833 8.234526 9.341564 44 H 7.102230 8.264603 3.738048 4.568019 6.585551 45 H 7.990436 6.770979 7.381335 9.192144 11.158484 46 H 5.410932 4.801528 4.454149 5.926720 9.462273 47 H 9.691111 8.522442 8.767296 10.625005 13.251761 48 H 7.718622 7.074518 6.512832 7.983296 11.878991 41 42 43 44 45 41 H 0.000000 42 H 6.127761 0.000000 43 H 10.392976 7.469440 0.000000 44 H 5.467086 4.156406 9.292242 0.000000 45 H 11.550022 9.157044 2.243618 10.206128 0.000000 46 H 8.379795 8.124923 4.776831 7.802235 4.282164 47 H 13.082071 11.137185 4.688183 11.499461 2.448149 48 H 10.403680 10.326766 6.323734 9.446089 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901098 0.0620182 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3309925136 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2911770395 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 483. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3633 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 483. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2237 2095. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000610 -0.000003263 -0.000002042 2 9 0.000000376 -0.000003304 -0.000000819 3 9 0.000000141 0.000000043 -0.000000512 4 8 -0.000000253 0.000001409 0.000000677 5 7 -0.000000453 -0.000001752 0.000003064 6 7 0.000000297 0.000000127 -0.000001400 7 7 -0.000000790 -0.000000207 0.000003821 8 7 -0.000000827 -0.000002253 0.000005058 9 7 -0.000000400 0.000004772 0.000000359 10 6 0.000000035 -0.000000358 -0.000000020 11 6 0.000000409 -0.000000544 -0.000001840 12 6 -0.000000183 -0.000001811 0.000001308 13 6 0.000000038 -0.000000159 -0.000000125 14 6 0.000000611 0.000000993 -0.000003077 15 6 0.000000514 -0.000001093 -0.000001717 16 6 0.000000191 -0.000001729 -0.000000516 17 6 -0.000000134 0.000001415 0.000000149 18 6 0.000000247 -0.000000645 -0.000001416 19 6 0.000000298 -0.000001671 -0.000000680 20 6 -0.000000126 0.000001521 0.000000044 21 6 -0.000000691 -0.000002822 0.000003681 22 6 0.000000546 -0.000002541 -0.000001604 23 6 0.000000058 -0.000000012 -0.000000469 24 6 0.000000202 0.000000495 -0.000000994 25 6 -0.000001181 -0.000000426 0.000005216 26 6 0.000000234 -0.000000234 -0.000001009 27 6 -0.000000047 0.000002316 -0.000000587 28 6 0.000000080 0.000000884 -0.000000714 29 6 -0.000000151 0.000003405 -0.000000198 30 6 -0.000000076 0.000002711 -0.000000315 31 6 -0.000000299 0.000003856 0.000000134 32 1 0.000000621 -0.000001797 -0.000002370 33 1 -0.000000259 -0.000001610 0.000001622 34 1 0.000000050 -0.000003184 0.000000812 35 1 0.000000413 0.000002211 -0.000002587 36 1 0.000000589 0.000001345 -0.000003179 37 1 0.000000895 0.000000734 -0.000004419 38 1 -0.000000464 0.000001440 0.000001898 39 1 -0.000000276 0.000002602 0.000000472 40 1 0.000000402 -0.000002884 -0.000001023 41 1 -0.000000234 0.000002786 0.000000250 42 1 -0.000000351 -0.000004176 0.000003050 43 1 0.000000599 -0.000003409 -0.000001679 44 1 -0.000001337 0.000000441 0.000006199 45 1 0.000000378 -0.000001627 -0.000001336 46 1 -0.000000093 0.000002839 -0.000000544 47 1 0.000000131 0.000000332 -0.000000709 48 1 -0.000000344 0.000004835 0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006199 RMS 0.000001817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000022 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= 2.41D-11 DEPred=-9.50D-12 R=-2.54D+00 Trust test=-2.54D+00 RLast= 6.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00075 0.00227 0.00306 0.00396 0.00630 Eigenvalues --- 0.00794 0.00986 0.01277 0.01418 0.01606 Eigenvalues --- 0.01722 0.01870 0.01936 0.02116 0.02121 Eigenvalues --- 0.02180 0.02183 0.02195 0.02224 0.02232 Eigenvalues --- 0.02238 0.02242 0.02256 0.02270 0.02285 Eigenvalues --- 0.02298 0.02316 0.02320 0.02333 0.02472 Eigenvalues --- 0.02513 0.02540 0.03153 0.03469 0.03988 Eigenvalues --- 0.04939 0.05133 0.05214 0.05329 0.05574 Eigenvalues --- 0.05672 0.05747 0.06029 0.06455 0.06663 Eigenvalues --- 0.07644 0.08325 0.08586 0.09384 0.12689 Eigenvalues --- 0.14673 0.15497 0.15594 0.15984 0.15990 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16015 Eigenvalues --- 0.16021 0.16050 0.16077 0.16498 0.17163 Eigenvalues --- 0.18139 0.19532 0.20809 0.21942 0.22198 Eigenvalues --- 0.22611 0.22888 0.23116 0.23875 0.24044 Eigenvalues --- 0.24332 0.24406 0.24701 0.24973 0.25098 Eigenvalues --- 0.25213 0.25856 0.26298 0.27278 0.28046 Eigenvalues --- 0.28555 0.29526 0.30043 0.30333 0.32195 Eigenvalues --- 0.32574 0.33185 0.33902 0.34716 0.34953 Eigenvalues --- 0.34988 0.35060 0.35296 0.35474 0.35887 Eigenvalues --- 0.35933 0.35951 0.36001 0.36026 0.36069 Eigenvalues --- 0.36153 0.36314 0.36438 0.36502 0.36884 Eigenvalues --- 0.37559 0.41685 0.42102 0.42350 0.42993 Eigenvalues --- 0.43557 0.45011 0.45541 0.46381 0.46657 Eigenvalues --- 0.47000 0.47441 0.47866 0.48169 0.48366 Eigenvalues --- 0.48596 0.49782 0.49841 0.51649 0.52734 Eigenvalues --- 0.53540 0.53861 0.56013 0.57385 0.61959 Eigenvalues --- 0.65490 0.67167 1.28731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-8.33252643D-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: 0.78934 0.21066 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001263 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 -0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 -0.00000 -0.00000 0.00000 0.00000 3.23189 R3 2.55474 -0.00000 -0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 -0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 -0.00000 -0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 0.00000 -0.00000 0.00000 0.00000 2.53000 R10 2.44779 -0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 -0.00000 -0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 -0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 -0.00000 -0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 0.00000 -0.00000 0.00000 0.00000 2.19130 R16 2.93563 -0.00000 -0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 0.00000 -0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 -0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 -0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 -0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 -0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 -0.00000 0.00000 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0.00000 -3.13628 D81 0.00087 0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14060 0.00000 -0.00000 0.00000 0.00000 -3.14060 D83 3.13587 -0.00000 0.00000 -0.00000 -0.00000 3.13587 D84 -0.00559 -0.00000 0.00000 -0.00000 0.00000 -0.00559 D85 0.00358 -0.00000 -0.00000 -0.00000 -0.00000 0.00358 D86 -3.13963 0.00000 -0.00000 0.00000 -0.00000 -3.13963 D87 -3.13977 -0.00000 -0.00000 -0.00000 -0.00000 -3.13977 D88 0.00021 -0.00000 -0.00000 -0.00000 -0.00000 0.00021 D89 -3.07207 -0.00000 -0.00001 -0.00000 -0.00001 -3.07207 D90 0.06922 -0.00000 -0.00001 -0.00000 -0.00001 0.06921 D91 0.07135 -0.00000 -0.00001 -0.00000 -0.00001 0.07135 D92 -3.07055 -0.00000 -0.00001 -0.00000 -0.00001 -3.07055 D93 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D94 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D95 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D96 3.13806 -0.00000 0.00000 0.00000 0.00000 3.13806 D97 3.13968 0.00000 -0.00000 0.00000 0.00000 3.13968 D98 -0.00090 0.00000 -0.00000 -0.00000 -0.00000 -0.00090 D99 -0.00204 0.00000 -0.00000 0.00000 0.00000 -0.00204 D100 3.14057 -0.00000 -0.00000 -0.00000 -0.00000 3.14057 D101 -3.13968 0.00000 0.00000 0.00000 0.00000 -3.13968 D102 0.00714 -0.00000 -0.00000 -0.00000 -0.00000 0.00713 D103 0.00222 0.00000 -0.00000 0.00000 -0.00000 0.00222 D104 -3.13415 -0.00000 -0.00000 -0.00000 -0.00000 -3.13415 D105 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D106 0.00050 -0.00000 -0.00000 -0.00000 -0.00000 0.00050 D107 -0.00138 0.00000 0.00000 -0.00000 0.00000 -0.00138 D108 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D109 -0.00167 -0.00000 0.00000 -0.00000 0.00000 -0.00167 D110 -3.14043 -0.00000 -0.00000 -0.00000 -0.00000 -3.14043 D111 3.13478 0.00000 0.00000 0.00000 0.00000 3.13478 D112 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D113 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D114 -3.14101 -0.00000 -0.00000 0.00000 0.00000 -3.14101 D115 3.13999 -0.00000 -0.00000 -0.00000 -0.00000 3.13999 D116 -0.00103 0.00000 -0.00000 0.00000 0.00000 -0.00103 D117 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D120 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D121 0.00057 0.00000 -0.00000 0.00000 0.00000 0.00057 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.759337D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563786 2.599351 2 9 0 -3.557639 -0.956607 1.729436 3 9 0 -6.923134 -0.957271 -1.513390 4 8 0 -0.782903 0.324077 -1.209769 5 7 0 -2.191435 1.985875 0.816333 6 7 0 1.565464 -1.040965 0.233171 7 7 0 -1.983720 2.729466 -0.291377 8 7 0 -3.807488 3.454278 0.812052 9 7 0 8.668224 0.759185 -1.745500 10 6 0 -1.504156 -0.181159 -0.113053 11 6 0 -0.862873 -1.542501 0.272658 12 6 0 -1.381592 0.814054 1.060315 13 6 0 -2.968662 -0.393866 -0.487143 14 6 0 -0.774673 -2.470221 -0.935762 15 6 0 0.493706 -1.360431 0.886711 16 6 0 -3.929640 -0.773775 0.442635 17 6 0 -3.407237 -0.212317 -1.795936 18 6 0 2.658685 -0.932248 1.061399 19 6 0 -5.260513 -0.969845 0.133258 20 6 0 -4.733915 -0.398509 -2.159667 21 6 0 -3.287251 2.421199 1.450457 22 6 0 2.399401 -1.179324 2.382291 23 6 0 -5.637028 -0.774493 -1.183366 24 6 0 3.956218 -0.572928 0.480106 25 6 0 -2.977909 3.597056 -0.246093 26 6 0 5.120890 -0.526529 1.254029 27 6 0 4.038268 -0.268033 -0.882534 28 6 0 6.333161 -0.183594 0.688084 29 6 0 5.245821 0.075515 -1.460230 30 6 0 6.401970 0.119893 -0.675896 31 6 0 7.652155 0.472742 -1.265716 32 1 0 -1.515931 -1.984389 1.025799 33 1 0 -0.339398 1.116153 1.146245 34 1 0 -1.705975 0.376733 1.999342 35 1 0 -0.102078 -2.047201 -1.677542 36 1 0 -1.756510 -2.606822 -1.385834 37 1 0 -0.393726 -3.443814 -0.632919 38 1 0 -1.027707 1.259989 -1.300223 39 1 0 -2.679611 0.076281 -2.539475 40 1 0 -5.971673 -1.260252 0.890830 41 1 0 -5.066804 -0.256799 -3.176832 42 1 0 -3.654524 1.967375 2.355624 43 1 0 3.074139 -1.158228 3.220546 44 1 0 -3.100044 4.356489 -1.000028 45 1 0 5.085390 -0.764397 2.307540 46 1 0 3.139024 -0.303925 -1.478823 47 1 0 7.227479 -0.151399 1.293083 48 1 0 5.300221 0.310083 -2.513409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433558 0.000000 3 F 8.724416 4.673594 0.000000 4 O 4.518231 4.240075 6.279847 0.000000 5 N 4.941093 3.370233 6.039760 2.975000 0.000000 6 N 2.557699 5.337800 8.666821 3.075750 4.859643 7 N 5.851995 4.488656 6.283562 2.841004 1.350219 8 N 7.008561 4.512197 5.880195 4.799378 2.183541 9 N 9.328326 12.825398 15.687274 9.476293 11.224969 10 C 3.786433 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118852 6.345016 2.384973 3.809212 12 C 3.543191 2.884119 6.361623 2.398289 1.445177 13 C 4.970136 2.361524 4.124132 2.411467 2.822463 14 C 3.954052 4.139953 6.358164 2.807713 4.993380 15 C 1.743189 4.157722 7.805931 2.977000 4.291002 16 C 5.210345 1.351913 3.580603 3.719902 3.282784 17 C 6.197077 3.606222 3.605042 2.741977 3.624110 18 C 2.533413 6.252164 9.921766 4.310578 5.665612 19 C 6.521206 2.334039 2.340068 4.850459 4.315335 20 C 7.351731 4.101246 2.350015 4.127340 4.583238 21 C 5.785868 3.400075 5.780839 4.212657 1.338818 22 C 1.710243 5.996845 10.106202 5.028933 5.791933 23 C 7.462532 3.583495 1.340296 4.976956 4.846704 24 C 3.971303 7.626669 11.067161 5.110730 6.667395 25 C 6.971853 4.997464 6.157332 4.056983 2.084033 26 C 4.692077 8.702175 12.365382 6.453573 7.744279 27 C 4.963275 8.061906 11.001153 4.868405 6.839258 28 C 6.063137 9.975464 13.460105 7.382272 8.797260 29 C 6.277399 9.420199 12.212820 6.039042 8.009057 30 C 6.748278 10.302344 13.394778 7.207573 8.919375 31 C 8.171020 11.690742 14.647366 8.436553 10.174515 32 H 2.788263 2.391655 6.061378 3.296075 4.032763 33 H 3.236376 3.872147 7.397184 2.524853 2.072510 34 H 3.184861 2.297674 6.429433 3.339645 2.055364 35 H 4.387101 4.973710 6.909537 2.511035 5.181750 36 H 4.820562 3.958810 5.425062 3.093392 5.111904 37 H 3.909427 4.666612 7.042109 3.831607 5.900306 38 H 5.131317 4.526885 6.302202 0.971618 2.522099 39 H 6.390609 4.478994 4.486488 2.329597 3.891826 40 H 6.939270 2.573523 2.603334 5.817727 4.983281 41 H 8.299055 5.180616 2.589144 4.749585 5.407652 42 H 5.648278 2.991850 5.848644 4.864017 2.123768 43 H 2.442404 6.800333 11.063273 6.058192 6.587252 44 H 7.925018 5.990689 6.566248 4.655478 3.121625 45 H 4.420938 8.664473 12.603229 6.927705 7.920851 46 H 4.892843 7.454140 10.083406 3.980990 6.238967 47 H 6.759890 10.823933 14.448723 8.405746 9.670117 48 H 7.098052 9.902925 12.329503 6.221259 8.367817 6 7 8 9 10 6 N 0.000000 7 N 5.204614 0.000000 8 N 7.029290 2.251452 0.000000 9 N 7.589787 10.929794 13.017218 0.000000 10 C 3.206510 2.955252 4.401994 10.345359 0.000000 11 C 2.479903 4.452430 5.824903 10.010621 1.553470 12 C 3.579162 2.420419 3.594076 10.434290 1.543458 13 C 4.636365 3.280798 4.147257 11.761381 1.526422 14 C 2.980842 5.377153 6.881316 10.012644 2.539450 15 C 1.295314 4.924712 6.456567 8.845566 2.526196 16 C 5.505582 4.074072 4.245917 12.878046 2.557919 17 C 5.434306 3.597803 4.517269 12.114582 2.540626 18 C 1.375832 6.065483 7.817619 6.845012 4.390071 19 C 6.827079 4.960099 4.705837 14.160826 3.846155 20 C 6.769091 4.564899 4.953115 13.458422 3.829779 21 C 6.084176 2.197318 1.321159 12.486384 3.520831 22 C 2.309396 6.452820 7.903252 7.752071 4.739287 23 C 7.345303 5.140042 5.021097 14.398208 4.310249 24 C 2.448620 6.839873 8.752354 5.378740 5.506451 25 C 6.510235 1.320293 1.352130 12.080320 4.057653 26 C 3.734683 7.966509 9.785607 4.820146 6.773436 27 C 2.820812 6.752689 8.847774 4.820413 5.596259 28 C 4.865487 8.866554 10.774146 3.501954 7.878158 29 C 4.202281 7.789477 9.926818 3.501660 6.887886 30 C 5.056262 8.790764 10.842746 2.586243 7.931851 31 C 6.448703 9.944457 12.022066 1.159586 9.251716 32 H 3.318629 4.916726 5.905591 10.905242 2.132782 33 H 3.019166 2.715387 4.195969 9.467147 2.150700 34 H 3.978887 3.295434 3.911176 11.036037 2.194125 35 H 2.728375 5.317761 7.084801 9.208617 2.809905 36 H 4.013551 5.452102 6.765659 10.960585 2.750908 37 H 3.219040 6.383895 7.831052 10.050968 3.485432 38 H 3.790807 2.022645 4.123565 9.719061 1.926988 39 H 5.191961 3.546491 4.890368 11.396057 2.708411 40 H 7.568952 5.763612 5.188130 15.011826 4.704352 41 H 7.498667 5.171947 5.591884 13.846729 4.699460 42 H 6.387738 3.221642 2.148695 13.043353 3.915947 43 H 3.348770 7.282149 8.627446 7.722167 5.747028 44 H 7.240183 2.096561 2.144317 12.328359 4.891199 45 H 4.095043 8.302636 9.955751 5.620065 7.044257 46 H 2.439312 6.070749 8.223516 5.636788 4.841438 47 H 5.828650 9.780393 11.619070 3.483948 8.844182 48 H 4.828813 7.990409 10.192890 3.483507 7.232052 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053866 0.000000 15 C 1.500173 2.876676 3.848339 2.482303 0.000000 16 C 3.166210 3.065171 1.390071 3.838193 4.484123 17 C 3.538680 3.648951 1.392209 3.573293 4.871562 18 C 3.660040 4.401524 5.861303 4.259338 2.213818 19 C 4.436959 4.368954 2.443201 4.849402 5.816467 20 C 4.712737 4.803817 2.431764 4.633091 6.126479 21 C 4.793301 2.523224 3.432256 5.994421 5.377189 22 C 3.901908 4.474046 6.137320 4.769763 2.429245 23 C 5.049990 5.066194 2.783843 5.155512 6.497265 24 C 4.920035 5.545501 6.994397 5.290154 3.574139 25 C 5.581892 3.464106 3.998205 6.491667 6.157275 26 C 6.148229 6.642060 8.275877 6.582613 4.716052 27 C 5.194220 5.858367 7.019205 5.293096 4.109438 28 C 7.334993 7.787893 9.378128 7.641128 5.960170 29 C 6.552635 7.128899 8.285225 6.557606 5.491145 30 C 7.512740 8.005007 9.386603 7.634162 6.288138 31 C 8.884453 9.334640 10.684518 8.932039 7.696548 32 H 1.090399 2.801878 2.632334 2.152491 2.108864 33 H 2.847037 1.088493 3.444001 4.169688 2.625812 34 H 2.715827 1.085470 2.893235 4.193722 3.015673 35 H 2.153325 4.161706 3.516798 1.086999 2.720663 36 H 2.163783 4.222155 2.678457 1.088682 3.432408 37 H 2.157582 4.687468 3.994212 1.088447 2.727141 38 H 3.217930 2.428216 2.676498 3.756505 3.736841 39 H 3.718747 3.897134 2.125242 3.561651 4.885984 40 H 5.153798 5.039872 3.415774 5.639971 6.466156 41 H 5.587937 5.716724 3.414003 5.323910 6.974931 42 H 4.944825 2.859055 3.758615 6.230492 5.517229 43 H 4.933333 5.330106 7.130683 5.814600 3.485154 44 H 6.436050 4.443752 4.779768 7.212174 7.011276 45 H 6.334669 6.772661 8.533188 6.911525 4.843302 46 H 4.540588 5.304061 6.188323 4.506082 3.702656 47 H 8.272257 8.666163 10.353226 8.624333 6.853509 48 H 7.012700 7.594216 8.542583 6.864649 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619215 6.743743 0.000000 19 C 1.380356 2.780337 7.973491 0.000000 20 C 2.749484 1.388180 8.081502 2.420999 0.000000 21 C 3.411191 4.181970 6.837479 4.138593 4.803810 22 C 6.632005 7.218706 1.368586 7.986008 8.492541 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888503 7.715625 1.466494 9.231791 9.083899 25 C 4.525958 4.134932 7.348151 5.119645 4.765487 26 C 9.090192 9.062558 2.502832 10.451134 10.430096 27 C 8.093170 7.501530 2.474532 9.380389 8.865624 28 C 10.282686 10.052190 3.768504 11.633542 11.429613 29 C 9.409106 8.664350 3.750663 10.677783 10.015440 30 C 10.430336 9.878532 4.258800 11.741200 11.246255 31 C 11.773284 11.093267 5.685438 13.068098 12.448813 32 H 2.762545 3.831378 4.305309 3.980933 4.797669 33 H 4.117855 4.453414 3.632031 5.440120 5.703949 34 H 2.948167 4.200643 4.652249 4.234416 5.202574 35 H 4.557082 3.782180 4.045582 5.572176 4.940095 36 H 3.380215 2.937130 5.318561 4.155163 3.786873 37 H 4.559453 4.569072 4.300685 5.513000 5.517434 38 H 3.949046 2.841756 4.896187 4.994365 4.150330 39 H 3.343374 1.079620 6.517732 3.859914 2.142392 40 H 2.146494 3.859172 8.638273 1.078888 3.402966 41 H 3.828962 2.159402 8.837534 3.391557 1.079593 42 H 3.353970 4.695493 7.066784 4.018130 5.210599 43 H 7.544369 8.250337 2.210335 8.890065 9.512600 44 H 5.393432 4.647777 8.085987 5.858481 5.159874 45 H 9.205907 9.448175 2.733119 10.573903 10.793913 46 H 7.340215 6.554577 2.660498 8.578722 7.902889 47 H 11.206779 11.074427 4.640827 12.568413 12.452208 48 H 9.752091 8.752570 4.615230 10.962307 10.065343 21 22 23 24 25 21 C 0.000000 22 C 6.794857 0.000000 23 C 4.761400 8.801249 0.000000 24 C 7.897735 2.531739 9.738487 0.000000 25 C 2.087250 7.657524 5.201907 8.123930 0.000000 26 C 8.912043 3.017552 11.033367 1.399133 9.211127 27 C 8.144817 3.765026 9.693212 1.398743 8.035590 28 C 9.995923 4.397304 12.130001 2.417581 10.092671 29 C 9.315989 4.943854 10.919505 2.418359 9.028018 30 C 10.183240 5.202022 12.082836 2.792498 10.012868 31 C 11.438736 6.605202 13.347837 4.219155 11.126510 32 H 4.767296 4.221140 4.829876 5.677535 5.908266 33 H 3.238136 3.781276 6.088228 4.663588 3.880106 34 H 2.642262 4.407048 5.187305 5.938885 4.126775 35 H 6.316352 4.846942 5.700848 4.826872 6.494389 36 H 5.972328 5.788619 4.296143 6.344581 6.424867 37 H 6.863768 4.692650 5.909355 5.329429 7.510092 38 H 3.744354 5.590727 5.039704 5.600773 3.221236 39 H 4.667700 7.183083 3.362910 7.319396 4.212415 40 H 4.590467 8.503287 2.156440 9.960126 5.817960 41 H 5.634740 9.354096 2.137071 9.741050 5.273037 42 H 1.077113 6.822935 4.896183 8.239788 3.143660 43 H 7.510844 1.076284 9.768629 2.937797 8.441420 44 H 3.128142 8.504658 5.726856 8.733887 1.077067 45 H 8.999096 2.718876 11.276381 2.156665 9.516307 46 H 7.569939 4.027601 8.793624 2.139527 7.358949 47 H 10.826013 5.055031 13.115510 3.397024 10.980433 48 H 9.690909 5.882258 11.071077 3.398115 9.190884 26 27 28 29 30 26 C 0.000000 27 C 2.409107 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798885 6.118557 8.060096 7.492986 8.367611 33 H 5.703049 5.019550 6.813391 6.250705 7.053990 34 H 6.926576 6.458890 8.164623 7.770897 8.541758 35 H 6.179479 4.576018 7.105035 5.757880 6.928364 36 H 7.654745 6.269186 8.695743 7.498874 8.631325 37 H 6.517831 5.458063 7.591119 6.698851 7.673548 38 H 6.893555 5.307864 7.760134 6.386371 7.542526 39 H 8.694934 6.927763 9.576781 7.998578 9.270919 40 H 11.122734 10.214119 12.353511 11.538801 12.548564 41 H 11.112803 9.389689 12.037530 10.459799 11.744333 42 H 9.189177 8.640704 10.351870 9.866916 10.664726 43 H 2.907821 4.307814 4.240814 5.305468 5.281128 44 H 9.823868 8.506204 10.604123 9.391059 10.408750 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372362 3.318448 0.000000 34 H 9.911832 2.561015 1.772582 0.000000 35 H 8.163813 3.051389 4.246988 4.686941 0.000000 36 H 9.900561 2.502253 4.720187 4.512601 1.770709 37 H 8.970843 2.478026 4.895066 4.821553 1.768282 38 H 8.715558 4.021781 2.545518 3.482430 3.454948 39 H 10.417535 4.279216 4.488035 4.651784 3.449026 40 H 13.901893 4.516218 6.118419 4.701563 6.455073 41 H 12.882410 5.766747 6.551516 6.203976 5.486521 42 H 11.966161 4.685985 3.630046 2.540457 6.708437 43 H 6.613988 5.154434 4.596495 5.166907 5.905073 44 H 11.435203 6.842522 4.767329 5.174757 7.103103 45 H 4.570224 6.834375 5.857764 6.893461 6.666055 46 H 4.584428 5.546683 4.583342 6.002911 3.685545 47 H 2.667837 8.937477 7.673714 8.976877 8.132717 48 H 2.667356 8.015642 6.771124 8.334035 5.953176 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935824 4.793014 0.000000 39 H 3.063012 4.609912 2.380273 0.000000 40 H 4.976349 6.180877 5.966165 4.938723 0.000000 41 H 4.437153 6.202113 4.704956 2.493162 4.286208 42 H 6.206790 6.988931 4.556948 5.337479 4.234663 43 H 6.830250 5.665614 6.565840 8.234530 9.341557 44 H 7.102227 8.264602 3.738049 4.568024 6.585543 45 H 7.990440 6.770988 7.381331 9.192145 11.158476 46 H 5.410936 4.801539 4.454140 5.926723 9.462273 47 H 9.691117 8.522455 8.767289 10.625007 13.251753 48 H 7.718627 7.074533 6.512819 7.983299 11.878989 41 42 43 44 45 41 H 0.000000 42 H 6.127769 0.000000 43 H 10.392977 7.469430 0.000000 44 H 5.467088 4.156406 9.292248 0.000000 45 H 11.550023 9.157019 2.243617 10.206116 0.000000 46 H 8.379800 8.124905 4.776831 7.802222 4.282163 47 H 13.082073 11.137154 4.688182 11.499441 2.448149 48 H 10.403686 10.326740 6.323734 9.446066 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901097 0.0620183 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3315047007 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2916892226 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2023. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 2589 2161. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2023. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2374 715. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 2 cycles NFock= 2 Conv=0.95D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000585 -0.000003248 -0.000002023 2 9 0.000000399 -0.000003332 -0.000000864 3 9 0.000000102 0.000000040 -0.000000537 4 8 -0.000000219 0.000001362 0.000000632 5 7 -0.000000569 -0.000001767 0.000003050 6 7 0.000000194 0.000000065 -0.000001311 7 7 -0.000000724 -0.000000027 0.000003841 8 7 -0.000000849 -0.000002272 0.000005065 9 7 -0.000000317 0.000004780 0.000000340 10 6 0.000000050 -0.000000278 -0.000000048 11 6 0.000000479 -0.000000647 -0.000001796 12 6 -0.000000083 -0.000001896 0.000001324 13 6 0.000000052 -0.000000187 -0.000000129 14 6 0.000000582 0.000001020 -0.000003086 15 6 0.000000515 -0.000000976 -0.000001789 16 6 0.000000268 -0.000001721 -0.000000456 17 6 -0.000000161 0.000001435 0.000000108 18 6 0.000000300 -0.000000667 -0.000001466 19 6 0.000000236 -0.000001693 -0.000000698 20 6 -0.000000103 0.000001532 0.000000028 21 6 -0.000000749 -0.000002737 0.000003639 22 6 0.000000524 -0.000002477 -0.000001594 23 6 0.000000110 -0.000000029 -0.000000440 24 6 0.000000186 0.000000468 -0.000000956 25 6 -0.000001152 -0.000000534 0.000005239 26 6 0.000000309 -0.000000207 -0.000000994 27 6 0.000000010 0.000002343 -0.000000666 28 6 0.000000090 0.000000905 -0.000000853 29 6 0.000000003 0.000003436 -0.000000130 30 6 -0.000000007 0.000002739 -0.000000367 31 6 -0.000000648 0.000003751 0.000000247 32 1 0.000000614 -0.000001800 -0.000002379 33 1 -0.000000227 -0.000001625 0.000001655 34 1 0.000000006 -0.000003151 0.000000821 35 1 0.000000398 0.000002197 -0.000002585 36 1 0.000000584 0.000001334 -0.000003192 37 1 0.000000890 0.000000733 -0.000004425 38 1 -0.000000525 0.000001429 0.000001908 39 1 -0.000000269 0.000002639 0.000000480 40 1 0.000000409 -0.000002901 -0.000001009 41 1 -0.000000233 0.000002795 0.000000255 42 1 -0.000000365 -0.000004191 0.000003054 43 1 0.000000612 -0.000003414 -0.000001644 44 1 -0.000001333 0.000000431 0.000006221 45 1 0.000000385 -0.000001640 -0.000001326 46 1 -0.000000089 0.000002854 -0.000000547 47 1 0.000000101 0.000000306 -0.000000696 48 1 -0.000000369 0.000004823 0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006221 RMS 0.000001818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000334 RMS 0.000000047 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=-1.76D-12 R= 1.01D+01 Trust test= 1.01D+01 RLast= 3.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00075 0.00195 0.00307 0.00395 0.00636 Eigenvalues --- 0.00799 0.00991 0.01283 0.01413 0.01606 Eigenvalues --- 0.01747 0.01868 0.01929 0.02116 0.02121 Eigenvalues --- 0.02180 0.02184 0.02195 0.02227 0.02231 Eigenvalues --- 0.02237 0.02243 0.02256 0.02268 0.02286 Eigenvalues --- 0.02296 0.02316 0.02319 0.02332 0.02480 Eigenvalues --- 0.02502 0.02540 0.03143 0.03477 0.03969 Eigenvalues --- 0.04941 0.05146 0.05216 0.05336 0.05577 Eigenvalues --- 0.05673 0.05746 0.06030 0.06466 0.06708 Eigenvalues --- 0.07768 0.08339 0.08607 0.09385 0.12713 Eigenvalues --- 0.14808 0.15548 0.15579 0.15984 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16021 Eigenvalues --- 0.16037 0.16058 0.16079 0.16619 0.17190 Eigenvalues --- 0.18125 0.19636 0.20608 0.21940 0.22275 Eigenvalues --- 0.22488 0.22898 0.23222 0.23970 0.24044 Eigenvalues --- 0.24267 0.24428 0.24701 0.24973 0.25093 Eigenvalues --- 0.25217 0.25846 0.26262 0.27248 0.28007 Eigenvalues --- 0.28467 0.29512 0.30072 0.30365 0.32064 Eigenvalues --- 0.32590 0.33295 0.33936 0.34708 0.34951 Eigenvalues --- 0.34990 0.35056 0.35306 0.35480 0.35907 Eigenvalues --- 0.35932 0.35960 0.35998 0.36028 0.36065 Eigenvalues --- 0.36158 0.36317 0.36443 0.36526 0.36937 Eigenvalues --- 0.37484 0.41918 0.42087 0.42470 0.42991 Eigenvalues --- 0.43546 0.44963 0.45522 0.46366 0.46932 Eigenvalues --- 0.47058 0.47427 0.48010 0.48232 0.48351 Eigenvalues --- 0.48605 0.49708 0.50221 0.51688 0.52606 Eigenvalues --- 0.53565 0.53850 0.55910 0.57346 0.61891 Eigenvalues --- 0.65488 0.67045 1.28897 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-3.85117867D-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= 7.49227888D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006214 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 0.00000 0.00000 0.00000 2.55475 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 -0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 0.00000 0.00000 0.00000 2.55155 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 -0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 -0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 -0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60850 R30 2.62328 -0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 -0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 -0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 -0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 -0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 -0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 -0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 -0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 -0.00000 0.00000 0.00000 0.00000 1.86440 A3 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A4 1.91285 -0.00000 0.00000 -0.00000 -0.00000 1.91285 A5 2.26836 -0.00000 0.00000 0.00000 0.00000 2.26836 A6 1.95327 0.00000 0.00000 0.00000 0.00000 1.95327 A7 1.79047 -0.00000 0.00000 -0.00000 -0.00000 1.79047 A8 1.79172 0.00000 0.00000 -0.00000 -0.00000 1.79172 A9 1.87204 0.00000 0.00000 -0.00000 -0.00000 1.87203 A10 1.89699 0.00000 0.00000 0.00000 0.00000 1.89699 A11 1.92939 -0.00000 0.00000 0.00000 0.00000 1.92939 A12 1.92145 -0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91219 -0.00000 0.00000 0.00000 0.00000 1.91219 A14 1.93088 -0.00000 0.00000 -0.00000 -0.00000 1.93088 A15 1.93906 0.00000 0.00000 -0.00000 -0.00000 1.93906 A16 1.94826 0.00000 0.00000 -0.00000 -0.00000 1.94826 A17 1.85396 -0.00000 0.00000 0.00000 0.00000 1.85396 A18 1.92373 -0.00000 0.00000 0.00000 0.00000 1.92373 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.88394 0.00000 0.00000 0.00000 0.00000 1.88394 A21 1.92835 0.00000 0.00000 -0.00000 -0.00000 1.92835 A22 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A23 1.88101 -0.00000 0.00000 -0.00000 -0.00000 1.88101 A24 1.89125 0.00000 0.00000 0.00000 0.00000 1.89126 A25 1.95427 -0.00000 0.00000 0.00000 0.00000 1.95427 A26 1.90673 0.00000 0.00000 0.00000 0.00000 1.90673 A27 2.13819 -0.00000 0.00000 -0.00000 -0.00000 2.13819 A28 2.11118 0.00000 0.00000 0.00000 0.00000 2.11118 A29 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 A30 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A31 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 A32 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A33 1.90154 -0.00000 0.00000 0.00000 0.00000 1.90154 A34 1.89801 -0.00000 0.00000 -0.00000 -0.00000 1.89801 A35 1.89487 -0.00000 0.00000 -0.00000 -0.00000 1.89487 A36 1.98688 0.00000 0.00000 -0.00000 -0.00000 1.98688 A37 2.11701 0.00000 0.00000 0.00000 0.00000 2.11701 A38 2.17928 -0.00000 0.00000 -0.00000 -0.00000 2.17928 A39 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A40 2.04815 0.00000 0.00000 -0.00000 -0.00000 2.04814 A41 2.15969 -0.00000 0.00000 0.00000 0.00000 2.15969 A42 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A43 2.06007 -0.00000 0.00000 0.00000 0.00000 2.06007 A44 2.09382 0.00000 0.00000 -0.00000 -0.00000 2.09382 A45 2.00006 -0.00000 0.00000 -0.00000 -0.00000 2.00006 A46 2.07577 -0.00000 0.00000 0.00000 0.00000 2.07577 A47 2.20735 0.00000 0.00000 0.00000 0.00000 2.20735 A48 2.04396 -0.00000 0.00000 -0.00000 -0.00000 2.04396 A49 2.11342 -0.00000 0.00000 -0.00000 -0.00000 2.11342 A50 2.12580 0.00000 0.00000 0.00000 0.00000 2.12580 A51 2.06677 0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12228 -0.00000 0.00000 -0.00000 -0.00000 2.12228 A53 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A54 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A55 2.14138 -0.00000 0.00000 -0.00000 -0.00000 2.14138 A56 2.21589 0.00000 0.00000 -0.00000 -0.00000 2.21589 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10740 0.00000 0.00000 -0.00000 -0.00000 2.10740 A59 2.25156 0.00000 0.00000 0.00000 0.00000 2.25156 A60 2.06724 -0.00000 0.00000 0.00000 0.00000 2.06724 A61 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A62 2.13285 0.00000 0.00000 0.00000 0.00000 2.13285 A63 2.12396 0.00000 0.00000 0.00000 0.00000 2.12396 A64 2.08456 -0.00000 0.00000 0.00000 0.00000 2.08457 A65 2.07466 -0.00000 0.00000 -0.00000 -0.00000 2.07465 A66 2.00363 0.00000 0.00000 0.00000 0.00000 2.00363 A67 2.12317 -0.00000 0.00000 0.00000 0.00000 2.12317 A68 2.15637 -0.00000 0.00000 -0.00000 -0.00000 2.15637 A69 2.10857 -0.00000 0.00000 0.00000 0.00000 2.10857 A70 2.09974 0.00000 0.00000 -0.00000 -0.00000 2.09974 A71 2.07486 0.00000 0.00000 -0.00000 -0.00000 2.07486 A72 2.10908 -0.00000 0.00000 0.00000 0.00000 2.10908 A73 2.07370 -0.00000 0.00000 0.00000 0.00000 2.07370 A74 2.10040 0.00000 0.00000 -0.00000 -0.00000 2.10040 A75 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A76 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A77 2.09308 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.13968 D102 0.00713 -0.00000 0.00000 -0.00000 -0.00000 0.00713 D103 0.00222 -0.00000 0.00000 -0.00000 -0.00000 0.00222 D104 -3.13415 0.00000 0.00000 0.00000 0.00000 -3.13415 D105 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D106 0.00050 0.00000 0.00000 0.00000 0.00000 0.00051 D107 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D108 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D109 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 D110 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D111 3.13478 -0.00000 0.00000 -0.00000 -0.00000 3.13478 D112 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D113 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D114 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D115 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D120 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000273 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-2.335002D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747138 -1.563684 2.599373 2 9 0 -3.557656 -0.956667 1.729414 3 9 0 -6.923104 -0.957317 -1.513461 4 8 0 -0.782899 0.324133 -1.209722 5 7 0 -2.191494 1.985879 0.816376 6 7 0 1.565478 -1.040947 0.233176 7 7 0 -1.983756 2.729497 -0.291311 8 7 0 -3.807583 3.454242 0.812064 9 7 0 8.668263 0.759041 -1.745556 10 6 0 -1.504162 -0.181131 -0.113025 11 6 0 -0.862861 -1.542468 0.272675 12 6 0 -1.381637 0.814067 1.060359 13 6 0 -2.968658 -0.393858 -0.487142 14 6 0 -0.774651 -2.470178 -0.935752 15 6 0 0.493718 -1.360384 0.886726 16 6 0 -3.929641 -0.773811 0.442613 17 6 0 -3.407218 -0.212281 -1.795936 18 6 0 2.658700 -0.932210 1.061401 19 6 0 -5.260506 -0.969901 0.133211 20 6 0 -4.733887 -0.398489 -2.159690 21 6 0 -3.287345 2.421163 1.450468 22 6 0 2.399413 -1.179239 2.382301 23 6 0 -5.637006 -0.774521 -1.183412 24 6 0 3.956237 -0.572925 0.480096 25 6 0 -2.977968 3.597061 -0.246047 26 6 0 5.120910 -0.526512 1.254017 27 6 0 4.038292 -0.268080 -0.882555 28 6 0 6.333186 -0.183614 0.688059 29 6 0 5.245850 0.075432 -1.460263 30 6 0 6.401999 0.119822 -0.675932 31 6 0 7.652188 0.472631 -1.265764 32 1 0 -1.515911 -1.984370 1.025814 33 1 0 -0.339450 1.116184 1.146314 34 1 0 -1.706032 0.376729 1.999373 35 1 0 -0.102070 -2.047141 -1.677533 36 1 0 -1.756489 -2.606794 -1.385817 37 1 0 -0.393684 -3.443765 -0.632919 38 1 0 -1.027710 1.260045 -1.300162 39 1 0 -2.679588 0.076353 -2.539457 40 1 0 -5.971670 -1.260344 0.890765 41 1 0 -5.066765 -0.256758 -3.176856 42 1 0 -3.654640 1.967313 2.355612 43 1 0 3.074150 -1.158119 3.220556 44 1 0 -3.100094 4.356507 -0.999971 45 1 0 5.085407 -0.764343 2.307536 46 1 0 3.139047 -0.303980 -1.478844 47 1 0 7.227504 -0.151411 1.293058 48 1 0 5.300252 0.309961 -2.513450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433571 0.000000 3 F 8.724431 4.673594 0.000000 4 O 4.518193 4.240076 6.279848 0.000000 5 N 4.941056 3.370255 6.039758 2.974998 0.000000 6 N 2.557699 5.337821 8.666820 3.075755 4.859695 7 N 5.851943 4.488686 6.283582 2.841006 1.350219 8 N 7.008533 4.512218 5.880169 4.799366 2.183541 9 N 9.328326 12.825450 15.687271 9.476324 11.225104 10 C 3.786411 2.865812 5.650541 1.406505 2.456042 11 C 2.829500 3.118842 6.345017 2.384973 3.809214 12 C 3.543155 2.884128 6.361620 2.398289 1.445178 13 C 4.970131 2.361524 4.124132 2.411467 2.822461 14 C 3.954071 4.139920 6.358142 2.807722 4.993380 15 C 1.743190 4.157733 7.805935 2.976985 4.291013 16 C 5.210353 1.351913 3.580603 3.719902 3.282795 17 C 6.197072 3.606222 3.605042 2.741977 3.624095 18 C 2.533414 6.252194 9.921770 4.310569 5.665657 19 C 6.521221 2.334039 2.340068 4.850460 4.315343 20 C 7.351735 4.101246 2.350015 4.127340 4.583224 21 C 5.785848 3.400091 5.780809 4.212647 1.338818 22 C 1.710243 5.996872 10.106213 5.028903 5.791936 23 C 7.462543 3.583495 1.340296 4.976956 4.846702 24 C 3.971304 7.626706 11.067162 5.110734 6.667470 25 C 6.971809 4.997492 6.157337 4.056976 2.084033 26 C 4.692077 8.702215 12.365388 6.453570 7.744346 27 C 4.963276 8.061945 11.001150 4.868432 6.839366 28 C 6.063138 9.975509 13.460109 7.382279 8.797348 29 C 6.277400 9.420244 12.212815 6.039076 8.009181 30 C 6.748278 10.302390 13.394777 7.207595 8.919488 31 C 8.171020 11.690791 14.647363 8.436581 10.174641 32 H 2.788271 2.391642 6.061394 3.296075 4.032760 33 H 3.236317 3.872153 7.397182 2.524856 2.072510 34 H 3.184846 2.297680 6.429427 3.339645 2.055364 35 H 4.387119 4.973681 6.909497 2.511039 5.181749 36 H 4.820577 3.958761 5.425033 3.093415 5.111901 37 H 3.909462 4.666583 7.042096 3.831612 5.900306 38 H 5.131267 4.526894 6.302211 0.971618 2.522095 39 H 6.390598 4.478995 4.486487 2.329597 3.891804 40 H 6.939290 2.573522 2.603336 5.817728 4.983295 41 H 8.299057 5.180616 2.589143 4.749585 5.407634 42 H 5.648275 2.991854 5.848593 4.864005 2.123768 43 H 2.442403 6.800363 11.063287 6.058156 6.587246 44 H 7.924969 5.990720 6.566263 4.655473 3.121626 45 H 4.420938 8.664511 12.603238 6.927691 7.920895 46 H 4.892845 7.454177 10.083399 3.981032 6.239084 47 H 6.759890 10.823979 14.448728 8.405748 9.670199 48 H 7.098053 9.902969 12.329494 6.221305 8.367958 6 7 8 9 10 6 N 0.000000 7 N 5.204652 0.000000 8 N 7.029340 2.251452 0.000000 9 N 7.589788 10.929915 13.017383 0.000000 10 C 3.206530 2.955259 4.401985 10.345401 0.000000 11 C 2.479902 4.452435 5.824898 10.010620 1.553471 12 C 3.579218 2.420419 3.594076 10.434399 1.543458 13 C 4.636375 3.280812 4.147240 11.761407 1.526421 14 C 2.980822 5.377161 6.881300 10.012605 2.539449 15 C 1.295314 4.924711 6.456577 8.845567 2.526196 16 C 5.505594 4.074098 4.245918 12.878078 2.557919 17 C 5.434307 3.597805 4.517228 12.114588 2.540626 18 C 1.375833 6.065503 7.817669 6.845011 4.390082 19 C 6.827086 4.960127 4.705833 14.160848 3.846155 20 C 6.769089 4.564906 4.953070 13.458418 3.829779 21 C 6.084233 2.197318 1.321158 12.486544 3.520822 22 C 2.309396 6.452797 7.903264 7.752071 4.739280 23 C 7.345304 5.140061 5.021071 14.398213 4.310248 24 C 2.448620 6.839925 8.752438 5.378740 5.506474 25 C 6.510275 1.320293 1.352131 12.080463 4.057651 26 C 3.734683 7.966550 9.785690 4.820145 6.773454 27 C 2.820813 6.752785 8.847890 4.820413 5.596297 28 C 4.865488 8.866618 10.774255 3.501952 7.878183 29 C 4.202282 7.789590 9.926957 3.501660 6.887927 30 C 5.056263 8.790861 10.842880 2.586242 7.931886 31 C 6.448703 9.944568 12.022218 1.159586 9.251755 32 H 3.318626 4.916731 5.905586 10.905237 2.132783 33 H 3.019236 2.715380 4.195972 9.467279 2.150701 34 H 3.978949 3.295434 3.911177 11.036152 2.194126 35 H 2.728361 5.317765 7.084782 9.208584 2.809901 36 H 4.013537 5.452118 6.765635 10.960552 2.750910 37 H 3.219002 6.383901 7.831040 10.050891 3.485432 38 H 3.790819 2.022646 4.123554 9.719119 1.926989 39 H 5.191959 3.546480 4.890317 11.396055 2.708412 40 H 7.568961 5.763644 5.188139 15.011853 4.704351 41 H 7.498661 5.171947 5.591828 13.846713 4.699459 42 H 6.387801 3.221642 2.148695 13.043521 3.915934 43 H 3.348770 7.282114 8.627454 7.722168 5.747018 44 H 7.240216 2.096561 2.144317 12.328499 4.891199 45 H 4.095043 8.302650 9.955811 5.620063 7.044266 46 H 2.439314 6.070860 8.223635 5.636788 4.841482 47 H 5.828649 9.780448 11.619175 3.483946 8.844204 48 H 4.828814 7.990547 10.193048 3.483508 7.232100 11 12 13 14 15 11 C 0.000000 12 C 2.538274 0.000000 13 C 2.516150 2.524376 0.000000 14 C 1.526015 3.890907 3.053853 0.000000 15 C 1.500173 2.876690 3.848341 2.482303 0.000000 16 C 3.166205 3.065174 1.390071 3.838165 4.484129 17 C 3.538687 3.648943 1.392209 3.573293 4.871562 18 C 3.660040 4.401569 5.861311 4.259327 2.213818 19 C 4.436955 4.368955 2.443202 4.849372 5.816473 20 C 4.712742 4.803810 2.431764 4.633084 6.126480 21 C 4.793296 2.523225 3.432235 5.994405 5.377206 22 C 3.901908 4.474052 6.137321 4.769767 2.429245 23 C 5.049990 5.066191 2.783843 5.155491 6.497268 24 C 4.920034 5.545570 6.994410 5.290132 3.574140 25 C 5.581892 3.464105 3.998205 6.491663 6.157276 26 C 6.148228 6.642122 8.275889 6.582596 4.716052 27 C 5.194220 5.858463 7.019224 5.293060 4.109439 28 C 7.334992 7.787969 9.378144 7.641105 5.960171 29 C 6.552635 7.129004 8.285248 6.557566 5.491146 30 C 7.512739 8.005103 9.386624 7.634128 6.288139 31 C 8.884451 9.334743 10.684541 8.932002 7.696548 32 H 1.090399 2.801870 2.632345 2.152490 2.108865 33 H 2.847039 1.088493 3.444000 4.169699 2.625823 34 H 2.715831 1.085470 2.893231 4.193722 3.015700 35 H 2.153326 4.161713 3.516775 1.086999 2.720666 36 H 2.163783 4.222154 2.678443 1.088682 3.432407 37 H 2.157581 4.687470 3.994205 1.088447 2.727137 38 H 3.217929 2.428213 2.676504 3.756513 3.736826 39 H 3.718759 3.897124 2.125243 3.561667 4.885981 40 H 5.153791 5.039876 3.415774 5.639935 6.466163 41 H 5.587945 5.716715 3.414003 5.323910 6.974931 42 H 4.944818 2.859056 3.758583 6.230469 5.517252 43 H 4.933333 5.330104 7.130683 5.814608 3.485155 44 H 6.436051 4.443752 4.779773 7.212173 7.011273 45 H 6.334669 6.772702 8.533197 6.911517 4.843302 46 H 4.540588 5.304165 6.188345 4.506040 3.702658 47 H 8.272256 8.666233 10.353241 8.624312 6.853509 48 H 7.012699 7.594332 8.542609 6.864602 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619232 6.743741 0.000000 19 C 1.380356 2.780337 7.973505 0.000000 20 C 2.749483 1.388179 8.081500 2.420999 0.000000 21 C 3.411184 4.181930 6.837538 4.138580 4.803766 22 C 6.632020 7.218700 1.368586 7.986025 8.492540 23 C 2.357765 2.379759 8.595511 1.383266 1.382079 24 C 7.888525 7.715624 1.466493 9.231808 9.083895 25 C 4.525975 4.134912 7.348180 5.119664 4.765470 26 C 9.090215 9.062556 2.502832 10.451153 10.430092 27 C 8.093194 7.501533 2.474532 9.380404 8.865619 28 C 10.282713 10.052190 3.768504 11.633563 11.429608 29 C 9.409133 8.664355 3.750664 10.677800 10.015436 30 C 10.430364 9.878534 4.258800 11.741219 11.246250 31 C 11.773315 11.093271 5.685437 13.068118 12.448808 32 H 2.762548 3.831399 4.305309 3.980940 4.797690 33 H 4.117857 4.453409 3.632084 5.440121 5.703944 34 H 2.948166 4.200636 4.652311 4.234414 5.202565 35 H 4.557048 3.782160 4.045576 5.572137 4.940067 36 H 3.380174 2.937141 5.318553 4.155118 3.786871 37 H 4.559432 4.569079 4.300660 5.512978 5.517436 38 H 3.949055 2.841759 4.896180 4.994375 4.150335 39 H 3.343374 1.079620 6.517722 3.859915 2.142392 40 H 2.146494 3.859172 8.638292 1.078888 3.402966 41 H 3.828962 2.159402 8.837527 3.391557 1.079593 42 H 3.353946 4.695444 7.066858 4.018096 5.210542 43 H 7.544385 8.250329 2.210336 8.890085 9.512599 44 H 5.393455 4.647764 8.086006 5.858507 5.159866 45 H 9.205929 9.448171 2.733119 10.573924 10.793911 46 H 7.340238 6.554582 2.660498 8.578734 7.902884 47 H 11.206807 11.074425 4.640827 12.568435 12.452204 48 H 9.752118 8.752577 4.615230 10.962321 10.065337 21 22 23 24 25 21 C 0.000000 22 C 6.794882 0.000000 23 C 4.761369 8.801258 0.000000 24 C 7.897826 2.531739 9.738491 0.000000 25 C 2.087250 7.657512 5.201910 8.123993 0.000000 26 C 8.912134 3.017552 11.033374 1.399133 9.211183 27 C 8.144935 3.765026 9.693214 1.398743 8.035693 28 C 9.996036 4.397305 12.130007 2.417581 10.092752 29 C 9.316127 4.943855 10.919507 2.418359 9.028144 30 C 10.183375 5.202022 12.082841 2.792499 10.012980 31 C 11.438884 6.605202 13.347841 4.219155 11.126640 32 H 4.767288 4.221144 4.829891 5.677533 5.908267 33 H 3.238142 3.781270 6.088226 4.663675 3.880103 34 H 2.642264 4.407079 5.187298 5.938967 4.126776 35 H 6.316337 4.846950 5.700811 4.826855 6.494379 36 H 5.972301 5.788622 4.296115 6.344563 6.424866 37 H 6.863757 4.692656 5.909344 5.329384 7.510089 38 H 3.744344 5.590689 5.039713 5.600787 3.221228 39 H 4.667655 7.183068 3.362910 7.319387 4.212380 40 H 4.590465 8.503311 2.156441 9.960147 5.817988 41 H 5.634690 9.354091 2.137071 9.741038 5.273010 42 H 1.077113 6.822981 4.896134 8.239892 3.143660 43 H 7.510864 1.076284 9.768640 2.937798 8.441399 44 H 3.128142 8.504635 5.726869 8.733940 1.077067 45 H 8.999166 2.718877 11.276390 2.156665 9.516337 46 H 7.570059 4.027602 8.793623 2.139527 7.359062 47 H 10.826123 5.055031 13.115517 3.397023 10.980507 48 H 9.691060 5.882259 11.071077 3.398115 9.191033 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783031 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399028 1.397793 0.000000 31 C 3.708767 3.708874 2.447008 2.446643 1.426657 32 H 6.798883 6.118553 8.060094 7.492981 8.367607 33 H 5.703121 5.019674 6.813482 6.250839 7.054109 34 H 6.926654 6.458989 8.164713 7.771005 8.541863 35 H 6.179468 4.575985 7.105017 5.757844 6.928336 36 H 7.654731 6.269158 8.695723 7.498841 8.631297 37 H 6.517794 5.457995 7.591070 6.698775 7.673481 38 H 6.893558 5.307912 7.760152 6.386430 7.542569 39 H 8.694922 6.927761 9.576770 7.998577 9.270913 40 H 11.122760 10.214137 12.353538 11.538821 12.548589 41 H 11.112791 9.389675 12.037516 10.459783 11.744317 42 H 9.189285 8.640828 10.351999 9.867059 10.664871 43 H 2.907823 4.307815 4.240815 5.305469 5.281130 44 H 9.823912 8.506300 10.604193 9.391179 10.408855 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140084 3.862380 1.080215 3.399880 2.152196 48 H 3.863375 2.141610 3.400034 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764334 0.000000 33 H 8.372489 3.318435 0.000000 34 H 9.911942 2.561006 1.772582 0.000000 35 H 8.163781 3.051389 4.247009 4.686948 0.000000 36 H 9.900529 2.502250 4.720196 4.512590 1.770709 37 H 8.970770 2.478028 4.895074 4.821555 1.768281 38 H 8.715609 4.021782 2.545514 3.482427 3.454952 39 H 10.417530 4.279238 4.488029 4.651776 3.449020 40 H 13.901918 4.516220 6.118422 4.701563 6.455030 41 H 12.882393 5.766771 6.551509 6.203965 5.486496 42 H 11.966320 4.685971 3.630056 2.540461 6.708417 43 H 6.613989 5.154439 4.596477 5.166931 5.905084 44 H 11.435328 6.842526 4.767325 5.174757 7.103094 45 H 4.570223 6.834374 5.857807 6.893522 6.666053 46 H 4.584427 5.546680 4.583478 6.003012 3.685502 47 H 2.667837 8.937474 7.673795 8.976963 8.132703 48 H 2.667356 8.015636 6.771272 8.334150 5.953131 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935847 4.793019 0.000000 39 H 3.063049 4.609932 2.380269 0.000000 40 H 4.976294 6.180847 5.966177 4.938723 0.000000 41 H 4.437163 6.202122 4.704959 2.493161 4.286209 42 H 6.206748 6.988914 4.556937 5.337430 4.234640 43 H 6.830256 5.665626 6.565795 8.234511 9.341586 44 H 7.102233 8.264601 3.738044 4.567993 6.585579 45 H 7.990433 6.770968 7.381316 9.192130 11.158504 46 H 5.410903 4.801461 4.454208 5.926725 9.462286 47 H 9.691099 8.522410 8.767300 10.624995 13.251783 48 H 7.718589 7.074445 6.512897 7.983302 11.879006 41 42 43 44 45 41 H 0.000000 42 H 6.127707 0.000000 43 H 10.392970 7.469476 0.000000 44 H 5.467068 4.156406 9.292214 0.000000 45 H 11.550013 9.157111 2.243618 10.206132 0.000000 46 H 8.379787 8.125024 4.776833 7.802329 4.282164 47 H 13.082059 11.137283 4.688183 11.499503 2.448148 48 H 10.403669 10.326892 6.323735 9.446215 4.943905 46 47 48 46 H 0.000000 47 H 4.941881 0.000000 48 H 2.473488 4.291464 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901110 0.0620177 0.0603136 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3298419094 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2900264202 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.chk" B after Tr= 0.000001 -0.000003 -0.000004 Rot= 1.000000 0.000002 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 585. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3570 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 585. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2600 2149. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000623 -0.000003289 -0.000002204 2 9 0.000000321 -0.000003263 -0.000000837 3 9 0.000000235 0.000000059 -0.000000441 4 8 -0.000000152 0.000001376 0.000000609 5 7 -0.000000207 -0.000001840 0.000002773 6 7 0.000000704 0.000000284 -0.000001570 7 7 -0.000001051 -0.000000603 0.000003913 8 7 -0.000000883 -0.000002010 0.000004772 9 7 -0.000000489 0.000004831 0.000000333 10 6 0.000000121 -0.000000334 0.000000055 11 6 0.000000217 -0.000000372 -0.000001885 12 6 -0.000000255 -0.000001442 0.000001485 13 6 -0.000000040 -0.000000170 -0.000000201 14 6 0.000000616 0.000000809 -0.000003162 15 6 0.000000292 -0.000001217 -0.000001390 16 6 -0.000000049 -0.000001818 -0.000000445 17 6 -0.000000089 0.000001375 0.000000162 18 6 0.000000087 -0.000000719 -0.000001175 19 6 0.000000542 -0.000001606 -0.000000591 20 6 -0.000000201 0.000001468 0.000000077 21 6 -0.000000397 -0.000003003 0.000003829 22 6 0.000000707 -0.000002547 -0.000001652 23 6 -0.000000060 0.000000012 -0.000000624 24 6 0.000000298 0.000000511 -0.000000947 25 6 -0.000001214 -0.000000234 0.000005459 26 6 0.000000196 -0.000000283 -0.000001017 27 6 -0.000000129 0.000002327 -0.000000668 28 6 0.000000011 0.000000781 -0.000000251 29 6 -0.000000529 0.000003372 -0.000000339 30 6 -0.000000189 0.000002744 -0.000000313 31 6 0.000000212 0.000003876 0.000000018 32 1 0.000000610 -0.000001784 -0.000002357 33 1 -0.000000281 -0.000001627 0.000001687 34 1 0.000000075 -0.000003231 0.000000682 35 1 0.000000442 0.000002248 -0.000002619 36 1 0.000000629 0.000001362 -0.000003144 37 1 0.000000891 0.000000751 -0.000004411 38 1 -0.000000530 0.000001422 0.000001895 39 1 -0.000000264 0.000002592 0.000000493 40 1 0.000000377 -0.000002865 -0.000001036 41 1 -0.000000245 0.000002782 0.000000210 42 1 -0.000000411 -0.000004212 0.000003120 43 1 0.000000563 -0.000003405 -0.000001817 44 1 -0.000001317 0.000000424 0.000006159 45 1 0.000000386 -0.000001614 -0.000001379 46 1 -0.000000043 0.000002848 -0.000000528 47 1 0.000000184 0.000000344 -0.000000723 48 1 -0.000000315 0.000004891 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006159 RMS 0.000001822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000409 RMS 0.000000096 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= 6.82D-12 DEPred=-2.34D-11 R=-2.92D-01 Trust test=-2.92D-01 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00076 0.00244 0.00361 0.00387 0.00644 Eigenvalues --- 0.00793 0.00980 0.01236 0.01416 0.01607 Eigenvalues --- 0.01736 0.01873 0.01944 0.02118 0.02121 Eigenvalues --- 0.02180 0.02181 0.02196 0.02227 0.02232 Eigenvalues --- 0.02240 0.02243 0.02256 0.02270 0.02285 Eigenvalues --- 0.02298 0.02316 0.02320 0.02333 0.02469 Eigenvalues --- 0.02531 0.02544 0.03163 0.03486 0.03957 Eigenvalues --- 0.04940 0.05145 0.05214 0.05346 0.05573 Eigenvalues --- 0.05671 0.05745 0.06030 0.06476 0.06676 Eigenvalues --- 0.07707 0.08327 0.08573 0.09369 0.12682 Eigenvalues --- 0.14625 0.15439 0.15592 0.15984 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16010 0.16018 Eigenvalues --- 0.16033 0.16055 0.16077 0.16561 0.17197 Eigenvalues --- 0.18082 0.19648 0.20630 0.21910 0.22167 Eigenvalues --- 0.22445 0.22845 0.23091 0.23872 0.23990 Eigenvalues --- 0.24243 0.24431 0.24704 0.24975 0.25097 Eigenvalues --- 0.25204 0.25850 0.26269 0.27147 0.27945 Eigenvalues --- 0.28493 0.29507 0.30064 0.30246 0.32168 Eigenvalues --- 0.32555 0.33187 0.33894 0.34708 0.34952 Eigenvalues --- 0.34989 0.35053 0.35296 0.35481 0.35886 Eigenvalues --- 0.35934 0.35959 0.35999 0.36022 0.36068 Eigenvalues --- 0.36152 0.36300 0.36459 0.36524 0.36873 Eigenvalues --- 0.37573 0.41905 0.42087 0.42524 0.43021 Eigenvalues --- 0.43549 0.44818 0.45485 0.46384 0.46702 Eigenvalues --- 0.47012 0.47430 0.47966 0.48181 0.48340 Eigenvalues --- 0.48561 0.49791 0.49906 0.51632 0.52513 Eigenvalues --- 0.53538 0.53852 0.55985 0.57336 0.61777 Eigenvalues --- 0.65486 0.67101 1.28884 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-1.56574397D-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= 7.62884354D-04 Quartic linear search produced a step of -0.47750. Iteration 1 RMS(Cart)= 0.00002787 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 -0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 -0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55475 -0.00000 -0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55155 -0.00000 -0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 -0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 -0.00000 -0.00000 0.00000 -0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 -0.00000 -0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 -0.00000 -0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 -0.00000 -0.00000 0.00000 -0.00000 2.19130 R16 2.93563 -0.00000 -0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 0.00000 0.00000 -0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 -0.00000 -0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 0.00000 -0.00000 0.00000 -0.00000 2.63089 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60850 -0.00000 -0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 -0.00000 -0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 -0.00000 0.00000 -0.00000 0.00000 2.77127 R34 2.61399 0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 -0.00000 -0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 0.00000 -0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 -0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 -0.00000 -0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R42 2.03536 0.00000 0.00000 -0.00000 0.00000 2.03536 R43 2.60994 -0.00000 -0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 -0.00000 -0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 -0.00000 -0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 0.00000 0.00000 0.00000 0.00000 2.64378 R48 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 0.00000 0.00000 0.00000 0.00000 1.56033 A2 1.86440 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1.88394 A21 1.92835 0.00000 0.00000 -0.00000 0.00000 1.92835 A22 1.90162 -0.00000 0.00000 -0.00000 0.00000 1.90162 A23 1.88101 0.00000 0.00000 0.00000 0.00000 1.88101 A24 1.89126 -0.00000 -0.00000 -0.00000 -0.00000 1.89126 A25 1.95427 0.00000 -0.00000 -0.00000 -0.00000 1.95427 A26 1.90673 0.00000 -0.00000 0.00000 0.00000 1.90673 A27 2.13819 0.00000 0.00000 0.00000 0.00000 2.13819 A28 2.11118 -0.00000 -0.00000 -0.00000 -0.00000 2.11118 A29 2.03382 -0.00000 -0.00000 -0.00000 -0.00000 2.03382 A30 1.91725 -0.00000 -0.00000 -0.00000 -0.00000 1.91725 A31 1.93000 -0.00000 -0.00000 -0.00000 -0.00000 1.93000 A32 1.92164 -0.00000 -0.00000 -0.00000 -0.00000 1.92164 A33 1.90154 0.00000 -0.00000 0.00000 0.00000 1.90154 A34 1.89801 0.00000 0.00000 0.00000 0.00000 1.89801 A35 1.89487 0.00000 0.00000 0.00000 0.00000 1.89487 A36 1.98688 -0.00000 0.00000 -0.00000 0.00000 1.98688 A37 2.11701 -0.00000 -0.00000 0.00000 -0.00000 2.11701 A38 2.17928 0.00000 0.00000 -0.00000 0.00000 2.17928 A39 2.07532 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-0.00000 -0.00000 -0.00000 -3.13993 D119 3.13902 0.00000 0.00000 -0.00000 -0.00000 3.13902 D120 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D121 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 0.00000 -0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.608077D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747134 -1.563720 2.599367 2 9 0 -3.557653 -0.956639 1.729423 3 9 0 -6.923115 -0.957298 -1.513437 4 8 0 -0.782899 0.324108 -1.209739 5 7 0 -2.191470 1.985877 0.816357 6 7 0 1.565473 -1.040958 0.233175 7 7 0 -1.983743 2.729481 -0.291341 8 7 0 -3.807541 3.454259 0.812060 9 7 0 8.668243 0.759107 -1.745535 10 6 0 -1.504160 -0.181143 -0.113035 11 6 0 -0.862866 -1.542483 0.272671 12 6 0 -1.381619 0.814062 1.060342 13 6 0 -2.968659 -0.393862 -0.487142 14 6 0 -0.774661 -2.470198 -0.935752 15 6 0 0.493713 -1.360404 0.886722 16 6 0 -3.929642 -0.773794 0.442621 17 6 0 -3.407223 -0.212299 -1.795937 18 6 0 2.658694 -0.932227 1.061401 19 6 0 -5.260510 -0.969876 0.133228 20 6 0 -4.733896 -0.398500 -2.159684 21 6 0 -3.287304 2.421181 1.450465 22 6 0 2.399409 -1.179271 2.382298 23 6 0 -5.637014 -0.774510 -1.183397 24 6 0 3.956229 -0.572928 0.480100 25 6 0 -2.977943 3.597058 -0.246067 26 6 0 5.120904 -0.526530 1.254019 27 6 0 4.038279 -0.268052 -0.882545 28 6 0 6.333177 -0.183615 0.688066 29 6 0 5.245834 0.075477 -1.460248 30 6 0 6.401985 0.119853 -0.675918 31 6 0 7.652172 0.472680 -1.265745 32 1 0 -1.515919 -1.984377 1.025812 33 1 0 -0.339430 1.116171 1.146287 34 1 0 -1.706010 0.376731 1.999361 35 1 0 -0.102077 -2.047167 -1.677535 36 1 0 -1.756499 -2.606811 -1.385817 37 1 0 -0.393699 -3.443786 -0.632914 38 1 0 -1.027707 1.260019 -1.300186 39 1 0 -2.679593 0.076318 -2.539465 40 1 0 -5.971674 -1.260302 0.890788 41 1 0 -5.066776 -0.256780 -3.176851 42 1 0 -3.654589 1.967344 2.355620 43 1 0 3.074146 -1.158156 3.220553 44 1 0 -3.100073 4.356497 -0.999997 45 1 0 5.085404 -0.764386 2.307532 46 1 0 3.139033 -0.303941 -1.478831 47 1 0 7.227497 -0.151423 1.293063 48 1 0 5.300234 0.310031 -2.513430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433570 0.000000 3 F 8.724427 4.673594 0.000000 4 O 4.518206 4.240076 6.279848 0.000000 5 N 4.941068 3.370244 6.039759 2.974999 0.000000 6 N 2.557699 5.337817 8.666820 3.075752 4.859676 7 N 5.851962 4.488670 6.283570 2.841004 1.350219 8 N 7.008541 4.512208 5.880185 4.799373 2.183541 9 N 9.328326 12.825430 15.687268 9.476307 11.225045 10 C 3.786419 2.865812 5.650541 1.406505 2.456042 11 C 2.829499 3.118848 6.345017 2.384973 3.809213 12 C 3.543167 2.884124 6.361621 2.398289 1.445177 13 C 4.970133 2.361524 4.124132 2.411467 2.822462 14 C 3.954064 4.139935 6.358150 2.807719 4.993380 15 C 1.743190 4.157733 7.805934 2.976990 4.291009 16 C 5.210352 1.351913 3.580603 3.719903 3.282789 17 C 6.197073 3.606222 3.605042 2.741977 3.624102 18 C 2.533413 6.252185 9.921769 4.310570 5.665639 19 C 6.521218 2.334039 2.340068 4.850460 4.315339 20 C 7.351734 4.101246 2.350015 4.127340 4.583231 21 C 5.785853 3.400084 5.780826 4.212653 1.338818 22 C 1.710243 5.996865 10.106210 5.028912 5.791934 23 C 7.462540 3.583495 1.340296 4.976956 4.846703 24 C 3.971303 7.626694 11.067161 5.110730 6.667440 25 C 6.971824 4.997478 6.157334 4.056980 2.084033 26 C 4.692077 8.702204 12.365386 6.453571 7.744324 27 C 4.963275 8.061930 11.001147 4.868415 6.839315 28 C 6.063137 9.975495 13.460107 7.382275 8.797315 29 C 6.277399 9.420226 12.212812 6.039056 8.009123 30 C 6.748278 10.302373 13.394775 7.207583 8.919440 31 C 8.171020 11.690773 14.647361 8.436565 10.174586 32 H 2.788268 2.391651 6.061390 3.296075 4.032761 33 H 3.236337 3.872150 7.397183 2.524854 2.072510 34 H 3.184850 2.297677 6.429430 3.339645 2.055364 35 H 4.387114 4.973693 6.909508 2.511035 5.181748 36 H 4.820571 3.958781 5.425044 3.093410 5.111903 37 H 3.909449 4.666599 7.042104 3.831609 5.900306 38 H 5.131284 4.526890 6.302206 0.971618 2.522096 39 H 6.390600 4.478995 4.486487 2.329597 3.891815 40 H 6.939285 2.573522 2.603335 5.817728 4.983288 41 H 8.299056 5.180616 2.589143 4.749586 5.407643 42 H 5.648273 2.991854 5.848623 4.864012 2.123768 43 H 2.442404 6.800355 11.063283 6.058167 6.587246 44 H 7.924986 5.990704 6.566254 4.655476 3.121625 45 H 4.420938 8.664503 12.603236 6.927698 7.920887 46 H 4.892844 7.454160 10.083397 3.981005 6.239024 47 H 6.759890 10.823966 14.448726 8.405747 9.670172 48 H 7.098052 9.902949 12.329491 6.221279 8.367889 6 7 8 9 10 6 N 0.000000 7 N 5.204638 0.000000 8 N 7.029322 2.251452 0.000000 9 N 7.589788 10.929862 13.017309 0.000000 10 C 3.206522 2.955254 4.401990 10.345381 0.000000 11 C 2.479903 4.452432 5.824902 10.010620 1.553471 12 C 3.579198 2.420419 3.594076 10.434352 1.543458 13 C 4.636371 3.280803 4.147251 11.761394 1.526422 14 C 2.980829 5.377156 6.881308 10.012622 2.539449 15 C 1.295314 4.924711 6.456574 8.845566 2.526196 16 C 5.505591 4.074084 4.245919 12.878064 2.557920 17 C 5.434305 3.597802 4.517251 12.114580 2.540626 18 C 1.375832 6.065496 7.817649 6.845011 4.390078 19 C 6.827085 4.960111 4.705837 14.160837 3.846156 20 C 6.769089 4.564900 4.953095 13.458414 3.829779 21 C 6.084212 2.197318 1.321159 12.486473 3.520827 22 C 2.309396 6.452806 7.903257 7.752071 4.739282 23 C 7.345304 5.140049 5.021086 14.398207 4.310249 24 C 2.448620 6.839905 8.752403 5.378740 5.506464 25 C 6.510261 1.320293 1.352130 12.080399 4.057652 26 C 3.734682 7.966540 9.785660 4.820146 6.773448 27 C 2.820813 6.752738 8.847835 4.820413 5.596278 28 C 4.865487 8.866596 10.774213 3.501953 7.878173 29 C 4.202281 7.789536 9.926891 3.501660 6.887907 30 C 5.056262 8.790819 10.842822 2.586243 7.931870 31 C 6.448703 9.944520 12.022151 1.159586 9.251737 32 H 3.318628 4.916728 5.905590 10.905239 2.132783 33 H 3.019210 2.715384 4.195970 9.467223 2.150701 34 H 3.978926 3.295434 3.911177 11.036104 2.194125 35 H 2.728368 5.317760 7.084789 9.208600 2.809900 36 H 4.013543 5.452112 6.765649 10.960568 2.750911 37 H 3.219013 6.383897 7.831047 10.050922 3.485432 38 H 3.790814 2.022645 4.123560 9.719090 1.926988 39 H 5.191957 3.546483 4.890345 11.396048 2.708411 40 H 7.568959 5.763626 5.188136 15.011841 4.704352 41 H 7.498662 5.171945 5.591859 13.846712 4.699459 42 H 6.387777 3.221642 2.148695 13.043447 3.915942 43 H 3.348770 7.282126 8.627446 7.722167 5.747021 44 H 7.240204 2.096561 2.144317 12.328435 4.891199 45 H 4.095042 8.302656 9.955797 5.620065 7.044265 46 H 2.439313 6.070800 8.223572 5.636787 4.841458 47 H 5.828649 9.780434 11.619138 3.483948 8.844197 48 H 4.828814 7.990478 10.192969 3.483507 7.232075 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516150 2.524377 0.000000 14 C 1.526015 3.890906 3.053858 0.000000 15 C 1.500173 2.876685 3.848341 2.482303 0.000000 16 C 3.166209 3.065173 1.390071 3.838177 4.484128 17 C 3.538683 3.648947 1.392209 3.573291 4.871561 18 C 3.660040 4.401552 5.861308 4.259331 2.213818 19 C 4.436958 4.368955 2.443201 4.849384 5.816473 20 C 4.712740 4.803814 2.431764 4.633085 6.126479 21 C 4.793300 2.523224 3.432247 5.994413 5.377200 22 C 3.901908 4.474049 6.137321 4.769766 2.429245 23 C 5.049991 5.066193 2.783843 5.155499 6.497268 24 C 4.920034 5.545543 6.994404 5.290141 3.574139 25 C 5.581892 3.464105 3.998206 6.491665 6.157276 26 C 6.148228 6.642101 8.275885 6.582600 4.716052 27 C 5.194220 5.858419 7.019213 5.293078 4.109438 28 C 7.334992 7.787941 9.378138 7.641113 5.960170 29 C 6.552635 7.128957 8.285235 6.557585 5.491145 30 C 7.512739 8.005063 9.386614 7.634142 6.288138 31 C 8.884452 9.334699 10.684530 8.932018 7.696548 32 H 1.090399 2.801872 2.632342 2.152491 2.108865 33 H 2.847038 1.088493 3.444000 4.169695 2.625818 34 H 2.715829 1.085470 2.893233 4.193722 3.015690 35 H 2.153325 4.161710 3.516781 1.086999 2.720666 36 H 2.163783 4.222155 2.678449 1.088682 3.432407 37 H 2.157582 4.687469 3.994209 1.088447 2.727137 38 H 3.217929 2.428214 2.676501 3.756510 3.736831 39 H 3.718753 3.897128 2.125242 3.561658 4.885980 40 H 5.153796 5.039874 3.415774 5.639950 6.466163 41 H 5.587942 5.716719 3.414003 5.323908 6.974930 42 H 4.944823 2.859055 3.758602 6.230481 5.517244 43 H 4.933333 5.330103 7.130683 5.814606 3.485155 44 H 6.436050 4.443752 4.779770 7.212173 7.011275 45 H 6.334668 6.772693 8.533196 6.911516 4.843301 46 H 4.540588 5.304114 6.188330 4.506063 3.702657 47 H 8.272256 8.666210 10.353236 8.624318 6.853509 48 H 7.012700 7.594277 8.542593 6.864626 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619227 6.743740 0.000000 19 C 1.380356 2.780337 7.973501 0.000000 20 C 2.749484 1.388180 8.081500 2.420999 0.000000 21 C 3.411189 4.181952 6.837515 4.138589 4.803791 22 C 6.632016 7.218702 1.368586 7.986020 8.492540 23 C 2.357765 2.379759 8.595509 1.383266 1.382079 24 C 7.888518 7.715622 1.466493 9.231802 9.083895 25 C 4.525967 4.134922 7.348169 5.119654 4.765479 26 C 9.090208 9.062556 2.502832 10.451148 10.430093 27 C 8.093182 7.501526 2.474532 9.380396 8.865616 28 C 10.282704 10.052188 3.768504 11.633556 11.429608 29 C 9.409120 8.664347 3.750663 10.677790 10.015432 30 C 10.430353 9.878529 4.258800 11.741211 11.246248 31 C 11.773302 11.093265 5.685437 13.068109 12.448806 32 H 2.762550 3.831391 4.305309 3.980940 4.797683 33 H 4.117856 4.453411 3.632063 5.440121 5.703946 34 H 2.948167 4.200640 4.652288 4.234415 5.202570 35 H 4.557060 3.782162 4.045580 5.572150 4.940072 36 H 3.380190 2.937137 5.318556 4.155135 3.786871 37 H 4.559444 4.569076 4.300667 5.512990 5.517436 38 H 3.949051 2.841758 4.896182 4.994370 4.150332 39 H 3.343374 1.079620 6.517723 3.859914 2.142392 40 H 2.146494 3.859172 8.638287 1.078888 3.402966 41 H 3.828962 2.159402 8.837528 3.391557 1.079593 42 H 3.353961 4.695472 7.066828 4.018117 5.210575 43 H 7.544381 8.250331 2.210335 8.890080 9.512599 44 H 5.393443 4.647770 8.085998 5.858493 5.159870 45 H 9.205924 9.448173 2.733118 10.573919 10.793912 46 H 7.340225 6.554572 2.660498 8.578725 7.902879 47 H 11.206799 11.074425 4.640827 12.568429 12.452205 48 H 9.752103 8.752567 4.615230 10.962311 10.065332 21 22 23 24 25 21 C 0.000000 22 C 6.794870 0.000000 23 C 4.761387 8.801256 0.000000 24 C 7.897788 2.531738 9.738489 0.000000 25 C 2.087250 7.657515 5.201908 8.123968 0.000000 26 C 8.912101 3.017552 11.033372 1.399133 9.211166 27 C 8.144880 3.765025 9.693209 1.398743 8.035643 28 C 9.995992 4.397304 12.130004 2.417581 10.092723 29 C 9.316063 4.943854 10.919502 2.418359 9.028083 30 C 10.183317 5.202022 12.082836 2.792499 10.012931 31 C 11.438819 6.605202 13.347837 4.219155 11.126583 32 H 4.767292 4.221142 4.829887 5.677534 5.908267 33 H 3.238138 3.781271 6.088227 4.663640 3.880104 34 H 2.642263 4.407067 5.187302 5.938935 4.126775 35 H 6.316343 4.846949 5.700821 4.826864 6.494381 36 H 5.972316 5.788621 4.296126 6.344571 6.424869 37 H 6.863764 4.692652 5.909351 5.329399 7.510091 38 H 3.744349 5.590702 5.039708 5.600780 3.221232 39 H 4.667680 7.183071 3.362910 7.319387 4.212398 40 H 4.590468 8.503305 2.156440 9.960141 5.817973 41 H 5.634717 9.354092 2.137071 9.741040 5.273024 42 H 1.077113 6.822960 4.896163 8.239849 3.143660 43 H 7.510852 1.076284 9.768637 2.937797 8.441404 44 H 3.128142 8.504643 5.726861 8.733918 1.077067 45 H 8.999147 2.718877 11.276389 2.156665 9.516336 46 H 7.569998 4.027601 8.793618 2.139527 7.359001 47 H 10.826084 5.055031 13.115515 3.397023 10.980485 48 H 9.690986 5.882258 11.071071 3.398115 9.190957 26 27 28 29 30 26 C 0.000000 27 C 2.409107 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446643 1.426657 32 H 6.798884 6.118555 8.060094 7.492984 8.367609 33 H 5.703097 5.019618 6.813449 6.250779 7.054060 34 H 6.926627 6.458946 8.164680 7.770958 8.541820 35 H 6.179472 4.576003 7.105025 5.757863 6.928350 36 H 7.654735 6.269173 8.695730 7.498858 8.631310 37 H 6.517802 5.458024 7.591084 6.698808 7.673506 38 H 6.893558 5.307885 7.760144 6.386398 7.542547 39 H 8.694924 6.927754 9.576771 7.998570 9.270910 40 H 11.122753 10.214129 12.353530 11.538811 12.548579 41 H 11.112794 9.389675 12.037519 10.459783 11.744318 42 H 9.189245 8.640771 10.351948 9.866993 10.664809 43 H 2.907822 4.307813 4.240814 5.305467 5.281128 44 H 9.823900 8.506252 10.604168 9.391120 10.408809 45 H 1.080614 3.394026 2.125301 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141610 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764336 0.000000 33 H 8.372436 3.318439 0.000000 34 H 9.911897 2.561008 1.772582 0.000000 35 H 8.163797 3.051389 4.247001 4.686944 0.000000 36 H 9.900544 2.502250 4.720194 4.512594 1.770709 37 H 8.970798 2.478028 4.895070 4.821554 1.768281 38 H 8.715583 4.021782 2.545516 3.482428 3.454948 39 H 10.417526 4.279229 4.488032 4.651780 3.449015 40 H 13.901908 4.516223 6.118421 4.701563 6.455045 41 H 12.882394 5.766763 6.551513 6.203971 5.486499 42 H 11.966251 4.685979 3.630050 2.540459 6.708426 43 H 6.613988 5.154437 4.596481 5.166921 5.905082 44 H 11.435272 6.842524 4.767327 5.174757 7.103095 45 H 4.570224 6.834373 5.857799 6.893506 6.666052 46 H 4.584428 5.546682 4.583412 6.002964 3.685527 47 H 2.667837 8.937475 7.673768 8.976934 8.132708 48 H 2.667356 8.015640 6.771203 8.334097 5.953156 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935841 4.793016 0.000000 39 H 3.063035 4.609922 2.380271 0.000000 40 H 4.976316 6.180864 5.966171 4.938723 0.000000 41 H 4.437159 6.202118 4.704958 2.493162 4.286208 42 H 6.206769 6.988925 4.556944 5.337457 4.234656 43 H 6.830255 5.665621 6.565809 8.234516 9.341578 44 H 7.102233 8.264601 3.738046 4.568008 6.585559 45 H 7.990432 6.770966 7.381326 9.192135 11.158498 46 H 5.410923 4.801499 4.454167 5.926715 9.462277 47 H 9.691104 8.522421 8.767297 10.624997 13.251775 48 H 7.718610 7.074486 6.512854 7.983291 11.878996 41 42 43 44 45 41 H 0.000000 42 H 6.127742 0.000000 43 H 10.392972 7.469453 0.000000 44 H 5.467077 4.156406 9.292224 0.000000 45 H 11.550017 9.157082 2.243618 10.206137 0.000000 46 H 8.379784 8.124965 4.776831 7.802270 4.282163 47 H 13.082063 11.137235 4.688183 11.499486 2.448149 48 H 10.403667 10.326819 6.323733 9.446138 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901102 0.0620180 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3305491067 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2907336240 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-61792.chk" B after Tr= 0.000000 0.000002 -0.000002 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2558. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3570 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2558. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3132 620. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000598 -0.000003348 -0.000002059 2 9 0.000000404 -0.000003319 -0.000000849 3 9 0.000000106 0.000000046 -0.000000515 4 8 -0.000000207 0.000001335 0.000000599 5 7 -0.000000703 -0.000001818 0.000003162 6 7 0.000000245 0.000000198 -0.000001317 7 7 -0.000000699 -0.000000136 0.000003793 8 7 -0.000000782 -0.000002315 0.000005041 9 7 -0.000000512 0.000004732 0.000000424 10 6 0.000000067 -0.000000370 0.000000016 11 6 0.000000421 -0.000000596 -0.000001821 12 6 -0.000000093 -0.000001831 0.000001367 13 6 0.000000033 -0.000000148 -0.000000148 14 6 0.000000610 0.000000994 -0.000003069 15 6 0.000000491 -0.000001030 -0.000001744 16 6 0.000000222 -0.000001686 -0.000000508 17 6 -0.000000093 0.000001378 0.000000176 18 6 0.000000261 -0.000000671 -0.000001539 19 6 0.000000298 -0.000001681 -0.000000655 20 6 -0.000000108 0.000001529 0.000000017 21 6 -0.000000608 -0.000002758 0.000003690 22 6 0.000000548 -0.000002473 -0.000001556 23 6 0.000000058 -0.000000030 -0.000000439 24 6 0.000000212 0.000000500 -0.000001011 25 6 -0.000001283 -0.000000392 0.000005248 26 6 0.000000154 -0.000000223 -0.000001013 27 6 -0.000000047 0.000002273 -0.000000517 28 6 0.000000081 0.000000859 -0.000000462 29 6 -0.000000381 0.000003384 -0.000000338 30 6 -0.000000301 0.000002664 -0.000000218 31 6 0.000000183 0.000003984 -0.000000127 32 1 0.000000596 -0.000001771 -0.000002397 33 1 -0.000000240 -0.000001613 0.000001675 34 1 0.000000035 -0.000003135 0.000000735 35 1 0.000000396 0.000002185 -0.000002575 36 1 0.000000603 0.000001346 -0.000003186 37 1 0.000000883 0.000000731 -0.000004423 38 1 -0.000000542 0.000001459 0.000001872 39 1 -0.000000276 0.000002629 0.000000472 40 1 0.000000395 -0.000002889 -0.000001022 41 1 -0.000000235 0.000002791 0.000000229 42 1 -0.000000337 -0.000004175 0.000003005 43 1 0.000000622 -0.000003433 -0.000001652 44 1 -0.000001316 0.000000428 0.000006192 45 1 0.000000406 -0.000001604 -0.000001339 46 1 -0.000000039 0.000002820 -0.000000552 47 1 0.000000173 0.000000358 -0.000000705 48 1 -0.000000300 0.000004821 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006192 RMS 0.000001817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000388 RMS 0.000000055 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= 4.09D-12 DEPred=-3.61D-11 R=-1.13D-01 Trust test=-1.13D-01 RLast= 6.47D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00085 0.00210 0.00306 0.00395 0.00646 Eigenvalues --- 0.00795 0.00991 0.01303 0.01417 0.01606 Eigenvalues --- 0.01734 0.01871 0.01943 0.02118 0.02121 Eigenvalues --- 0.02180 0.02184 0.02195 0.02224 0.02232 Eigenvalues --- 0.02239 0.02243 0.02256 0.02270 0.02285 Eigenvalues --- 0.02298 0.02316 0.02320 0.02333 0.02481 Eigenvalues --- 0.02526 0.02544 0.03146 0.03480 0.03979 Eigenvalues --- 0.04939 0.05144 0.05221 0.05358 0.05577 Eigenvalues --- 0.05673 0.05747 0.06030 0.06488 0.06693 Eigenvalues --- 0.07660 0.08276 0.08566 0.09376 0.12667 Eigenvalues --- 0.14771 0.15485 0.15594 0.15985 0.15997 Eigenvalues --- 0.16001 0.16003 0.16005 0.16014 0.16017 Eigenvalues --- 0.16032 0.16053 0.16079 0.16538 0.17207 Eigenvalues --- 0.18141 0.19625 0.20708 0.21920 0.22248 Eigenvalues --- 0.22558 0.22850 0.23190 0.23944 0.24042 Eigenvalues --- 0.24318 0.24428 0.24704 0.24972 0.25100 Eigenvalues --- 0.25220 0.25849 0.26360 0.27263 0.28024 Eigenvalues --- 0.28607 0.29527 0.30059 0.30319 0.32173 Eigenvalues --- 0.32604 0.33211 0.33887 0.34720 0.34952 Eigenvalues --- 0.34989 0.35059 0.35285 0.35494 0.35911 Eigenvalues --- 0.35933 0.35960 0.36002 0.36025 0.36072 Eigenvalues --- 0.36157 0.36305 0.36448 0.36525 0.36860 Eigenvalues --- 0.37538 0.41799 0.42040 0.42487 0.43008 Eigenvalues --- 0.43554 0.45006 0.45499 0.46368 0.46896 Eigenvalues --- 0.47055 0.47464 0.47974 0.48188 0.48351 Eigenvalues --- 0.48584 0.49777 0.49923 0.51664 0.52654 Eigenvalues --- 0.53558 0.53887 0.56009 0.57350 0.61984 Eigenvalues --- 0.65500 0.66955 1.28894 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-4.99551092D-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: 0.53480 0.46520 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004216 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 -0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 0.00000 -0.00000 0.00000 0.00000 2.65791 R6 1.83609 0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55154 0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 -0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 -0.00000 0.00000 0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 0.00000 -0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 -0.00000 0.00000 0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 -0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 0.00000 -0.00000 0.00000 0.00000 2.91671 R18 2.88452 -0.00000 -0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83492 -0.00000 -0.00000 0.00000 0.00000 2.83492 R21 2.06056 -0.00000 -0.00000 0.00000 0.00000 2.06056 R22 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 -0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 -0.00000 -0.00000 0.00000 0.00000 2.62685 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 -0.00000 -0.00000 0.00000 0.00000 2.05413 R27 2.05731 -0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 0.00000 -0.00000 0.00000 0.00000 2.62328 R31 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 0.00000 -0.00000 0.00000 0.00000 2.77127 R34 2.61399 0.00000 -0.00000 0.00000 0.00000 2.61399 R35 2.03880 0.00000 -0.00000 0.00000 0.00000 2.03880 R36 2.61175 0.00000 0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 0.00000 -0.00000 0.00000 0.00000 2.04014 R38 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 -0.00000 -0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 -0.00000 -0.00000 0.00000 0.00000 2.03536 R43 2.60994 0.00000 0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 0.00000 -0.00000 0.00000 0.00000 2.64378 R48 2.04131 0.00000 -0.00000 0.00000 0.00000 2.04131 R49 2.64145 0.00000 -0.00000 0.00000 0.00000 2.64145 R50 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R51 2.69599 0.00000 -0.00000 0.00000 0.00000 2.69599 A1 1.56033 -0.00000 -0.00000 0.00000 0.00000 1.56033 A2 1.86440 -0.00000 0.00000 -0.00000 -0.00000 1.86440 A3 2.09306 0.00000 -0.00000 0.00000 0.00000 2.09306 A4 1.91285 -0.00000 -0.00000 0.00000 0.00000 1.91285 A5 2.26836 -0.00000 0.00000 -0.00000 0.00000 2.26836 A6 1.95327 0.00000 0.00000 -0.00000 -0.00000 1.95327 A7 1.79047 -0.00000 -0.00000 0.00000 0.00000 1.79047 A8 1.79172 0.00000 -0.00000 0.00000 0.00000 1.79172 A9 1.87203 0.00000 -0.00000 0.00000 0.00000 1.87204 A10 1.89699 0.00000 0.00000 -0.00000 0.00000 1.89699 A11 1.92939 -0.00000 0.00000 -0.00000 -0.00000 1.92939 A12 1.92145 -0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91219 0.00000 0.00000 -0.00000 -0.00000 1.91219 A14 1.93088 -0.00000 -0.00000 0.00000 0.00000 1.93088 A15 1.93906 0.00000 -0.00000 0.00000 0.00000 1.93906 A16 1.94826 -0.00000 -0.00000 0.00000 0.00000 1.94827 A17 1.85396 -0.00000 0.00000 -0.00000 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1.98688 0.00000 -0.00000 0.00000 0.00000 1.98688 A37 2.11701 -0.00000 0.00000 -0.00000 -0.00000 2.11701 A38 2.17928 0.00000 -0.00000 0.00000 0.00000 2.17928 A39 2.07532 -0.00000 0.00000 -0.00000 -0.00000 2.07532 A40 2.04814 0.00000 -0.00000 0.00000 0.00000 2.04815 A41 2.15969 -0.00000 0.00000 -0.00000 -0.00000 2.15969 A42 2.12927 0.00000 -0.00000 0.00000 0.00000 2.12927 A43 2.06007 -0.00000 0.00000 -0.00000 0.00000 2.06007 A44 2.09382 -0.00000 -0.00000 -0.00000 -0.00000 2.09382 A45 2.00006 0.00000 -0.00000 0.00000 0.00000 2.00006 A46 2.07577 0.00000 0.00000 0.00000 0.00000 2.07577 A47 2.20735 -0.00000 0.00000 -0.00000 -0.00000 2.20735 A48 2.04396 0.00000 -0.00000 0.00000 0.00000 2.04396 A49 2.11342 0.00000 -0.00000 0.00000 0.00000 2.11342 A50 2.12580 -0.00000 0.00000 -0.00000 -0.00000 2.12580 A51 2.06677 -0.00000 0.00000 -0.00000 -0.00000 2.06677 A52 2.12228 -0.00000 -0.00000 -0.00000 -0.00000 2.12228 A53 2.09413 0.00000 -0.00000 0.00000 0.00000 2.09413 A54 1.92590 0.00000 0.00000 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D43 1.25144 -0.00000 -0.00000 0.00000 0.00000 1.25144 D44 -0.85274 0.00000 -0.00000 0.00000 0.00000 -0.85273 D45 -0.83355 0.00000 -0.00000 0.00000 0.00000 -0.83355 D46 -2.91570 0.00000 -0.00000 0.00000 0.00000 -2.91570 D47 1.26331 0.00000 -0.00000 0.00000 0.00000 1.26331 D48 -3.04025 0.00000 -0.00000 0.00001 0.00001 -3.04025 D49 0.10093 -0.00000 -0.00000 0.00001 0.00001 0.10093 D50 1.18349 -0.00000 -0.00000 0.00001 0.00001 1.18350 D51 -1.95851 -0.00000 -0.00000 0.00001 0.00001 -1.95851 D52 -0.93803 0.00000 -0.00000 0.00001 0.00001 -0.93802 D53 2.20315 0.00000 -0.00000 0.00001 0.00001 2.20316 D54 1.12637 -0.00000 0.00000 0.00001 0.00001 1.12637 D55 -0.97307 -0.00000 0.00000 0.00001 0.00001 -0.97306 D56 -3.06704 -0.00000 0.00000 0.00001 0.00001 -3.06703 D57 -1.04261 0.00000 0.00000 0.00001 0.00001 -1.04260 D58 3.14114 0.00000 0.00000 0.00001 0.00001 3.14115 D59 1.04717 0.00000 0.00000 0.00001 0.00001 1.04718 D60 -3.11349 -0.00000 0.00000 0.00001 0.00001 -3.11349 D61 1.07026 -0.00000 0.00000 0.00001 0.00001 1.07026 D62 -1.02371 -0.00000 0.00000 0.00001 0.00001 -1.02370 D63 1.84449 -0.00000 -0.00001 0.00003 0.00003 1.84452 D64 -1.29119 -0.00000 -0.00001 0.00004 0.00003 -1.29116 D65 -2.27503 -0.00000 -0.00001 0.00003 0.00003 -2.27501 D66 0.87247 0.00000 -0.00001 0.00004 0.00003 0.87250 D67 -0.18669 -0.00000 -0.00001 0.00003 0.00003 -0.18666 D68 2.96082 0.00000 -0.00001 0.00004 0.00003 2.96085 D69 0.00557 -0.00000 0.00000 -0.00000 -0.00000 0.00557 D70 3.13868 -0.00000 0.00000 -0.00000 -0.00000 3.13868 D71 -3.13562 -0.00000 0.00000 -0.00000 -0.00000 -3.13563 D72 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D73 -3.14044 0.00000 -0.00000 -0.00000 -0.00000 -3.14044 D74 0.00761 -0.00000 0.00000 -0.00000 -0.00000 0.00761 D75 0.00076 0.00000 -0.00000 0.00000 0.00000 0.00076 D76 -3.13437 -0.00000 -0.00000 0.00000 0.00000 -3.13437 D77 3.13573 -0.00000 -0.00000 0.00000 0.00000 3.13573 D78 -0.00305 0.00000 -0.00000 0.00000 0.00000 -0.00305 D79 0.00250 -0.00000 -0.00000 0.00000 0.00000 0.00250 D80 -3.13628 -0.00000 -0.00000 0.00000 0.00000 -3.13628 D81 0.00087 -0.00000 -0.00000 0.00000 0.00000 0.00087 D82 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D83 3.13587 0.00000 -0.00000 0.00000 0.00000 3.13587 D84 -0.00559 0.00000 -0.00000 0.00000 0.00000 -0.00559 D85 0.00358 0.00000 0.00000 -0.00000 -0.00000 0.00358 D86 -3.13962 -0.00000 -0.00000 -0.00000 -0.00001 -3.13963 D87 -3.13977 0.00000 0.00000 -0.00000 0.00000 -3.13977 D88 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D89 -3.07206 -0.00000 -0.00000 -0.00005 -0.00005 -3.07211 D90 0.06922 -0.00000 -0.00001 -0.00004 -0.00005 0.06917 D91 0.07136 -0.00000 -0.00001 -0.00005 -0.00005 0.07131 D92 -3.07054 -0.00000 -0.00001 -0.00005 -0.00005 -3.07059 D93 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D94 -0.00071 0.00000 -0.00000 0.00000 0.00000 -0.00071 D95 -0.00254 0.00000 -0.00000 0.00000 0.00000 -0.00254 D96 3.13805 0.00000 -0.00000 0.00000 0.00000 3.13806 D97 3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13968 D98 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D99 -0.00204 0.00000 0.00000 -0.00000 -0.00000 -0.00204 D100 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13968 0.00000 -0.00000 0.00000 -0.00000 -3.13968 D102 0.00714 -0.00000 -0.00000 -0.00000 -0.00001 0.00713 D103 0.00222 0.00000 -0.00000 -0.00000 -0.00000 0.00222 D104 -3.13415 -0.00000 -0.00000 -0.00001 -0.00001 -3.13416 D105 3.14051 0.00000 0.00000 -0.00000 0.00000 3.14051 D106 0.00050 -0.00000 0.00000 -0.00000 0.00000 0.00050 D107 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D108 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D109 -0.00167 -0.00000 0.00000 0.00000 0.00000 -0.00167 D110 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D111 3.13478 -0.00000 0.00000 0.00000 0.00000 3.13478 D112 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D113 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D114 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D115 3.13999 0.00000 0.00000 -0.00000 -0.00000 3.13999 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13902 0.00000 0.00000 0.00000 0.00000 3.13903 D120 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D121 0.00057 0.00000 -0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 0.00000 -0.00000 0.00000 0.00000 3.14076 D123 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 -0.00000 0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.814458D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747126 -1.563796 2.599340 2 9 0 -3.557635 -0.956611 1.729435 3 9 0 -6.923140 -0.957265 -1.513382 4 8 0 -0.782907 0.324080 -1.209774 5 7 0 -2.191433 1.985872 0.816338 6 7 0 1.565464 -1.040965 0.233163 7 7 0 -1.983726 2.729464 -0.291372 8 7 0 -3.807482 3.454279 0.812072 9 7 0 8.668231 0.759182 -1.745489 10 6 0 -1.504157 -0.181158 -0.113058 11 6 0 -0.862874 -1.542502 0.272647 12 6 0 -1.381590 0.814050 1.060313 13 6 0 -2.968664 -0.393864 -0.487144 14 6 0 -0.774673 -2.470217 -0.935777 15 6 0 0.493706 -1.360435 0.886701 16 6 0 -3.929639 -0.773775 0.442636 17 6 0 -3.407242 -0.212312 -1.795935 18 6 0 2.658684 -0.932250 1.061394 19 6 0 -5.260514 -0.969843 0.133262 20 6 0 -4.733922 -0.398502 -2.159663 21 6 0 -3.287242 2.421198 1.450472 22 6 0 2.399398 -1.179331 2.382284 23 6 0 -5.637033 -0.774488 -1.183361 24 6 0 3.956218 -0.572929 0.480104 25 6 0 -2.977911 3.597057 -0.246079 26 6 0 5.120881 -0.526487 1.254040 27 6 0 4.038280 -0.268075 -0.882544 28 6 0 6.333153 -0.183553 0.688098 29 6 0 5.245835 0.075472 -1.460237 30 6 0 6.401974 0.119891 -0.675892 31 6 0 7.652161 0.472739 -1.265708 32 1 0 -1.515931 -1.984393 1.025786 33 1 0 -0.339395 1.116149 1.146241 34 1 0 -1.705969 0.376726 1.999340 35 1 0 -0.102078 -2.047194 -1.677555 36 1 0 -1.756509 -2.606816 -1.385850 37 1 0 -0.393725 -3.443811 -0.632939 38 1 0 -1.027712 1.259992 -1.300225 39 1 0 -2.679619 0.076288 -2.539476 40 1 0 -5.971672 -1.260252 0.890834 41 1 0 -5.066813 -0.256790 -3.176828 42 1 0 -3.654510 1.967373 2.355640 43 1 0 3.074135 -1.158240 3.220540 44 1 0 -3.100050 4.356491 -1.000012 45 1 0 5.085372 -0.764319 2.307558 46 1 0 3.139043 -0.303997 -1.478843 47 1 0 7.227463 -0.151326 1.293107 48 1 0 5.300243 0.310008 -2.513422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433551 0.000000 3 F 8.724410 4.673594 0.000000 4 O 4.518233 4.240075 6.279848 0.000000 5 N 4.941090 3.370232 6.039760 2.975000 0.000000 6 N 2.557699 5.337799 8.666823 3.075754 4.859641 7 N 5.851995 4.488652 6.283557 2.841003 1.350219 8 N 7.008555 4.512197 5.880202 4.799381 2.183541 9 N 9.328327 12.825399 15.687285 9.476302 11.224974 10 C 3.786432 2.865812 5.650541 1.406505 2.456043 11 C 2.829497 3.118853 6.345016 2.384973 3.809212 12 C 3.543188 2.884118 6.361623 2.398289 1.445177 13 C 4.970132 2.361524 4.124132 2.411467 2.822463 14 C 3.954052 4.139957 6.358168 2.807711 4.993381 15 C 1.743189 4.157720 7.805930 2.977002 4.291001 16 C 5.210339 1.351913 3.580603 3.719902 3.282783 17 C 6.197074 3.606222 3.605042 2.741978 3.624111 18 C 2.533413 6.252159 9.921766 4.310582 5.665609 19 C 6.521200 2.334039 2.340068 4.850459 4.315334 20 C 7.351728 4.101246 2.350015 4.127340 4.583238 21 C 5.785862 3.400077 5.780846 4.212660 1.338818 22 C 1.710243 5.996838 10.106198 5.028936 5.791928 23 C 7.462527 3.583495 1.340296 4.976956 4.846704 24 C 3.971303 7.626665 11.067164 5.110735 6.667393 25 C 6.971851 4.997461 6.157331 4.056985 2.084033 26 C 4.692076 8.702163 12.365380 6.453569 7.744254 27 C 4.963276 8.061913 11.001166 4.868425 6.839283 28 C 6.063136 9.975455 13.460106 7.382271 8.797240 29 C 6.277400 9.420207 12.212834 6.039061 8.009081 30 C 6.748278 10.302343 13.394787 7.207582 8.919377 31 C 8.171021 11.690742 14.647377 8.436563 10.174518 32 H 2.788261 2.391656 6.061376 3.296074 4.032763 33 H 3.236376 3.872146 7.397184 2.524853 2.072510 34 H 3.184855 2.297673 6.429433 3.339645 2.055364 35 H 4.387101 4.973714 6.909543 2.511033 5.181749 36 H 4.820562 3.958817 5.425067 3.093389 5.111905 37 H 3.909428 4.666615 7.042112 3.831606 5.900306 38 H 5.131319 4.526884 6.302201 0.971618 2.522100 39 H 6.390609 4.478994 4.486488 2.329598 3.891827 40 H 6.939263 2.573523 2.603334 5.817727 4.983280 41 H 8.299052 5.180616 2.589144 4.749586 5.407653 42 H 5.648269 2.991856 5.848656 4.864021 2.123768 43 H 2.442404 6.800325 11.063268 6.058195 6.587248 44 H 7.925017 5.990686 6.566244 4.655480 3.121625 45 H 4.420936 8.664455 12.603220 6.927693 7.920807 46 H 4.892846 7.454156 10.083426 3.981026 6.239017 47 H 6.759889 10.823919 14.448719 8.405739 9.670085 48 H 7.098054 9.902938 12.329524 6.221287 8.367857 6 7 8 9 10 6 N 0.000000 7 N 5.204615 0.000000 8 N 7.029289 2.251451 0.000000 9 N 7.589789 10.929806 13.017223 0.000000 10 C 3.206511 2.955250 4.401997 10.345364 0.000000 11 C 2.479904 4.452429 5.824905 10.010623 1.553470 12 C 3.579160 2.420420 3.594076 10.434291 1.543458 13 C 4.636367 3.280794 4.147262 11.761389 1.526422 14 C 2.980843 5.377151 6.881320 10.012646 2.539450 15 C 1.295314 4.924713 6.456567 8.845567 2.526197 16 C 5.505582 4.074068 4.245921 12.878051 2.557920 17 C 5.434309 3.597799 4.517276 12.114595 2.540626 18 C 1.375832 6.065483 7.817614 6.845012 4.390071 19 C 6.827080 4.960094 4.705841 14.160832 3.846156 20 C 6.769095 4.564895 4.953122 13.458435 3.829779 21 C 6.084174 2.197318 1.321159 12.486385 3.520834 22 C 2.309396 6.452820 7.903244 7.752071 4.739286 23 C 7.345305 5.140037 5.021103 14.398219 4.310249 24 C 2.448620 6.839876 8.752350 5.378741 5.506453 25 C 6.510237 1.320293 1.352130 12.080331 4.057654 26 C 3.734684 7.966489 9.785576 4.820146 6.773429 27 C 2.820812 6.752723 8.847803 4.820413 5.596273 28 C 4.865489 8.866538 10.774121 3.501954 7.878153 29 C 4.202281 7.789510 9.926846 3.501660 6.887899 30 C 5.056263 8.790773 10.842747 2.586243 7.931855 31 C 6.448704 9.944468 12.022070 1.159586 9.251721 32 H 3.318630 4.916725 5.905594 10.905243 2.132782 33 H 3.019162 2.715389 4.195968 9.467146 2.150700 34 H 3.978882 3.295434 3.911175 11.036034 2.194125 35 H 2.728376 5.317759 7.084805 9.208620 2.809905 36 H 4.013552 5.452099 6.765664 10.960588 2.750908 37 H 3.219041 6.383893 7.831055 10.050968 3.485432 38 H 3.790811 2.022645 4.123568 9.719073 1.926988 39 H 5.191966 3.546489 4.890375 11.396072 2.708411 40 H 7.568952 5.763607 5.188133 15.011831 4.704352 41 H 7.498671 5.171943 5.591893 13.846746 4.699460 42 H 6.387734 3.221642 2.148695 13.043349 3.915952 43 H 3.348770 7.282151 8.627438 7.722167 5.747027 44 H 7.240185 2.096561 2.144317 12.328374 4.891199 45 H 4.095045 8.302596 9.955697 5.620065 7.044243 46 H 2.439311 6.070810 8.223572 5.636787 4.841463 47 H 5.828651 9.780364 11.619027 3.483949 8.844173 48 H 4.828813 7.990462 10.192939 3.483507 7.232072 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053868 0.000000 15 C 1.500173 2.876675 3.848339 2.482303 0.000000 16 C 3.166211 3.065171 1.390071 3.838197 4.484122 17 C 3.538679 3.648951 1.392209 3.573294 4.871563 18 C 3.660041 4.401519 5.861303 4.259340 2.213818 19 C 4.436959 4.368954 2.443201 4.849406 5.816466 20 C 4.712736 4.803818 2.431764 4.633093 6.126479 21 C 4.793303 2.523224 3.432262 5.994425 5.377188 22 C 3.901907 4.474041 6.137318 4.769763 2.429245 23 C 5.049990 5.066194 2.783843 5.155515 6.497264 24 C 4.920036 5.545497 6.994399 5.290156 3.574140 25 C 5.581893 3.464106 3.998206 6.491668 6.157275 26 C 6.148230 6.642040 8.275871 6.582624 4.716053 27 C 5.194221 5.858385 7.019218 5.293088 4.109439 28 C 7.334994 7.787876 9.378125 7.641138 5.960171 29 C 6.552637 7.128915 8.285239 6.557599 5.491146 30 C 7.512742 8.005006 9.386609 7.634164 6.288139 31 C 8.884455 9.334640 10.684525 8.932041 7.696549 32 H 1.090399 2.801879 2.632332 2.152491 2.108864 33 H 2.847037 1.088493 3.444001 4.169687 2.625811 34 H 2.715827 1.085470 2.893235 4.193723 3.015669 35 H 2.153325 4.161705 3.516801 1.086999 2.720663 36 H 2.163783 4.222156 2.678459 1.088682 3.432408 37 H 2.157582 4.687468 3.994213 1.088447 2.727141 38 H 3.217930 2.428217 2.676497 3.756503 3.736844 39 H 3.718747 3.897134 2.125242 3.561651 4.885985 40 H 5.153799 5.039872 3.415774 5.639975 6.466155 41 H 5.587937 5.716724 3.414003 5.323912 6.974932 42 H 4.944828 2.859055 3.758623 6.230498 5.517226 43 H 4.933332 5.330102 7.130681 5.814600 3.485154 44 H 6.436050 4.443752 4.779767 7.212174 7.011278 45 H 6.334671 6.772626 8.533176 6.911543 4.843303 46 H 4.540589 5.304098 6.188346 4.506062 3.702657 47 H 8.272259 8.666137 10.353218 8.624347 6.853510 48 H 7.012702 7.594244 8.542603 6.864636 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619213 6.743746 0.000000 19 C 1.380356 2.780337 7.973490 0.000000 20 C 2.749484 1.388180 8.081505 2.420999 0.000000 21 C 3.411196 4.181977 6.837472 4.138599 4.803818 22 C 6.632000 7.218706 1.368586 7.986003 8.492540 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888503 7.715630 1.466494 9.231792 9.083905 25 C 4.525957 4.134933 7.348150 5.119644 4.765487 26 C 9.090184 9.062557 2.502832 10.451127 10.430095 27 C 8.093180 7.501546 2.474532 9.380400 8.865640 28 C 10.282681 10.052192 3.768504 11.633538 11.429615 29 C 9.409117 8.664367 3.750664 10.677794 10.015458 30 C 10.430339 9.878542 4.258801 11.741204 11.246265 31 C 11.773289 11.093279 5.685438 13.068103 12.448826 32 H 2.762544 3.831376 4.305309 3.980931 4.797666 33 H 4.117854 4.453414 3.632026 5.440119 5.703949 34 H 2.948167 4.200644 4.652242 4.234416 5.202574 35 H 4.557086 3.782184 4.045584 5.572181 4.940100 36 H 3.380221 2.937131 5.318562 4.155169 3.786875 37 H 4.559456 4.569073 4.300686 5.513004 5.517436 38 H 3.949045 2.841755 4.896191 4.994363 4.150329 39 H 3.343374 1.079620 6.517736 3.859914 2.142392 40 H 2.146494 3.859172 8.638270 1.078888 3.402966 41 H 3.828963 2.159402 8.837538 3.391557 1.079593 42 H 3.353979 4.695503 7.066775 4.018141 5.210611 43 H 7.544363 8.250337 2.210335 8.890059 9.512599 44 H 5.393429 4.647776 8.085987 5.858477 5.159873 45 H 9.205892 9.448167 2.733119 10.573890 10.793906 46 H 7.340234 6.554602 2.660498 8.578740 7.902912 47 H 11.206770 11.074424 4.640828 12.568404 12.452207 48 H 9.752108 8.752595 4.615231 10.962324 10.065367 21 22 23 24 25 21 C 0.000000 22 C 6.794848 0.000000 23 C 4.761407 8.801246 0.000000 24 C 7.897729 2.531738 9.738490 0.000000 25 C 2.087250 7.657521 5.201907 8.123932 0.000000 26 C 8.912012 3.017550 11.033364 1.399133 9.211102 27 C 8.144840 3.765027 9.693225 1.398743 8.035625 28 C 9.995897 4.397303 12.130000 2.417581 10.092652 29 C 9.316011 4.943855 10.919519 2.418359 9.028053 30 C 10.183239 5.202022 12.082844 2.792499 10.012875 31 C 11.438735 6.605202 13.347847 4.219156 11.126520 32 H 4.767298 4.221139 4.829873 5.677536 5.908266 33 H 3.238134 3.781272 6.088228 4.663584 3.880106 34 H 2.642261 4.407040 5.187305 5.938879 4.126775 35 H 6.316355 4.846944 5.700853 4.826875 6.494390 36 H 5.972335 5.788619 4.296148 6.344583 6.424868 37 H 6.863772 4.692651 5.909358 5.329431 7.510093 38 H 3.744357 5.590730 5.039703 5.600779 3.221238 39 H 4.667707 7.183085 3.362910 7.319404 4.212418 40 H 4.590471 8.503281 2.156440 9.960126 5.817957 41 H 5.634748 9.354096 2.137071 9.741057 5.273038 42 H 1.077113 6.822922 4.896195 8.239778 3.143660 43 H 7.510834 1.076284 9.768625 2.937796 8.441419 44 H 3.128142 8.504657 5.726853 8.733890 1.077067 45 H 8.999043 2.718873 11.276372 2.156665 9.516259 46 H 7.569988 4.027603 8.793644 2.139527 7.359012 47 H 10.825972 5.055029 13.115505 3.397024 10.980398 48 H 9.690949 5.882260 11.071098 3.398115 9.190940 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798887 6.118556 8.060098 7.492986 8.367612 33 H 5.703024 5.019570 6.813371 6.250722 7.053989 34 H 6.926554 6.458902 8.164604 7.770908 8.541755 35 H 6.179490 4.576010 7.105046 5.757874 6.928368 36 H 7.654755 6.269179 8.695752 7.498869 8.631328 37 H 6.517848 5.458046 7.591134 6.698837 7.673548 38 H 6.893546 5.307892 7.760128 6.386398 7.542537 39 H 8.694935 6.927782 9.576785 7.998598 9.270932 40 H 11.122727 10.214128 12.353506 11.538811 12.548567 41 H 11.112805 9.389706 12.037535 10.459818 11.744345 42 H 9.189143 8.640722 10.351841 9.866932 10.664720 43 H 2.907818 4.307815 4.240811 5.305469 5.281128 44 H 9.823845 8.506243 10.604105 9.391098 10.408761 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372362 3.318450 0.000000 34 H 9.911829 2.561017 1.772582 0.000000 35 H 8.163817 3.051389 4.246985 4.686940 0.000000 36 H 9.900564 2.502253 4.720187 4.512602 1.770709 37 H 8.970844 2.478026 4.895065 4.821553 1.768282 38 H 8.715570 4.021781 2.545519 3.482430 3.454947 39 H 10.417549 4.279213 4.488036 4.651785 3.449028 40 H 13.901897 4.516217 6.118419 4.701563 6.455078 41 H 12.882426 5.766744 6.551516 6.203976 5.486525 42 H 11.966156 4.685989 3.630044 2.540457 6.708441 43 H 6.613988 5.154433 4.596493 5.166899 5.905075 44 H 11.435216 6.842522 4.767330 5.174756 7.103104 45 H 4.570224 6.834378 5.857723 6.893424 6.666073 46 H 4.584428 5.546682 4.583384 6.002939 3.685524 47 H 2.667837 8.937480 7.673683 8.976849 8.132732 48 H 2.667356 8.015641 6.771154 8.334056 5.953163 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935820 4.793013 0.000000 39 H 3.063010 4.609912 2.380272 0.000000 40 H 4.976356 6.180882 5.966164 4.938723 0.000000 41 H 4.437154 6.202114 4.704955 2.493162 4.286208 42 H 6.206799 6.988937 4.556952 5.337488 4.234674 43 H 6.830250 5.665614 6.565844 8.234532 9.341549 44 H 7.102226 8.264602 3.738050 4.568025 6.585539 45 H 7.990456 6.771019 7.381310 9.192140 11.158462 46 H 5.410920 4.801503 4.454191 5.926751 9.462289 47 H 9.691130 8.522478 8.767275 10.625007 13.251744 48 H 7.718617 7.074507 6.512859 7.983327 11.879005 41 42 43 44 45 41 H 0.000000 42 H 6.127781 0.000000 43 H 10.392976 7.469416 0.000000 44 H 5.467087 4.156406 9.292248 0.000000 45 H 11.550019 9.156964 2.243610 10.206069 0.000000 46 H 8.379824 8.124946 4.776834 7.802289 4.282164 47 H 13.082075 11.137110 4.688178 11.499406 2.448148 48 H 10.403712 10.326773 6.323736 9.446130 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901100 0.0620183 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3312664988 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2914510280 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.chk" B after Tr= -0.000000 -0.000000 0.000004 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1853. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 3306 2786. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1853. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3369 3112. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000724 -0.000003217 -0.000001934 2 9 0.000000458 -0.000003358 -0.000000759 3 9 0.000000104 0.000000053 -0.000000555 4 8 -0.000000245 0.000001382 0.000000579 5 7 -0.000000581 -0.000001656 0.000002881 6 7 0.000000265 0.000000084 -0.000001440 7 7 -0.000000784 -0.000000098 0.000004143 8 7 -0.000001051 -0.000002110 0.000005123 9 7 -0.000000440 0.000004743 0.000000410 10 6 -0.000000005 -0.000000187 0.000000087 11 6 0.000000473 -0.000000727 -0.000001897 12 6 -0.000000182 -0.000001827 0.000001341 13 6 0.000000090 -0.000000253 -0.000000091 14 6 0.000000567 0.000001073 -0.000003087 15 6 0.000000367 -0.000000982 -0.000001735 16 6 0.000000235 -0.000001658 -0.000000719 17 6 -0.000000129 0.000001428 0.000000133 18 6 0.000000428 -0.000000680 -0.000001205 19 6 0.000000181 -0.000001687 -0.000000756 20 6 -0.000000084 0.000001534 0.000000002 21 6 -0.000000519 -0.000002928 0.000003575 22 6 0.000000430 -0.000002461 -0.000001712 23 6 0.000000108 -0.000000070 -0.000000252 24 6 0.000000144 0.000000452 -0.000000997 25 6 -0.000000962 -0.000000680 0.000005084 26 6 0.000000238 -0.000000206 -0.000001056 27 6 -0.000000024 0.000002324 -0.000000563 28 6 0.000000088 0.000000862 -0.000000692 29 6 -0.000000189 0.000003450 -0.000000247 30 6 -0.000000177 0.000002679 -0.000000188 31 6 -0.000000168 0.000003893 -0.000000005 32 1 0.000000625 -0.000001819 -0.000002358 33 1 -0.000000222 -0.000001662 0.000001644 34 1 0.000000050 -0.000003106 0.000000764 35 1 0.000000389 0.000002185 -0.000002567 36 1 0.000000573 0.000001333 -0.000003201 37 1 0.000000890 0.000000705 -0.000004417 38 1 -0.000000512 0.000001434 0.000001907 39 1 -0.000000262 0.000002638 0.000000468 40 1 0.000000434 -0.000002887 -0.000001020 41 1 -0.000000240 0.000002792 0.000000227 42 1 -0.000000405 -0.000004179 0.000003093 43 1 0.000000568 -0.000003442 -0.000001692 44 1 -0.000001376 0.000000469 0.000006214 45 1 0.000000398 -0.000001660 -0.000001318 46 1 -0.000000068 0.000002868 -0.000000558 47 1 0.000000127 0.000000304 -0.000000719 48 1 -0.000000327 0.000004850 0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006214 RMS 0.000001818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000039 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= 3.82D-11 DEPred=-1.81D-11 R=-2.11D+00 Trust test=-2.11D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00077 0.00235 0.00309 0.00382 0.00639 Eigenvalues --- 0.00798 0.00991 0.01252 0.01424 0.01606 Eigenvalues --- 0.01744 0.01872 0.01937 0.02118 0.02121 Eigenvalues --- 0.02180 0.02185 0.02195 0.02228 0.02231 Eigenvalues --- 0.02238 0.02242 0.02256 0.02271 0.02285 Eigenvalues --- 0.02297 0.02316 0.02320 0.02332 0.02474 Eigenvalues --- 0.02516 0.02540 0.03156 0.03486 0.03943 Eigenvalues --- 0.04940 0.05165 0.05228 0.05312 0.05580 Eigenvalues --- 0.05672 0.05747 0.06033 0.06447 0.06704 Eigenvalues --- 0.07721 0.08317 0.08675 0.09383 0.12711 Eigenvalues --- 0.14723 0.15549 0.15590 0.15985 0.15992 Eigenvalues --- 0.16001 0.16002 0.16004 0.16011 0.16019 Eigenvalues --- 0.16041 0.16054 0.16080 0.16586 0.17174 Eigenvalues --- 0.18083 0.19594 0.20492 0.21898 0.22253 Eigenvalues --- 0.22464 0.22859 0.23210 0.23930 0.24031 Eigenvalues --- 0.24231 0.24438 0.24711 0.24976 0.25090 Eigenvalues --- 0.25223 0.25862 0.26385 0.27115 0.27913 Eigenvalues --- 0.28668 0.29504 0.29883 0.30322 0.32008 Eigenvalues --- 0.32587 0.33269 0.33870 0.34707 0.34955 Eigenvalues --- 0.34989 0.35057 0.35305 0.35478 0.35905 Eigenvalues --- 0.35937 0.35957 0.35997 0.36031 0.36078 Eigenvalues --- 0.36159 0.36317 0.36452 0.36520 0.36897 Eigenvalues --- 0.37617 0.41718 0.42072 0.42436 0.43000 Eigenvalues --- 0.43553 0.44817 0.45456 0.46368 0.46906 Eigenvalues --- 0.47093 0.47478 0.48043 0.48171 0.48363 Eigenvalues --- 0.48618 0.49944 0.50099 0.51710 0.52495 Eigenvalues --- 0.53554 0.53852 0.56067 0.57333 0.61638 Eigenvalues --- 0.65535 0.66913 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-3.24298704D-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: 0.65307 0.34693 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003354 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 -0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 -0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 -0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 -0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 -0.00000 -0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 -0.00000 -0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 -0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 -0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 -0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 -0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 -0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 0.00000 -0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 -0.00000 -0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 -0.00000 -0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 -0.00000 -0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 0.00000 -0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 0.00000 -0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 -0.00000 -0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 0.00000 -0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 -0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 -0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 0.00000 -0.00000 0.00000 0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 0.00000 -0.00000 0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 -0.00000 0.00000 2.64324 R42 2.03536 0.00000 -0.00000 0.00000 -0.00000 2.03536 R43 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 0.00000 -0.00000 0.00000 0.00000 2.61161 R46 2.04011 0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 -0.00000 -0.00000 0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 -0.00000 0.00000 -0.00000 2.04131 R49 2.64145 -0.00000 -0.00000 0.00000 0.00000 2.64145 R50 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R51 2.69599 0.00000 -0.00000 0.00000 0.00000 2.69599 A1 1.56033 -0.00000 -0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 -0.00000 0.00000 0.00000 0.00000 1.86440 A3 2.09306 -0.00000 -0.00000 -0.00000 -0.00000 2.09306 A4 1.91285 0.00000 -0.00000 -0.00000 -0.00000 1.91285 A5 2.26836 0.00000 -0.00000 -0.00000 -0.00000 2.26836 A6 1.95327 0.00000 0.00000 0.00000 0.00000 1.95327 A7 1.79047 0.00000 -0.00000 -0.00000 -0.00000 1.79047 A8 1.79172 -0.00000 -0.00000 -0.00000 -0.00000 1.79172 A9 1.87204 0.00000 -0.00000 -0.00000 -0.00000 1.87203 A10 1.89699 0.00000 -0.00000 0.00000 0.00000 1.89699 A11 1.92939 -0.00000 0.00000 0.00000 0.00000 1.92939 A12 1.92145 0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91219 -0.00000 0.00000 0.00000 0.00000 1.91219 A14 1.93088 0.00000 -0.00000 -0.00000 -0.00000 1.93088 A15 1.93906 -0.00000 -0.00000 -0.00000 -0.00000 1.93906 A16 1.94827 0.00000 -0.00000 -0.00000 -0.00000 1.94826 A17 1.85396 -0.00000 0.00000 0.00000 0.00000 1.85396 A18 1.92373 -0.00000 -0.00000 0.00000 0.00000 1.92373 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.88394 0.00000 0.00000 0.00000 0.00000 1.88394 A21 1.92835 -0.00000 -0.00000 -0.00000 -0.00000 1.92835 A22 1.90162 0.00000 -0.00000 -0.00000 -0.00000 1.90162 A23 1.88101 0.00000 0.00000 -0.00000 -0.00000 1.88101 A24 1.89125 0.00000 0.00000 0.00000 0.00000 1.89126 A25 1.95427 -0.00000 0.00000 -0.00000 -0.00000 1.95427 A26 1.90673 -0.00000 0.00000 -0.00000 -0.00000 1.90673 A27 2.13819 -0.00000 0.00000 -0.00000 -0.00000 2.13819 A28 2.11118 0.00000 -0.00000 0.00000 0.00000 2.11118 A29 2.03382 0.00000 0.00000 -0.00000 -0.00000 2.03382 A30 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A31 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 A32 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A33 1.90154 -0.00000 0.00000 0.00000 0.00000 1.90154 A34 1.89801 -0.00000 -0.00000 -0.00000 -0.00000 1.89801 A35 1.89487 -0.00000 -0.00000 -0.00000 -0.00000 1.89487 A36 1.98688 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0.00000 1.92590 A55 2.14138 0.00000 -0.00000 -0.00000 -0.00000 2.14138 A56 2.21589 -0.00000 -0.00000 -0.00000 -0.00000 2.21589 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10740 -0.00000 0.00000 -0.00000 -0.00000 2.10740 A59 2.25156 -0.00000 -0.00000 0.00000 0.00000 2.25156 A60 2.06724 0.00000 0.00000 0.00000 0.00000 2.06724 A61 2.08310 -0.00000 -0.00000 -0.00000 -0.00000 2.08310 A62 2.13285 0.00000 0.00000 0.00000 0.00000 2.13285 A63 2.12396 0.00000 -0.00000 -0.00000 -0.00000 2.12396 A64 2.08457 -0.00000 -0.00000 0.00000 0.00000 2.08457 A65 2.07466 -0.00000 0.00000 -0.00000 -0.00000 2.07466 A66 2.00363 0.00000 0.00000 0.00000 0.00000 2.00363 A67 2.12317 0.00000 0.00000 0.00000 0.00000 2.12317 A68 2.15637 -0.00000 -0.00000 -0.00000 -0.00000 2.15637 A69 2.10857 0.00000 -0.00000 0.00000 0.00000 2.10857 A70 2.09974 0.00000 -0.00000 0.00000 -0.00000 2.09974 A71 2.07486 -0.00000 0.00000 -0.00000 0.00000 2.07486 A72 2.10908 0.00000 -0.00000 0.00000 0.00000 2.10908 A73 2.07370 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-3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D115 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00025 -0.00000 -0.00000 0.00000 0.00000 0.00025 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13903 -0.00000 -0.00000 0.00000 -0.00000 3.13903 D120 -0.00116 0.00000 -0.00000 0.00000 0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 -0.00000 -0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 -0.00000 -0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.378847D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747132 -1.563738 2.599356 2 9 0 -3.557646 -0.956643 1.729423 3 9 0 -6.923121 -0.957290 -1.513423 4 8 0 -0.782903 0.324110 -1.209746 5 7 0 -2.191465 1.985875 0.816360 6 7 0 1.565472 -1.040956 0.233168 7 7 0 -1.983741 2.729483 -0.291336 8 7 0 -3.807537 3.454257 0.812070 9 7 0 8.668249 0.759106 -1.745524 10 6 0 -1.504160 -0.181143 -0.113041 11 6 0 -0.862867 -1.542484 0.272660 12 6 0 -1.381615 0.814059 1.060338 13 6 0 -2.968661 -0.393860 -0.487143 14 6 0 -0.774662 -2.470195 -0.935766 15 6 0 0.493712 -1.360409 0.886713 16 6 0 -3.929640 -0.773794 0.442623 17 6 0 -3.407230 -0.212293 -1.795935 18 6 0 2.658693 -0.932229 1.061397 19 6 0 -5.260510 -0.969874 0.133235 20 6 0 -4.733904 -0.398492 -2.159677 21 6 0 -3.287298 2.421177 1.450471 22 6 0 2.399406 -1.179284 2.382292 23 6 0 -5.637019 -0.774504 -1.183388 24 6 0 3.956228 -0.572927 0.480099 25 6 0 -2.977941 3.597060 -0.246058 26 6 0 5.120894 -0.526489 1.254030 27 6 0 4.038289 -0.268089 -0.882553 28 6 0 6.333168 -0.183575 0.688080 29 6 0 5.245846 0.075439 -1.460253 30 6 0 6.401988 0.119854 -0.675913 31 6 0 7.652177 0.472681 -1.265737 32 1 0 -1.515920 -1.984382 1.025799 33 1 0 -0.339424 1.116166 1.146281 34 1 0 -1.706003 0.376725 1.999358 35 1 0 -0.102074 -2.047164 -1.677546 36 1 0 -1.756499 -2.606802 -1.385835 37 1 0 -0.393704 -3.443786 -0.632932 38 1 0 -1.027712 1.260021 -1.300191 39 1 0 -2.679603 0.076326 -2.539465 40 1 0 -5.971671 -1.260302 0.890797 41 1 0 -5.066789 -0.256768 -3.176842 42 1 0 -3.654581 1.967337 2.355626 43 1 0 3.074143 -1.158179 3.220547 44 1 0 -3.100073 4.356501 -0.999986 45 1 0 5.085386 -0.764311 2.307551 46 1 0 3.139050 -0.304008 -1.478849 47 1 0 7.227481 -0.151351 1.293086 48 1 0 5.300253 0.309962 -2.513442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433561 0.000000 3 F 8.724421 4.673594 0.000000 4 O 4.518211 4.240076 6.279848 0.000000 5 N 4.941071 3.370244 6.039758 2.974999 0.000000 6 N 2.557699 5.337811 8.666822 3.075755 4.859670 7 N 5.851967 4.488671 6.283571 2.841005 1.350219 8 N 7.008543 4.512209 5.880182 4.799372 2.183541 9 N 9.328327 12.825427 15.687279 9.476316 11.225044 10 C 3.786421 2.865812 5.650541 1.406505 2.456042 11 C 2.829498 3.118846 6.345016 2.384973 3.809213 12 C 3.543170 2.884124 6.361621 2.398289 1.445177 13 C 4.970131 2.361524 4.124132 2.411467 2.822462 14 C 3.954062 4.139937 6.358154 2.807717 4.993380 15 C 1.743190 4.157727 7.805933 2.976993 4.291007 16 C 5.210346 1.351913 3.580603 3.719902 3.282790 17 C 6.197073 3.606222 3.605042 2.741977 3.624102 18 C 2.533414 6.252177 9.921768 4.310575 5.665634 19 C 6.521211 2.334039 2.340068 4.850459 4.315339 20 C 7.351731 4.101246 2.350015 4.127340 4.583230 21 C 5.785854 3.400084 5.780824 4.212652 1.338818 22 C 1.710243 5.996855 10.106206 5.028918 5.791932 23 C 7.462535 3.583495 1.340296 4.976956 4.846703 24 C 3.971303 7.626687 11.067164 5.110735 6.667434 25 C 6.971828 4.997479 6.157334 4.056980 2.084033 26 C 4.692076 8.702189 12.365383 6.453568 7.744297 27 C 4.963276 8.061932 11.001160 4.868434 6.839335 28 C 6.063137 9.975482 13.460107 7.382273 8.797292 29 C 6.277400 9.420228 12.212826 6.039073 8.009141 30 C 6.748278 10.302368 13.394783 7.207590 8.919437 31 C 8.171021 11.690769 14.647371 8.436574 10.174585 32 H 2.788266 2.391648 6.061385 3.296075 4.032762 33 H 3.236343 3.872150 7.397183 2.524855 2.072510 34 H 3.184850 2.297677 6.429429 3.339645 2.055364 35 H 4.387111 4.973696 6.909519 2.511036 5.181749 36 H 4.820570 3.958787 5.425049 3.093403 5.111902 37 H 3.909446 4.666597 7.042104 3.831609 5.900306 38 H 5.131291 4.526890 6.302206 0.971618 2.522097 39 H 6.390603 4.478995 4.486488 2.329597 3.891814 40 H 6.939276 2.573523 2.603335 5.817728 4.983288 41 H 8.299055 5.180616 2.589144 4.749586 5.407642 42 H 5.648272 2.991854 5.848619 4.864012 2.123768 43 H 2.442403 6.800344 11.063278 6.058175 6.587247 44 H 7.924991 5.990705 6.566254 4.655476 3.121625 45 H 4.420937 8.664481 12.603227 6.927688 7.920842 46 H 4.892846 7.454172 10.083415 3.981038 6.239066 47 H 6.759889 10.823948 14.448723 8.405741 9.670137 48 H 7.098054 9.902958 12.329512 6.221303 8.367922 6 7 8 9 10 6 N 0.000000 7 N 5.204635 0.000000 8 N 7.029317 2.251452 0.000000 9 N 7.589789 10.929865 13.017310 0.000000 10 C 3.206521 2.955255 4.401990 10.345385 0.000000 11 C 2.479903 4.452432 5.824901 10.010622 1.553471 12 C 3.579191 2.420419 3.594076 10.434350 1.543458 13 C 4.636371 3.280804 4.147249 11.761400 1.526422 14 C 2.980832 5.377157 6.881308 10.012625 2.539449 15 C 1.295314 4.924712 6.456572 8.845568 2.526196 16 C 5.505588 4.074085 4.245918 12.878066 2.557919 17 C 5.434308 3.597803 4.517248 12.114593 2.540626 18 C 1.375833 6.065493 7.817643 6.845012 4.390077 19 C 6.827083 4.960112 4.705835 14.160842 3.846155 20 C 6.769092 4.564901 4.953092 13.458428 3.829779 21 C 6.084206 2.197318 1.321159 12.486472 3.520827 22 C 2.309396 6.452807 7.903255 7.752072 4.739282 23 C 7.345305 5.140051 5.021084 14.398218 4.310249 24 C 2.448620 6.839902 8.752397 5.378741 5.506464 25 C 6.510257 1.320293 1.352131 12.080403 4.057652 26 C 3.734684 7.966514 9.785630 4.820146 6.773440 27 C 2.820812 6.752764 8.847858 4.820413 5.596289 28 C 4.865489 8.866574 10.774186 3.501954 7.878167 29 C 4.202281 7.789560 9.926913 3.501660 6.887917 30 C 5.056263 8.790820 10.842819 2.586243 7.931873 31 C 6.448705 9.944522 12.022151 1.159586 9.251740 32 H 3.318628 4.916729 5.905589 10.905240 2.132783 33 H 3.019202 2.715384 4.195971 9.467218 2.150701 34 H 3.978918 3.295434 3.911176 11.036098 2.194125 35 H 2.728368 5.317763 7.084792 9.208602 2.809903 36 H 4.013544 5.452110 6.765648 10.960570 2.750909 37 H 3.219020 6.383898 7.831046 10.050928 3.485432 38 H 3.790816 2.022646 4.123560 9.719100 1.926988 39 H 5.191963 3.546484 4.890342 11.396065 2.708411 40 H 7.568957 5.763628 5.188135 15.011844 4.704352 41 H 7.498667 5.171946 5.591856 13.846731 4.699460 42 H 6.387770 3.221642 2.148695 13.043443 3.915941 43 H 3.348770 7.282130 8.627447 7.722168 5.747022 44 H 7.240201 2.096561 2.144317 12.328442 4.891199 45 H 4.095045 8.302612 9.955745 5.620064 7.044251 46 H 2.439312 6.070852 8.223621 5.636788 4.841480 47 H 5.828651 9.780399 11.619096 3.483949 8.844187 48 H 4.828814 7.990520 10.193010 3.483508 7.232092 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524377 0.000000 14 C 1.526015 3.890906 3.053860 0.000000 15 C 1.500173 2.876683 3.848340 2.482303 0.000000 16 C 3.166208 3.065173 1.390071 3.838180 4.484125 17 C 3.538683 3.648947 1.392209 3.573294 4.871563 18 C 3.660040 4.401546 5.861307 4.259333 2.213818 19 C 4.436957 4.368954 2.443201 4.849388 5.816470 20 C 4.712740 4.803814 2.431764 4.633089 6.126480 21 C 4.793299 2.523224 3.432246 5.994413 5.377197 22 C 3.901908 4.474047 6.137319 4.769766 2.429245 23 C 5.049990 5.066192 2.783843 5.155503 6.497266 24 C 4.920035 5.545536 6.994405 5.290143 3.574140 25 C 5.581892 3.464105 3.998205 6.491665 6.157275 26 C 6.148230 6.642079 8.275879 6.582612 4.716053 27 C 5.194221 5.858432 7.019224 5.293071 4.109439 28 C 7.334994 7.787922 9.378134 7.641123 5.960171 29 C 6.552636 7.128967 8.285246 6.557580 5.491146 30 C 7.512741 8.005058 9.386618 7.634146 6.288139 31 C 8.884454 9.334696 10.684535 8.932021 7.696549 32 H 1.090399 2.801874 2.632339 2.152491 2.108865 33 H 2.847039 1.088493 3.444000 4.169693 2.625817 34 H 2.715829 1.085470 2.893232 4.193722 3.015686 35 H 2.153325 4.161710 3.516787 1.086999 2.720665 36 H 2.163783 4.222155 2.678451 1.088682 3.432408 37 H 2.157582 4.687470 3.994209 1.088447 2.727139 38 H 3.217930 2.428215 2.676500 3.756508 3.736834 39 H 3.718753 3.897128 2.125242 3.561660 4.885983 40 H 5.153794 5.039874 3.415774 5.639954 6.466159 41 H 5.587942 5.716719 3.414003 5.323912 6.974932 42 H 4.944822 2.859055 3.758600 6.230481 5.517240 43 H 4.933333 5.330103 7.130682 5.814604 3.485154 44 H 6.436050 4.443752 4.779771 7.212173 7.011275 45 H 6.334670 6.772658 8.533183 6.911534 4.843303 46 H 4.540588 5.304145 6.188351 4.506045 3.702658 47 H 8.272258 8.666182 10.353228 8.624332 6.853510 48 H 7.012701 7.594299 8.542611 6.864614 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619223 6.743743 0.000000 19 C 1.380356 2.780337 7.973498 0.000000 20 C 2.749484 1.388180 8.081502 2.420999 0.000000 21 C 3.411188 4.181950 6.837508 4.138587 4.803788 22 C 6.632010 7.218703 1.368586 7.986014 8.492540 23 C 2.357765 2.379759 8.595509 1.383266 1.382079 24 C 7.888515 7.715627 1.466494 9.231800 9.083900 25 C 4.525967 4.134922 7.348166 5.119655 4.765478 26 C 9.090199 9.062556 2.502832 10.451140 10.430093 27 C 8.093190 7.501542 2.474532 9.380404 8.865632 28 C 10.282697 10.052190 3.768504 11.633550 11.429611 29 C 9.409128 8.664364 3.750664 10.677799 10.015449 30 C 10.430353 9.878539 4.258801 11.741213 11.246259 31 C 11.773304 11.093277 5.685438 13.068113 12.448818 32 H 2.762546 3.831388 4.305309 3.980936 4.797679 33 H 4.117856 4.453412 3.632057 5.440120 5.703947 34 H 2.948166 4.200639 4.652279 4.234414 5.202569 35 H 4.557066 3.782172 4.045580 5.572158 4.940083 36 H 3.380196 2.937136 5.318557 4.155142 3.786873 37 H 4.559443 4.569077 4.300673 5.512990 5.517436 38 H 3.949050 2.841757 4.896186 4.994369 4.150331 39 H 3.343374 1.079620 6.517729 3.859914 2.142392 40 H 2.146494 3.859172 8.638281 1.078888 3.402966 41 H 3.828962 2.159402 8.837532 3.391557 1.079594 42 H 3.353959 4.695469 7.066820 4.018114 5.210571 43 H 7.544374 8.250333 2.210335 8.890072 9.512599 44 H 5.393444 4.647770 8.085997 5.858494 5.159869 45 H 9.205908 9.448167 2.733119 10.573905 10.793906 46 H 7.340241 6.554597 2.660499 8.578741 7.902902 47 H 11.206787 11.074423 4.640827 12.568419 12.452204 48 H 9.752117 8.752590 4.615231 10.962326 10.065355 21 22 23 24 25 21 C 0.000000 22 C 6.794866 0.000000 23 C 4.761384 8.801253 0.000000 24 C 7.897781 2.531738 9.738491 0.000000 25 C 2.087250 7.657516 5.201908 8.123964 0.000000 26 C 8.912071 3.017551 11.033368 1.399133 9.211138 27 C 8.144899 3.765027 9.693222 1.398743 8.035670 28 C 9.995966 4.397303 12.130003 2.417581 10.092699 29 C 9.316080 4.943855 10.919515 2.418359 9.028109 30 C 10.183312 5.202022 12.082843 2.792499 10.012932 31 C 11.438817 6.605202 13.347846 4.219156 11.126585 32 H 4.767292 4.221141 4.829883 5.677534 5.908267 33 H 3.238138 3.781270 6.088227 4.663632 3.880105 34 H 2.642263 4.407061 5.187301 5.938926 4.126775 35 H 6.316345 4.846948 5.700831 4.826865 6.494384 36 H 5.972316 5.788621 4.296131 6.344573 6.424867 37 H 6.863763 4.692654 5.909351 5.329406 7.510090 38 H 3.744349 5.590709 5.039708 5.600785 3.221232 39 H 4.667677 7.183076 3.362910 7.319396 4.212397 40 H 4.590466 8.503296 2.156440 9.960137 5.817974 41 H 5.634715 9.354094 2.137071 9.741048 5.273023 42 H 1.077113 6.822954 4.896159 8.239840 3.143660 43 H 7.510851 1.076284 9.768633 2.937797 8.441408 44 H 3.128142 8.504645 5.726862 8.733916 1.077067 45 H 8.999097 2.718874 11.276379 2.156665 9.516287 46 H 7.570039 4.027603 8.793637 2.139527 7.359055 47 H 10.826044 5.055029 13.115510 3.397024 10.980446 48 H 9.691020 5.882260 11.071090 3.398115 9.191003 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798885 6.118554 8.060096 7.492983 8.367610 33 H 5.703070 5.019632 6.813426 6.250790 7.054054 34 H 6.926603 6.458953 8.164659 7.770964 8.541813 35 H 6.179481 4.575995 7.105033 5.757856 6.928352 36 H 7.654745 6.269166 8.695739 7.498852 8.631312 37 H 6.517824 5.458014 7.591104 6.698800 7.673513 38 H 6.893549 5.307910 7.760138 6.386422 7.542556 39 H 8.694927 6.927774 9.576777 7.998590 9.270924 40 H 11.122743 10.214135 12.353522 11.538818 12.548579 41 H 11.112797 9.389693 12.037525 10.459803 11.744332 42 H 9.189214 8.640786 10.351921 9.867006 10.664802 43 H 2.907819 4.307815 4.240813 5.305469 5.281129 44 H 9.823873 8.506282 10.604145 9.391150 10.408812 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764338 0.000000 33 H 8.372431 3.318442 0.000000 34 H 9.911890 2.561011 1.772582 0.000000 35 H 8.163799 3.051389 4.246998 4.686944 0.000000 36 H 9.900546 2.502252 4.720192 4.512596 1.770709 37 H 8.970805 2.478027 4.895070 4.821554 1.768281 38 H 8.715593 4.021782 2.545518 3.482429 3.454949 39 H 10.417541 4.279227 4.488032 4.651779 3.449025 40 H 13.901910 4.516218 6.118421 4.701562 6.455052 41 H 12.882411 5.766759 6.551513 6.203970 5.486510 42 H 11.966246 4.685979 3.630051 2.540459 6.708427 43 H 6.613989 5.154436 4.596484 5.166916 5.905079 44 H 11.435277 6.842524 4.767327 5.174757 7.103098 45 H 4.570224 6.834377 5.857757 6.893469 6.666067 46 H 4.584428 5.546680 4.583447 6.002987 3.685506 47 H 2.667837 8.937478 7.673735 8.976904 8.132720 48 H 2.667356 8.015639 6.771226 8.334113 5.953143 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935834 4.793016 0.000000 39 H 3.063031 4.609923 2.380269 0.000000 40 H 4.976323 6.180863 5.966170 4.938723 0.000000 41 H 4.437160 6.202119 4.704956 2.493162 4.286208 42 H 6.206770 6.988923 4.556943 5.337455 4.234653 43 H 6.830254 5.665621 6.565819 8.234521 9.341568 44 H 7.102229 8.264601 3.738046 4.568007 6.585561 45 H 7.990448 6.771001 7.381307 9.192132 11.158481 46 H 5.410906 4.801471 4.454213 5.926743 9.462291 47 H 9.691117 8.522448 8.767284 10.624999 13.251763 48 H 7.718599 7.074467 6.512890 7.983319 11.879009 41 42 43 44 45 41 H 0.000000 42 H 6.127738 0.000000 43 H 10.392973 7.469449 0.000000 44 H 5.467077 4.156406 9.292229 0.000000 45 H 11.550014 9.157032 2.243612 10.206089 0.000000 46 H 8.379809 8.125000 4.776834 7.802327 4.282164 47 H 13.082066 11.137195 4.688180 11.499447 2.448148 48 H 10.403694 10.326847 6.323736 9.446190 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901106 0.0620180 0.0603136 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3304742074 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2906587263 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1874. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2488 963. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1874. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3421 3191. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000554 -0.000003277 -0.000002078 2 9 0.000000347 -0.000003291 -0.000000872 3 9 0.000000100 0.000000041 -0.000000521 4 8 -0.000000213 0.000001428 0.000000656 5 7 -0.000000498 -0.000001705 0.000002986 6 7 0.000000289 0.000000168 -0.000001330 7 7 -0.000000901 -0.000000260 0.000003777 8 7 -0.000000847 -0.000002196 0.000005056 9 7 -0.000000402 0.000004800 0.000000360 10 6 0.000000025 -0.000000353 -0.000000034 11 6 0.000000432 -0.000000551 -0.000001822 12 6 -0.000000143 -0.000001782 0.000001363 13 6 -0.000000019 -0.000000171 -0.000000165 14 6 0.000000607 0.000000975 -0.000003091 15 6 0.000000516 -0.000001099 -0.000001712 16 6 0.000000273 -0.000001741 -0.000000432 17 6 -0.000000135 0.000001404 0.000000161 18 6 0.000000253 -0.000000658 -0.000001453 19 6 0.000000294 -0.000001666 -0.000000634 20 6 -0.000000095 0.000001519 0.000000024 21 6 -0.000000605 -0.000002870 0.000003744 22 6 0.000000583 -0.000002533 -0.000001616 23 6 0.000000071 0.000000011 -0.000000532 24 6 0.000000240 0.000000494 -0.000000960 25 6 -0.000001085 -0.000000425 0.000005225 26 6 0.000000208 -0.000000239 -0.000001035 27 6 -0.000000018 0.000002320 -0.000000599 28 6 0.000000065 0.000000868 -0.000000675 29 6 -0.000000146 0.000003415 -0.000000198 30 6 -0.000000141 0.000002723 -0.000000337 31 6 -0.000000309 0.000003814 0.000000143 32 1 0.000000619 -0.000001790 -0.000002372 33 1 -0.000000252 -0.000001608 0.000001643 34 1 0.000000043 -0.000003204 0.000000801 35 1 0.000000410 0.000002209 -0.000002588 36 1 0.000000593 0.000001347 -0.000003176 37 1 0.000000889 0.000000737 -0.000004418 38 1 -0.000000489 0.000001419 0.000001902 39 1 -0.000000280 0.000002592 0.000000478 40 1 0.000000387 -0.000002882 -0.000001004 41 1 -0.000000238 0.000002776 0.000000254 42 1 -0.000000369 -0.000004173 0.000003054 43 1 0.000000614 -0.000003417 -0.000001673 44 1 -0.000001343 0.000000435 0.000006200 45 1 0.000000389 -0.000001634 -0.000001346 46 1 -0.000000083 0.000002851 -0.000000544 47 1 0.000000147 0.000000328 -0.000000710 48 1 -0.000000337 0.000004852 0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006200 RMS 0.000001817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000037 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= -5.46D-11 DEPred=-1.38D-11 R= 3.96D+00 Trust test= 3.96D+00 RLast= 8.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00083 0.00238 0.00337 0.00392 0.00635 Eigenvalues --- 0.00793 0.00984 0.01254 0.01424 0.01606 Eigenvalues --- 0.01734 0.01872 0.01946 0.02119 0.02122 Eigenvalues --- 0.02180 0.02182 0.02197 0.02228 0.02231 Eigenvalues --- 0.02241 0.02242 0.02256 0.02271 0.02285 Eigenvalues --- 0.02298 0.02316 0.02320 0.02333 0.02473 Eigenvalues --- 0.02530 0.02544 0.03165 0.03483 0.03971 Eigenvalues --- 0.04937 0.05153 0.05222 0.05326 0.05577 Eigenvalues --- 0.05671 0.05745 0.06030 0.06492 0.06669 Eigenvalues --- 0.07634 0.08305 0.08574 0.09377 0.12671 Eigenvalues --- 0.14636 0.15459 0.15597 0.15986 0.15994 Eigenvalues --- 0.16001 0.16003 0.16003 0.16008 0.16014 Eigenvalues --- 0.16025 0.16051 0.16077 0.16515 0.17190 Eigenvalues --- 0.18114 0.19501 0.20732 0.21906 0.22180 Eigenvalues --- 0.22504 0.22852 0.23112 0.23878 0.24027 Eigenvalues --- 0.24264 0.24421 0.24709 0.24973 0.25097 Eigenvalues --- 0.25217 0.25846 0.26363 0.27197 0.27978 Eigenvalues --- 0.28572 0.29514 0.30091 0.30252 0.32204 Eigenvalues --- 0.32598 0.33197 0.33895 0.34723 0.34954 Eigenvalues --- 0.34989 0.35057 0.35286 0.35486 0.35892 Eigenvalues --- 0.35933 0.35953 0.35999 0.36027 0.36071 Eigenvalues --- 0.36151 0.36303 0.36442 0.36513 0.36873 Eigenvalues --- 0.37586 0.41724 0.42096 0.42422 0.43003 Eigenvalues --- 0.43551 0.44924 0.45486 0.46383 0.46738 Eigenvalues --- 0.47034 0.47480 0.47928 0.48178 0.48360 Eigenvalues --- 0.48573 0.49783 0.49922 0.51692 0.52643 Eigenvalues --- 0.53537 0.53883 0.56049 0.57381 0.62009 Eigenvalues --- 0.65513 0.67025 1.28769 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-3.42236374D-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= 8.26915483D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 -0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 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0.00000 0.00000 0.00000 0.00000 0.00057 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.471374D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747126 -1.563795 2.599344 2 9 0 -3.557636 -0.956606 1.729437 3 9 0 -6.923139 -0.957268 -1.513382 4 8 0 -0.782906 0.324077 -1.209774 5 7 0 -2.191432 1.985874 0.816334 6 7 0 1.565464 -1.040965 0.233166 7 7 0 -1.983723 2.729464 -0.291377 8 7 0 -3.807481 3.454280 0.812063 9 7 0 8.668227 0.759187 -1.745491 10 6 0 -1.504157 -0.181159 -0.113057 11 6 0 -0.862874 -1.542502 0.272651 12 6 0 -1.381589 0.814052 1.060312 13 6 0 -2.968663 -0.393865 -0.487144 14 6 0 -0.774673 -2.470220 -0.935771 15 6 0 0.493706 -1.360434 0.886705 16 6 0 -3.929639 -0.773773 0.442637 17 6 0 -3.407241 -0.212316 -1.795936 18 6 0 2.658684 -0.932250 1.061396 19 6 0 -5.260514 -0.969842 0.133263 20 6 0 -4.733920 -0.398507 -2.159664 21 6 0 -3.287243 2.421200 1.450465 22 6 0 2.399399 -1.179332 2.382286 23 6 0 -5.637031 -0.774491 -1.183361 24 6 0 3.956217 -0.572929 0.480106 25 6 0 -2.977909 3.597057 -0.246086 26 6 0 5.120884 -0.526507 1.254036 27 6 0 4.038274 -0.268054 -0.882539 28 6 0 6.333156 -0.183571 0.688093 29 6 0 5.245828 0.075495 -1.460232 30 6 0 6.401972 0.119894 -0.675892 31 6 0 7.652157 0.472743 -1.265709 32 1 0 -1.515931 -1.984392 1.025791 33 1 0 -0.339395 1.116151 1.146239 34 1 0 -1.705969 0.376730 1.999339 35 1 0 -0.102079 -2.047198 -1.677550 36 1 0 -1.756510 -2.606819 -1.385843 37 1 0 -0.393726 -3.443813 -0.632931 38 1 0 -1.027710 1.259989 -1.300227 39 1 0 -2.679617 0.076281 -2.539476 40 1 0 -5.971672 -1.260249 0.890835 41 1 0 -5.066811 -0.256797 -3.176829 42 1 0 -3.654512 1.967376 2.355633 43 1 0 3.074136 -1.158240 3.220542 44 1 0 -3.100046 4.356490 -1.000021 45 1 0 5.085379 -0.764357 2.307550 46 1 0 3.139034 -0.303962 -1.478833 47 1 0 7.227470 -0.151360 1.293098 48 1 0 5.300233 0.310047 -2.513414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433553 0.000000 3 F 8.724412 4.673594 0.000000 4 O 4.518234 4.240075 6.279847 0.000000 5 N 4.941093 3.370231 6.039760 2.975000 0.000000 6 N 2.557699 5.337798 8.666822 3.075753 4.859640 7 N 5.851998 4.488652 6.283559 2.841004 1.350219 8 N 7.008559 4.512196 5.880202 4.799381 2.183541 9 N 9.328327 12.825397 15.687281 9.476298 11.224968 10 C 3.786433 2.865812 5.650541 1.406505 2.456043 11 C 2.829497 3.118853 6.345016 2.384973 3.809212 12 C 3.543191 2.884118 6.361623 2.398289 1.445177 13 C 4.970134 2.361524 4.124132 2.411467 2.822463 14 C 3.954051 4.139957 6.358167 2.807711 4.993380 15 C 1.743189 4.157721 7.805930 2.977002 4.291002 16 C 5.210341 1.351913 3.580603 3.719902 3.282783 17 C 6.197075 3.606222 3.605042 2.741977 3.624111 18 C 2.533413 6.252160 9.921766 4.310581 5.665609 19 C 6.521202 2.334039 2.340068 4.850459 4.315334 20 C 7.351729 4.101246 2.350015 4.127340 4.583239 21 C 5.785866 3.400075 5.780845 4.212660 1.338818 22 C 1.710243 5.996840 10.106199 5.028936 5.791931 23 C 7.462528 3.583495 1.340296 4.976956 4.846704 24 C 3.971303 7.626665 11.067163 5.110733 6.667392 25 C 6.971854 4.997461 6.157333 4.056985 2.084033 26 C 4.692076 8.702167 12.365381 6.453572 7.744263 27 C 4.963276 8.061908 11.001161 4.868416 6.839269 28 C 6.063137 9.975457 13.460106 7.382272 8.797246 29 C 6.277400 9.420202 12.212828 6.039052 8.009066 30 C 6.748278 10.302341 13.394784 7.207578 8.919373 31 C 8.171021 11.690740 14.647373 8.436558 10.174513 32 H 2.788261 2.391656 6.061375 3.296074 4.032763 33 H 3.236379 3.872146 7.397184 2.524853 2.072510 34 H 3.184858 2.297673 6.429434 3.339645 2.055364 35 H 4.387100 4.973713 6.909541 2.511033 5.181749 36 H 4.820561 3.958816 5.425065 3.093390 5.111905 37 H 3.909426 4.666616 7.042111 3.831606 5.900306 38 H 5.131321 4.526884 6.302201 0.971618 2.522099 39 H 6.390609 4.478994 4.486488 2.329597 3.891828 40 H 6.939265 2.573523 2.603334 5.817727 4.983280 41 H 8.299053 5.180616 2.589144 4.749586 5.407654 42 H 5.648273 2.991852 5.848653 4.864020 2.123768 43 H 2.442404 6.800327 11.063269 6.058196 6.587251 44 H 7.925020 5.990686 6.566247 4.655480 3.121625 45 H 4.420937 8.664461 12.603223 6.927700 7.920826 46 H 4.892845 7.454148 10.083418 3.981009 6.238991 47 H 6.759889 10.823923 14.448721 8.405743 9.670097 48 H 7.098053 9.902930 12.329516 6.221274 8.367835 6 7 8 9 10 6 N 0.000000 7 N 5.204614 0.000000 8 N 7.029288 2.251451 0.000000 9 N 7.589788 10.929798 13.017216 0.000000 10 C 3.206510 2.955251 4.401996 10.345361 0.000000 11 C 2.479903 4.452429 5.824905 10.010622 1.553470 12 C 3.579159 2.420420 3.594076 10.434287 1.543458 13 C 4.636366 3.280795 4.147261 11.761385 1.526422 14 C 2.980843 5.377152 6.881319 10.012647 2.539450 15 C 1.295314 4.924713 6.456567 8.845567 2.526197 16 C 5.505581 4.074069 4.245920 12.878048 2.557920 17 C 5.434308 3.597801 4.517276 12.114590 2.540626 18 C 1.375832 6.065483 7.817615 6.845012 4.390071 19 C 6.827079 4.960095 4.705840 14.160829 3.846155 20 C 6.769093 4.564897 4.953122 13.458430 3.829779 21 C 6.084173 2.197318 1.321159 12.486380 3.520834 22 C 2.309396 6.452822 7.903248 7.752071 4.739287 23 C 7.345304 5.140039 5.021103 14.398215 4.310249 24 C 2.448620 6.839873 8.752349 5.378741 5.506452 25 C 6.510235 1.320293 1.352130 12.080323 4.057654 26 C 3.734683 7.966498 9.785587 4.820146 6.773432 27 C 2.820812 6.752706 8.847786 4.820413 5.596266 28 C 4.865488 8.866544 10.774129 3.501954 7.878155 29 C 4.202281 7.789492 9.926829 3.501660 6.887892 30 C 5.056263 8.790767 10.842743 2.586243 7.931852 31 C 6.448704 9.944461 12.022064 1.159586 9.251718 32 H 3.318630 4.916726 5.905593 10.905243 2.132782 33 H 3.019161 2.715389 4.195968 9.467142 2.150700 34 H 3.978882 3.295434 3.911176 11.036031 2.194126 35 H 2.728377 5.317759 7.084804 9.208620 2.809905 36 H 4.013552 5.452101 6.765663 10.960589 2.750908 37 H 3.219041 6.383894 7.831055 10.050970 3.485432 38 H 3.790809 2.022645 4.123568 9.719067 1.926988 39 H 5.191964 3.546491 4.890375 11.396067 2.708411 40 H 7.568951 5.763608 5.188132 15.011828 4.704352 41 H 7.498670 5.171946 5.591893 13.846740 4.699460 42 H 6.387733 3.221642 2.148695 13.043345 3.915950 43 H 3.348770 7.282153 8.627443 7.722167 5.747028 44 H 7.240183 2.096561 2.144317 12.328365 4.891199 45 H 4.095044 8.302614 9.955719 5.620065 7.044249 46 H 2.439311 6.070779 8.223543 5.636788 4.841450 47 H 5.828651 9.780377 11.619044 3.483949 8.844177 48 H 4.828813 7.990434 10.192912 3.483507 7.232062 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053868 0.000000 15 C 1.500173 2.876675 3.848339 2.482303 0.000000 16 C 3.166211 3.065171 1.390071 3.838196 4.484122 17 C 3.538679 3.648952 1.392209 3.573293 4.871562 18 C 3.660040 4.401520 5.861303 4.259339 2.213818 19 C 4.436959 4.368954 2.443201 4.849405 5.816466 20 C 4.712736 4.803818 2.431764 4.633092 6.126478 21 C 4.793302 2.523224 3.432260 5.994424 5.377188 22 C 3.901907 4.474044 6.137319 4.769763 2.429245 23 C 5.049989 5.066194 2.783843 5.155514 6.497264 24 C 4.920035 5.545496 6.994398 5.290156 3.574140 25 C 5.581893 3.464106 3.998206 6.491668 6.157275 26 C 6.148229 6.642047 8.275873 6.582619 4.716052 27 C 5.194221 5.858373 7.019212 5.293093 4.109438 28 C 7.334994 7.787881 9.378126 7.641135 5.960171 29 C 6.552636 7.128904 8.285232 6.557604 5.491145 30 C 7.512741 8.005003 9.386606 7.634164 6.288139 31 C 8.884454 9.334637 10.684522 8.932042 7.696549 32 H 1.090399 2.801879 2.632332 2.152491 2.108864 33 H 2.847038 1.088493 3.444000 4.169687 2.625812 34 H 2.715827 1.085470 2.893235 4.193723 3.015670 35 H 2.153325 4.161705 3.516800 1.086999 2.720663 36 H 2.163783 4.222156 2.678459 1.088682 3.432408 37 H 2.157582 4.687468 3.994213 1.088447 2.727140 38 H 3.217930 2.428216 2.676497 3.756503 3.736843 39 H 3.718746 3.897135 2.125242 3.561649 4.885984 40 H 5.153798 5.039872 3.415774 5.639975 6.466155 41 H 5.587936 5.716725 3.414003 5.323910 6.974931 42 H 4.944827 2.859055 3.758621 6.230496 5.517226 43 H 4.933332 5.330105 7.130682 5.814599 3.485154 44 H 6.436051 4.443752 4.779768 7.212174 7.011278 45 H 6.334670 6.772640 8.533181 6.911535 4.843302 46 H 4.540588 5.304078 6.188335 4.506073 3.702657 47 H 8.272258 8.666147 10.353221 8.624341 6.853510 48 H 7.012701 7.594227 8.542594 6.864643 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619213 6.743745 0.000000 19 C 1.380356 2.780337 7.973490 0.000000 20 C 2.749484 1.388180 8.081504 2.420999 0.000000 21 C 3.411194 4.181976 6.837474 4.138597 4.803816 22 C 6.632002 7.218707 1.368586 7.986004 8.492540 23 C 2.357765 2.379759 8.595505 1.383266 1.382079 24 C 7.888503 7.715628 1.466494 9.231791 9.083903 25 C 4.525957 4.134935 7.348150 5.119644 4.765489 26 C 9.090186 9.062558 2.502832 10.451129 10.430096 27 C 8.093175 7.501539 2.474532 9.380395 8.865633 28 C 10.282682 10.052191 3.768504 11.633539 11.429614 29 C 9.409111 8.664360 3.750663 10.677789 10.015451 30 C 10.430337 9.878538 4.258800 11.741202 11.246261 31 C 11.773286 11.093274 5.685438 13.068101 12.448821 32 H 2.762544 3.831376 4.305309 3.980931 4.797666 33 H 4.117854 4.453414 3.632027 5.440119 5.703949 34 H 2.948167 4.200644 4.652243 4.234417 5.202575 35 H 4.557085 3.782182 4.045584 5.572180 4.940098 36 H 3.380220 2.937130 5.318562 4.155167 3.786873 37 H 4.559456 4.569072 4.300686 5.513003 5.517434 38 H 3.949045 2.841756 4.896190 4.994364 4.150329 39 H 3.343374 1.079620 6.517735 3.859914 2.142392 40 H 2.146494 3.859172 8.638270 1.078888 3.402966 41 H 3.828962 2.159402 8.837537 3.391557 1.079593 42 H 3.353975 4.695501 7.066777 4.018137 5.210608 43 H 7.544365 8.250337 2.210335 8.890060 9.512599 44 H 5.393430 4.647778 8.085987 5.858478 5.159875 45 H 9.205898 9.448171 2.733119 10.573895 10.793910 46 H 7.340225 6.554591 2.660498 8.578732 7.902902 47 H 11.206773 11.074426 4.640828 12.568407 12.452208 48 H 9.752099 8.752584 4.615231 10.962317 10.065357 21 22 23 24 25 21 C 0.000000 22 C 6.794852 0.000000 23 C 4.761405 8.801247 0.000000 24 C 7.897729 2.531738 9.738489 0.000000 25 C 2.087250 7.657524 5.201908 8.123930 0.000000 26 C 8.912024 3.017551 11.033365 1.399133 9.211112 27 C 8.144826 3.765026 9.693220 1.398743 8.035607 28 C 9.995905 4.397303 12.130001 2.417581 10.092659 29 C 9.315997 4.943855 10.919513 2.418359 9.028034 30 C 10.183235 5.202022 12.082841 2.792499 10.012869 31 C 11.438731 6.605202 13.347843 4.219156 11.126512 32 H 4.767298 4.221139 4.829873 5.677536 5.908267 33 H 3.238135 3.781275 6.088228 4.663583 3.880106 34 H 2.642262 4.407043 5.187305 5.938878 4.126775 35 H 6.316354 4.846943 5.700852 4.826874 6.494390 36 H 5.972333 5.788618 4.296146 6.344583 6.424869 37 H 6.863771 4.692649 5.909357 5.329431 7.510093 38 H 3.744356 5.590731 5.039703 5.600777 3.221237 39 H 4.667707 7.183085 3.362910 7.319401 4.212419 40 H 4.590470 8.503282 2.156440 9.960125 5.817958 41 H 5.634747 9.354096 2.137071 9.741054 5.273040 42 H 1.077113 6.822927 4.896192 8.239779 3.143660 43 H 7.510839 1.076284 9.768626 2.937796 8.441422 44 H 3.128142 8.504659 5.726856 8.733888 1.077067 45 H 8.999065 2.718875 11.276376 2.156665 9.516281 46 H 7.569962 4.027602 8.793635 2.139527 7.358980 47 H 10.825988 5.055030 13.115507 3.397024 10.980413 48 H 9.690926 5.882259 11.071089 3.398115 9.190910 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798886 6.118556 8.060097 7.492986 8.367612 33 H 5.703034 5.019556 6.813377 6.250710 7.053985 34 H 6.926561 6.458893 8.164609 7.770899 8.541752 35 H 6.179486 4.576016 7.105042 5.757878 6.928368 36 H 7.654751 6.269183 8.695749 7.498872 8.631328 37 H 6.517841 5.458056 7.591128 6.698846 7.673550 38 H 6.893551 5.307879 7.760131 6.386385 7.542532 39 H 8.694935 6.927775 9.576784 7.998590 9.270927 40 H 11.122729 10.214124 12.353507 11.538806 12.548565 41 H 11.112805 9.389700 12.037534 10.459811 11.744341 42 H 9.189154 8.640710 10.351850 9.866920 10.664718 43 H 2.907819 4.307814 4.240812 5.305468 5.281128 44 H 9.823855 8.506223 10.604112 9.391078 10.408754 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372358 3.318450 0.000000 34 H 9.911826 2.561017 1.772582 0.000000 35 H 8.163817 3.051389 4.246985 4.686940 0.000000 36 H 9.900564 2.502253 4.720187 4.512602 1.770709 37 H 8.970846 2.478026 4.895065 4.821553 1.768282 38 H 8.715564 4.021781 2.545519 3.482430 3.454947 39 H 10.417544 4.279213 4.488036 4.651785 3.449026 40 H 13.901895 4.516217 6.118419 4.701564 6.455077 41 H 12.882420 5.766744 6.551516 6.203977 5.486523 42 H 11.966154 4.685988 3.630045 2.540457 6.708440 43 H 6.613988 5.154433 4.596496 5.166902 5.905074 44 H 11.435207 6.842522 4.767330 5.174757 7.103104 45 H 4.570224 6.834376 5.857741 6.893438 6.666065 46 H 4.584428 5.546682 4.583360 6.002923 3.685536 47 H 2.667837 8.937479 7.673695 8.976858 8.132726 48 H 2.667356 8.015642 6.771135 8.334042 5.953171 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935821 4.793013 0.000000 39 H 3.063009 4.609910 2.380273 0.000000 40 H 4.976355 6.180881 5.966164 4.938723 0.000000 41 H 4.437152 6.202113 4.704956 2.493162 4.286208 42 H 6.206797 6.988935 4.556951 5.337486 4.234670 43 H 6.830250 5.665613 6.565845 8.234532 9.341551 44 H 7.102227 8.264602 3.738050 4.568027 6.585540 45 H 7.990449 6.771005 7.381321 9.192143 11.158466 46 H 5.410929 4.801522 4.454166 5.926739 9.462281 47 H 9.691125 8.522468 8.767282 10.625008 13.251747 48 H 7.718623 7.074522 6.512839 7.983315 11.878998 41 42 43 44 45 41 H 0.000000 42 H 6.127779 0.000000 43 H 10.392977 7.469421 0.000000 44 H 5.467090 4.156406 9.292251 0.000000 45 H 11.550021 9.156986 2.243613 10.206091 0.000000 46 H 8.379815 8.124923 4.776833 7.802256 4.282163 47 H 13.082075 11.137125 4.688180 11.499421 2.448148 48 H 10.403702 10.326753 6.323735 9.446097 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901098 0.0620183 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3313723444 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2915568723 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.chk" B after Tr= -0.000001 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1612 988. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3128. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3633 238. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000683 -0.000003239 -0.000002002 2 9 0.000000442 -0.000003350 -0.000000788 3 9 0.000000115 0.000000054 -0.000000541 4 8 -0.000000212 0.000001371 0.000000582 5 7 -0.000000573 -0.000001734 0.000003012 6 7 0.000000263 0.000000093 -0.000001393 7 7 -0.000000740 -0.000000108 0.000004012 8 7 -0.000000988 -0.000002215 0.000005093 9 7 -0.000000416 0.000004760 0.000000385 10 6 -0.000000004 -0.000000243 0.000000087 11 6 0.000000437 -0.000000639 -0.000001854 12 6 -0.000000161 -0.000001850 0.000001339 13 6 0.000000065 -0.000000225 -0.000000121 14 6 0.000000580 0.000001038 -0.000003099 15 6 0.000000405 -0.000001001 -0.000001743 16 6 0.000000174 -0.000001691 -0.000000656 17 6 -0.000000108 0.000001429 0.000000144 18 6 0.000000363 -0.000000687 -0.000001278 19 6 0.000000234 -0.000001678 -0.000000744 20 6 -0.000000128 0.000001525 0.000000015 21 6 -0.000000553 -0.000002858 0.000003570 22 6 0.000000485 -0.000002468 -0.000001641 23 6 0.000000113 -0.000000061 -0.000000291 24 6 0.000000158 0.000000467 -0.000000997 25 6 -0.000001066 -0.000000560 0.000005162 26 6 0.000000281 -0.000000212 -0.000001018 27 6 -0.000000038 0.000002332 -0.000000635 28 6 0.000000089 0.000000882 -0.000000659 29 6 -0.000000192 0.000003417 -0.000000227 30 6 -0.000000117 0.000002712 -0.000000271 31 6 -0.000000250 0.000003850 0.000000064 32 1 0.000000628 -0.000001811 -0.000002365 33 1 -0.000000230 -0.000001644 0.000001651 34 1 0.000000039 -0.000003109 0.000000750 35 1 0.000000393 0.000002185 -0.000002574 36 1 0.000000587 0.000001336 -0.000003192 37 1 0.000000886 0.000000715 -0.000004423 38 1 -0.000000520 0.000001446 0.000001901 39 1 -0.000000266 0.000002637 0.000000471 40 1 0.000000432 -0.000002887 -0.000001027 41 1 -0.000000244 0.000002797 0.000000220 42 1 -0.000000387 -0.000004166 0.000003080 43 1 0.000000579 -0.000003420 -0.000001686 44 1 -0.000001356 0.000000455 0.000006205 45 1 0.000000394 -0.000001645 -0.000001316 46 1 -0.000000055 0.000002848 -0.000000548 47 1 0.000000116 0.000000319 -0.000000706 48 1 -0.000000338 0.000004834 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006205 RMS 0.000001817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000031 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 64 DE= 2.50D-11 DEPred=-1.47D-11 R=-1.70D+00 Trust test=-1.70D+00 RLast= 8.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00081 0.00213 0.00293 0.00391 0.00642 Eigenvalues --- 0.00799 0.00992 0.01294 0.01420 0.01606 Eigenvalues --- 0.01748 0.01871 0.01942 0.02119 0.02121 Eigenvalues --- 0.02180 0.02185 0.02196 0.02227 0.02232 Eigenvalues --- 0.02240 0.02244 0.02256 0.02270 0.02286 Eigenvalues --- 0.02298 0.02316 0.02320 0.02333 0.02483 Eigenvalues --- 0.02523 0.02544 0.03148 0.03482 0.03979 Eigenvalues --- 0.04940 0.05160 0.05226 0.05328 0.05581 Eigenvalues --- 0.05673 0.05746 0.06027 0.06515 0.06712 Eigenvalues --- 0.07708 0.08311 0.08600 0.09382 0.12684 Eigenvalues --- 0.14817 0.15511 0.15585 0.15984 0.15994 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16018 Eigenvalues --- 0.16032 0.16051 0.16081 0.16561 0.17209 Eigenvalues --- 0.18146 0.19584 0.20668 0.21891 0.22245 Eigenvalues --- 0.22508 0.22867 0.23187 0.23968 0.24014 Eigenvalues --- 0.24276 0.24431 0.24706 0.24974 0.25096 Eigenvalues --- 0.25222 0.25855 0.26380 0.27262 0.28041 Eigenvalues --- 0.28563 0.29513 0.30071 0.30374 0.32149 Eigenvalues --- 0.32615 0.33236 0.33901 0.34721 0.34955 Eigenvalues --- 0.34990 0.35060 0.35300 0.35492 0.35913 Eigenvalues --- 0.35935 0.35959 0.36001 0.36030 0.36076 Eigenvalues --- 0.36156 0.36319 0.36447 0.36523 0.36904 Eigenvalues --- 0.37580 0.41767 0.42069 0.42418 0.43002 Eigenvalues --- 0.43565 0.44981 0.45504 0.46398 0.46908 Eigenvalues --- 0.47060 0.47452 0.47987 0.48179 0.48360 Eigenvalues --- 0.48609 0.49828 0.49953 0.51728 0.52591 Eigenvalues --- 0.53547 0.53835 0.56032 0.57359 0.62000 Eigenvalues --- 0.65531 0.67045 1.28852 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-2.36484385D-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= 8.07712644D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005548 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55475 R4 2.53279 -0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 -0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 -0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 -0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 -0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 -0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 -0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 -0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 -0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 -0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R42 2.03536 0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 -0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 -0.00000 0.00000 0.00000 0.00000 1.86440 A3 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A4 1.91285 0.00000 0.00000 -0.00000 -0.00000 1.91285 A5 2.26836 -0.00000 0.00000 0.00000 0.00000 2.26836 A6 1.95327 0.00000 0.00000 0.00000 0.00000 1.95327 A7 1.79047 -0.00000 0.00000 -0.00000 -0.00000 1.79047 A8 1.79172 -0.00000 0.00000 -0.00000 -0.00000 1.79172 A9 1.87204 0.00000 0.00000 -0.00000 -0.00000 1.87203 A10 1.89699 0.00000 0.00000 0.00000 0.00000 1.89699 A11 1.92939 -0.00000 0.00000 0.00000 0.00000 1.92939 A12 1.92145 -0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91219 -0.00000 0.00000 0.00000 0.00000 1.91219 A14 1.93088 0.00000 0.00000 -0.00000 -0.00000 1.93088 A15 1.93906 0.00000 0.00000 -0.00000 -0.00000 1.93906 A16 1.94827 -0.00000 0.00000 -0.00000 -0.00000 1.94826 A17 1.85396 -0.00000 0.00000 0.00000 0.00000 1.85396 A18 1.92373 -0.00000 0.00000 0.00000 0.00000 1.92373 A19 1.91261 -0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.88394 0.00000 0.00000 0.00000 0.00000 1.88394 A21 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A22 1.90162 0.00000 0.00000 -0.00000 -0.00000 1.90162 A23 1.88101 -0.00000 0.00000 -0.00000 -0.00000 1.88101 A24 1.89125 0.00000 0.00000 0.00000 0.00000 1.89126 A25 1.95427 -0.00000 0.00000 0.00000 0.00000 1.95427 A26 1.90673 -0.00000 0.00000 -0.00000 -0.00000 1.90673 A27 2.13819 -0.00000 0.00000 -0.00000 -0.00000 2.13819 A28 2.11118 0.00000 0.00000 0.00000 0.00000 2.11118 A29 2.03382 -0.00000 0.00000 -0.00000 -0.00000 2.03382 A30 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A31 1.93000 0.00000 0.00000 -0.00000 -0.00000 1.93000 A32 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A33 1.90154 -0.00000 0.00000 0.00000 0.00000 1.90154 A34 1.89801 -0.00000 0.00000 -0.00000 -0.00000 1.89801 A35 1.89487 -0.00000 0.00000 -0.00000 -0.00000 1.89487 A36 1.98688 -0.00000 0.00000 -0.00000 -0.00000 1.98688 A37 2.11701 0.00000 0.00000 0.00000 0.00000 2.11701 A38 2.17928 -0.00000 0.00000 -0.00000 -0.00000 2.17928 A39 2.07532 -0.00000 0.00000 0.00000 0.00000 2.07532 A40 2.04815 0.00000 0.00000 -0.00000 -0.00000 2.04814 A41 2.15969 0.00000 0.00000 0.00000 0.00000 2.15969 A42 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A43 2.06007 0.00000 0.00000 0.00000 0.00000 2.06007 A44 2.09382 0.00000 0.00000 -0.00000 -0.00000 2.09382 A45 2.00006 -0.00000 0.00000 -0.00000 -0.00000 2.00006 A46 2.07577 -0.00000 0.00000 0.00000 0.00000 2.07577 A47 2.20735 0.00000 0.00000 0.00000 0.00000 2.20735 A48 2.04396 -0.00000 0.00000 -0.00000 -0.00000 2.04396 A49 2.11342 -0.00000 0.00000 -0.00000 -0.00000 2.11342 A50 2.12580 0.00000 0.00000 0.00000 0.00000 2.12580 A51 2.06677 -0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12228 0.00000 0.00000 -0.00000 -0.00000 2.12228 A53 2.09413 0.00000 0.00000 -0.00000 -0.00000 2.09413 A54 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A55 2.14138 0.00000 0.00000 0.00000 0.00000 2.14138 A56 2.21589 -0.00000 0.00000 -0.00000 -0.00000 2.21589 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10740 0.00000 0.00000 -0.00000 -0.00000 2.10740 A59 2.25156 0.00000 0.00000 0.00000 0.00000 2.25156 A60 2.06724 0.00000 0.00000 0.00000 0.00000 2.06724 A61 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A62 2.13285 0.00000 0.00000 0.00000 0.00000 2.13285 A63 2.12396 0.00000 0.00000 -0.00000 -0.00000 2.12396 A64 2.08456 -0.00000 0.00000 0.00000 0.00000 2.08457 A65 2.07466 -0.00000 0.00000 -0.00000 -0.00000 2.07465 A66 2.00363 0.00000 0.00000 0.00000 0.00000 2.00363 A67 2.12317 0.00000 0.00000 0.00000 0.00000 2.12317 A68 2.15637 -0.00000 0.00000 -0.00000 -0.00000 2.15637 A69 2.10857 -0.00000 0.00000 0.00000 0.00000 2.10857 A70 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A71 2.07486 0.00000 0.00000 -0.00000 -0.00000 2.07486 A72 2.10908 0.00000 0.00000 0.00000 0.00000 2.10908 A73 2.07370 0.00000 0.00000 0.00000 0.00000 2.07370 A74 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A75 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A76 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A77 2.09308 0.00000 0.00000 0.00000 0.00000 2.09308 A78 2.08984 -0.00000 0.00000 0.00000 0.00000 2.08984 A79 2.10072 -0.00000 0.00000 -0.00000 -0.00000 2.10072 A80 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A81 2.09381 0.00000 0.00000 -0.00000 -0.00000 2.09381 A82 2.09419 0.00000 0.00000 0.00000 0.00000 2.09419 A83 2.09518 -0.00000 0.00000 0.00000 0.00000 2.09518 A84 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 A85 3.14202 0.00000 0.00000 0.00000 0.00000 3.14202 D1 0.00568 0.00000 0.00000 0.00000 0.00000 0.00568 D2 -3.13061 0.00000 0.00000 0.00000 0.00000 -3.13061 D3 -0.00497 -0.00000 0.00000 -0.00000 -0.00000 -0.00497 D4 3.13808 0.00000 0.00000 0.00000 0.00000 3.13808 D5 -2.89022 0.00000 0.00000 0.00001 0.00001 -2.89021 D6 -0.81325 -0.00000 0.00000 0.00001 0.00001 -0.81324 D7 1.30911 0.00000 0.00000 0.00001 0.00001 1.30911 D8 3.02682 -0.00000 0.00000 -0.00001 -0.00001 3.02681 D9 0.01442 -0.00000 0.00000 -0.00000 -0.00000 0.01442 D10 -1.01124 -0.00000 0.00000 -0.00001 -0.00001 -1.01125 D11 1.06463 -0.00000 0.00000 -0.00001 -0.00001 1.06462 D12 3.13167 -0.00000 0.00000 -0.00001 -0.00001 3.13165 D13 1.97132 -0.00000 0.00000 -0.00002 -0.00002 1.97130 D14 -2.23600 -0.00000 0.00000 -0.00002 -0.00002 -2.23602 D15 -0.16896 -0.00000 0.00000 -0.00002 -0.00002 -0.16898 D16 -0.02078 0.00000 0.00000 0.00000 0.00000 -0.02078 D17 3.12736 0.00000 0.00000 0.00000 0.00000 3.12736 D18 -3.01616 0.00000 0.00000 0.00001 0.00001 -3.01615 D19 0.13198 0.00000 0.00000 0.00001 0.00001 0.13199 D20 -0.00466 0.00000 0.00000 -0.00000 -0.00000 -0.00466 D21 3.13141 0.00000 0.00000 -0.00000 -0.00000 3.13141 D22 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D23 -3.13929 -0.00000 0.00000 -0.00000 -0.00000 -3.13930 D24 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00381 D25 3.13251 0.00000 0.00000 -0.00000 -0.00000 3.13251 D26 0.01703 -0.00000 0.00000 0.00000 0.00000 0.01703 D27 -3.13146 0.00000 0.00000 -0.00000 -0.00000 -3.13146 D28 -0.00810 0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D30 -0.92593 -0.00000 0.00000 -0.00001 -0.00001 -0.92595 D31 1.22907 -0.00000 0.00000 -0.00001 -0.00001 1.22905 D32 -3.00477 -0.00000 0.00000 -0.00001 -0.00001 -3.00479 D33 -2.98708 -0.00000 0.00000 -0.00001 -0.00001 -2.98709 D34 -0.83208 -0.00000 0.00000 -0.00002 -0.00002 -0.83209 D35 1.21727 -0.00000 0.00000 -0.00001 -0.00001 1.21725 D36 1.16893 -0.00000 0.00000 -0.00001 -0.00001 1.16891 D37 -2.95926 -0.00000 0.00000 -0.00001 -0.00001 -2.95927 D38 -0.90991 -0.00000 0.00000 -0.00001 -0.00001 -0.90992 D39 1.28790 -0.00000 0.00000 -0.00000 -0.00000 1.28789 D40 -0.79425 -0.00000 0.00000 -0.00000 -0.00000 -0.79426 D41 -2.89843 -0.00000 0.00000 -0.00000 -0.00000 -2.89843 D42 -2.94960 0.00000 0.00000 -0.00000 -0.00000 -2.94960 D43 1.25144 0.00000 0.00000 -0.00000 -0.00000 1.25143 D44 -0.85273 0.00000 0.00000 -0.00000 -0.00000 -0.85274 D45 -0.83355 -0.00000 0.00000 -0.00000 -0.00000 -0.83355 D46 -2.91570 -0.00000 0.00000 -0.00000 -0.00000 -2.91571 D47 1.26331 -0.00000 0.00000 -0.00000 -0.00000 1.26331 D48 -3.04024 -0.00000 0.00000 -0.00001 -0.00001 -3.04026 D49 0.10093 -0.00000 0.00000 -0.00001 -0.00001 0.10092 D50 1.18350 -0.00000 0.00000 -0.00001 -0.00001 1.18349 D51 -1.95851 -0.00000 0.00000 -0.00001 -0.00001 -1.95852 D52 -0.93802 -0.00000 0.00000 -0.00001 -0.00001 -0.93803 D53 2.20316 -0.00000 0.00000 -0.00001 -0.00001 2.20315 D54 1.12637 0.00000 0.00000 -0.00000 -0.00000 1.12637 D55 -0.97306 0.00000 0.00000 -0.00000 -0.00000 -0.97307 D56 -3.06703 0.00000 0.00000 -0.00000 -0.00000 -3.06703 D57 -1.04260 0.00000 0.00000 -0.00000 -0.00000 -1.04261 D58 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14114 D59 1.04718 0.00000 0.00000 -0.00000 -0.00000 1.04718 D60 -3.11349 -0.00000 0.00000 -0.00000 -0.00000 -3.11349 D61 1.07026 -0.00000 0.00000 -0.00000 -0.00000 1.07026 D62 -1.02370 -0.00000 0.00000 -0.00000 -0.00000 -1.02371 D63 1.84452 -0.00000 0.00000 -0.00004 -0.00004 1.84449 D64 -1.29116 -0.00000 0.00000 -0.00004 -0.00004 -1.29119 D65 -2.27500 -0.00000 0.00000 -0.00004 -0.00004 -2.27504 D66 0.87250 -0.00000 0.00000 -0.00004 -0.00004 0.87247 D67 -0.18666 -0.00000 0.00000 -0.00004 -0.00004 -0.18669 D68 2.96085 -0.00000 0.00000 -0.00004 -0.00004 2.96081 D69 0.00557 -0.00000 0.00000 0.00000 0.00000 0.00557 D70 3.13868 0.00000 0.00000 0.00000 0.00000 3.13868 D71 -3.13563 -0.00000 0.00000 0.00000 0.00000 -3.13562 D72 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D73 -3.14044 -0.00000 0.00000 0.00000 0.00000 -3.14044 D74 0.00761 -0.00000 0.00000 0.00000 0.00000 0.00761 D75 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00076 D76 -3.13437 -0.00000 0.00000 -0.00000 -0.00000 -3.13437 D77 3.13573 0.00000 0.00000 -0.00000 -0.00000 3.13573 D78 -0.00305 0.00000 0.00000 -0.00000 -0.00000 -0.00305 D79 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D80 -3.13628 -0.00000 0.00000 -0.00000 -0.00000 -3.13628 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D82 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D83 3.13587 0.00000 0.00000 -0.00000 -0.00000 3.13587 D84 -0.00559 0.00000 0.00000 -0.00000 -0.00000 -0.00559 D85 0.00358 0.00000 0.00000 0.00000 0.00000 0.00358 D86 -3.13963 -0.00000 0.00000 -0.00000 -0.00000 -3.13963 D87 -3.13977 0.00000 0.00000 0.00001 0.00001 -3.13976 D88 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D89 -3.07210 0.00000 0.00000 -0.00003 -0.00003 -3.07213 D90 0.06919 -0.00000 0.00000 -0.00003 -0.00003 0.06916 D91 0.07132 -0.00000 0.00000 -0.00004 -0.00004 0.07129 D92 -3.07058 -0.00000 0.00000 -0.00004 -0.00004 -3.07061 D93 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D94 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D95 -0.00254 0.00000 0.00000 -0.00000 -0.00000 -0.00254 D96 3.13806 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D98 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D99 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13968 -0.00000 0.00000 -0.00000 -0.00000 -3.13968 D102 0.00713 -0.00000 0.00000 -0.00000 -0.00000 0.00713 D103 0.00222 -0.00000 0.00000 -0.00000 -0.00000 0.00222 D104 -3.13416 0.00000 0.00000 -0.00000 -0.00000 -3.13416 D105 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D106 0.00050 0.00000 0.00000 0.00000 0.00000 0.00051 D107 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D108 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D109 -0.00167 -0.00000 0.00000 0.00000 0.00000 -0.00166 D110 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D111 3.13478 -0.00000 0.00000 0.00000 0.00000 3.13478 D112 -0.00398 -0.00000 0.00000 0.00000 0.00000 -0.00398 D113 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D114 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D115 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13903 -0.00000 0.00000 0.00000 0.00000 3.13903 D120 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000307 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-1.736908D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747132 -1.563725 2.599354 2 9 0 -3.557646 -0.956660 1.729418 3 9 0 -6.923120 -0.957292 -1.513431 4 8 0 -0.782904 0.324122 -1.209739 5 7 0 -2.191474 1.985874 0.816372 6 7 0 1.565474 -1.040954 0.233165 7 7 0 -1.983746 2.729489 -0.291317 8 7 0 -3.807552 3.454249 0.812082 9 7 0 8.668261 0.759078 -1.745528 10 6 0 -1.504162 -0.181139 -0.113038 11 6 0 -0.862865 -1.542480 0.272656 12 6 0 -1.381621 0.814057 1.060347 13 6 0 -2.968661 -0.393857 -0.487143 14 6 0 -0.774658 -2.470185 -0.935775 15 6 0 0.493714 -1.360403 0.886709 16 6 0 -3.929640 -0.773803 0.442619 17 6 0 -3.407230 -0.212281 -1.795934 18 6 0 2.658694 -0.932224 1.061394 19 6 0 -5.260509 -0.969884 0.133229 20 6 0 -4.733904 -0.398481 -2.159679 21 6 0 -3.287312 2.421167 1.450480 22 6 0 2.399406 -1.179272 2.382289 23 6 0 -5.637018 -0.774504 -1.183393 24 6 0 3.956231 -0.572927 0.480096 25 6 0 -2.977950 3.597061 -0.246040 26 6 0 5.120891 -0.526455 1.254035 27 6 0 4.038301 -0.268128 -0.882565 28 6 0 6.333167 -0.183548 0.688085 29 6 0 5.245860 0.075392 -1.460266 30 6 0 6.401995 0.119840 -0.675917 31 6 0 7.652186 0.472659 -1.265741 32 1 0 -1.515916 -1.984383 1.025793 33 1 0 -0.339432 1.116168 1.146293 34 1 0 -1.706010 0.376719 1.999363 35 1 0 -0.102072 -2.047148 -1.677553 36 1 0 -1.756495 -2.606792 -1.385843 37 1 0 -0.393697 -3.443776 -0.632945 38 1 0 -1.027713 1.260034 -1.300178 39 1 0 -2.679604 0.076347 -2.539461 40 1 0 -5.971669 -1.260321 0.890788 41 1 0 -5.066788 -0.256750 -3.176842 42 1 0 -3.654599 1.967320 2.355629 43 1 0 3.074142 -1.158165 3.220546 44 1 0 -3.100080 4.356507 -0.999964 45 1 0 5.085377 -0.764243 2.307563 46 1 0 3.139067 -0.304073 -1.478867 47 1 0 7.227474 -0.151298 1.293097 48 1 0 5.300274 0.309884 -2.513461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433557 0.000000 3 F 8.724421 4.673594 0.000000 4 O 4.518204 4.240076 6.279848 0.000000 5 N 4.941061 3.370250 6.039758 2.974998 0.000000 6 N 2.557699 5.337813 8.666823 3.075758 4.859679 7 N 5.851954 4.488678 6.283576 2.841005 1.350219 8 N 7.008534 4.512214 5.880176 4.799369 2.183541 9 N 9.328327 12.825436 15.687286 9.476327 11.225070 10 C 3.786415 2.865812 5.650541 1.406505 2.456042 11 C 2.829498 3.118844 6.345017 2.384973 3.809214 12 C 3.543160 2.884126 6.361620 2.398289 1.445178 13 C 4.970128 2.361524 4.124132 2.411467 2.822462 14 C 3.954067 4.139932 6.358153 2.807717 4.993380 15 C 1.743190 4.157726 7.805933 2.976991 4.291008 16 C 5.210344 1.351913 3.580603 3.719902 3.282792 17 C 6.197071 3.606222 3.605042 2.741977 3.624099 18 C 2.533414 6.252179 9.921769 4.310575 5.665639 19 C 6.521209 2.334039 2.340068 4.850460 4.315341 20 C 7.351730 4.101246 2.350015 4.127340 4.583228 21 C 5.785846 3.400088 5.780817 4.212650 1.338818 22 C 1.710243 5.996855 10.106206 5.028913 5.791927 23 C 7.462534 3.583495 1.340296 4.976956 4.846702 24 C 3.971304 7.626691 11.067166 5.110738 6.667445 25 C 6.971816 4.997485 6.157335 4.056978 2.084033 26 C 4.692076 8.702188 12.365382 6.453562 7.744290 27 C 4.963277 8.061944 11.001167 4.868452 6.839372 28 C 6.063136 9.975483 13.460107 7.382272 8.797292 29 C 6.277401 9.420241 12.212834 6.039092 8.009179 30 C 6.748279 10.302376 13.394787 7.207599 8.919458 31 C 8.171021 11.690777 14.647377 8.436584 10.174609 32 H 2.788267 2.391645 6.061388 3.296075 4.032762 33 H 3.236330 3.872151 7.397183 2.524855 2.072510 34 H 3.184842 2.297678 6.429428 3.339645 2.055364 35 H 4.387115 4.973692 6.909516 2.511037 5.181749 36 H 4.820574 3.958780 5.425047 3.093405 5.111902 37 H 3.909455 4.666592 7.042103 3.831609 5.900306 38 H 5.131281 4.526892 6.302208 0.971618 2.522096 39 H 6.390601 4.478995 4.486487 2.329597 3.891810 40 H 6.939275 2.573522 2.603335 5.817728 4.983291 41 H 8.299054 5.180616 2.589143 4.749586 5.407639 42 H 5.648267 2.991855 5.848607 4.864009 2.123768 43 H 2.442403 6.800344 11.063278 6.058169 6.587241 44 H 7.924978 5.990713 6.566258 4.655474 3.121625 45 H 4.420936 8.664474 12.603223 6.927675 7.920817 46 H 4.892848 7.454189 10.083427 3.981070 6.239122 47 H 6.759888 10.823946 14.448720 8.405735 9.670127 48 H 7.098055 9.902974 12.329523 6.221330 8.367976 6 7 8 9 10 6 N 0.000000 7 N 5.204641 0.000000 8 N 7.029325 2.251452 0.000000 9 N 7.589790 10.929890 13.017343 0.000000 10 C 3.206525 2.955256 4.401988 10.345396 0.000000 11 C 2.479903 4.452433 5.824900 10.010624 1.553471 12 C 3.579200 2.420419 3.594076 10.434370 1.543458 13 C 4.636374 3.280808 4.147246 11.761409 1.526421 14 C 2.980829 5.377158 6.881305 10.012620 2.539449 15 C 1.295314 4.924711 6.456573 8.845569 2.526196 16 C 5.505590 4.074091 4.245919 12.878075 2.557919 17 C 5.434311 3.597804 4.517239 12.114601 2.540626 18 C 1.375833 6.065494 7.817649 6.845013 4.390079 19 C 6.827085 4.960119 4.705835 14.160850 3.846155 20 C 6.769094 4.564903 4.953082 13.458435 3.829779 21 C 6.084215 2.197318 1.321158 12.486502 3.520825 22 C 2.309396 6.452798 7.903252 7.752072 4.739280 23 C 7.345307 5.140055 5.021078 14.398225 4.310249 24 C 2.448621 6.839909 8.752410 5.378742 5.506469 25 C 6.510264 1.320293 1.352131 12.080432 4.057652 26 C 3.734685 7.966502 9.785623 4.820146 6.773438 27 C 2.820812 6.752802 8.847899 4.820413 5.596305 28 C 4.865490 8.866569 10.774187 3.501953 7.878168 29 C 4.202282 7.789600 9.926958 3.501661 6.887933 30 C 5.056264 8.790839 10.842844 2.586243 7.931881 31 C 6.448705 9.944545 12.022180 1.159586 9.251750 32 H 3.318627 4.916730 5.905589 10.905240 2.132783 33 H 3.019213 2.715382 4.195971 9.467242 2.150701 34 H 3.978927 3.295434 3.911177 11.036118 2.194125 35 H 2.728366 5.317763 7.084789 9.208597 2.809903 36 H 4.013542 5.452112 6.765643 10.960565 2.750909 37 H 3.219014 6.383899 7.831044 10.050915 3.485432 38 H 3.790819 2.022646 4.123557 9.719116 1.926989 39 H 5.191966 3.546482 4.890330 11.396073 2.708412 40 H 7.568958 5.763635 5.188137 15.011851 4.704351 41 H 7.498669 5.171946 5.591843 13.846737 4.699460 42 H 6.387780 3.221642 2.148695 13.043474 3.915938 43 H 3.348770 7.282120 8.627442 7.722168 5.747019 44 H 7.240207 2.096561 2.144317 12.328472 4.891199 45 H 4.095047 8.302580 9.955718 5.620064 7.044241 46 H 2.439312 6.070913 8.223682 5.636788 4.841506 47 H 5.828652 9.780382 11.619085 3.483948 8.844183 48 H 4.828814 7.990579 10.193074 3.483508 7.232114 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524377 0.000000 14 C 1.526015 3.890906 3.053859 0.000000 15 C 1.500173 2.876684 3.848341 2.482303 0.000000 16 C 3.166207 3.065173 1.390071 3.838176 4.484125 17 C 3.538685 3.648946 1.392209 3.573296 4.871563 18 C 3.660041 4.401551 5.861309 4.259333 2.213818 19 C 4.436956 4.368955 2.443202 4.849384 5.816470 20 C 4.712741 4.803812 2.431764 4.633090 6.126480 21 C 4.793298 2.523224 3.432241 5.994410 5.377199 22 C 3.901908 4.474043 6.137317 4.769768 2.429245 23 C 5.049991 5.066192 2.783843 5.155501 6.497267 24 C 4.920036 5.545547 6.994409 5.290141 3.574140 25 C 5.581892 3.464105 3.998206 6.491664 6.157275 26 C 6.148231 6.642075 8.275877 6.582617 4.716054 27 C 5.194221 5.858463 7.019237 5.293058 4.109439 28 C 7.334995 7.787924 9.378134 7.641126 5.960172 29 C 6.552636 7.128998 8.285259 6.557567 5.491146 30 C 7.512742 8.005076 9.386625 7.634141 6.288140 31 C 8.884455 9.334716 10.684543 8.932016 7.696550 32 H 1.090399 2.801874 2.632340 2.152491 2.108865 33 H 2.847039 1.088493 3.444000 4.169694 2.625818 34 H 2.715830 1.085470 2.893232 4.193723 3.015689 35 H 2.153326 4.161711 3.516785 1.086999 2.720665 36 H 2.163783 4.222154 2.678449 1.088682 3.432408 37 H 2.157582 4.687470 3.994208 1.088447 2.727139 38 H 3.217929 2.428214 2.676502 3.756509 3.736832 39 H 3.718756 3.897126 2.125243 3.561664 4.885985 40 H 5.153793 5.039874 3.415774 5.639949 6.466159 41 H 5.587944 5.716717 3.414003 5.323914 6.974933 42 H 4.944821 2.859056 3.758593 6.230477 5.517243 43 H 4.933332 5.330098 7.130679 5.814607 3.485154 44 H 6.436050 4.443752 4.779772 7.212172 7.011274 45 H 6.334672 6.772639 8.533176 6.911547 4.843304 46 H 4.540589 5.304191 6.188370 4.506022 3.702658 47 H 8.272259 8.666176 10.353225 8.624339 6.853511 48 H 7.012701 7.594341 8.542629 6.864596 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619224 6.743744 0.000000 19 C 1.380356 2.780337 7.973499 0.000000 20 C 2.749483 1.388180 8.081503 2.420999 0.000000 21 C 3.411187 4.181941 6.837515 4.138584 4.803778 22 C 6.632010 7.218702 1.368586 7.986014 8.492539 23 C 2.357765 2.379759 8.595510 1.383266 1.382079 24 C 7.888519 7.715630 1.466494 9.231803 9.083903 25 C 4.525971 4.134917 7.348168 5.119659 4.765474 26 C 9.090197 9.062553 2.502832 10.451139 10.430091 27 C 8.093201 7.501553 2.474533 9.380414 8.865641 28 C 10.282697 10.052190 3.768504 11.633551 11.429611 29 C 9.409139 8.664375 3.750664 10.677809 10.015459 30 C 10.430360 9.878545 4.258801 11.741219 11.246264 31 C 11.773311 11.093284 5.685439 13.068119 12.448825 32 H 2.762546 3.831391 4.305309 3.980936 4.797682 33 H 4.117856 4.453411 3.632062 5.440121 5.703946 34 H 2.948166 4.200637 4.652286 4.234414 5.202567 35 H 4.557062 3.782171 4.045580 5.572154 4.940082 36 H 3.380190 2.937139 5.318557 4.155137 3.786875 37 H 4.559440 4.569079 4.300671 5.512987 5.517438 38 H 3.949053 2.841758 4.896184 4.994372 4.150333 39 H 3.343374 1.079620 6.517730 3.859915 2.142392 40 H 2.146494 3.859172 8.638283 1.078888 3.402966 41 H 3.828962 2.159402 8.837533 3.391557 1.079594 42 H 3.353954 4.695459 7.066829 4.018106 5.210558 43 H 7.544373 8.250330 2.210336 8.890072 9.512597 44 H 5.393449 4.647767 8.085997 5.858500 5.159868 45 H 9.205902 9.448160 2.733119 10.573900 10.793901 46 H 7.340258 6.554615 2.660499 8.578755 7.902917 47 H 11.206785 11.074420 4.640827 12.568417 12.452201 48 H 9.752133 8.752607 4.615231 10.962340 10.065370 21 22 23 24 25 21 C 0.000000 22 C 6.794865 0.000000 23 C 4.761378 8.801252 0.000000 24 C 7.897795 2.531738 9.738494 0.000000 25 C 2.087250 7.657508 5.201909 8.123974 0.000000 26 C 8.912067 3.017550 11.033367 1.399133 9.211126 27 C 8.144938 3.765028 9.693230 1.398743 8.035710 28 C 9.995969 4.397303 12.130004 2.417581 10.092695 29 C 9.316121 4.943856 10.919525 2.418359 9.028153 30 C 10.183337 5.202023 12.082848 2.792499 10.012954 31 C 11.438844 6.605203 13.347852 4.219156 11.126611 32 H 4.767291 4.221141 4.829885 5.677534 5.908267 33 H 3.238140 3.781264 6.088226 4.663645 3.880104 34 H 2.642263 4.407060 5.187299 5.938937 4.126775 35 H 6.316342 4.846950 5.700828 4.826863 6.494382 36 H 5.972311 5.788623 4.296129 6.344571 6.424866 37 H 6.863761 4.692658 5.909350 5.329401 7.510089 38 H 3.744347 5.590700 5.039710 5.600788 3.221230 39 H 4.667667 7.183074 3.362910 7.319399 4.212389 40 H 4.590466 8.503296 2.156440 9.960140 5.817980 41 H 5.634703 9.354093 2.137071 9.741049 5.273017 42 H 1.077113 6.822956 4.896148 8.239855 3.143660 43 H 7.510848 1.076284 9.768632 2.937797 8.441399 44 H 3.128142 8.504636 5.726865 8.733924 1.077067 45 H 8.999075 2.718873 11.276375 2.156666 9.516255 46 H 7.570096 4.027605 8.793650 2.139527 7.359118 47 H 10.826037 5.055028 13.115508 3.397024 10.980429 48 H 9.691077 5.882261 11.071104 3.398115 9.191067 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798886 6.118553 8.060097 7.492982 8.367610 33 H 5.703064 5.019670 6.813427 6.250828 7.054074 34 H 6.926602 6.458982 8.164663 7.770992 8.541830 35 H 6.179487 4.575982 7.105037 5.757844 6.928348 36 H 7.654750 6.269155 8.695742 7.498842 8.631309 37 H 6.517832 5.457990 7.591107 6.698776 7.673502 38 H 6.893539 5.307936 7.760134 6.386449 7.542567 39 H 8.694924 6.927786 9.576776 7.998603 9.270930 40 H 11.122742 10.214144 12.353523 11.538828 12.548585 41 H 11.112795 9.389701 12.037524 10.459812 11.744337 42 H 9.189214 8.640824 10.351928 9.867047 10.664827 43 H 2.907818 4.307817 4.240812 5.305471 5.281130 44 H 9.823859 8.506323 10.604139 9.391195 10.408833 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140774 3.386906 47 H 2.140084 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764338 0.000000 33 H 8.372453 3.318441 0.000000 34 H 9.911909 2.561011 1.772582 0.000000 35 H 8.163795 3.051389 4.247000 4.686946 0.000000 36 H 9.900542 2.502251 4.720192 4.512595 1.770709 37 H 8.970793 2.478027 4.895071 4.821555 1.768281 38 H 8.715607 4.021782 2.545516 3.482428 3.454950 39 H 10.417549 4.279231 4.488031 4.651778 3.449027 40 H 13.901916 4.516218 6.118421 4.701562 6.455048 41 H 12.882416 5.766763 6.551511 6.203968 5.486510 42 H 11.966274 4.685977 3.630053 2.540460 6.708424 43 H 6.613989 5.154436 4.596477 5.166914 5.905082 44 H 11.435303 6.842525 4.767326 5.174757 7.103097 45 H 4.570224 6.834379 5.857733 6.893454 6.666080 46 H 4.584427 5.546678 4.583504 6.003027 3.685482 47 H 2.667837 8.937479 7.673727 8.976901 8.132728 48 H 2.667356 8.015637 6.771276 8.334150 5.953124 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935837 4.793016 0.000000 39 H 3.063038 4.609928 2.380270 0.000000 40 H 4.976317 6.180858 5.966173 4.938723 0.000000 41 H 4.437163 6.202123 4.704958 2.493162 4.286208 42 H 6.206764 6.988921 4.556941 5.337444 4.234648 43 H 6.830256 5.665626 6.565809 8.234518 9.341568 44 H 7.102230 8.264601 3.738045 4.568000 6.585569 45 H 7.990460 6.771021 7.381285 9.192125 11.158477 46 H 5.410888 4.801431 4.454259 5.926763 9.462304 47 H 9.691124 8.522458 8.767272 10.624995 13.251761 48 H 7.718582 7.074433 6.512930 7.983337 11.879022 41 42 43 44 45 41 H 0.000000 42 H 6.127724 0.000000 43 H 10.392972 7.469450 0.000000 44 H 5.467073 4.156406 9.292219 0.000000 45 H 11.550009 9.157015 2.243608 10.206053 0.000000 46 H 8.379822 8.125053 4.776837 7.802392 4.282164 47 H 13.082063 11.137191 4.688178 11.499427 2.448147 48 H 10.403707 10.326901 6.323738 9.446258 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901111 0.0620178 0.0603136 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3301619756 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2903464922 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.chk" B after Tr= 0.000001 -0.000003 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1002. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1329 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1002. Iteration 1 A^-1*A deviation from orthogonality is 3.25D-15 for 1457 486. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000509 -0.000003270 -0.000002130 2 9 0.000000315 -0.000003284 -0.000000907 3 9 0.000000138 0.000000037 -0.000000493 4 8 -0.000000199 0.000001425 0.000000648 5 7 -0.000000365 -0.000001723 0.000002876 6 7 0.000000421 0.000000181 -0.000001389 7 7 -0.000000979 -0.000000356 0.000003773 8 7 -0.000000802 -0.000002118 0.000004933 9 7 -0.000000413 0.000004813 0.000000333 10 6 0.000000076 -0.000000349 -0.000000060 11 6 0.000000392 -0.000000520 -0.000001805 12 6 -0.000000172 -0.000001623 0.000001400 13 6 -0.000000033 -0.000000148 -0.000000205 14 6 0.000000607 0.000000899 -0.000003109 15 6 0.000000498 -0.000001132 -0.000001601 16 6 0.000000227 -0.000001768 -0.000000327 17 6 -0.000000133 0.000001388 0.000000163 18 6 0.000000141 -0.000000658 -0.000001440 19 6 0.000000396 -0.000001656 -0.000000567 20 6 -0.000000110 0.000001507 0.000000041 21 6 -0.000000609 -0.000002940 0.000003828 22 6 0.000000657 -0.000002543 -0.000001618 23 6 0.000000008 0.000000035 -0.000000678 24 6 0.000000299 0.000000507 -0.000000924 25 6 -0.000001140 -0.000000369 0.000005321 26 6 0.000000204 -0.000000263 -0.000001031 27 6 -0.000000038 0.000002349 -0.000000636 28 6 0.000000039 0.000000832 -0.000000606 29 6 -0.000000207 0.000003418 -0.000000199 30 6 -0.000000148 0.000002726 -0.000000350 31 6 -0.000000230 0.000003815 0.000000170 32 1 0.000000605 -0.000001791 -0.000002373 33 1 -0.000000266 -0.000001610 0.000001660 34 1 0.000000038 -0.000003240 0.000000793 35 1 0.000000426 0.000002236 -0.000002604 36 1 0.000000598 0.000001355 -0.000003167 37 1 0.000000887 0.000000750 -0.000004413 38 1 -0.000000506 0.000001399 0.000001909 39 1 -0.000000276 0.000002592 0.000000490 40 1 0.000000363 -0.000002884 -0.000001003 41 1 -0.000000235 0.000002774 0.000000260 42 1 -0.000000390 -0.000004201 0.000003078 43 1 0.000000623 -0.000003423 -0.000001707 44 1 -0.000001322 0.000000421 0.000006194 45 1 0.000000375 -0.000001640 -0.000001361 46 1 -0.000000097 0.000002857 -0.000000535 47 1 0.000000163 0.000000320 -0.000000716 48 1 -0.000000337 0.000004871 0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006194 RMS 0.000001819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000057 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 65 DE= -2.41D-11 DEPred=-1.74D-11 R= 1.39D+00 Trust test= 1.39D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00083 0.00247 0.00352 0.00385 0.00645 Eigenvalues --- 0.00793 0.00986 0.01251 0.01423 0.01607 Eigenvalues --- 0.01738 0.01873 0.01945 0.02119 0.02122 Eigenvalues --- 0.02180 0.02182 0.02194 0.02227 0.02232 Eigenvalues --- 0.02240 0.02244 0.02256 0.02272 0.02285 Eigenvalues --- 0.02298 0.02316 0.02320 0.02333 0.02474 Eigenvalues --- 0.02529 0.02544 0.03169 0.03498 0.03956 Eigenvalues --- 0.04937 0.05168 0.05227 0.05328 0.05578 Eigenvalues --- 0.05672 0.05745 0.06030 0.06506 0.06677 Eigenvalues --- 0.07684 0.08318 0.08594 0.09381 0.12671 Eigenvalues --- 0.14630 0.15472 0.15593 0.15985 0.15995 Eigenvalues --- 0.16001 0.16003 0.16005 0.16011 0.16015 Eigenvalues --- 0.16033 0.16052 0.16080 0.16533 0.17204 Eigenvalues --- 0.18091 0.19663 0.20621 0.21889 0.22185 Eigenvalues --- 0.22410 0.22851 0.23126 0.23915 0.23995 Eigenvalues --- 0.24246 0.24437 0.24711 0.24974 0.25095 Eigenvalues --- 0.25217 0.25859 0.26423 0.27137 0.27942 Eigenvalues --- 0.28570 0.29505 0.30023 0.30253 0.32084 Eigenvalues --- 0.32602 0.33193 0.33895 0.34720 0.34955 Eigenvalues --- 0.34989 0.35055 0.35302 0.35482 0.35893 Eigenvalues --- 0.35934 0.35955 0.35999 0.36028 0.36075 Eigenvalues --- 0.36153 0.36304 0.36449 0.36513 0.36883 Eigenvalues --- 0.37579 0.41727 0.42106 0.42407 0.43008 Eigenvalues --- 0.43556 0.44861 0.45443 0.46371 0.46763 Eigenvalues --- 0.47043 0.47471 0.47966 0.48166 0.48364 Eigenvalues --- 0.48581 0.49847 0.49879 0.51651 0.52538 Eigenvalues --- 0.53536 0.53853 0.56048 0.57349 0.61784 Eigenvalues --- 0.65511 0.67036 1.28815 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-7.72134783D-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= 8.25653894D-04 Quartic linear search produced a step of -0.23751. Iteration 1 RMS(Cart)= 0.00001322 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 -0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55475 -0.00000 -0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 -0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 -0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 0.00000 -0.00000 0.00000 0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 -0.00000 -0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 -0.00000 -0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 0.00000 0.00000 -0.00000 0.00000 2.19130 R16 2.93563 -0.00000 -0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 -0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 -0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 -0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 -0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 -0.00000 -0.00000 0.00000 0.00000 2.77127 R34 2.61399 0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 -0.00000 -0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 -0.00000 -0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 0.00000 -0.00000 0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 -0.00000 -0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 0.00000 -0.00000 0.00000 0.00000 2.64324 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 -0.00000 -0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 0.00000 0.00000 0.00000 0.00000 2.64378 R48 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 -0.00000 -0.00000 0.00000 0.00000 2.04158 R51 2.69599 0.00000 -0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 -0.00000 0.00000 -0.00000 0.00000 1.56033 A2 1.86440 -0.00000 -0.00000 -0.00000 -0.00000 1.86440 A3 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A4 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A5 2.26836 -0.00000 -0.00000 -0.00000 -0.00000 2.26836 A6 1.95327 -0.00000 -0.00000 -0.00000 -0.00000 1.95327 A7 1.79047 0.00000 0.00000 -0.00000 -0.00000 1.79047 A8 1.79172 0.00000 0.00000 0.00000 0.00000 1.79172 A9 1.87203 -0.00000 0.00000 -0.00000 -0.00000 1.87203 A10 1.89699 -0.00000 -0.00000 -0.00000 -0.00000 1.89699 A11 1.92939 0.00000 -0.00000 0.00000 0.00000 1.92939 A12 1.92145 0.00000 -0.00000 0.00000 -0.00000 1.92145 A13 1.91219 0.00000 -0.00000 0.00000 -0.00000 1.91219 A14 1.93088 0.00000 0.00000 0.00000 0.00000 1.93088 A15 1.93906 -0.00000 0.00000 -0.00000 -0.00000 1.93906 A16 1.94826 0.00000 0.00000 0.00000 0.00000 1.94827 A17 1.85396 0.00000 -0.00000 0.00000 0.00000 1.85396 A18 1.92373 0.00000 -0.00000 -0.00000 -0.00000 1.92373 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.88394 -0.00000 -0.00000 -0.00000 -0.00000 1.88394 A21 1.92835 -0.00000 0.00000 -0.00000 0.00000 1.92835 A22 1.90162 -0.00000 0.00000 -0.00000 0.00000 1.90162 A23 1.88101 0.00000 0.00000 0.00000 0.00000 1.88101 A24 1.89126 -0.00000 -0.00000 -0.00000 -0.00000 1.89126 A25 1.95427 0.00000 -0.00000 -0.00000 -0.00000 1.95427 A26 1.90673 0.00000 0.00000 0.00000 0.00000 1.90673 A27 2.13819 0.00000 0.00000 0.00000 0.00000 2.13819 A28 2.11118 -0.00000 -0.00000 -0.00000 -0.00000 2.11118 A29 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 A30 1.91725 -0.00000 -0.00000 -0.00000 -0.00000 1.91725 A31 1.93000 -0.00000 0.00000 -0.00000 -0.00000 1.93000 A32 1.92164 -0.00000 -0.00000 0.00000 -0.00000 1.92164 A33 1.90154 0.00000 -0.00000 0.00000 0.00000 1.90154 A34 1.89801 0.00000 0.00000 0.00000 0.00000 1.89801 A35 1.89487 0.00000 0.00000 0.00000 0.00000 1.89487 A36 1.98688 0.00000 0.00000 0.00000 0.00000 1.98688 A37 2.11701 -0.00000 -0.00000 -0.00000 -0.00000 2.11701 A38 2.17928 0.00000 0.00000 0.00000 0.00000 2.17928 A39 2.07532 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-9.216310D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747130 -1.563747 2.599345 2 9 0 -3.557643 -0.956647 1.729423 3 9 0 -6.923127 -0.957283 -1.513415 4 8 0 -0.782907 0.324114 -1.209749 5 7 0 -2.191463 1.985873 0.816365 6 7 0 1.565472 -1.040958 0.233161 7 7 0 -1.983743 2.729482 -0.291330 8 7 0 -3.807532 3.454257 0.812087 9 7 0 8.668256 0.759108 -1.745513 10 6 0 -1.504162 -0.181143 -0.113044 11 6 0 -0.862867 -1.542485 0.272650 12 6 0 -1.381613 0.814055 1.060338 13 6 0 -2.968663 -0.393858 -0.487143 14 6 0 -0.774662 -2.470190 -0.935782 15 6 0 0.493712 -1.360412 0.886703 16 6 0 -3.929641 -0.773795 0.442624 17 6 0 -3.407236 -0.212287 -1.795934 18 6 0 2.658692 -0.932234 1.061391 19 6 0 -5.260511 -0.969872 0.133239 20 6 0 -4.733911 -0.398485 -2.159673 21 6 0 -3.287292 2.421174 1.450483 22 6 0 2.399404 -1.179294 2.382284 23 6 0 -5.637024 -0.774499 -1.183382 24 6 0 3.956229 -0.572930 0.480097 25 6 0 -2.977942 3.597061 -0.246046 26 6 0 5.120885 -0.526447 1.254040 27 6 0 4.038302 -0.268134 -0.882565 28 6 0 6.333161 -0.183532 0.688094 29 6 0 5.245860 0.075394 -1.460261 30 6 0 6.401992 0.119852 -0.675908 31 6 0 7.652183 0.472681 -1.265728 32 1 0 -1.515919 -1.984387 1.025787 33 1 0 -0.339422 1.116162 1.146278 34 1 0 -1.705997 0.376719 1.999357 35 1 0 -0.102077 -2.047154 -1.677560 36 1 0 -1.756500 -2.606796 -1.385850 37 1 0 -0.393703 -3.443781 -0.632953 38 1 0 -1.027715 1.260026 -1.300189 39 1 0 -2.679611 0.076333 -2.539465 40 1 0 -5.971670 -1.260302 0.890802 41 1 0 -5.066798 -0.256758 -3.176837 42 1 0 -3.654572 1.967334 2.355638 43 1 0 3.074140 -1.158195 3.220540 44 1 0 -3.100076 4.356504 -0.999971 45 1 0 5.085367 -0.764230 2.307569 46 1 0 3.139071 -0.304087 -1.478870 47 1 0 7.227465 -0.151273 1.293110 48 1 0 5.300277 0.309884 -2.513457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433555 0.000000 3 F 8.724416 4.673594 0.000000 4 O 4.518212 4.240076 6.279848 0.000000 5 N 4.941068 3.370244 6.039759 2.974998 0.000000 6 N 2.557699 5.337811 8.666825 3.075760 4.859671 7 N 5.851965 4.488669 6.283569 2.841003 1.350219 8 N 7.008539 4.512209 5.880185 4.799373 2.183541 9 N 9.328327 12.825428 15.687291 9.476325 11.225047 10 C 3.786419 2.865812 5.650541 1.406505 2.456042 11 C 2.829497 3.118848 6.345017 2.384972 3.809213 12 C 3.543167 2.884124 6.361621 2.398288 1.445177 13 C 4.970128 2.361524 4.124132 2.411467 2.822463 14 C 3.954063 4.139941 6.358157 2.807714 4.993380 15 C 1.743190 4.157726 7.805933 2.976995 4.291007 16 C 5.210341 1.351913 3.580603 3.719903 3.282790 17 C 6.197070 3.606222 3.605042 2.741978 3.624103 18 C 2.533414 6.252175 9.921770 4.310579 5.665632 19 C 6.521206 2.334039 2.340068 4.850460 4.315339 20 C 7.351728 4.101246 2.350015 4.127340 4.583231 21 C 5.785849 3.400085 5.780827 4.212653 1.338818 22 C 1.710243 5.996850 10.106204 5.028921 5.791929 23 C 7.462531 3.583495 1.340296 4.976956 4.846703 24 C 3.971303 7.626685 11.067168 5.110741 6.667433 25 C 6.971825 4.997478 6.157334 4.056980 2.084033 26 C 4.692075 8.702178 12.365381 6.453563 7.744271 27 C 4.963277 8.061942 11.001173 4.868456 6.839363 28 C 6.063136 9.975474 13.460108 7.382271 8.797271 29 C 6.277401 9.420237 12.212842 6.039094 8.009166 30 C 6.748278 10.302369 13.394792 7.207599 8.919439 31 C 8.171021 11.690770 14.647382 8.436583 10.174587 32 H 2.788264 2.391650 6.061385 3.296075 4.032764 33 H 3.236342 3.872150 7.397183 2.524854 2.072510 34 H 3.184844 2.297677 6.429430 3.339645 2.055364 35 H 4.387112 4.973699 6.909522 2.511033 5.181747 36 H 4.820570 3.958792 5.425053 3.093401 5.111903 37 H 3.909447 4.666603 7.042107 3.831607 5.900306 38 H 5.131291 4.526890 6.302207 0.971618 2.522096 39 H 6.390601 4.478995 4.486488 2.329597 3.891815 40 H 6.939271 2.573522 2.603335 5.817728 4.983288 41 H 8.299052 5.180616 2.589144 4.749586 5.407643 42 H 5.648266 2.991856 5.848624 4.864013 2.123768 43 H 2.442403 6.800339 11.063275 6.058178 6.587245 44 H 7.924988 5.990704 6.566253 4.655475 3.121625 45 H 4.420935 8.664463 12.603219 6.927674 7.920797 46 H 4.892849 7.454191 10.083436 3.981076 6.239119 47 H 6.759887 10.823934 14.448719 8.405734 9.670103 48 H 7.098055 9.902973 12.329534 6.221333 8.367964 6 7 8 9 10 6 N 0.000000 7 N 5.204637 0.000000 8 N 7.029317 2.251452 0.000000 9 N 7.589790 10.929872 13.017313 0.000000 10 C 3.206523 2.955254 4.401990 10.345390 0.000000 11 C 2.479904 4.452431 5.824902 10.010625 1.553471 12 C 3.579191 2.420419 3.594076 10.434351 1.543458 13 C 4.636374 3.280802 4.147251 11.761408 1.526422 14 C 2.980832 5.377154 6.881309 10.012629 2.539449 15 C 1.295314 4.924712 6.456572 8.845569 2.526197 16 C 5.505590 4.074083 4.245920 12.878072 2.557920 17 C 5.434312 3.597801 4.517251 12.114605 2.540626 18 C 1.375833 6.065494 7.817641 6.845013 4.390078 19 C 6.827085 4.960110 4.705837 14.160849 3.846155 20 C 6.769096 4.564899 4.953095 13.458441 3.829779 21 C 6.084205 2.197318 1.321159 12.486472 3.520828 22 C 2.309396 6.452808 7.903251 7.752071 4.739282 23 C 7.345308 5.140048 5.021087 14.398228 4.310249 24 C 2.448621 6.839904 8.752396 5.378741 5.506467 25 C 6.510259 1.320293 1.352130 12.080410 4.057652 26 C 3.734685 7.966491 9.785600 4.820146 6.773433 27 C 2.820813 6.752799 8.847890 4.820413 5.596305 28 C 4.865490 8.866556 10.774161 3.501954 7.878163 29 C 4.202282 7.789592 9.926943 3.501660 6.887932 30 C 5.056264 8.790826 10.842821 2.586243 7.931878 31 C 6.448706 9.944530 12.022154 1.159586 9.251746 32 H 3.318628 4.916729 5.905592 10.905241 2.132783 33 H 3.019201 2.715385 4.195970 9.467217 2.150701 34 H 3.978916 3.295434 3.911177 11.036095 2.194125 35 H 2.728370 5.317758 7.084791 9.208608 2.809902 36 H 4.013545 5.452107 6.765650 10.960575 2.750909 37 H 3.219018 6.383895 7.831048 10.050928 3.485432 38 H 3.790819 2.022644 4.123560 9.719109 1.926988 39 H 5.191967 3.546483 4.890345 11.396079 2.708411 40 H 7.568958 5.763625 5.188136 15.011849 4.704352 41 H 7.498671 5.171944 5.591859 13.846746 4.699460 42 H 6.387769 3.221642 2.148695 13.043440 3.915943 43 H 3.348770 7.282132 8.627444 7.722167 5.747022 44 H 7.240203 2.096561 2.144317 12.328452 4.891198 45 H 4.095047 8.302568 9.955690 5.620064 7.044235 46 H 2.439311 6.070915 8.223681 5.636787 4.841508 47 H 5.828653 9.780366 11.619053 3.483949 8.844177 48 H 4.828814 7.990572 10.193062 3.483507 7.232114 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890906 3.053862 0.000000 15 C 1.500173 2.876682 3.848341 2.482303 0.000000 16 C 3.166209 3.065173 1.390071 3.838183 4.484125 17 C 3.538683 3.648947 1.392209 3.573294 4.871563 18 C 3.660041 4.401544 5.861308 4.259334 2.213818 19 C 4.436958 4.368955 2.443201 4.849392 5.816470 20 C 4.712739 4.803814 2.431764 4.633090 6.126480 21 C 4.793300 2.523224 3.432248 5.994415 5.377196 22 C 3.901907 4.474044 6.137318 4.769767 2.429245 23 C 5.049991 5.066193 2.783843 5.155505 6.497267 24 C 4.920036 5.545535 6.994409 5.290146 3.574140 25 C 5.581892 3.464105 3.998205 6.491664 6.157275 26 C 6.148231 6.642058 8.275874 6.582624 4.716053 27 C 5.194222 5.858453 7.019240 5.293062 4.109440 28 C 7.334996 7.787905 9.378131 7.641134 5.960172 29 C 6.552638 7.128986 8.285261 6.557574 5.491147 30 C 7.512743 8.005059 9.386624 7.634149 6.288140 31 C 8.884457 9.334697 10.684543 8.932025 7.696550 32 H 1.090399 2.801876 2.632338 2.152491 2.108864 33 H 2.847038 1.088493 3.444000 4.169692 2.625817 34 H 2.715830 1.085470 2.893233 4.193723 3.015684 35 H 2.153325 4.161708 3.516788 1.086999 2.720666 36 H 2.163783 4.222155 2.678452 1.088682 3.432408 37 H 2.157582 4.687470 3.994210 1.088447 2.727139 38 H 3.217929 2.428214 2.676501 3.756507 3.736835 39 H 3.718752 3.897129 2.125242 3.561658 4.885984 40 H 5.153796 5.039874 3.415774 5.639958 6.466159 41 H 5.587941 5.716719 3.414003 5.323912 6.974932 42 H 4.944824 2.859055 3.758604 6.230484 5.517239 43 H 4.933332 5.330101 7.130681 5.814605 3.485154 44 H 6.436050 4.443752 4.779770 7.212171 7.011275 45 H 6.334672 6.772621 8.533171 6.911554 4.843304 46 H 4.540590 5.304186 6.188376 4.506024 3.702659 47 H 8.272260 8.666156 10.353221 8.624348 6.853511 48 H 7.012703 7.594330 8.542633 6.864602 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619222 6.743746 0.000000 19 C 1.380356 2.780337 7.973498 0.000000 20 C 2.749484 1.388180 8.081505 2.420999 0.000000 21 C 3.411190 4.181953 6.837504 4.138589 4.803791 22 C 6.632007 7.218703 1.368586 7.986011 8.492540 23 C 2.357765 2.379759 8.595510 1.383266 1.382079 24 C 7.888516 7.715633 1.466494 9.231802 9.083906 25 C 4.525967 4.134922 7.348166 5.119654 4.765478 26 C 9.090192 9.062554 2.502832 10.451134 10.430092 27 C 8.093202 7.501559 2.474533 9.380417 8.865648 28 C 10.282692 10.052191 3.768504 11.633547 11.429613 29 C 9.409140 8.664382 3.750664 10.677812 10.015467 30 C 10.430358 9.878549 4.258801 11.741218 11.246269 31 C 11.773309 11.093288 5.685439 13.068119 12.448831 32 H 2.762547 3.831387 4.305308 3.980936 4.797678 33 H 4.117856 4.453412 3.632054 5.440120 5.703947 34 H 2.948167 4.200640 4.652274 4.234415 5.202570 35 H 4.557068 3.782172 4.045583 5.572161 4.940084 36 H 3.380200 2.937136 5.318559 4.155147 3.786874 37 H 4.559447 4.569077 4.300673 5.512994 5.517438 38 H 3.949051 2.841758 4.896188 4.994370 4.150333 39 H 3.343374 1.079620 6.517733 3.859914 2.142392 40 H 2.146494 3.859172 8.638280 1.078888 3.402966 41 H 3.828962 2.159402 8.837536 3.391557 1.079593 42 H 3.353963 4.695473 7.066815 4.018119 5.210576 43 H 7.544371 8.250333 2.210335 8.890068 9.512598 44 H 5.393442 4.647769 8.085998 5.858492 5.159869 45 H 9.205894 9.448158 2.733119 10.573893 10.793899 46 H 7.340262 6.554623 2.660499 8.578761 7.902926 47 H 11.206778 11.074420 4.640827 12.568411 12.452202 48 H 9.752136 8.752616 4.615231 10.962346 10.065380 21 22 23 24 25 21 C 0.000000 22 C 6.794861 0.000000 23 C 4.761387 8.801251 0.000000 24 C 7.897778 2.531738 9.738495 0.000000 25 C 2.087250 7.657515 5.201908 8.123966 0.000000 26 C 8.912042 3.017549 11.033366 1.399133 9.211111 27 C 8.144926 3.765028 9.693236 1.398743 8.035705 28 C 9.995941 4.397301 12.130003 2.417581 10.092677 29 C 9.316105 4.943856 10.919531 2.418359 9.028144 30 C 10.183312 5.202022 12.082852 2.792499 10.012938 31 C 11.438817 6.605202 13.347855 4.219156 11.126592 32 H 4.767295 4.221140 4.829882 5.677534 5.908268 33 H 3.238138 3.781269 6.088227 4.663630 3.880105 34 H 2.642263 4.407055 5.187302 5.938922 4.126775 35 H 6.316344 4.846950 5.700833 4.826869 6.494381 36 H 5.972319 5.788621 4.296134 6.344576 6.424867 37 H 6.863765 4.692654 5.909354 5.329406 7.510090 38 H 3.744349 5.590710 5.039709 5.600789 3.221232 39 H 4.667680 7.183078 3.362910 7.319403 4.212398 40 H 4.590468 8.503292 2.156440 9.960138 5.817973 41 H 5.634718 9.354094 2.137071 9.741054 5.273023 42 H 1.077113 6.822947 4.896164 8.239835 3.143660 43 H 7.510846 1.076284 9.768630 2.937796 8.441408 44 H 3.128142 8.504645 5.726860 8.733919 1.077067 45 H 8.999046 2.718871 11.276370 2.156666 9.516237 46 H 7.570092 4.027606 8.793659 2.139527 7.359120 47 H 10.826004 5.055027 13.115506 3.397024 10.980407 48 H 9.691063 5.882261 11.071112 3.398115 9.191060 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798887 6.118554 8.060098 7.492983 8.367611 33 H 5.703045 5.019656 6.813405 6.250810 7.054053 34 H 6.926581 6.458969 8.164640 7.770977 8.541810 35 H 6.179495 4.575987 7.105046 5.757852 6.928357 36 H 7.654756 6.269160 8.695750 7.498849 8.631317 37 H 6.517841 5.457994 7.591118 6.698784 7.673513 38 H 6.893537 5.307938 7.760130 6.386448 7.542564 39 H 8.694927 6.927794 9.576780 7.998611 9.270936 40 H 11.122736 10.214145 12.353517 11.538829 12.548583 41 H 11.112798 9.389710 12.037529 10.459822 11.744345 42 H 9.189184 8.640809 10.351895 9.867027 10.664799 43 H 2.907815 4.307817 4.240809 5.305470 5.281128 44 H 9.823847 8.506321 10.604123 9.391188 10.408820 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140774 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141610 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372430 3.318444 0.000000 34 H 9.911888 2.561014 1.772582 0.000000 35 H 8.163805 3.051389 4.246995 4.686943 0.000000 36 H 9.900551 2.502251 4.720191 4.512597 1.770709 37 H 8.970805 2.478027 4.895068 4.821555 1.768281 38 H 8.715602 4.021782 2.545515 3.482428 3.454946 39 H 10.417555 4.279225 4.488032 4.651780 3.449023 40 H 13.901914 4.516219 6.118421 4.701563 6.455056 41 H 12.882425 5.766757 6.551513 6.203971 5.486511 42 H 11.966243 4.685983 3.630050 2.540459 6.708429 43 H 6.613987 5.154434 4.596484 5.166911 5.905082 44 H 11.435286 6.842525 4.767327 5.174757 7.103095 45 H 4.570224 6.834379 5.857714 6.893431 6.666088 46 H 4.584428 5.546679 4.583494 6.003020 3.685485 47 H 2.667837 8.937479 7.673703 8.976876 8.132738 48 H 2.667356 8.015638 6.771259 8.334137 5.953132 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935833 4.793014 0.000000 39 H 3.063029 4.609921 2.380271 0.000000 40 H 4.976329 6.180869 5.966171 4.938723 0.000000 41 H 4.437160 6.202120 4.704958 2.493162 4.286208 42 H 6.206776 6.988928 4.556943 5.337458 4.234657 43 H 6.830253 5.665620 6.565821 8.234523 9.341563 44 H 7.102228 8.264600 3.738045 4.568007 6.585559 45 H 7.990466 6.771032 7.381281 9.192126 11.158468 46 H 5.410891 4.801432 4.454265 5.926773 9.462309 47 H 9.691132 8.522472 8.767266 10.624998 13.251753 48 H 7.718589 7.074440 6.512931 7.983347 11.879026 41 42 43 44 45 41 H 0.000000 42 H 6.127744 0.000000 43 H 10.392974 7.469441 0.000000 44 H 5.467076 4.156406 9.292231 0.000000 45 H 11.550009 9.156981 2.243604 10.206038 0.000000 46 H 8.379834 8.125046 4.776837 7.802397 4.282164 47 H 13.082066 11.137153 4.688175 11.499407 2.448147 48 H 10.403720 10.326884 6.323738 9.446253 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901109 0.0620179 0.0603136 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3302416401 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2904261641 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2923. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2020 92. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2923. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3315 2912. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000715 -0.000003347 -0.000002021 2 9 0.000000435 -0.000003335 -0.000000813 3 9 0.000000126 0.000000053 -0.000000529 4 8 -0.000000212 0.000001355 0.000000617 5 7 -0.000000688 -0.000001820 0.000002962 6 7 0.000000285 0.000000186 -0.000001452 7 7 -0.000000769 -0.000000158 0.000004010 8 7 -0.000000954 -0.000002214 0.000005060 9 7 -0.000000366 0.000004755 0.000000370 10 6 0.000000045 -0.000000299 0.000000012 11 6 0.000000411 -0.000000627 -0.000001884 12 6 -0.000000120 -0.000001815 0.000001351 13 6 0.000000060 -0.000000172 -0.000000071 14 6 0.000000610 0.000001006 -0.000003066 15 6 0.000000378 -0.000001083 -0.000001699 16 6 0.000000177 -0.000001657 -0.000000625 17 6 -0.000000095 0.000001370 0.000000150 18 6 0.000000344 -0.000000758 -0.000001339 19 6 0.000000266 -0.000001679 -0.000000729 20 6 -0.000000116 0.000001536 0.000000018 21 6 -0.000000471 -0.000002786 0.000003715 22 6 0.000000468 -0.000002374 -0.000001592 23 6 0.000000076 -0.000000060 -0.000000308 24 6 0.000000164 0.000000522 -0.000001015 25 6 -0.000001119 -0.000000479 0.000005139 26 6 0.000000266 -0.000000288 -0.000001001 27 6 -0.000000038 0.000002379 -0.000000542 28 6 0.000000139 0.000000916 -0.000000740 29 6 -0.000000148 0.000003421 -0.000000250 30 6 -0.000000093 0.000002690 -0.000000236 31 6 -0.000000372 0.000003860 0.000000112 32 1 0.000000584 -0.000001755 -0.000002384 33 1 -0.000000243 -0.000001626 0.000001679 34 1 0.000000037 -0.000003139 0.000000759 35 1 0.000000397 0.000002181 -0.000002571 36 1 0.000000594 0.000001345 -0.000003188 37 1 0.000000890 0.000000718 -0.000004418 38 1 -0.000000527 0.000001456 0.000001854 39 1 -0.000000270 0.000002634 0.000000462 40 1 0.000000416 -0.000002881 -0.000001039 41 1 -0.000000231 0.000002793 0.000000220 42 1 -0.000000364 -0.000004194 0.000003039 43 1 0.000000576 -0.000003426 -0.000001693 44 1 -0.000001346 0.000000458 0.000006194 45 1 0.000000392 -0.000001649 -0.000001331 46 1 -0.000000081 0.000002837 -0.000000557 47 1 0.000000112 0.000000310 -0.000000714 48 1 -0.000000339 0.000004838 0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006194 RMS 0.000001817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000071 RMS 0.000000024 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= -2.96D-11 DEPred=-9.22D-12 R= 3.21D+00 Trust test= 3.21D+00 RLast= 4.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00086 0.00247 0.00289 0.00392 0.00643 Eigenvalues --- 0.00796 0.00991 0.01287 0.01423 0.01606 Eigenvalues --- 0.01740 0.01872 0.01942 0.02118 0.02122 Eigenvalues --- 0.02180 0.02184 0.02195 0.02227 0.02232 Eigenvalues --- 0.02240 0.02243 0.02256 0.02272 0.02285 Eigenvalues --- 0.02298 0.02316 0.02320 0.02333 0.02481 Eigenvalues --- 0.02526 0.02544 0.03157 0.03487 0.03982 Eigenvalues --- 0.04938 0.05166 0.05229 0.05321 0.05579 Eigenvalues --- 0.05673 0.05746 0.06031 0.06521 0.06671 Eigenvalues --- 0.07652 0.08288 0.08583 0.09383 0.12666 Eigenvalues --- 0.14749 0.15466 0.15594 0.15985 0.15996 Eigenvalues --- 0.16001 0.16003 0.16005 0.16011 0.16015 Eigenvalues --- 0.16030 0.16053 0.16082 0.16522 0.17221 Eigenvalues --- 0.18156 0.19584 0.20769 0.21884 0.22215 Eigenvalues --- 0.22526 0.22850 0.23161 0.23951 0.24005 Eigenvalues --- 0.24296 0.24431 0.24708 0.24971 0.25103 Eigenvalues --- 0.25223 0.25856 0.26462 0.27259 0.28057 Eigenvalues --- 0.28620 0.29522 0.30043 0.30322 0.32190 Eigenvalues --- 0.32645 0.33167 0.33891 0.34725 0.34955 Eigenvalues --- 0.34990 0.35059 0.35300 0.35496 0.35905 Eigenvalues --- 0.35934 0.35956 0.36000 0.36032 0.36072 Eigenvalues --- 0.36153 0.36311 0.36448 0.36514 0.36875 Eigenvalues --- 0.37570 0.41743 0.42088 0.42412 0.43005 Eigenvalues --- 0.43568 0.44970 0.45476 0.46402 0.46797 Eigenvalues --- 0.47014 0.47463 0.47941 0.48168 0.48366 Eigenvalues --- 0.48586 0.49759 0.49877 0.51687 0.52589 Eigenvalues --- 0.53552 0.53858 0.56071 0.57373 0.62027 Eigenvalues --- 0.65518 0.67108 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.11983056D-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= 8.60391269D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004300 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 -0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 -0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 -0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 -0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 -0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 -0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 -0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 -0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 -0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 0.00000 0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 -0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 -0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 -0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 0.00000 0.00000 0.00000 0.00000 1.56033 A2 1.86440 0.00000 0.00000 0.00000 0.00000 1.86440 A3 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A4 1.91285 -0.00000 0.00000 0.00000 0.00000 1.91285 A5 2.26836 -0.00000 0.00000 0.00000 0.00000 2.26836 A6 1.95327 -0.00000 0.00000 -0.00000 -0.00000 1.95327 A7 1.79047 0.00000 0.00000 0.00000 0.00000 1.79047 A8 1.79172 0.00000 0.00000 0.00000 0.00000 1.79172 A9 1.87203 0.00000 0.00000 0.00000 0.00000 1.87203 A10 1.89699 0.00000 0.00000 0.00000 0.00000 1.89699 A11 1.92939 -0.00000 0.00000 -0.00000 -0.00000 1.92939 A12 1.92145 -0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91219 -0.00000 0.00000 -0.00000 -0.00000 1.91219 A14 1.93088 -0.00000 0.00000 0.00000 0.00000 1.93088 A15 1.93906 0.00000 0.00000 0.00000 0.00000 1.93906 A16 1.94827 -0.00000 0.00000 -0.00000 -0.00000 1.94826 A17 1.85396 -0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92373 -0.00000 0.00000 -0.00000 -0.00000 1.92373 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.88394 0.00000 0.00000 0.00000 0.00000 1.88394 A21 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A22 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A23 1.88101 -0.00000 0.00000 -0.00000 -0.00000 1.88101 A24 1.89126 0.00000 0.00000 -0.00000 -0.00000 1.89125 A25 1.95427 -0.00000 0.00000 0.00000 0.00000 1.95427 A26 1.90673 0.00000 0.00000 -0.00000 -0.00000 1.90673 A27 2.13819 -0.00000 0.00000 -0.00000 -0.00000 2.13819 A28 2.11118 0.00000 0.00000 0.00000 0.00000 2.11118 A29 2.03382 0.00000 0.00000 -0.00000 -0.00000 2.03382 A30 1.91725 0.00000 0.00000 -0.00000 -0.00000 1.91725 A31 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 A32 1.92164 -0.00000 0.00000 -0.00000 -0.00000 1.92164 A33 1.90154 -0.00000 0.00000 0.00000 0.00000 1.90154 A34 1.89801 -0.00000 0.00000 -0.00000 -0.00000 1.89801 A35 1.89487 -0.00000 0.00000 -0.00000 -0.00000 1.89487 A36 1.98688 -0.00000 0.00000 -0.00000 -0.00000 1.98688 A37 2.11701 0.00000 0.00000 0.00000 0.00000 2.11701 A38 2.17928 -0.00000 0.00000 -0.00000 -0.00000 2.17928 A39 2.07532 -0.00000 0.00000 -0.00000 -0.00000 2.07532 A40 2.04814 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2.10740 A59 2.25156 0.00000 0.00000 -0.00000 -0.00000 2.25156 A60 2.06724 0.00000 0.00000 0.00000 0.00000 2.06724 A61 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A62 2.13285 0.00000 0.00000 0.00000 0.00000 2.13285 A63 2.12396 0.00000 0.00000 0.00000 0.00000 2.12396 A64 2.08457 -0.00000 0.00000 -0.00000 -0.00000 2.08456 A65 2.07465 -0.00000 0.00000 0.00000 0.00000 2.07466 A66 2.00363 -0.00000 0.00000 -0.00000 -0.00000 2.00363 A67 2.12317 0.00000 0.00000 0.00000 0.00000 2.12317 A68 2.15637 0.00000 0.00000 0.00000 0.00000 2.15637 A69 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10857 A70 2.09974 0.00000 0.00000 -0.00000 -0.00000 2.09974 A71 2.07486 0.00000 0.00000 0.00000 0.00000 2.07486 A72 2.10908 0.00000 0.00000 -0.00000 -0.00000 2.10908 A73 2.07370 -0.00000 0.00000 -0.00000 -0.00000 2.07370 A74 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A75 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A76 2.09970 -0.00000 0.00000 0.00000 0.00000 2.09970 A77 2.09308 0.00000 0.00000 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D48 -3.04025 -0.00000 0.00000 0.00000 0.00000 -3.04025 D49 0.10093 -0.00000 0.00000 0.00000 0.00000 0.10093 D50 1.18349 -0.00000 0.00000 0.00000 0.00000 1.18350 D51 -1.95851 -0.00000 0.00000 0.00000 0.00000 -1.95851 D52 -0.93803 0.00000 0.00000 0.00000 0.00000 -0.93802 D53 2.20315 0.00000 0.00000 0.00000 0.00000 2.20316 D54 1.12637 0.00000 0.00000 0.00000 0.00000 1.12637 D55 -0.97307 0.00000 0.00000 0.00000 0.00000 -0.97307 D56 -3.06704 0.00000 0.00000 0.00000 0.00000 -3.06703 D57 -1.04261 0.00000 0.00000 0.00000 0.00000 -1.04261 D58 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D59 1.04717 0.00000 0.00000 0.00000 0.00000 1.04718 D60 -3.11349 -0.00000 0.00000 0.00000 0.00000 -3.11349 D61 1.07026 -0.00000 0.00000 0.00000 0.00000 1.07026 D62 -1.02371 -0.00000 0.00000 0.00000 0.00000 -1.02371 D63 1.84450 0.00000 0.00000 0.00002 0.00002 1.84451 D64 -1.29119 0.00000 0.00000 0.00002 0.00002 -1.29117 D65 -2.27503 0.00000 0.00000 0.00002 0.00002 -2.27502 D66 0.87247 0.00000 0.00000 0.00002 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0.00358 0.00000 0.00000 0.00000 0.00000 0.00358 D86 -3.13963 0.00000 0.00000 0.00001 0.00001 -3.13963 D87 -3.13977 0.00000 0.00000 -0.00000 -0.00000 -3.13977 D88 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D89 -3.07214 0.00000 0.00000 0.00006 0.00006 -3.07208 D90 0.06915 0.00000 0.00000 0.00006 0.00006 0.06920 D91 0.07127 0.00000 0.00000 0.00006 0.00006 0.07134 D92 -3.07063 0.00000 0.00000 0.00006 0.00006 -3.07056 D93 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D94 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D95 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D96 3.13805 0.00000 0.00000 0.00000 0.00000 3.13806 D97 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D98 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D99 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D100 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13968 -0.00000 0.00000 0.00000 0.00000 -3.13968 D102 0.00713 -0.00000 0.00000 0.00001 0.00001 0.00713 D103 0.00221 0.00000 0.00000 0.00000 0.00000 0.00222 D104 -3.13416 0.00000 0.00000 0.00001 0.00001 -3.13415 D105 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D106 0.00051 0.00000 0.00000 -0.00000 -0.00000 0.00050 D107 -0.00138 0.00000 0.00000 -0.00000 -0.00000 -0.00138 D108 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D109 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 D110 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D111 3.13479 -0.00000 0.00000 -0.00001 -0.00001 3.13478 D112 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D113 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D114 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D115 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D118 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D120 -0.00116 0.00000 0.00000 -0.00000 -0.00000 -0.00116 D121 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000292 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.016113D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747130 -1.563764 2.599354 2 9 0 -3.557641 -0.956623 1.729431 3 9 0 -6.923128 -0.957281 -1.513404 4 8 0 -0.782902 0.324091 -1.209758 5 7 0 -2.191448 1.985876 0.816344 6 7 0 1.565467 -1.040962 0.233170 7 7 0 -1.983727 2.729474 -0.291358 8 7 0 -3.807511 3.454268 0.812055 9 7 0 8.668235 0.759151 -1.745511 10 6 0 -1.504158 -0.181152 -0.113047 11 6 0 -0.862871 -1.542494 0.272660 12 6 0 -1.381602 0.814057 1.060326 13 6 0 -2.968661 -0.393863 -0.487142 14 6 0 -0.774669 -2.470210 -0.935763 15 6 0 0.493709 -1.360421 0.886713 16 6 0 -3.929640 -0.773783 0.442631 17 6 0 -3.407233 -0.212307 -1.795935 18 6 0 2.658689 -0.932240 1.061398 19 6 0 -5.260511 -0.969858 0.133249 20 6 0 -4.733910 -0.398502 -2.159671 21 6 0 -3.287273 2.421189 1.450460 22 6 0 2.399404 -1.179306 2.382291 23 6 0 -5.637024 -0.774499 -1.183375 24 6 0 3.956222 -0.572928 0.480103 25 6 0 -2.977922 3.597058 -0.246080 26 6 0 5.120893 -0.526516 1.254029 27 6 0 4.038276 -0.268053 -0.882542 28 6 0 6.333165 -0.183589 0.688081 29 6 0 5.245831 0.075487 -1.460239 30 6 0 6.401978 0.119876 -0.675904 31 6 0 7.652164 0.472716 -1.265725 32 1 0 -1.515926 -1.984385 1.025800 33 1 0 -0.339410 1.116160 1.146261 34 1 0 -1.705987 0.376731 1.999350 35 1 0 -0.102079 -2.047184 -1.677543 36 1 0 -1.756506 -2.606814 -1.385832 37 1 0 -0.393715 -3.443801 -0.632924 38 1 0 -1.027707 1.260003 -1.300208 39 1 0 -2.679607 0.076301 -2.539470 40 1 0 -5.971671 -1.260275 0.890816 41 1 0 -5.066797 -0.256786 -3.176836 42 1 0 -3.654553 1.967357 2.355620 43 1 0 3.074141 -1.158205 3.220547 44 1 0 -3.100054 4.356494 -1.000012 45 1 0 5.085390 -0.764368 2.307543 46 1 0 3.139033 -0.303954 -1.478833 47 1 0 7.227481 -0.151386 1.293083 48 1 0 5.300233 0.310039 -2.513421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433559 0.000000 3 F 8.724418 4.673594 0.000000 4 O 4.518222 4.240075 6.279848 0.000000 5 N 4.941084 3.370239 6.039760 2.974999 0.000000 6 N 2.557699 5.337804 8.666821 3.075752 4.859656 7 N 5.851982 4.488664 6.283569 2.841004 1.350219 8 N 7.008554 4.512202 5.880187 4.799374 2.183541 9 N 9.328326 12.825410 15.687275 9.476302 11.225002 10 C 3.786428 2.865811 5.650541 1.406505 2.456043 11 C 2.829498 3.118849 6.345016 2.384973 3.809213 12 C 3.543182 2.884121 6.361622 2.398289 1.445177 13 C 4.970134 2.361524 4.124132 2.411467 2.822463 14 C 3.954057 4.139945 6.358158 2.807714 4.993380 15 C 1.743190 4.157724 7.805931 2.976997 4.291005 16 C 5.210346 1.351913 3.580603 3.719902 3.282787 17 C 6.197075 3.606222 3.605042 2.741977 3.624106 18 C 2.533413 6.252169 9.921766 4.310576 5.665623 19 C 6.521208 2.334039 2.340068 4.850459 4.315337 20 C 7.351731 4.101246 2.350015 4.127340 4.583234 21 C 5.785864 3.400078 5.780830 4.212654 1.338818 22 C 1.710243 5.996849 10.106203 5.028926 5.791933 23 C 7.462533 3.583495 1.340296 4.976956 4.846704 24 C 3.971303 7.626676 11.067162 5.110732 6.667412 25 C 6.971843 4.997472 6.157334 4.056981 2.084033 26 C 4.692076 8.702181 12.365383 6.453571 7.744289 27 C 4.963275 8.061916 11.001155 4.868415 6.839289 28 C 6.063137 9.975472 13.460106 7.382273 8.797276 29 C 6.277399 9.420211 12.212821 6.039054 8.009091 30 C 6.748278 10.302354 13.394780 7.207580 8.919402 31 C 8.171020 11.690753 14.647368 8.436561 10.174545 32 H 2.788264 2.391651 6.061381 3.296075 4.032763 33 H 3.236362 3.872148 7.397183 2.524853 2.072510 34 H 3.184857 2.297676 6.429432 3.339645 2.055364 35 H 4.387106 4.973702 6.909526 2.511034 5.181748 36 H 4.820566 3.958798 5.425055 3.093398 5.111904 37 H 3.909436 4.666605 7.042106 3.831607 5.900306 38 H 5.131305 4.526888 6.302205 0.971618 2.522098 39 H 6.390607 4.478994 4.486488 2.329597 3.891820 40 H 6.939273 2.573523 2.603335 5.817727 4.983285 41 H 8.299055 5.180616 2.589144 4.749586 5.407647 42 H 5.648278 2.991850 5.848628 4.864013 2.123768 43 H 2.442404 6.800338 11.063275 6.058183 6.587250 44 H 7.925006 5.990698 6.566253 4.655476 3.121626 45 H 4.420937 8.664477 12.603228 6.927698 7.920851 46 H 4.892844 7.454152 10.083408 3.981008 6.239006 47 H 6.759889 10.823940 14.448723 8.405744 9.670129 48 H 7.098053 9.902938 12.329505 6.221276 8.367859 6 7 8 9 10 6 N 0.000000 7 N 5.204623 0.000000 8 N 7.029302 2.251451 0.000000 9 N 7.589788 10.929823 13.017259 0.000000 10 C 3.206515 2.955254 4.401991 10.345370 0.000000 11 C 2.479903 4.452432 5.824901 10.010622 1.553471 12 C 3.579176 2.420419 3.594076 10.434316 1.543458 13 C 4.636368 3.280802 4.147251 11.761389 1.526422 14 C 2.980837 5.377155 6.881310 10.012636 2.539449 15 C 1.295314 4.924712 6.456570 8.845567 2.526196 16 C 5.505584 4.074080 4.245916 12.878054 2.557919 17 C 5.434307 3.597804 4.517256 12.114586 2.540626 18 C 1.375832 6.065487 7.817631 6.845012 4.390074 19 C 6.827080 4.960108 4.705835 14.160832 3.846155 20 C 6.769091 4.564902 4.953101 13.458424 3.829779 21 C 6.084190 2.197318 1.321159 12.486424 3.520828 22 C 2.309396 6.452814 7.903255 7.752071 4.739285 23 C 7.345303 5.140048 5.021088 14.398212 4.310249 24 C 2.448620 6.839884 8.752374 5.378741 5.506457 25 C 6.510245 1.320293 1.352130 12.080355 4.057652 26 C 3.734683 7.966512 9.785620 4.820146 6.773439 27 C 2.820812 6.752718 8.847808 4.820413 5.596271 28 C 4.865488 8.866563 10.774167 3.501954 7.878162 29 C 4.202281 7.789509 9.926856 3.501660 6.887898 30 C 5.056262 8.790786 10.842778 2.586243 7.931860 31 C 6.448704 9.944483 12.022103 1.159586 9.251726 32 H 3.318629 4.916728 5.905590 10.905241 2.132783 33 H 3.019183 2.715385 4.195970 9.467178 2.150700 34 H 3.978902 3.295434 3.911176 11.036064 2.194126 35 H 2.728373 5.317761 7.084794 9.208612 2.809903 36 H 4.013548 5.452108 6.765652 10.960580 2.750909 37 H 3.219030 6.383896 7.831048 10.050950 3.485432 38 H 3.790810 2.022646 4.123561 9.719076 1.926989 39 H 5.191962 3.546489 4.890352 11.396060 2.708411 40 H 7.568954 5.763622 5.188132 15.011834 4.704352 41 H 7.498666 5.171948 5.591867 13.846729 4.699460 42 H 6.387753 3.221642 2.148695 13.043394 3.915943 43 H 3.348770 7.282140 8.627448 7.722167 5.747025 44 H 7.240191 2.096561 2.144317 12.328393 4.891199 45 H 4.095043 8.302628 9.955754 5.620065 7.044256 46 H 2.439312 6.070787 8.223556 5.636788 4.841454 47 H 5.828650 9.780397 11.619087 3.483948 8.844185 48 H 4.828814 7.990451 10.192937 3.483507 7.232068 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053863 0.000000 15 C 1.500173 2.876680 3.848340 2.482303 0.000000 16 C 3.166209 3.065172 1.390071 3.838186 4.484124 17 C 3.538681 3.648949 1.392209 3.573293 4.871562 18 C 3.660040 4.401534 5.861304 4.259336 2.213818 19 C 4.436957 4.368954 2.443201 4.849394 5.816468 20 C 4.712738 4.803816 2.431764 4.633089 6.126479 21 C 4.793299 2.523224 3.432249 5.994416 5.377194 22 C 3.901908 4.474047 6.137319 4.769764 2.429245 23 C 5.049989 5.066193 2.783843 5.155506 6.497265 24 C 4.920035 5.545517 6.994400 5.290150 3.574140 25 C 5.581892 3.464105 3.998205 6.491666 6.157275 26 C 6.148229 6.642070 8.275878 6.582612 4.716052 27 C 5.194221 5.858394 7.019212 5.293086 4.109438 28 C 7.334993 7.787907 9.378131 7.641126 5.960171 29 C 6.552636 7.128927 8.285233 6.557596 5.491145 30 C 7.512740 8.005029 9.386609 7.634155 6.288139 31 C 8.884453 9.334664 10.684525 8.932032 7.696548 32 H 1.090399 2.801877 2.632336 2.152491 2.108865 33 H 2.847038 1.088493 3.444000 4.169691 2.625815 34 H 2.715829 1.085470 2.893234 4.193723 3.015680 35 H 2.153325 4.161708 3.516791 1.086999 2.720665 36 H 2.163783 4.222156 2.678454 1.088682 3.432408 37 H 2.157582 4.687469 3.994211 1.088447 2.727139 38 H 3.217930 2.428215 2.676500 3.756506 3.736838 39 H 3.718750 3.897131 2.125242 3.561655 4.885984 40 H 5.153796 5.039873 3.415774 5.639962 6.466157 41 H 5.587939 5.716721 3.414003 5.323910 6.974931 42 H 4.944822 2.859055 3.758605 6.230485 5.517235 43 H 4.933333 5.330105 7.130682 5.814602 3.485154 44 H 6.436050 4.443752 4.779769 7.212173 7.011276 45 H 6.334669 6.772663 8.533187 6.911528 4.843302 46 H 4.540588 5.304095 6.188333 4.506068 3.702657 47 H 8.272257 8.666174 10.353227 8.624332 6.853510 48 H 7.012701 7.594250 8.542593 6.864636 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619218 6.743743 0.000000 19 C 1.380356 2.780337 7.973494 0.000000 20 C 2.749484 1.388180 8.081502 2.420999 0.000000 21 C 3.411188 4.181958 6.837493 4.138588 4.803796 22 C 6.632007 7.218705 1.368586 7.986010 8.492540 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888508 7.715625 1.466493 9.231795 9.083899 25 C 4.525963 4.134926 7.348157 5.119651 4.765482 26 C 9.090195 9.062557 2.502832 10.451136 10.430094 27 C 8.093178 7.501534 2.474532 9.380395 8.865626 28 C 10.282691 10.052190 3.768504 11.633546 11.429612 29 C 9.409114 8.664355 3.750663 10.677789 10.015443 30 C 10.430343 9.878534 4.258800 11.741205 11.246256 31 C 11.773292 11.093271 5.685438 13.068104 12.448815 32 H 2.762545 3.831383 4.305309 3.980933 4.797673 33 H 4.117855 4.453412 3.632043 5.440120 5.703947 34 H 2.948167 4.200642 4.652263 4.234416 5.202572 35 H 4.557073 3.782174 4.045582 5.572165 4.940087 36 H 3.380205 2.937133 5.318560 4.155151 3.786873 37 H 4.559448 4.569074 4.300678 5.512995 5.517435 38 H 3.949049 2.841758 4.896185 4.994368 4.150332 39 H 3.343374 1.079620 6.517731 3.859914 2.142392 40 H 2.146494 3.859172 8.638276 1.078888 3.402966 41 H 3.828962 2.159402 8.837533 3.391557 1.079593 42 H 3.353961 4.695478 7.066802 4.018118 5.210581 43 H 7.544371 8.250335 2.210335 8.890068 9.512599 44 H 5.393439 4.647773 8.085991 5.858488 5.159872 45 H 9.205908 9.448172 2.733119 10.573904 10.793910 46 H 7.340225 6.554583 2.660498 8.578729 7.902893 47 H 11.206783 11.074425 4.640827 12.568416 12.452207 48 H 9.752101 8.752577 4.615231 10.962314 10.065346 21 22 23 24 25 21 C 0.000000 22 C 6.794863 0.000000 23 C 4.761390 8.801251 0.000000 24 C 7.897756 2.531738 9.738489 0.000000 25 C 2.087251 7.657520 5.201908 8.123945 0.000000 26 C 8.912059 3.017551 11.033368 1.399133 9.211134 27 C 8.144851 3.765026 9.693215 1.398743 8.035621 28 C 9.995945 4.397303 12.130002 2.417581 10.092685 29 C 9.316027 4.943854 10.919508 2.418359 9.028054 30 C 10.183273 5.202022 12.082839 2.792499 10.012894 31 C 11.438772 6.605202 13.347840 4.219156 11.126541 32 H 4.767294 4.221141 4.829878 5.677535 5.908267 33 H 3.238138 3.781274 6.088227 4.663608 3.880105 34 H 2.642263 4.407055 5.187303 5.938904 4.126775 35 H 6.316346 4.846946 5.700838 4.826870 6.494385 36 H 5.972321 5.788620 4.296136 6.344578 6.424867 37 H 6.863765 4.692651 5.909353 5.329418 7.510090 38 H 3.744351 5.590717 5.039707 5.600776 3.221233 39 H 4.667687 7.183080 3.362910 7.319396 4.212405 40 H 4.590465 8.503291 2.156440 9.960131 5.817968 41 H 5.634725 9.354095 2.137071 9.741048 5.273029 42 H 1.077113 6.822946 4.896167 8.239813 3.143660 43 H 7.510849 1.076284 9.768631 2.937796 8.441415 44 H 3.128142 8.504652 5.726860 8.733898 1.077067 45 H 8.999103 2.718875 11.276381 2.156665 9.516303 46 H 7.569979 4.027601 8.793628 2.139527 7.358988 47 H 10.826032 5.055030 13.115510 3.397024 10.980442 48 H 9.690954 5.882259 11.071081 3.398115 9.190929 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798885 6.118556 8.060096 7.492985 8.367611 33 H 5.703061 5.019584 6.813408 6.250741 7.054018 34 H 6.926590 6.458917 8.164640 7.770925 8.541782 35 H 6.179480 4.576010 7.105035 5.757872 6.928361 36 H 7.654745 6.269179 8.695741 7.498866 8.631321 37 H 6.517825 5.458043 7.591110 6.698830 7.673531 38 H 6.893552 5.307880 7.760135 6.386389 7.542537 39 H 8.694931 6.927767 9.576779 7.998582 9.270920 40 H 11.122738 10.214125 12.353516 11.538807 12.548570 41 H 11.112800 9.389689 12.037528 10.459799 11.744331 42 H 9.189198 8.640739 10.351897 9.866955 10.664761 43 H 2.907820 4.307814 4.240813 5.305468 5.281128 44 H 9.823872 8.506233 10.604133 9.391093 10.408775 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372392 3.318446 0.000000 34 H 9.911857 2.561014 1.772582 0.000000 35 H 8.163808 3.051389 4.246992 4.686943 0.000000 36 H 9.900556 2.502252 4.720190 4.512599 1.770709 37 H 8.970826 2.478027 4.895068 4.821554 1.768281 38 H 8.715571 4.021782 2.545516 3.482429 3.454947 39 H 10.417537 4.279221 4.488033 4.651782 3.449023 40 H 13.901900 4.516218 6.118420 4.701564 6.455061 41 H 12.882410 5.766752 6.551514 6.203973 5.486514 42 H 11.966200 4.685981 3.630050 2.540459 6.708430 43 H 6.613988 5.154435 4.596491 5.166911 5.905077 44 H 11.435232 6.842524 4.767328 5.174757 7.103098 45 H 4.570224 6.834375 5.857765 6.893467 6.666060 46 H 4.584428 5.546682 4.583384 6.002942 3.685532 47 H 2.667837 8.937477 7.673726 8.976891 8.132719 48 H 2.667356 8.015641 6.771165 8.334067 5.953165 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935830 4.793015 0.000000 39 H 3.063022 4.609917 2.380272 0.000000 40 H 4.976335 6.180870 5.966169 4.938723 0.000000 41 H 4.437156 6.202116 4.704958 2.493162 4.286208 42 H 6.206778 6.988926 4.556945 5.337464 4.234655 43 H 6.830252 5.665616 6.565829 8.234526 9.341562 44 H 7.102228 8.264601 3.738047 4.568015 6.585554 45 H 7.990442 6.770990 7.381321 9.192140 11.158478 46 H 5.410926 4.801512 4.454166 5.926730 9.462279 47 H 9.691117 8.522449 8.767286 10.625004 13.251758 48 H 7.718618 7.074506 6.512845 7.983306 11.878996 41 42 43 44 45 41 H 0.000000 42 H 6.127750 0.000000 43 H 10.392975 7.469442 0.000000 44 H 5.467083 4.156406 9.292239 0.000000 45 H 11.550019 9.157032 2.243615 10.206108 0.000000 46 H 8.379802 8.124943 4.776832 7.802260 4.282163 47 H 13.082070 11.137178 4.688181 11.499446 2.448149 48 H 10.403688 10.326784 6.323735 9.446112 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901101 0.0620182 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3311182971 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2913028147 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2815 849. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3633 238. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000447 -0.000003292 -0.000002041 2 9 0.000000361 -0.000003309 -0.000000854 3 9 0.000000134 0.000000048 -0.000000507 4 8 -0.000000203 0.000001362 0.000000622 5 7 -0.000000477 -0.000001681 0.000002958 6 7 0.000000138 0.000000081 -0.000001132 7 7 -0.000000847 -0.000000060 0.000003639 8 7 -0.000000875 -0.000002249 0.000005139 9 7 -0.000000328 0.000004826 0.000000334 10 6 0.000000134 -0.000000272 -0.000000058 11 6 0.000000501 -0.000000593 -0.000001746 12 6 -0.000000010 -0.000001916 0.000001418 13 6 0.000000037 -0.000000156 -0.000000221 14 6 0.000000611 0.000000972 -0.000003119 15 6 0.000000670 -0.000000929 -0.000001869 16 6 0.000000271 -0.000001768 -0.000000311 17 6 -0.000000229 0.000001431 0.000000040 18 6 0.000000203 -0.000000619 -0.000001645 19 6 0.000000226 -0.000001687 -0.000000643 20 6 -0.000000069 0.000001515 0.000000056 21 6 -0.000000842 -0.000002738 0.000003694 22 6 0.000000592 -0.000002524 -0.000001571 23 6 0.000000058 0.000000016 -0.000000625 24 6 0.000000264 0.000000463 -0.000000895 25 6 -0.000000980 -0.000000630 0.000005326 26 6 0.000000251 -0.000000199 -0.000001024 27 6 0.000000013 0.000002319 -0.000000734 28 6 0.000000013 0.000000894 -0.000000705 29 6 -0.000000049 0.000003398 -0.000000107 30 6 -0.000000011 0.000002801 -0.000000505 31 6 -0.000000612 0.000003685 0.000000268 32 1 0.000000608 -0.000001784 -0.000002372 33 1 -0.000000237 -0.000001620 0.000001667 34 1 0.000000005 -0.000003181 0.000000767 35 1 0.000000395 0.000002197 -0.000002578 36 1 0.000000589 0.000001340 -0.000003190 37 1 0.000000874 0.000000739 -0.000004425 38 1 -0.000000549 0.000001411 0.000001948 39 1 -0.000000267 0.000002619 0.000000506 40 1 0.000000390 -0.000002900 -0.000000984 41 1 -0.000000240 0.000002785 0.000000273 42 1 -0.000000381 -0.000004176 0.000003059 43 1 0.000000649 -0.000003405 -0.000001607 44 1 -0.000001344 0.000000424 0.000006219 45 1 0.000000398 -0.000001618 -0.000001342 46 1 -0.000000054 0.000002829 -0.000000531 47 1 0.000000132 0.000000350 -0.000000677 48 1 -0.000000357 0.000004805 0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006219 RMS 0.000001818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000323 RMS 0.000000065 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 67 DE= 6.82D-11 DEPred=-1.02D-11 R=-6.71D+00 Trust test=-6.71D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00082 0.00210 0.00309 0.00389 0.00639 Eigenvalues --- 0.00795 0.00990 0.01273 0.01425 0.01607 Eigenvalues --- 0.01737 0.01871 0.01944 0.02119 0.02122 Eigenvalues --- 0.02180 0.02186 0.02197 0.02226 0.02233 Eigenvalues --- 0.02240 0.02243 0.02256 0.02272 0.02285 Eigenvalues --- 0.02299 0.02316 0.02320 0.02333 0.02477 Eigenvalues --- 0.02530 0.02544 0.03154 0.03490 0.03974 Eigenvalues --- 0.04941 0.05156 0.05237 0.05376 0.05582 Eigenvalues --- 0.05673 0.05747 0.06026 0.06509 0.06725 Eigenvalues --- 0.07705 0.08331 0.08592 0.09402 0.12674 Eigenvalues --- 0.14766 0.15550 0.15592 0.15985 0.15995 Eigenvalues --- 0.16001 0.16003 0.16006 0.16010 0.16019 Eigenvalues --- 0.16033 0.16053 0.16082 0.16537 0.17202 Eigenvalues --- 0.18186 0.19734 0.20710 0.21931 0.22258 Eigenvalues --- 0.22500 0.22905 0.23212 0.23951 0.24070 Eigenvalues --- 0.24274 0.24424 0.24712 0.24972 0.25101 Eigenvalues --- 0.25222 0.25867 0.26506 0.27263 0.28026 Eigenvalues --- 0.28667 0.29518 0.30067 0.30389 0.32168 Eigenvalues --- 0.32641 0.33318 0.33955 0.34726 0.34956 Eigenvalues --- 0.34991 0.35060 0.35316 0.35493 0.35905 Eigenvalues --- 0.35933 0.35958 0.36002 0.36031 0.36069 Eigenvalues --- 0.36157 0.36313 0.36446 0.36516 0.36954 Eigenvalues --- 0.37552 0.41843 0.42112 0.42453 0.43007 Eigenvalues --- 0.43558 0.44981 0.45506 0.46409 0.46914 Eigenvalues --- 0.47011 0.47487 0.47989 0.48221 0.48366 Eigenvalues --- 0.48580 0.49809 0.50080 0.51659 0.52613 Eigenvalues --- 0.53542 0.53866 0.56071 0.57393 0.62071 Eigenvalues --- 0.65527 0.67075 1.28858 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-5.62929794D-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: 0.32081 0.67919 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002980 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 -0.00000 0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 -0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 -0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 -0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55154 0.00000 -0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 0.00000 -0.00000 0.00000 0.00000 2.73099 R9 2.53000 0.00000 0.00000 -0.00000 0.00000 2.53000 R10 2.44779 -0.00000 -0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 0.00000 2.59995 R12 2.49499 -0.00000 -0.00000 0.00000 0.00000 2.49499 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3.13806 D97 3.13968 -0.00000 -0.00000 -0.00000 -0.00000 3.13968 D98 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D99 -0.00204 0.00000 0.00000 -0.00000 0.00000 -0.00204 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13968 0.00000 -0.00000 -0.00000 -0.00000 -3.13968 D102 0.00713 -0.00000 -0.00000 -0.00000 -0.00001 0.00713 D103 0.00222 0.00000 -0.00000 0.00000 -0.00000 0.00222 D104 -3.13415 -0.00000 -0.00000 -0.00000 -0.00000 -3.13416 D105 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D106 0.00050 -0.00000 0.00000 0.00000 0.00000 0.00050 D107 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D108 -3.14139 -0.00000 0.00000 -0.00000 0.00000 -3.14139 D109 -0.00167 -0.00000 0.00000 -0.00000 0.00000 -0.00166 D110 -3.14043 -0.00000 -0.00000 -0.00000 -0.00000 -3.14043 D111 3.13478 -0.00000 0.00000 -0.00000 0.00000 3.13478 D112 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D113 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D114 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D115 3.13999 0.00000 -0.00000 0.00000 0.00000 3.13999 D116 -0.00103 0.00000 -0.00000 0.00000 -0.00000 -0.00103 D117 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D118 -3.13993 0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13902 0.00000 0.00000 0.00000 0.00000 3.13903 D120 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D121 0.00057 0.00000 -0.00000 0.00000 -0.00000 0.00057 D122 3.14076 0.00000 0.00000 -0.00000 0.00000 3.14076 D123 3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.696246D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747129 -1.563761 2.599345 2 9 0 -3.557641 -0.956636 1.729426 3 9 0 -6.923130 -0.957277 -1.513406 4 8 0 -0.782906 0.324102 -1.209757 5 7 0 -2.191454 1.985872 0.816356 6 7 0 1.565469 -1.040960 0.233162 7 7 0 -1.983737 2.729477 -0.291343 8 7 0 -3.807516 3.454264 0.812082 9 7 0 8.668247 0.759128 -1.745508 10 6 0 -1.504160 -0.181149 -0.113049 11 6 0 -0.862869 -1.542491 0.272650 12 6 0 -1.381605 0.814053 1.060330 13 6 0 -2.968663 -0.393860 -0.487144 14 6 0 -0.774666 -2.470201 -0.935778 15 6 0 0.493710 -1.360420 0.886704 16 6 0 -3.929640 -0.773789 0.442627 17 6 0 -3.407237 -0.212296 -1.795935 18 6 0 2.658689 -0.932237 1.061393 19 6 0 -5.260511 -0.969863 0.133245 20 6 0 -4.733913 -0.398491 -2.159671 21 6 0 -3.287276 2.421181 1.450479 22 6 0 2.399402 -1.179302 2.382286 23 6 0 -5.637025 -0.774496 -1.183377 24 6 0 3.956225 -0.572928 0.480100 25 6 0 -2.977931 3.597060 -0.246056 26 6 0 5.120884 -0.526463 1.254039 27 6 0 4.038292 -0.268109 -0.882557 28 6 0 6.333159 -0.183543 0.688093 29 6 0 5.245850 0.075425 -1.460253 30 6 0 6.401985 0.119865 -0.675904 31 6 0 7.652174 0.472698 -1.265723 32 1 0 -1.515924 -1.984388 1.025788 33 1 0 -0.339413 1.116158 1.146267 34 1 0 -1.705989 0.376721 1.999351 35 1 0 -0.102077 -2.047170 -1.677556 36 1 0 -1.756503 -2.606804 -1.385847 37 1 0 -0.393711 -3.443793 -0.632944 38 1 0 -1.027714 1.260014 -1.300202 39 1 0 -2.679612 0.076319 -2.539469 40 1 0 -5.971670 -1.260287 0.890811 41 1 0 -5.066801 -0.256768 -3.176835 42 1 0 -3.654553 1.967345 2.355638 43 1 0 3.074138 -1.158204 3.220542 44 1 0 -3.100066 4.356500 -0.999983 45 1 0 5.085371 -0.764267 2.307564 46 1 0 3.139058 -0.304048 -1.478859 47 1 0 7.227466 -0.151299 1.293106 48 1 0 5.300263 0.309932 -2.513444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433554 0.000000 3 F 8.724415 4.673594 0.000000 4 O 4.518218 4.240076 6.279848 0.000000 5 N 4.941074 3.370240 6.039759 2.975000 0.000000 6 N 2.557699 5.337806 8.666823 3.075756 4.859660 7 N 5.851974 4.488664 6.283566 2.841005 1.350219 8 N 7.008543 4.512205 5.880190 4.799377 2.183541 9 N 9.328327 12.825418 15.687286 9.476316 11.225023 10 C 3.786423 2.865812 5.650541 1.406505 2.456043 11 C 2.829497 3.118848 6.345016 2.384973 3.809213 12 C 3.543173 2.884122 6.361622 2.398289 1.445177 13 C 4.970130 2.361524 4.124132 2.411467 2.822462 14 C 3.954059 4.139944 6.358160 2.807714 4.993380 15 C 1.743190 4.157723 7.805932 2.976997 4.291005 16 C 5.210341 1.351913 3.580603 3.719902 3.282787 17 C 6.197072 3.606222 3.605042 2.741977 3.624105 18 C 2.533414 6.252169 9.921767 4.310578 5.665623 19 C 6.521204 2.334039 2.340068 4.850459 4.315337 20 C 7.351728 4.101246 2.350015 4.127340 4.583233 21 C 5.785852 3.400082 5.780833 4.212656 1.338818 22 C 1.710243 5.996846 10.106201 5.028924 5.791927 23 C 7.462530 3.583495 1.340296 4.976956 4.846703 24 C 3.971303 7.626678 11.067165 5.110737 6.667419 25 C 6.971833 4.997473 6.157333 4.056983 2.084033 26 C 4.692076 8.702174 12.365380 6.453564 7.744268 27 C 4.963277 8.061930 11.001168 4.868442 6.839333 28 C 6.063136 9.975468 13.460106 7.382270 8.797263 29 C 6.277401 9.420225 12.212836 6.039080 8.009135 30 C 6.748278 10.302360 13.394788 7.207591 8.919418 31 C 8.171021 11.690760 14.647378 8.436574 10.174565 32 H 2.788264 2.391650 6.061381 3.296074 4.032762 33 H 3.236352 3.872148 7.397183 2.524854 2.072510 34 H 3.184847 2.297676 6.429431 3.339645 2.055364 35 H 4.387108 4.973702 6.909528 2.511035 5.181749 36 H 4.820568 3.958798 5.425057 3.093398 5.111904 37 H 3.909441 4.666604 7.042108 3.831608 5.900306 38 H 5.131300 4.526888 6.302204 0.971618 2.522098 39 H 6.390604 4.478995 4.486488 2.329597 3.891819 40 H 6.939268 2.573523 2.603334 5.817728 4.983285 41 H 8.299052 5.180616 2.589144 4.749586 5.407646 42 H 5.648266 2.991855 5.848634 4.864016 2.123768 43 H 2.442403 6.800334 11.063272 6.058182 6.587243 44 H 7.924997 5.990698 6.566251 4.655478 3.121625 45 H 4.420936 8.664461 12.603220 6.927681 7.920804 46 H 4.892847 7.454176 10.083429 3.981054 6.239079 47 H 6.759888 10.823930 14.448719 8.405735 9.670100 48 H 7.098055 9.902959 12.329526 6.221313 8.367925 6 7 8 9 10 6 N 0.000000 7 N 5.204629 0.000000 8 N 7.029307 2.251452 0.000000 9 N 7.589789 10.929850 13.017284 0.000000 10 C 3.206518 2.955253 4.401993 10.345380 0.000000 11 C 2.479903 4.452431 5.824903 10.010624 1.553470 12 C 3.579180 2.420419 3.594076 10.434331 1.543458 13 C 4.636371 3.280800 4.147255 11.761400 1.526422 14 C 2.980836 5.377155 6.881313 10.012634 2.539450 15 C 1.295314 4.924712 6.456570 8.845568 2.526196 16 C 5.505586 4.074079 4.245920 12.878063 2.557919 17 C 5.434310 3.597801 4.517260 12.114599 2.540626 18 C 1.375833 6.065489 7.817631 6.845012 4.390074 19 C 6.827082 4.960105 4.705839 14.160842 3.846155 20 C 6.769094 4.564899 4.953104 13.458436 3.829779 21 C 6.084194 2.197318 1.321159 12.486444 3.520830 22 C 2.309396 6.452809 7.903246 7.752071 4.739282 23 C 7.345306 5.140045 5.021092 14.398223 4.310249 24 C 2.448621 6.839893 8.752380 5.378741 5.506461 25 C 6.510251 1.320293 1.352130 12.080384 4.057653 26 C 3.734685 7.966492 9.785594 4.820146 6.773432 27 C 2.820812 6.752769 8.847857 4.820413 5.596292 28 C 4.865489 8.866551 10.774150 3.501954 7.878159 29 C 4.202282 7.789561 9.926908 3.501660 6.887918 30 C 5.056264 8.790807 10.842797 2.586243 7.931869 31 C 6.448705 9.944509 12.022126 1.159586 9.251736 32 H 3.318629 4.916727 5.905591 10.905242 2.132783 33 H 3.019188 2.715386 4.195969 9.467195 2.150701 34 H 3.978904 3.295434 3.911176 11.036076 2.194125 35 H 2.728372 5.317761 7.084797 9.208610 2.809903 36 H 4.013547 5.452107 6.765655 10.960578 2.750909 37 H 3.219027 6.383896 7.831050 10.050942 3.485432 38 H 3.790816 2.022646 4.123564 9.719096 1.926988 39 H 5.191966 3.546485 4.890355 11.396074 2.708411 40 H 7.568955 5.763620 5.188135 15.011842 4.704352 41 H 7.498670 5.171944 5.591870 13.846743 4.699460 42 H 6.387756 3.221642 2.148695 13.043411 3.915945 43 H 3.348770 7.282135 8.627439 7.722167 5.747023 44 H 7.240197 2.096561 2.144317 12.328426 4.891199 45 H 4.095046 8.302580 9.955697 5.620064 7.044239 46 H 2.439311 6.070873 8.223638 5.636787 4.841489 47 H 5.828652 9.780368 11.619049 3.483949 8.844176 48 H 4.828814 7.990531 10.193016 3.483507 7.232097 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053864 0.000000 15 C 1.500173 2.876679 3.848340 2.482303 0.000000 16 C 3.166209 3.065172 1.390071 3.838186 4.484123 17 C 3.538682 3.648949 1.392209 3.573295 4.871563 18 C 3.660041 4.401534 5.861305 4.259337 2.213818 19 C 4.436958 4.368954 2.443201 4.849395 5.816468 20 C 4.712738 4.803815 2.431764 4.633091 6.126479 21 C 4.793301 2.523224 3.432252 5.994418 5.377193 22 C 3.901907 4.474041 6.137317 4.769766 2.429245 23 C 5.049990 5.066193 2.783843 5.155508 6.497265 24 C 4.920036 5.545521 6.994404 5.290149 3.574140 25 C 5.581893 3.464106 3.998206 6.491667 6.157275 26 C 6.148231 6.642053 8.275873 6.582623 4.716053 27 C 5.194222 5.858427 7.019230 5.293072 4.109439 28 C 7.334995 7.787897 9.378129 7.641134 5.960172 29 C 6.552637 7.128960 8.285251 6.557583 5.491146 30 C 7.512742 8.005041 9.386617 7.634153 6.288140 31 C 8.884455 9.334678 10.684535 8.932030 7.696549 32 H 1.090399 2.801876 2.632336 2.152491 2.108864 33 H 2.847038 1.088493 3.444000 4.169691 2.625815 34 H 2.715828 1.085470 2.893233 4.193722 3.015679 35 H 2.153325 4.161708 3.516792 1.086999 2.720665 36 H 2.163783 4.222155 2.678454 1.088682 3.432408 37 H 2.157582 4.687469 3.994211 1.088447 2.727140 38 H 3.217930 2.428216 2.676499 3.756506 3.736838 39 H 3.718751 3.897130 2.125242 3.561657 4.885985 40 H 5.153796 5.039873 3.415774 5.639962 6.466157 41 H 5.587940 5.716721 3.414003 5.323913 6.974932 42 H 4.944824 2.859055 3.758610 6.230488 5.517234 43 H 4.933332 5.330099 7.130680 5.814604 3.485154 44 H 6.436051 4.443752 4.779770 7.212174 7.011276 45 H 6.334672 6.772626 8.533173 6.911549 4.843303 46 H 4.540589 5.304152 6.188362 4.506040 3.702658 47 H 8.272259 8.666152 10.353220 8.624346 6.853510 48 H 7.012702 7.594298 8.542619 6.864614 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619218 6.743745 0.000000 19 C 1.380356 2.780337 7.973494 0.000000 20 C 2.749484 1.388180 8.081504 2.420999 0.000000 21 C 3.411192 4.181961 6.837493 4.138592 4.803800 22 C 6.632004 7.218703 1.368586 7.986008 8.492539 23 C 2.357765 2.379759 8.595508 1.383266 1.382079 24 C 7.888511 7.715630 1.466494 9.231798 9.083904 25 C 4.525964 4.134926 7.348159 5.119651 4.765482 26 C 9.090189 9.062554 2.502832 10.451132 10.430092 27 C 8.093193 7.501552 2.474533 9.380409 8.865642 28 C 10.282688 10.052190 3.768504 11.633544 11.429612 29 C 9.409130 8.664374 3.750664 10.677804 10.015461 30 C 10.430350 9.878544 4.258801 11.741212 11.246266 31 C 11.773301 11.093282 5.685438 13.068112 12.448826 32 H 2.762545 3.831383 4.305308 3.980934 4.797674 33 H 4.117855 4.453413 3.632044 5.440120 5.703947 34 H 2.948166 4.200641 4.652263 4.234415 5.202571 35 H 4.557073 3.782177 4.045583 5.572167 4.940090 36 H 3.380205 2.937135 5.318560 4.155152 3.786875 37 H 4.559448 4.569076 4.300679 5.512995 5.517437 38 H 3.949048 2.841756 4.896188 4.994367 4.150330 39 H 3.343374 1.079620 6.517733 3.859914 2.142392 40 H 2.146494 3.859172 8.638276 1.078888 3.402966 41 H 3.828962 2.159402 8.837535 3.391557 1.079593 42 H 3.353967 4.695483 7.066800 4.018125 5.210587 43 H 7.544368 8.250333 2.210336 8.890065 9.512598 44 H 5.393439 4.647773 8.085993 5.858488 5.159871 45 H 9.205894 9.448161 2.733119 10.573893 10.793902 46 H 7.340249 6.554612 2.660499 8.578751 7.902918 47 H 11.206775 11.074421 4.640827 12.568409 12.452203 48 H 9.752123 8.752605 4.615231 10.962335 10.065371 21 22 23 24 25 21 C 0.000000 22 C 6.794855 0.000000 23 C 4.761394 8.801249 0.000000 24 C 7.897761 2.531738 9.738492 0.000000 25 C 2.087250 7.657514 5.201908 8.123953 0.000000 26 C 8.912035 3.017549 11.033365 1.399133 9.211110 27 C 8.144894 3.765027 9.693229 1.398743 8.035674 28 C 9.995929 4.397302 12.130001 2.417581 10.092670 29 C 9.316071 4.943855 10.919524 2.418359 9.028110 30 C 10.183288 5.202022 12.082847 2.792499 10.012916 31 C 11.438790 6.605202 13.347850 4.219156 11.126568 32 H 4.767295 4.221140 4.829879 5.677535 5.908267 33 H 3.238137 3.781268 6.088227 4.663614 3.880105 34 H 2.642262 4.407049 5.187302 5.938907 4.126775 35 H 6.316349 4.846948 5.700839 4.826870 6.494387 36 H 5.972324 5.788621 4.296138 6.344578 6.424869 37 H 6.863767 4.692655 5.909354 5.329416 7.510092 38 H 3.744353 5.590715 5.039706 5.600785 3.221235 39 H 4.667689 7.183079 3.362910 7.319401 4.212405 40 H 4.590469 8.503288 2.156440 9.960133 5.817968 41 H 5.634728 9.354094 2.137071 9.741053 5.273029 42 H 1.077113 6.822937 4.896174 8.239816 3.143660 43 H 7.510840 1.076284 9.768628 2.937796 8.441408 44 H 3.128142 8.504646 5.726859 8.733908 1.077067 45 H 8.999050 2.718872 11.276371 2.156666 9.516248 46 H 7.570051 4.027604 8.793650 2.139527 7.359077 47 H 10.825998 5.055028 13.115505 3.397024 10.980407 48 H 9.691021 5.882260 11.071104 3.398115 9.191015 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798887 6.118555 8.060098 7.492984 8.367611 33 H 5.703040 5.019624 6.813396 6.250779 7.054032 34 H 6.926574 6.458945 8.164630 7.770952 8.541792 35 H 6.179492 4.575996 7.105045 5.757860 6.928360 36 H 7.654755 6.269167 8.695749 7.498856 8.631320 37 H 6.517843 5.458015 7.591123 6.698804 7.673525 38 H 6.893541 5.307919 7.760130 6.386428 7.542554 39 H 8.694929 6.927786 9.576780 7.998603 9.270932 40 H 11.122733 10.214137 12.353513 11.538821 12.548576 41 H 11.112799 9.389705 12.037529 10.459817 11.744342 42 H 9.189173 8.640777 10.351879 9.866993 10.664773 43 H 2.907817 4.307816 4.240811 5.305470 5.281128 44 H 9.823848 8.506290 10.604119 9.391154 10.408799 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141610 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372408 3.318445 0.000000 34 H 9.911869 2.561013 1.772582 0.000000 35 H 8.163807 3.051389 4.246993 4.686942 0.000000 36 H 9.900554 2.502252 4.720190 4.512598 1.770709 37 H 8.970818 2.478026 4.895068 4.821553 1.768281 38 H 8.715590 4.021781 2.545518 3.482430 3.454948 39 H 10.417550 4.279222 4.488033 4.651781 3.449027 40 H 13.901907 4.516218 6.118420 4.701563 6.455062 41 H 12.882422 5.766753 6.551514 6.203972 5.486517 42 H 11.966215 4.685983 3.630048 2.540458 6.708433 43 H 6.613988 5.154434 4.596484 5.166905 5.905079 44 H 11.435262 6.842524 4.767328 5.174757 7.103101 45 H 4.570223 6.834379 5.857720 6.893433 6.666081 46 H 4.584427 5.546680 4.583452 6.002989 3.685500 47 H 2.667837 8.937480 7.673700 8.976870 8.132734 48 H 2.667356 8.015639 6.771221 8.334107 5.953143 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935829 4.793015 0.000000 39 H 3.063024 4.609920 2.380270 0.000000 40 H 4.976336 6.180870 5.966168 4.938723 0.000000 41 H 4.437159 6.202118 4.704956 2.493162 4.286208 42 H 6.206782 6.988929 4.556947 5.337468 4.234662 43 H 6.830253 5.665620 6.565827 8.234525 9.341558 44 H 7.102229 8.264602 3.738048 4.568014 6.585553 45 H 7.990461 6.771025 7.381293 9.192130 11.158467 46 H 5.410902 4.801461 4.454234 5.926761 9.462299 47 H 9.691130 8.522472 8.767271 10.625000 13.251751 48 H 7.718599 7.074466 6.512902 7.983336 11.879016 41 42 43 44 45 41 H 0.000000 42 H 6.127755 0.000000 43 H 10.392974 7.469431 0.000000 44 H 5.467081 4.156406 9.292233 0.000000 45 H 11.550012 9.156980 2.243607 10.206052 0.000000 46 H 8.379826 8.125007 4.776836 7.802353 4.282164 47 H 13.082068 11.137143 4.688177 11.499410 2.448148 48 H 10.403713 10.326844 6.323737 9.446206 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901106 0.0620180 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3306845076 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2908690314 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1457 486. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2235. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 3326 2775. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000728 -0.000003214 -0.000002043 2 9 0.000000392 -0.000003318 -0.000000811 3 9 0.000000085 0.000000043 -0.000000549 4 8 -0.000000241 0.000001425 0.000000631 5 7 -0.000000447 -0.000001740 0.000002933 6 7 0.000000381 0.000000150 -0.000001511 7 7 -0.000000863 -0.000000315 0.000004076 8 7 -0.000000950 -0.000002040 0.000005017 9 7 -0.000000384 0.000004791 0.000000368 10 6 -0.000000049 -0.000000270 0.000000051 11 6 0.000000423 -0.000000643 -0.000001907 12 6 -0.000000210 -0.000001697 0.000001335 13 6 0.000000014 -0.000000226 -0.000000098 14 6 0.000000574 0.000001014 -0.000003062 15 6 0.000000293 -0.000001093 -0.000001597 16 6 0.000000206 -0.000001697 -0.000000672 17 6 -0.000000069 0.000001418 0.000000218 18 6 0.000000388 -0.000000645 -0.000001111 19 6 0.000000287 -0.000001659 -0.000000712 20 6 -0.000000139 0.000001519 -0.000000003 21 6 -0.000000447 -0.000002957 0.000003537 22 6 0.000000489 -0.000002544 -0.000001711 23 6 0.000000126 -0.000000037 -0.000000300 24 6 0.000000116 0.000000456 -0.000001012 25 6 -0.000001139 -0.000000489 0.000005193 26 6 0.000000306 -0.000000217 -0.000001027 27 6 -0.000000033 0.000002327 -0.000000617 28 6 0.000000107 0.000000872 -0.000000772 29 6 -0.000000123 0.000003451 -0.000000191 30 6 -0.000000084 0.000002709 -0.000000227 31 6 -0.000000346 0.000003816 0.000000117 32 1 0.000000640 -0.000001799 -0.000002378 33 1 -0.000000243 -0.000001638 0.000001644 34 1 0.000000058 -0.000003163 0.000000777 35 1 0.000000421 0.000002210 -0.000002601 36 1 0.000000586 0.000001345 -0.000003190 37 1 0.000000894 0.000000714 -0.000004416 38 1 -0.000000485 0.000001422 0.000001899 39 1 -0.000000275 0.000002607 0.000000453 40 1 0.000000420 -0.000002878 -0.000001029 41 1 -0.000000241 0.000002786 0.000000220 42 1 -0.000000405 -0.000004186 0.000003109 43 1 0.000000554 -0.000003427 -0.000001731 44 1 -0.000001358 0.000000444 0.000006212 45 1 0.000000383 -0.000001665 -0.000001317 46 1 -0.000000087 0.000002874 -0.000000550 47 1 0.000000097 0.000000303 -0.000000721 48 1 -0.000000351 0.000004861 0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006212 RMS 0.000001818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000040 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= -7.14D-11 DEPred=-2.70D-11 R= 2.65D+00 Trust test= 2.65D+00 RLast= 9.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00079 0.00260 0.00328 0.00374 0.00646 Eigenvalues --- 0.00793 0.00990 0.01263 0.01431 0.01607 Eigenvalues --- 0.01738 0.01873 0.01944 0.02119 0.02122 Eigenvalues --- 0.02179 0.02182 0.02194 0.02228 0.02232 Eigenvalues --- 0.02240 0.02244 0.02256 0.02275 0.02285 Eigenvalues --- 0.02298 0.02316 0.02320 0.02333 0.02477 Eigenvalues --- 0.02524 0.02544 0.03171 0.03500 0.03941 Eigenvalues --- 0.04936 0.05185 0.05231 0.05316 0.05578 Eigenvalues --- 0.05671 0.05746 0.06031 0.06514 0.06673 Eigenvalues --- 0.07681 0.08298 0.08621 0.09373 0.12667 Eigenvalues --- 0.14611 0.15454 0.15591 0.15983 0.15993 Eigenvalues --- 0.16001 0.16002 0.16005 0.16010 0.16019 Eigenvalues --- 0.16040 0.16058 0.16083 0.16540 0.17212 Eigenvalues --- 0.18062 0.19723 0.20524 0.21842 0.22219 Eigenvalues --- 0.22355 0.22841 0.23152 0.23878 0.24023 Eigenvalues --- 0.24243 0.24439 0.24719 0.24977 0.25092 Eigenvalues --- 0.25219 0.25865 0.26481 0.27065 0.27907 Eigenvalues --- 0.28590 0.29496 0.29875 0.30257 0.31939 Eigenvalues --- 0.32640 0.33219 0.33876 0.34725 0.34956 Eigenvalues --- 0.34990 0.35054 0.35314 0.35468 0.35888 Eigenvalues --- 0.35936 0.35955 0.35996 0.36030 0.36074 Eigenvalues --- 0.36154 0.36311 0.36460 0.36503 0.36894 Eigenvalues --- 0.37633 0.41870 0.42121 0.42435 0.43010 Eigenvalues --- 0.43558 0.44719 0.45424 0.46400 0.46782 Eigenvalues --- 0.47016 0.47458 0.47982 0.48177 0.48367 Eigenvalues --- 0.48571 0.49875 0.49920 0.51604 0.52515 Eigenvalues --- 0.53554 0.53857 0.56144 0.57327 0.61472 Eigenvalues --- 0.65519 0.67019 1.28885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-2.88084477D-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: 0.60225 0.39775 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001481 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 -0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 -0.00000 0.00000 -0.00000 2.73099 R9 2.53000 -0.00000 -0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 0.00000 0.00000 -0.00000 0.00000 2.44779 R11 2.59995 0.00000 -0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 0.00000 -0.00000 0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 0.00000 -0.00000 0.00000 0.00000 2.19130 R16 2.93563 0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 -0.00000 0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 -0.00000 -0.00000 0.00000 0.00000 2.06056 R22 2.05695 -0.00000 -0.00000 0.00000 -0.00000 2.05695 R23 2.05124 -0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 -0.00000 -0.00000 0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 -0.00000 0.00000 2.05687 R29 2.60849 -0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 0.00000 -0.00000 0.00000 0.00000 2.62328 R31 2.04019 0.00000 0.00000 -0.00000 0.00000 2.04019 R32 2.58625 -0.00000 -0.00000 0.00000 -0.00000 2.58625 R33 2.77127 0.00000 -0.00000 0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 -0.00000 0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 -0.00000 0.00000 -0.00000 2.03880 R36 2.61175 0.00000 0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 0.00000 -0.00000 0.00000 -0.00000 2.64398 R41 2.64324 0.00000 -0.00000 0.00000 0.00000 2.64324 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 -0.00000 0.00000 -0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 0.00000 0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 0.00000 0.00000 -0.00000 0.00000 2.04011 R47 2.64378 -0.00000 -0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 -0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 0.00000 -0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 -0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 0.00000 0.00000 0.00000 0.00000 1.56033 A2 1.86440 0.00000 0.00000 -0.00000 -0.00000 1.86440 A3 2.09306 -0.00000 -0.00000 0.00000 0.00000 2.09306 A4 1.91285 -0.00000 -0.00000 -0.00000 -0.00000 1.91285 A5 2.26836 0.00000 0.00000 0.00000 0.00000 2.26836 A6 1.95327 -0.00000 -0.00000 0.00000 0.00000 1.95327 A7 1.79047 0.00000 0.00000 -0.00000 0.00000 1.79047 A8 1.79172 -0.00000 0.00000 -0.00000 -0.00000 1.79172 A9 1.87203 -0.00000 0.00000 0.00000 0.00000 1.87203 A10 1.89699 -0.00000 -0.00000 -0.00000 -0.00000 1.89699 A11 1.92939 0.00000 -0.00000 -0.00000 -0.00000 1.92939 A12 1.92145 0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91219 -0.00000 -0.00000 0.00000 -0.00000 1.91219 A14 1.93088 0.00000 0.00000 0.00000 0.00000 1.93088 A15 1.93906 -0.00000 -0.00000 0.00000 0.00000 1.93906 A16 1.94826 0.00000 0.00000 0.00000 0.00000 1.94826 A17 1.85396 0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92373 -0.00000 -0.00000 0.00000 0.00000 1.92373 A19 1.91261 0.00000 -0.00000 -0.00000 -0.00000 1.91261 A20 1.88394 -0.00000 0.00000 -0.00000 -0.00000 1.88394 A21 1.92835 -0.00000 -0.00000 -0.00000 -0.00000 1.92835 A22 1.90162 0.00000 -0.00000 0.00000 0.00000 1.90162 A23 1.88101 0.00000 0.00000 0.00000 0.00000 1.88101 A24 1.89126 0.00000 -0.00000 -0.00000 -0.00000 1.89125 A25 1.95427 0.00000 0.00000 -0.00000 0.00000 1.95427 A26 1.90673 -0.00000 0.00000 0.00000 0.00000 1.90673 A27 2.13819 0.00000 -0.00000 0.00000 0.00000 2.13819 A28 2.11118 0.00000 0.00000 -0.00000 -0.00000 2.11118 A29 2.03382 -0.00000 -0.00000 0.00000 -0.00000 2.03382 A30 1.91725 -0.00000 -0.00000 -0.00000 -0.00000 1.91725 A31 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 A32 1.92164 -0.00000 -0.00000 0.00000 0.00000 1.92164 A33 1.90154 0.00000 0.00000 -0.00000 -0.00000 1.90154 A34 1.89801 0.00000 -0.00000 0.00000 0.00000 1.89801 A35 1.89487 0.00000 -0.00000 -0.00000 -0.00000 1.89487 A36 1.98688 -0.00000 -0.00000 0.00000 -0.00000 1.98688 A37 2.11701 0.00000 0.00000 -0.00000 0.00000 2.11701 A38 2.17928 0.00000 -0.00000 0.00000 -0.00000 2.17928 A39 2.07532 -0.00000 -0.00000 0.00000 -0.00000 2.07532 A40 2.04815 -0.00000 0.00000 -0.00000 0.00000 2.04815 A41 2.15969 0.00000 0.00000 -0.00000 0.00000 2.15969 A42 2.12927 -0.00000 -0.00000 0.00000 0.00000 2.12927 A43 2.06007 0.00000 0.00000 -0.00000 -0.00000 2.06007 A44 2.09382 -0.00000 -0.00000 0.00000 0.00000 2.09382 A45 2.00006 0.00000 0.00000 -0.00000 0.00000 2.00006 A46 2.07577 -0.00000 -0.00000 -0.00000 -0.00000 2.07577 A47 2.20735 0.00000 0.00000 0.00000 0.00000 2.20735 A48 2.04396 0.00000 -0.00000 0.00000 -0.00000 2.04396 A49 2.11342 -0.00000 0.00000 -0.00000 -0.00000 2.11342 A50 2.12580 0.00000 0.00000 0.00000 0.00000 2.12580 A51 2.06677 -0.00000 0.00000 -0.00000 -0.00000 2.06677 A52 2.12228 0.00000 -0.00000 0.00000 0.00000 2.12228 A53 2.09413 0.00000 0.00000 -0.00000 -0.00000 2.09413 A54 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A55 2.14138 -0.00000 -0.00000 0.00000 -0.00000 2.14138 A56 2.21589 -0.00000 0.00000 -0.00000 -0.00000 2.21589 A57 1.92422 0.00000 -0.00000 -0.00000 -0.00000 1.92422 A58 2.10740 -0.00000 0.00000 0.00000 0.00000 2.10740 A59 2.25156 -0.00000 -0.00000 -0.00000 -0.00000 2.25156 A60 2.06724 0.00000 0.00000 -0.00000 0.00000 2.06724 A61 2.08310 -0.00000 -0.00000 0.00000 -0.00000 2.08310 A62 2.13285 -0.00000 0.00000 0.00000 0.00000 2.13285 A63 2.12396 0.00000 0.00000 0.00000 0.00000 2.12396 A64 2.08457 0.00000 -0.00000 -0.00000 -0.00000 2.08457 A65 2.07466 -0.00000 0.00000 -0.00000 0.00000 2.07466 A66 2.00363 -0.00000 -0.00000 0.00000 0.00000 2.00363 A67 2.12317 0.00000 0.00000 -0.00000 0.00000 2.12317 A68 2.15637 0.00000 -0.00000 -0.00000 -0.00000 2.15637 A69 2.10857 0.00000 -0.00000 -0.00000 -0.00000 2.10857 A70 2.09974 -0.00000 -0.00000 -0.00000 -0.00000 2.09974 A71 2.07486 0.00000 0.00000 0.00000 0.00000 2.07486 A72 2.10908 -0.00000 -0.00000 -0.00000 -0.00000 2.10908 A73 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D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13903 -0.00000 -0.00000 0.00000 -0.00000 3.13903 D120 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D122 3.14076 -0.00000 -0.00000 0.00000 0.00000 3.14076 D123 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 -0.00000 -0.00000 0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.008489D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747129 -1.563770 2.599347 2 9 0 -3.557640 -0.956625 1.729430 3 9 0 -6.923131 -0.957276 -1.513401 4 8 0 -0.782905 0.324094 -1.209761 5 7 0 -2.191447 1.985873 0.816348 6 7 0 1.565468 -1.040961 0.233165 7 7 0 -1.983731 2.729473 -0.291355 8 7 0 -3.807506 3.454269 0.812071 9 7 0 8.668239 0.759148 -1.745505 10 6 0 -1.504159 -0.181152 -0.113050 11 6 0 -0.862871 -1.542494 0.272653 12 6 0 -1.381601 0.814054 1.060325 13 6 0 -2.968662 -0.393862 -0.487144 14 6 0 -0.774668 -2.470208 -0.935772 15 6 0 0.493709 -1.360423 0.886706 16 6 0 -3.929640 -0.773784 0.442630 17 6 0 -3.407237 -0.212303 -1.795935 18 6 0 2.658688 -0.932241 1.061395 19 6 0 -5.260512 -0.969857 0.133250 20 6 0 -4.733914 -0.398497 -2.159670 21 6 0 -3.287268 2.421188 1.450471 22 6 0 2.399402 -1.179310 2.382287 23 6 0 -5.637026 -0.774495 -1.183373 24 6 0 3.956222 -0.572928 0.480102 25 6 0 -2.977924 3.597059 -0.246069 26 6 0 5.120887 -0.526486 1.254036 27 6 0 4.038284 -0.268083 -0.882549 28 6 0 6.333160 -0.183561 0.688090 29 6 0 5.245840 0.075456 -1.460245 30 6 0 6.401980 0.119874 -0.675901 31 6 0 7.652168 0.472713 -1.265721 32 1 0 -1.515926 -1.984388 1.025792 33 1 0 -0.339408 1.116156 1.146259 34 1 0 -1.705984 0.376725 1.999348 35 1 0 -0.102078 -2.047181 -1.677551 36 1 0 -1.756506 -2.606810 -1.385842 37 1 0 -0.393716 -3.443800 -0.632936 38 1 0 -1.027712 1.260006 -1.300209 39 1 0 -2.679611 0.076305 -2.539471 40 1 0 -5.971671 -1.260275 0.890817 41 1 0 -5.066802 -0.256779 -3.176834 42 1 0 -3.654543 1.967356 2.355633 43 1 0 3.074138 -1.158213 3.220543 44 1 0 -3.100059 4.356497 -0.999999 45 1 0 5.085378 -0.764312 2.307555 46 1 0 3.139047 -0.304005 -1.478846 47 1 0 7.227471 -0.151334 1.293098 48 1 0 5.300248 0.309985 -2.513432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433555 0.000000 3 F 8.724415 4.673594 0.000000 4 O 4.518223 4.240076 6.279848 0.000000 5 N 4.941081 3.370237 6.039759 2.975000 0.000000 6 N 2.557699 5.337804 8.666822 3.075755 4.859654 7 N 5.851982 4.488661 6.283565 2.841004 1.350219 8 N 7.008550 4.512202 5.880193 4.799377 2.183541 9 N 9.328326 12.825411 15.687282 9.476308 11.225005 10 C 3.786426 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118850 6.345016 2.384973 3.809212 12 C 3.543180 2.884121 6.361622 2.398289 1.445177 13 C 4.970132 2.361524 4.124132 2.411467 2.822463 14 C 3.954057 4.139947 6.358161 2.807714 4.993380 15 C 1.743189 4.157723 7.805931 2.976998 4.291004 16 C 5.210342 1.351913 3.580603 3.719902 3.282786 17 C 6.197074 3.606222 3.605042 2.741977 3.624107 18 C 2.533414 6.252167 9.921767 4.310579 5.665620 19 C 6.521205 2.334039 2.340068 4.850459 4.315336 20 C 7.351729 4.101246 2.350015 4.127340 4.583235 21 C 5.785858 3.400079 5.780835 4.212656 1.338818 22 C 1.710243 5.996846 10.106202 5.028928 5.791930 23 C 7.462530 3.583495 1.340296 4.976956 4.846703 24 C 3.971303 7.626675 11.067164 5.110735 6.667411 25 C 6.971840 4.997470 6.157333 4.056983 2.084033 26 C 4.692076 8.702175 12.365381 6.453568 7.744272 27 C 4.963276 8.061922 11.001163 4.868429 6.839307 28 C 6.063137 9.975467 13.460106 7.382271 8.797262 29 C 6.277400 9.420217 12.212831 6.039067 8.009108 30 C 6.748278 10.302354 13.394785 7.207585 8.919403 31 C 8.171020 11.690754 14.647374 8.436567 10.174548 32 H 2.788263 2.391652 6.061380 3.296075 4.032762 33 H 3.236361 3.872148 7.397184 2.524854 2.072510 34 H 3.184852 2.297675 6.429432 3.339645 2.055364 35 H 4.387106 4.973705 6.909531 2.511035 5.181749 36 H 4.820566 3.958802 5.425058 3.093396 5.111904 37 H 3.909436 4.666607 7.042108 3.831608 5.900306 38 H 5.131306 4.526887 6.302203 0.971618 2.522098 39 H 6.390606 4.478995 4.486488 2.329597 3.891821 40 H 6.939269 2.573523 2.603335 5.817727 4.983284 41 H 8.299053 5.180616 2.589144 4.749585 5.407648 42 H 5.648270 2.991853 5.848637 4.864016 2.123768 43 H 2.442404 6.800334 11.063273 6.058186 6.587247 44 H 7.925005 5.990695 6.566250 4.655478 3.121625 45 H 4.420937 8.664466 12.603223 6.927690 7.920821 46 H 4.892846 7.454164 10.083421 3.981032 6.239040 47 H 6.759889 10.823932 14.448720 8.405739 9.670107 48 H 7.098054 9.902947 12.329519 6.221295 8.367888 6 7 8 9 10 6 N 0.000000 7 N 5.204624 0.000000 8 N 7.029301 2.251451 0.000000 9 N 7.589789 10.929831 13.017262 0.000000 10 C 3.206516 2.955253 4.401993 10.345373 0.000000 11 C 2.479903 4.452431 5.824903 10.010623 1.553470 12 C 3.579174 2.420420 3.594076 10.434317 1.543458 13 C 4.636369 3.280799 4.147256 11.761394 1.526422 14 C 2.980838 5.377154 6.881314 10.012637 2.539450 15 C 1.295314 4.924712 6.456569 8.845567 2.526196 16 C 5.505585 4.074077 4.245920 12.878057 2.557920 17 C 5.434309 3.597802 4.517263 12.114593 2.540626 18 C 1.375832 6.065487 7.817627 6.845012 4.390073 19 C 6.827081 4.960103 4.705838 14.160836 3.846155 20 C 6.769093 4.564899 4.953108 13.458431 3.829779 21 C 6.084188 2.197318 1.321159 12.486424 3.520830 22 C 2.309396 6.452814 7.903249 7.752071 4.739284 23 C 7.345305 5.140044 5.021094 14.398218 4.310249 24 C 2.448620 6.839887 8.752371 5.378741 5.506458 25 C 6.510246 1.320293 1.352130 12.080362 4.057653 26 C 3.734684 7.966499 9.785599 4.820146 6.773433 27 C 2.820812 6.752742 8.847829 4.820413 5.596281 28 C 4.865489 8.866553 10.774149 3.501954 7.878159 29 C 4.202281 7.789533 9.926877 3.501660 6.887907 30 C 5.056263 8.790793 10.842780 2.586243 7.931863 31 C 6.448704 9.944491 12.022106 1.159586 9.251729 32 H 3.318629 4.916727 5.905591 10.905241 2.132782 33 H 3.019180 2.715387 4.195969 9.467178 2.150700 34 H 3.978898 3.295434 3.911176 11.036062 2.194125 35 H 2.728374 5.317761 7.084799 9.208613 2.809904 36 H 4.013549 5.452105 6.765657 10.960581 2.750908 37 H 3.219032 6.383896 7.831051 10.050951 3.485432 38 H 3.790813 2.022645 4.123564 9.719085 1.926988 39 H 5.191964 3.546487 4.890360 11.396068 2.708411 40 H 7.568954 5.763617 5.188134 15.011836 4.704352 41 H 7.498669 5.171945 5.591876 13.846738 4.699460 42 H 6.387750 3.221642 2.148695 13.043391 3.915946 43 H 3.348770 7.282141 8.627442 7.722167 5.747025 44 H 7.240192 2.096561 2.144317 12.328403 4.891199 45 H 4.095045 8.302601 9.955716 5.620064 7.044245 46 H 2.439311 6.070830 8.223596 5.636787 4.841471 47 H 5.828651 9.780378 11.619057 3.483948 8.844178 48 H 4.828814 7.990489 10.192973 3.483507 7.232081 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053864 0.000000 15 C 1.500173 2.876678 3.848340 2.482304 0.000000 16 C 3.166209 3.065172 1.390071 3.838189 4.484123 17 C 3.538681 3.648949 1.392209 3.573294 4.871563 18 C 3.660040 4.401531 5.861305 4.259337 2.213818 19 C 4.436958 4.368954 2.443201 4.849397 5.816468 20 C 4.712738 4.803816 2.431764 4.633091 6.126479 21 C 4.793301 2.523224 3.432254 5.994419 5.377192 22 C 3.901907 4.474043 6.137318 4.769765 2.429245 23 C 5.049990 5.066193 2.783843 5.155509 6.497265 24 C 4.920036 5.545515 6.994402 5.290151 3.574140 25 C 5.581893 3.464106 3.998206 6.491667 6.157275 26 C 6.148230 6.642056 8.275874 6.582619 4.716053 27 C 5.194221 5.858407 7.019221 5.293080 4.109439 28 C 7.334994 7.787896 9.378129 7.641132 5.960171 29 C 6.552636 7.128939 8.285242 6.557591 5.491146 30 C 7.512741 8.005030 9.386613 7.634156 6.288139 31 C 8.884454 9.334665 10.684529 8.932033 7.696549 32 H 1.090399 2.801877 2.632335 2.152491 2.108864 33 H 2.847038 1.088493 3.444000 4.169690 2.625814 34 H 2.715828 1.085470 2.893234 4.193722 3.015677 35 H 2.153325 4.161707 3.516794 1.086999 2.720664 36 H 2.163783 4.222156 2.678455 1.088682 3.432408 37 H 2.157582 4.687469 3.994211 1.088447 2.727140 38 H 3.217930 2.428216 2.676498 3.756506 3.736839 39 H 3.718750 3.897131 2.125242 3.561655 4.885984 40 H 5.153797 5.039873 3.415774 5.639965 6.466157 41 H 5.587939 5.716722 3.414003 5.323911 6.974932 42 H 4.944824 2.859055 3.758611 6.230489 5.517232 43 H 4.933332 5.330102 7.130681 5.814602 3.485154 44 H 6.436051 4.443752 4.779769 7.212174 7.011276 45 H 6.334671 6.772639 8.533179 6.911540 4.843303 46 H 4.540589 5.304121 6.188348 4.506055 3.702657 47 H 8.272258 8.666156 10.353222 8.624342 6.853510 48 H 7.012702 7.594270 8.542607 6.864626 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619217 6.743744 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081503 2.420999 0.000000 21 C 3.411191 4.181964 6.837488 4.138593 4.803803 22 C 6.632005 7.218705 1.368586 7.986008 8.492540 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888509 7.715629 1.466494 9.231796 9.083902 25 C 4.525962 4.134928 7.348156 5.119649 4.765484 26 C 9.090190 9.062556 2.502832 10.451133 10.430094 27 C 8.093185 7.501544 2.474532 9.380402 8.865636 28 C 10.282688 10.052190 3.768504 11.633544 11.429613 29 C 9.409122 8.664366 3.750664 10.677797 10.015454 30 C 10.430346 9.878540 4.258801 11.741208 11.246262 31 C 11.773295 11.093277 5.685438 13.068107 12.448822 32 H 2.762545 3.831382 4.305309 3.980933 4.797672 33 H 4.117855 4.453413 3.632040 5.440120 5.703948 34 H 2.948167 4.200642 4.652258 4.234416 5.202572 35 H 4.557076 3.782177 4.045583 5.572169 4.940091 36 H 3.380208 2.937133 5.318561 4.155155 3.786874 37 H 4.559450 4.569075 4.300681 5.512997 5.517436 38 H 3.949047 2.841756 4.896188 4.994366 4.150330 39 H 3.343374 1.079620 6.517733 3.859914 2.142392 40 H 2.146494 3.859172 8.638275 1.078888 3.402966 41 H 3.828962 2.159402 8.837535 3.391557 1.079593 42 H 3.353968 4.695486 7.066795 4.018127 5.210591 43 H 7.544368 8.250335 2.210335 8.890065 9.512599 44 H 5.393437 4.647774 8.085991 5.858486 5.159873 45 H 9.205899 9.448166 2.733119 10.573897 10.793906 46 H 7.340238 6.554600 2.660498 8.578741 7.902908 47 H 11.206777 11.074423 4.640827 12.568410 12.452205 48 H 9.752112 8.752593 4.615231 10.962326 10.065362 21 22 23 24 25 21 C 0.000000 22 C 6.794857 0.000000 23 C 4.761396 8.801249 0.000000 24 C 7.897752 2.531738 9.738491 0.000000 25 C 2.087250 7.657518 5.201908 8.123946 0.000000 26 C 8.912038 3.017550 11.033366 1.399133 9.211116 27 C 8.144868 3.765027 9.693224 1.398743 8.035645 28 C 9.995927 4.397303 12.130001 2.417581 10.092671 29 C 9.316043 4.943855 10.919517 2.418359 9.028079 30 C 10.183272 5.202022 12.082843 2.792499 10.012900 31 C 11.438772 6.605202 13.347846 4.219155 11.126548 32 H 4.767295 4.221140 4.829878 5.677535 5.908267 33 H 3.238136 3.781271 6.088227 4.663605 3.880105 34 H 2.642262 4.407049 5.187303 5.938900 4.126775 35 H 6.316350 4.846946 5.700842 4.826871 6.494388 36 H 5.972325 5.788620 4.296139 6.344579 6.424868 37 H 6.863767 4.692653 5.909354 5.329420 7.510092 38 H 3.744353 5.590720 5.039705 5.600781 3.221235 39 H 4.667693 7.183081 3.362910 7.319400 4.212409 40 H 4.590468 8.503288 2.156440 9.960131 5.817965 41 H 5.634732 9.354095 2.137071 9.741052 5.273032 42 H 1.077113 6.822937 4.896177 8.239806 3.143660 43 H 7.510842 1.076284 9.768629 2.937797 8.441414 44 H 3.128142 8.504651 5.726858 8.733901 1.077067 45 H 8.999066 2.718874 11.276375 2.156665 9.516269 46 H 7.570013 4.027603 8.793641 2.139527 7.359033 47 H 10.826004 5.055029 13.115507 3.397024 10.980417 48 H 9.690982 5.882260 11.071095 3.398115 9.190970 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446643 1.426657 32 H 6.798886 6.118555 8.060097 7.492985 8.367611 33 H 5.703044 5.019599 6.813395 6.250754 7.054018 34 H 6.926575 6.458926 8.164628 7.770933 8.541781 35 H 6.179488 4.576004 7.105042 5.757867 6.928362 36 H 7.654752 6.269174 8.695747 7.498862 8.631322 37 H 6.517839 5.458032 7.591121 6.698821 7.673533 38 H 6.893546 5.307901 7.760132 6.386409 7.542545 39 H 8.694931 6.927779 9.576780 7.998595 9.270928 40 H 11.122734 10.214131 12.353513 11.538814 12.548572 41 H 11.112801 9.389700 12.037530 10.459811 11.744339 42 H 9.189175 8.640752 10.351877 9.866967 10.664757 43 H 2.907819 4.307815 4.240812 5.305469 5.281128 44 H 9.823855 8.506261 10.604121 9.391122 10.408783 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141610 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372392 3.318446 0.000000 34 H 9.911856 2.561014 1.772582 0.000000 35 H 8.163810 3.051389 4.246991 4.686942 0.000000 36 H 9.900557 2.502252 4.720189 4.512599 1.770709 37 H 8.970827 2.478026 4.895067 4.821553 1.768282 38 H 8.715579 4.021781 2.545518 3.482429 3.454948 39 H 10.417545 4.279220 4.488034 4.651782 3.449026 40 H 13.901902 4.516218 6.118420 4.701563 6.455065 41 H 12.882418 5.766751 6.551515 6.203974 5.486517 42 H 11.966197 4.685983 3.630047 2.540458 6.708434 43 H 6.613988 5.154434 4.596489 5.166907 5.905077 44 H 11.435242 6.842523 4.767329 5.174757 7.103102 45 H 4.570223 6.834377 5.857736 6.893443 6.666072 46 H 4.584427 5.546681 4.583414 6.002962 3.685516 47 H 2.667837 8.937479 7.673705 8.976873 8.132728 48 H 2.667356 8.015640 6.771187 8.334082 5.953155 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935828 4.793015 0.000000 39 H 3.063020 4.609917 2.380271 0.000000 40 H 4.976340 6.180873 5.966167 4.938723 0.000000 41 H 4.437156 6.202116 4.704956 2.493162 4.286208 42 H 6.206785 6.988930 4.556947 5.337471 4.234662 43 H 6.830252 5.665617 6.565833 8.234527 9.341558 44 H 7.102229 8.264602 3.738048 4.568018 6.585550 45 H 7.990454 6.771012 7.381307 9.192136 11.158470 46 H 5.410914 4.801488 4.454202 5.926748 9.462290 47 H 9.691126 8.522466 8.767278 10.625003 13.251752 48 H 7.718609 7.074489 6.512874 7.983323 11.879007 41 42 43 44 45 41 H 0.000000 42 H 6.127760 0.000000 43 H 10.392975 7.469431 0.000000 44 H 5.467084 4.156406 9.292239 0.000000 45 H 11.550016 9.156994 2.243610 10.206075 0.000000 46 H 8.379817 8.124972 4.776834 7.802308 4.282164 47 H 13.082070 11.137147 4.688179 11.499422 2.448148 48 H 10.403704 10.326808 6.323736 9.446158 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901103 0.0620181 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3309368959 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2911214197 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 194. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3633 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 194. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 3314 2778. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 -0.000003276 -0.000002002 2 9 0.000000401 -0.000003321 -0.000000840 3 9 0.000000110 0.000000046 -0.000000528 4 8 -0.000000219 0.000001362 0.000000647 5 7 -0.000000565 -0.000001695 0.000002972 6 7 0.000000241 0.000000120 -0.000001369 7 7 -0.000000818 -0.000000143 0.000003910 8 7 -0.000000971 -0.000002230 0.000005112 9 7 -0.000000420 0.000004765 0.000000389 10 6 0.000000020 -0.000000264 -0.000000004 11 6 0.000000446 -0.000000630 -0.000001838 12 6 -0.000000154 -0.000001840 0.000001337 13 6 0.000000031 -0.000000200 -0.000000132 14 6 0.000000593 0.000001030 -0.000003085 15 6 0.000000471 -0.000001023 -0.000001763 16 6 0.000000261 -0.000001707 -0.000000531 17 6 -0.000000138 0.000001418 0.000000138 18 6 0.000000340 -0.000000677 -0.000001389 19 6 0.000000249 -0.000001680 -0.000000683 20 6 -0.000000082 0.000001531 0.000000021 21 6 -0.000000599 -0.000002843 0.000003690 22 6 0.000000517 -0.000002482 -0.000001639 23 6 0.000000070 -0.000000029 -0.000000427 24 6 0.000000195 0.000000475 -0.000000970 25 6 -0.000000994 -0.000000543 0.000005155 26 6 0.000000200 -0.000000227 -0.000001012 27 6 -0.000000039 0.000002310 -0.000000584 28 6 0.000000064 0.000000854 -0.000000596 29 6 -0.000000243 0.000003417 -0.000000256 30 6 -0.000000138 0.000002708 -0.000000294 31 6 -0.000000165 0.000003882 0.000000031 32 1 0.000000619 -0.000001799 -0.000002376 33 1 -0.000000245 -0.000001624 0.000001648 34 1 0.000000034 -0.000003146 0.000000785 35 1 0.000000405 0.000002195 -0.000002585 36 1 0.000000594 0.000001343 -0.000003182 37 1 0.000000889 0.000000727 -0.000004421 38 1 -0.000000501 0.000001433 0.000001902 39 1 -0.000000279 0.000002613 0.000000479 40 1 0.000000405 -0.000002888 -0.000001013 41 1 -0.000000239 0.000002787 0.000000240 42 1 -0.000000367 -0.000004165 0.000003058 43 1 0.000000590 -0.000003419 -0.000001670 44 1 -0.000001356 0.000000453 0.000006203 45 1 0.000000397 -0.000001632 -0.000001345 46 1 -0.000000064 0.000002848 -0.000000548 47 1 0.000000148 0.000000326 -0.000000699 48 1 -0.000000334 0.000004838 0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006203 RMS 0.000001817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000097 RMS 0.000000015 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= 3.87D-11 DEPred=-1.01D-11 R=-3.83D+00 Trust test=-3.83D+00 RLast= 4.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00084 0.00235 0.00288 0.00388 0.00634 Eigenvalues --- 0.00796 0.00989 0.01278 0.01431 0.01607 Eigenvalues --- 0.01739 0.01872 0.01943 0.02119 0.02122 Eigenvalues --- 0.02180 0.02184 0.02197 0.02228 0.02232 Eigenvalues --- 0.02240 0.02243 0.02256 0.02274 0.02285 Eigenvalues --- 0.02299 0.02316 0.02320 0.02333 0.02478 Eigenvalues --- 0.02528 0.02544 0.03158 0.03491 0.03985 Eigenvalues --- 0.04937 0.05165 0.05232 0.05353 0.05581 Eigenvalues --- 0.05673 0.05747 0.06028 0.06523 0.06696 Eigenvalues --- 0.07678 0.08246 0.08584 0.09384 0.12673 Eigenvalues --- 0.14744 0.15488 0.15595 0.15985 0.15996 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16016 Eigenvalues --- 0.16027 0.16053 0.16082 0.16537 0.17211 Eigenvalues --- 0.18174 0.19641 0.20797 0.21899 0.22224 Eigenvalues --- 0.22582 0.22870 0.23158 0.23951 0.24049 Eigenvalues --- 0.24297 0.24424 0.24712 0.24975 0.25100 Eigenvalues --- 0.25223 0.25846 0.26481 0.27260 0.28035 Eigenvalues --- 0.28656 0.29524 0.30081 0.30367 0.32231 Eigenvalues --- 0.32644 0.33223 0.33921 0.34723 0.34957 Eigenvalues --- 0.34991 0.35061 0.35309 0.35502 0.35900 Eigenvalues --- 0.35935 0.35956 0.36004 0.36029 0.36075 Eigenvalues --- 0.36154 0.36318 0.36449 0.36520 0.36892 Eigenvalues --- 0.37625 0.41801 0.42079 0.42444 0.43013 Eigenvalues --- 0.43558 0.45035 0.45501 0.46378 0.46798 Eigenvalues --- 0.47041 0.47477 0.47937 0.48176 0.48366 Eigenvalues --- 0.48604 0.49852 0.49935 0.51685 0.52603 Eigenvalues --- 0.53545 0.53872 0.56039 0.57412 0.62200 Eigenvalues --- 0.65496 0.66955 1.28834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-2.31560309D-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: 0.82554 0.17446 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 0.00000 -0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 -0.00000 0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 -0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 -0.00000 0.00000 -0.00000 0.00000 1.83609 R7 2.55154 0.00000 0.00000 -0.00000 0.00000 2.55154 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 -0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 -0.00000 -0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 -0.00000 -0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 -0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 -0.00000 -0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 -0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 -0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 0.00000 -0.00000 0.00000 -0.00000 2.05124 R24 2.62685 -0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 -0.00000 -0.00000 0.00000 0.00000 2.05413 R27 2.05731 -0.00000 -0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 0.00000 -0.00000 0.00000 0.00000 2.60849 R30 2.62328 -0.00000 -0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.641458D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563769 2.599347 2 9 0 -3.557640 -0.956628 1.729429 3 9 0 -6.923131 -0.957276 -1.513401 4 8 0 -0.782905 0.324095 -1.209761 5 7 0 -2.191448 1.985873 0.816349 6 7 0 1.565468 -1.040961 0.233165 7 7 0 -1.983732 2.729474 -0.291353 8 7 0 -3.807508 3.454268 0.812073 9 7 0 8.668240 0.759145 -1.745505 10 6 0 -1.504159 -0.181151 -0.113050 11 6 0 -0.862870 -1.542494 0.272652 12 6 0 -1.381601 0.814054 1.060326 13 6 0 -2.968662 -0.393862 -0.487144 14 6 0 -0.774668 -2.470206 -0.935773 15 6 0 0.493709 -1.360423 0.886706 16 6 0 -3.929640 -0.773785 0.442630 17 6 0 -3.407237 -0.212302 -1.795935 18 6 0 2.658688 -0.932240 1.061395 19 6 0 -5.260512 -0.969858 0.133249 20 6 0 -4.733914 -0.398496 -2.159670 21 6 0 -3.287269 2.421187 1.450473 22 6 0 2.399402 -1.179309 2.382287 23 6 0 -5.637026 -0.774495 -1.183373 24 6 0 3.956223 -0.572928 0.480102 25 6 0 -2.977925 3.597059 -0.246067 26 6 0 5.120886 -0.526482 1.254036 27 6 0 4.038285 -0.268087 -0.882550 28 6 0 6.333159 -0.183558 0.688091 29 6 0 5.245842 0.075451 -1.460246 30 6 0 6.401981 0.119873 -0.675901 31 6 0 7.652169 0.472710 -1.265721 32 1 0 -1.515926 -1.984388 1.025791 33 1 0 -0.339409 1.116157 1.146260 34 1 0 -1.705985 0.376725 1.999348 35 1 0 -0.102077 -2.047179 -1.677552 36 1 0 -1.756505 -2.606809 -1.385844 37 1 0 -0.393716 -3.443799 -0.632937 38 1 0 -1.027712 1.260007 -1.300208 39 1 0 -2.679612 0.076308 -2.539471 40 1 0 -5.971671 -1.260277 0.890817 41 1 0 -5.066802 -0.256777 -3.176834 42 1 0 -3.654544 1.967354 2.355634 43 1 0 3.074138 -1.158212 3.220543 44 1 0 -3.100060 4.356497 -0.999997 45 1 0 5.085376 -0.764305 2.307557 46 1 0 3.139048 -0.304012 -1.478849 47 1 0 7.227470 -0.151328 1.293100 48 1 0 5.300251 0.309976 -2.513434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433555 0.000000 3 F 8.724415 4.673594 0.000000 4 O 4.518222 4.240076 6.279848 0.000000 5 N 4.941080 3.370238 6.039759 2.975000 0.000000 6 N 2.557699 5.337804 8.666822 3.075755 4.859655 7 N 5.851981 4.488662 6.283565 2.841004 1.350219 8 N 7.008549 4.512203 5.880192 4.799377 2.183541 9 N 9.328327 12.825412 15.687283 9.476309 11.225008 10 C 3.786426 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118849 6.345016 2.384973 3.809213 12 C 3.543179 2.884121 6.361622 2.398289 1.445177 13 C 4.970132 2.361524 4.124132 2.411467 2.822463 14 C 3.954057 4.139947 6.358161 2.807714 4.993380 15 C 1.743190 4.157723 7.805931 2.976998 4.291004 16 C 5.210342 1.351913 3.580603 3.719902 3.282787 17 C 6.197073 3.606222 3.605042 2.741977 3.624106 18 C 2.533414 6.252167 9.921767 4.310579 5.665620 19 C 6.521205 2.334039 2.340068 4.850459 4.315336 20 C 7.351729 4.101246 2.350015 4.127340 4.583234 21 C 5.785857 3.400080 5.780835 4.212656 1.338818 22 C 1.710243 5.996845 10.106201 5.028927 5.791929 23 C 7.462530 3.583495 1.340296 4.976956 4.846703 24 C 3.971303 7.626675 11.067164 5.110735 6.667412 25 C 6.971839 4.997470 6.157333 4.056983 2.084033 26 C 4.692076 8.702174 12.365381 6.453567 7.744271 27 C 4.963276 8.061923 11.001164 4.868431 6.839311 28 C 6.063136 9.975466 13.460106 7.382271 8.797262 29 C 6.277400 9.420218 12.212832 6.039069 8.009113 30 C 6.748278 10.302355 13.394785 7.207586 8.919406 31 C 8.171021 11.690754 14.647375 8.436569 10.174550 32 H 2.788263 2.391651 6.061380 3.296074 4.032763 33 H 3.236360 3.872148 7.397184 2.524854 2.072510 34 H 3.184851 2.297675 6.429431 3.339645 2.055364 35 H 4.387106 4.973705 6.909531 2.511035 5.181749 36 H 4.820566 3.958802 5.425058 3.093396 5.111904 37 H 3.909437 4.666606 7.042108 3.831607 5.900306 38 H 5.131306 4.526887 6.302203 0.971618 2.522098 39 H 6.390606 4.478994 4.486488 2.329597 3.891821 40 H 6.939268 2.573523 2.603335 5.817727 4.983284 41 H 8.299053 5.180616 2.589144 4.749586 5.407648 42 H 5.648270 2.991854 5.848637 4.864016 2.123768 43 H 2.442404 6.800333 11.063273 6.058185 6.587247 44 H 7.925004 5.990696 6.566250 4.655478 3.121625 45 H 4.420936 8.664465 12.603222 6.927688 7.920818 46 H 4.892846 7.454166 10.083423 3.981036 6.239047 47 H 6.759889 10.823931 14.448720 8.405739 9.670105 48 H 7.098054 9.902949 12.329520 6.221298 8.367894 6 7 8 9 10 6 N 0.000000 7 N 5.204625 0.000000 8 N 7.029302 2.251452 0.000000 9 N 7.589789 10.929834 13.017265 0.000000 10 C 3.206516 2.955253 4.401993 10.345374 0.000000 11 C 2.479903 4.452431 5.824903 10.010623 1.553470 12 C 3.579175 2.420420 3.594076 10.434319 1.543458 13 C 4.636369 3.280800 4.147256 11.761395 1.526422 14 C 2.980838 5.377154 6.881314 10.012636 2.539450 15 C 1.295314 4.924712 6.456569 8.845568 2.526196 16 C 5.505585 4.074077 4.245920 12.878058 2.557919 17 C 5.434309 3.597802 4.517262 12.114595 2.540626 18 C 1.375832 6.065488 7.817628 6.845012 4.390074 19 C 6.827081 4.960104 4.705839 14.160837 3.846155 20 C 6.769094 4.564899 4.953108 13.458432 3.829779 21 C 6.084189 2.197318 1.321159 12.486427 3.520831 22 C 2.309396 6.452813 7.903248 7.752071 4.739284 23 C 7.345305 5.140044 5.021094 14.398219 4.310249 24 C 2.448620 6.839888 8.752372 5.378741 5.506458 25 C 6.510246 1.320293 1.352130 12.080366 4.057653 26 C 3.734684 7.966497 9.785598 4.820146 6.773433 27 C 2.820812 6.752746 8.847833 4.820413 5.596282 28 C 4.865489 8.866552 10.774149 3.501954 7.878159 29 C 4.202281 7.789537 9.926882 3.501660 6.887909 30 C 5.056263 8.790795 10.842782 2.586243 7.931864 31 C 6.448704 9.944494 12.022109 1.159586 9.251731 32 H 3.318629 4.916727 5.905591 10.905242 2.132782 33 H 3.019181 2.715387 4.195969 9.467181 2.150701 34 H 3.978899 3.295434 3.911176 11.036064 2.194125 35 H 2.728373 5.317761 7.084799 9.208612 2.809904 36 H 4.013548 5.452105 6.765656 10.960580 2.750908 37 H 3.219031 6.383896 7.831051 10.050949 3.485432 38 H 3.790814 2.022646 4.123564 9.719087 1.926988 39 H 5.191965 3.546487 4.890359 11.396069 2.708411 40 H 7.568954 5.763618 5.188134 15.011837 4.704352 41 H 7.498669 5.171945 5.591875 13.846740 4.699460 42 H 6.387751 3.221642 2.148695 13.043394 3.915946 43 H 3.348770 7.282140 8.627442 7.722167 5.747024 44 H 7.240193 2.096561 2.144317 12.328407 4.891199 45 H 4.095045 8.302597 9.955713 5.620064 7.044244 46 H 2.439311 6.070837 8.223603 5.636787 4.841474 47 H 5.828651 9.780376 11.619055 3.483949 8.844178 48 H 4.828814 7.990496 10.192980 3.483507 7.232084 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053864 0.000000 15 C 1.500173 2.876679 3.848340 2.482303 0.000000 16 C 3.166209 3.065172 1.390071 3.838188 4.484123 17 C 3.538681 3.648949 1.392209 3.573294 4.871563 18 C 3.660040 4.401532 5.861305 4.259337 2.213818 19 C 4.436958 4.368954 2.443201 4.849397 5.816468 20 C 4.712738 4.803816 2.431764 4.633091 6.126479 21 C 4.793301 2.523224 3.432254 5.994419 5.377192 22 C 3.901907 4.474043 6.137318 4.769765 2.429245 23 C 5.049990 5.066193 2.783843 5.155509 6.497265 24 C 4.920036 5.545516 6.994402 5.290150 3.574140 25 C 5.581893 3.464106 3.998206 6.491667 6.157275 26 C 6.148230 6.642056 8.275874 6.582620 4.716053 27 C 5.194221 5.858410 7.019223 5.293079 4.109439 28 C 7.334994 7.787896 9.378128 7.641132 5.960171 29 C 6.552636 7.128942 8.285244 6.557589 5.491146 30 C 7.512741 8.005031 9.386613 7.634156 6.288139 31 C 8.884454 9.334667 10.684530 8.932032 7.696549 32 H 1.090399 2.801877 2.632335 2.152491 2.108864 33 H 2.847038 1.088493 3.444000 4.169690 2.625814 34 H 2.715828 1.085470 2.893234 4.193722 3.015677 35 H 2.153325 4.161707 3.516794 1.086999 2.720664 36 H 2.163783 4.222155 2.678455 1.088682 3.432408 37 H 2.157582 4.687469 3.994211 1.088447 2.727140 38 H 3.217930 2.428216 2.676499 3.756506 3.736839 39 H 3.718750 3.897131 2.125242 3.561656 4.885984 40 H 5.153796 5.039873 3.415774 5.639965 6.466157 41 H 5.587939 5.716722 3.414003 5.323912 6.974932 42 H 4.944825 2.859055 3.758611 6.230489 5.517232 43 H 4.933332 5.330102 7.130681 5.814602 3.485154 44 H 6.436051 4.443752 4.779769 7.212174 7.011276 45 H 6.334671 6.772636 8.533178 6.911542 4.843303 46 H 4.540589 5.304126 6.188351 4.506052 3.702657 47 H 8.272258 8.666155 10.353222 8.624342 6.853510 48 H 7.012701 7.594274 8.542609 6.864624 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619217 6.743744 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081503 2.420999 0.000000 21 C 3.411192 4.181964 6.837489 4.138593 4.803803 22 C 6.632005 7.218705 1.368586 7.986008 8.492540 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888509 7.715629 1.466494 9.231796 9.083903 25 C 4.525962 4.134928 7.348157 5.119650 4.765483 26 C 9.090190 9.062556 2.502832 10.451132 10.430093 27 C 8.093186 7.501546 2.474532 9.380403 8.865637 28 C 10.282687 10.052190 3.768504 11.633543 11.429613 29 C 9.409123 8.664367 3.750664 10.677798 10.015455 30 C 10.430346 9.878541 4.258801 11.741209 11.246263 31 C 11.773296 11.093278 5.685438 13.068108 12.448823 32 H 2.762545 3.831382 4.305309 3.980933 4.797672 33 H 4.117855 4.453413 3.632040 5.440120 5.703948 34 H 2.948166 4.200641 4.652259 4.234416 5.202572 35 H 4.557076 3.782178 4.045583 5.572170 4.940092 36 H 3.380208 2.937133 5.318560 4.155155 3.786874 37 H 4.559449 4.569075 4.300681 5.512996 5.517436 38 H 3.949048 2.841756 4.896188 4.994366 4.150330 39 H 3.343374 1.079620 6.517733 3.859914 2.142392 40 H 2.146494 3.859172 8.638275 1.078888 3.402966 41 H 3.828962 2.159402 8.837535 3.391557 1.079593 42 H 3.353969 4.695486 7.066796 4.018127 5.210590 43 H 7.544368 8.250335 2.210335 8.890065 9.512599 44 H 5.393437 4.647774 8.085991 5.858486 5.159872 45 H 9.205898 9.448166 2.733119 10.573896 10.793905 46 H 7.340240 6.554602 2.660498 8.578743 7.902910 47 H 11.206776 11.074423 4.640827 12.568410 12.452205 48 H 9.752114 8.752595 4.615231 10.962327 10.065363 21 22 23 24 25 21 C 0.000000 22 C 6.794856 0.000000 23 C 4.761396 8.801249 0.000000 24 C 7.897753 2.531738 9.738491 0.000000 25 C 2.087250 7.657517 5.201908 8.123947 0.000000 26 C 8.912037 3.017550 11.033365 1.399133 9.211115 27 C 8.144872 3.765027 9.693225 1.398743 8.035650 28 C 9.995927 4.397303 12.130001 2.417581 10.092671 29 C 9.316047 4.943855 10.919519 2.418359 9.028084 30 C 10.183274 5.202022 12.082844 2.792499 10.012902 31 C 11.438774 6.605202 13.347847 4.219156 11.126551 32 H 4.767295 4.221140 4.829878 5.677535 5.908267 33 H 3.238136 3.781271 6.088227 4.663606 3.880105 34 H 2.642262 4.407049 5.187303 5.938901 4.126775 35 H 6.316350 4.846946 5.700842 4.826871 6.494388 36 H 5.972325 5.788620 4.296139 6.344579 6.424868 37 H 6.863767 4.692653 5.909354 5.329420 7.510092 38 H 3.744353 5.590719 5.039705 5.600782 3.221235 39 H 4.667692 7.183081 3.362910 7.319400 4.212408 40 H 4.590469 8.503287 2.156440 9.960131 5.817966 41 H 5.634731 9.354095 2.137071 9.741053 5.273031 42 H 1.077113 6.822936 4.896177 8.239808 3.143660 43 H 7.510841 1.076284 9.768629 2.937797 8.441413 44 H 3.128142 8.504650 5.726858 8.733902 1.077067 45 H 8.999063 2.718873 11.276374 2.156665 9.516266 46 H 7.570019 4.027603 8.793643 2.139527 7.359040 47 H 10.826002 5.055029 13.115507 3.397024 10.980415 48 H 9.690988 5.882260 11.071096 3.398115 9.190977 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798886 6.118555 8.060097 7.492984 8.367611 33 H 5.703043 5.019603 6.813394 6.250758 7.054020 34 H 6.926575 6.458929 8.164628 7.770936 8.541782 35 H 6.179488 4.576002 7.105042 5.757865 6.928361 36 H 7.654752 6.269172 8.695747 7.498861 8.631321 37 H 6.517840 5.458029 7.591122 6.698818 7.673532 38 H 6.893545 5.307904 7.760131 6.386412 7.542546 39 H 8.694931 6.927780 9.576781 7.998596 9.270929 40 H 11.122733 10.214132 12.353512 11.538815 12.548573 41 H 11.112801 9.389701 12.037530 10.459812 11.744340 42 H 9.189174 8.640756 10.351876 9.866971 10.664759 43 H 2.907818 4.307815 4.240812 5.305469 5.281128 44 H 9.823854 8.506265 10.604120 9.391127 10.408785 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141610 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372395 3.318446 0.000000 34 H 9.911858 2.561014 1.772582 0.000000 35 H 8.163809 3.051389 4.246991 4.686942 0.000000 36 H 9.900556 2.502253 4.720189 4.512599 1.770709 37 H 8.970826 2.478026 4.895067 4.821553 1.768282 38 H 8.715581 4.021781 2.545518 3.482430 3.454948 39 H 10.417546 4.279220 4.488034 4.651782 3.449027 40 H 13.901903 4.516217 6.118420 4.701563 6.455065 41 H 12.882419 5.766751 6.551514 6.203973 5.486518 42 H 11.966199 4.685984 3.630047 2.540458 6.708434 43 H 6.613988 5.154434 4.596488 5.166906 5.905077 44 H 11.435245 6.842523 4.767329 5.174757 7.103102 45 H 4.570224 6.834378 5.857733 6.893441 6.666073 46 H 4.584428 5.546681 4.583420 6.002966 3.685513 47 H 2.667837 8.937479 7.673704 8.976872 8.132729 48 H 2.667356 8.015640 6.771193 8.334086 5.953152 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935827 4.793015 0.000000 39 H 3.063020 4.609917 2.380271 0.000000 40 H 4.976340 6.180872 5.966167 4.938723 0.000000 41 H 4.437157 6.202117 4.704956 2.493162 4.286208 42 H 6.206785 6.988930 4.556947 5.337471 4.234663 43 H 6.830252 5.665618 6.565832 8.234527 9.341558 44 H 7.102228 8.264602 3.738048 4.568017 6.585550 45 H 7.990455 6.771015 7.381304 9.192135 11.158469 46 H 5.410911 4.801484 4.454207 5.926750 9.462292 47 H 9.691126 8.522467 8.767276 10.625002 13.251751 48 H 7.718607 7.074485 6.512879 7.983326 11.879008 41 42 43 44 45 41 H 0.000000 42 H 6.127759 0.000000 43 H 10.392975 7.469431 0.000000 44 H 5.467083 4.156406 9.292238 0.000000 45 H 11.550015 9.156991 2.243610 10.206071 0.000000 46 H 8.379819 8.124978 4.776835 7.802315 4.282164 47 H 13.082070 11.137146 4.688178 11.499419 2.448148 48 H 10.403706 10.326814 6.323736 9.446166 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901103 0.0620181 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3308960995 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2910806234 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3312 1614. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3633 238. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 2 cycles NFock= 2 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 0.000000565 -0.000003269 -0.000002000 2 9 0.000000390 -0.000003313 -0.000000827 3 9 0.000000121 0.000000048 -0.000000522 4 8 -0.000000239 0.000001382 0.000000645 5 7 -0.000000538 -0.000001693 0.000003000 6 7 0.000000181 0.000000099 -0.000001274 7 7 -0.000000835 -0.000000106 0.000003823 8 7 -0.000000913 -0.000002203 0.000005147 9 7 -0.000000354 0.000004800 0.000000351 10 6 0.000000053 -0.000000286 -0.000000006 11 6 0.000000475 -0.000000628 -0.000001799 12 6 -0.000000111 -0.000001883 0.000001348 13 6 0.000000054 -0.000000173 -0.000000166 14 6 0.000000596 0.000001034 -0.000003085 15 6 0.000000556 -0.000001010 -0.000001833 16 6 0.000000268 -0.000001714 -0.000000477 17 6 -0.000000164 0.000001414 0.000000108 18 6 0.000000292 -0.000000642 -0.000001519 19 6 0.000000215 -0.000001678 -0.000000686 20 6 -0.000000067 0.000001527 0.000000033 21 6 -0.000000696 -0.000002822 0.000003669 22 6 0.000000548 -0.000002515 -0.000001603 23 6 0.000000066 -0.000000019 -0.000000465 24 6 0.000000211 0.000000479 -0.000000977 25 6 -0.000001005 -0.000000584 0.000005162 26 6 0.000000232 -0.000000244 -0.000001026 27 6 -0.000000009 0.000002336 -0.000000593 28 6 0.000000090 0.000000871 -0.000000745 29 6 -0.000000117 0.000003445 -0.000000168 30 6 -0.000000058 0.000002740 -0.000000353 31 6 -0.000000472 0.000003780 0.000000188 32 1 0.000000620 -0.000001800 -0.000002379 33 1 -0.000000245 -0.000001622 0.000001645 34 1 0.000000033 -0.000003151 0.000000788 35 1 0.000000396 0.000002190 -0.000002575 36 1 0.000000586 0.000001338 -0.000003189 37 1 0.000000887 0.000000729 -0.000004422 38 1 -0.000000503 0.000001429 0.000001908 39 1 -0.000000275 0.000002607 0.000000482 40 1 0.000000403 -0.000002885 -0.000001006 41 1 -0.000000236 0.000002781 0.000000251 42 1 -0.000000365 -0.000004173 0.000003057 43 1 0.000000618 -0.000003424 -0.000001640 44 1 -0.000001355 0.000000443 0.000006211 45 1 0.000000396 -0.000001656 -0.000001336 46 1 -0.000000074 0.000002865 -0.000000538 47 1 0.000000129 0.000000304 -0.000000706 48 1 -0.000000350 0.000004853 0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006211 RMS 0.000001818 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 0.000000034 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 Trust test= 0.00D+00 RLast= 7.28D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00075 0.00248 0.00352 0.00392 0.00639 Eigenvalues --- 0.00794 0.00991 0.01269 0.01432 0.01607 Eigenvalues --- 0.01736 0.01873 0.01946 0.02119 0.02122 Eigenvalues --- 0.02180 0.02185 0.02196 0.02228 0.02231 Eigenvalues --- 0.02240 0.02243 0.02256 0.02275 0.02285 Eigenvalues --- 0.02298 0.02316 0.02320 0.02333 0.02478 Eigenvalues --- 0.02527 0.02544 0.03171 0.03503 0.03967 Eigenvalues --- 0.04939 0.05176 0.05235 0.05317 0.05579 Eigenvalues --- 0.05673 0.05746 0.06029 0.06519 0.06665 Eigenvalues --- 0.07667 0.08304 0.08596 0.09381 0.12654 Eigenvalues --- 0.14747 0.15478 0.15585 0.15984 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16008 0.16019 Eigenvalues --- 0.16031 0.16054 0.16083 0.16544 0.17213 Eigenvalues --- 0.18152 0.19666 0.20599 0.21885 0.22229 Eigenvalues --- 0.22462 0.22862 0.23175 0.23950 0.24028 Eigenvalues --- 0.24256 0.24428 0.24715 0.24970 0.25100 Eigenvalues --- 0.25224 0.25857 0.26506 0.27211 0.28018 Eigenvalues --- 0.28595 0.29511 0.30037 0.30244 0.32149 Eigenvalues --- 0.32623 0.33276 0.33903 0.34722 0.34957 Eigenvalues --- 0.34992 0.35058 0.35312 0.35491 0.35902 Eigenvalues --- 0.35933 0.35959 0.36000 0.36029 0.36071 Eigenvalues --- 0.36157 0.36312 0.36446 0.36516 0.36905 Eigenvalues --- 0.37546 0.41857 0.42077 0.42472 0.43012 Eigenvalues --- 0.43563 0.44909 0.45411 0.46403 0.46861 Eigenvalues --- 0.47028 0.47473 0.47978 0.48198 0.48369 Eigenvalues --- 0.48582 0.49788 0.50051 0.51654 0.52570 Eigenvalues --- 0.53548 0.53853 0.56056 0.57364 0.61887 Eigenvalues --- 0.65508 0.67029 1.28883 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-2.23867454D-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: 0.18486 0.81514 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000229 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 -0.00000 0.00000 -0.00000 3.29415 R2 3.23189 0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 -0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 -0.00000 0.00000 0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 -0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 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3.13968 D98 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D99 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D100 3.14057 -0.00000 -0.00000 -0.00000 -0.00000 3.14057 D101 -3.13968 0.00000 0.00000 0.00000 0.00000 -3.13968 D102 0.00713 0.00000 0.00000 0.00000 0.00000 0.00713 D103 0.00222 -0.00000 0.00000 0.00000 0.00000 0.00222 D104 -3.13416 0.00000 0.00000 0.00000 0.00000 -3.13416 D105 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D106 0.00050 -0.00000 -0.00000 -0.00000 -0.00000 0.00050 D107 -0.00138 -0.00000 -0.00000 -0.00000 -0.00000 -0.00138 D108 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D109 -0.00166 0.00000 -0.00000 -0.00000 -0.00000 -0.00166 D110 -3.14043 0.00000 0.00000 -0.00000 -0.00000 -3.14043 D111 3.13478 0.00000 -0.00000 0.00000 -0.00000 3.13478 D112 -0.00398 -0.00000 -0.00000 -0.00000 -0.00000 -0.00398 D113 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D114 -3.14101 0.00000 0.00000 -0.00000 0.00000 -3.14101 D115 3.13999 -0.00000 -0.00000 0.00000 -0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13903 -0.00000 -0.00000 0.00000 -0.00000 3.13903 D120 -0.00116 -0.00000 -0.00000 0.00000 -0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D122 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 -0.00000 0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.685804D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563770 2.599347 2 9 0 -3.557640 -0.956626 1.729430 3 9 0 -6.923132 -0.957275 -1.513400 4 8 0 -0.782905 0.324093 -1.209762 5 7 0 -2.191447 1.985873 0.816348 6 7 0 1.565467 -1.040962 0.233165 7 7 0 -1.983731 2.729473 -0.291355 8 7 0 -3.807506 3.454269 0.812072 9 7 0 8.668239 0.759148 -1.745504 10 6 0 -1.504158 -0.181152 -0.113050 11 6 0 -0.862871 -1.542495 0.272653 12 6 0 -1.381600 0.814053 1.060325 13 6 0 -2.968662 -0.393862 -0.487144 14 6 0 -0.774668 -2.470208 -0.935773 15 6 0 0.493709 -1.360424 0.886706 16 6 0 -3.929640 -0.773784 0.442630 17 6 0 -3.407237 -0.212303 -1.795935 18 6 0 2.658688 -0.932241 1.061395 19 6 0 -5.260512 -0.969857 0.133250 20 6 0 -4.733914 -0.398497 -2.159670 21 6 0 -3.287267 2.421188 1.450472 22 6 0 2.399402 -1.179310 2.382287 23 6 0 -5.637027 -0.774495 -1.183373 24 6 0 3.956222 -0.572928 0.480102 25 6 0 -2.977924 3.597058 -0.246069 26 6 0 5.120886 -0.526486 1.254036 27 6 0 4.038284 -0.268083 -0.882549 28 6 0 6.333159 -0.183560 0.688090 29 6 0 5.245840 0.075455 -1.460245 30 6 0 6.401980 0.119875 -0.675901 31 6 0 7.652168 0.472713 -1.265720 32 1 0 -1.515926 -1.984388 1.025792 33 1 0 -0.339408 1.116156 1.146259 34 1 0 -1.705984 0.376725 1.999348 35 1 0 -0.102077 -2.047181 -1.677551 36 1 0 -1.756505 -2.606810 -1.385843 37 1 0 -0.393717 -3.443800 -0.632936 38 1 0 -1.027712 1.260005 -1.300210 39 1 0 -2.679612 0.076305 -2.539471 40 1 0 -5.971671 -1.260275 0.890818 41 1 0 -5.066802 -0.256779 -3.176834 42 1 0 -3.654542 1.967356 2.355633 43 1 0 3.074138 -1.158213 3.220543 44 1 0 -3.100059 4.356496 -0.999999 45 1 0 5.085377 -0.764311 2.307556 46 1 0 3.139047 -0.304006 -1.478847 47 1 0 7.227470 -0.151332 1.293099 48 1 0 5.300249 0.309984 -2.513432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433555 0.000000 3 F 8.724415 4.673594 0.000000 4 O 4.518223 4.240076 6.279848 0.000000 5 N 4.941081 3.370237 6.039759 2.975000 0.000000 6 N 2.557699 5.337803 8.666822 3.075754 4.859654 7 N 5.851982 4.488661 6.283564 2.841004 1.350219 8 N 7.008549 4.512202 5.880192 4.799377 2.183541 9 N 9.328327 12.825411 15.687282 9.476308 11.225004 10 C 3.786426 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118850 6.345016 2.384973 3.809213 12 C 3.543180 2.884121 6.361622 2.398289 1.445177 13 C 4.970132 2.361524 4.124132 2.411467 2.822463 14 C 3.954057 4.139947 6.358162 2.807714 4.993380 15 C 1.743189 4.157723 7.805931 2.976998 4.291004 16 C 5.210342 1.351913 3.580603 3.719902 3.282786 17 C 6.197074 3.606222 3.605042 2.741977 3.624107 18 C 2.533414 6.252167 9.921767 4.310578 5.665620 19 C 6.521205 2.334039 2.340068 4.850459 4.315336 20 C 7.351729 4.101246 2.350015 4.127340 4.583235 21 C 5.785858 3.400080 5.780836 4.212657 1.338818 22 C 1.710243 5.996845 10.106201 5.028928 5.791929 23 C 7.462530 3.583495 1.340296 4.976956 4.846703 24 C 3.971303 7.626674 11.067164 5.110735 6.667410 25 C 6.971840 4.997470 6.157333 4.056983 2.084033 26 C 4.692076 8.702174 12.365381 6.453567 7.744271 27 C 4.963276 8.061922 11.001163 4.868429 6.839307 28 C 6.063136 9.975466 13.460106 7.382271 8.797261 29 C 6.277400 9.420216 12.212831 6.039067 8.009108 30 C 6.748278 10.302354 13.394785 7.207585 8.919403 31 C 8.171021 11.690753 14.647374 8.436567 10.174547 32 H 2.788263 2.391652 6.061380 3.296074 4.032763 33 H 3.236361 3.872148 7.397184 2.524854 2.072510 34 H 3.184852 2.297675 6.429431 3.339645 2.055364 35 H 4.387106 4.973705 6.909531 2.511035 5.181750 36 H 4.820566 3.958802 5.425059 3.093396 5.111904 37 H 3.909436 4.666607 7.042108 3.831607 5.900306 38 H 5.131307 4.526887 6.302203 0.971618 2.522098 39 H 6.390606 4.478994 4.486488 2.329597 3.891822 40 H 6.939269 2.573523 2.603335 5.817727 4.983284 41 H 8.299053 5.180616 2.589144 4.749586 5.407648 42 H 5.648270 2.991854 5.848638 4.864016 2.123768 43 H 2.442404 6.800333 11.063272 6.058186 6.587247 44 H 7.925005 5.990695 6.566250 4.655478 3.121625 45 H 4.420936 8.664465 12.603223 6.927689 7.920820 46 H 4.892846 7.454164 10.083421 3.981032 6.239041 47 H 6.759889 10.823931 14.448720 8.405739 9.670105 48 H 7.098054 9.902947 12.329519 6.221295 8.367888 6 7 8 9 10 6 N 0.000000 7 N 5.204624 0.000000 8 N 7.029301 2.251452 0.000000 9 N 7.589789 10.929831 13.017261 0.000000 10 C 3.206515 2.955253 4.401993 10.345373 0.000000 11 C 2.479903 4.452431 5.824903 10.010623 1.553470 12 C 3.579173 2.420420 3.594076 10.434317 1.543458 13 C 4.636369 3.280799 4.147256 11.761393 1.526422 14 C 2.980838 5.377154 6.881314 10.012637 2.539450 15 C 1.295314 4.924712 6.456569 8.845567 2.526196 16 C 5.505584 4.074076 4.245919 12.878057 2.557919 17 C 5.434309 3.597802 4.517263 12.114594 2.540626 18 C 1.375832 6.065487 7.817627 6.845012 4.390073 19 C 6.827081 4.960103 4.705838 14.160836 3.846155 20 C 6.769093 4.564899 4.953108 13.458431 3.829779 21 C 6.084188 2.197318 1.321159 12.486423 3.520831 22 C 2.309396 6.452814 7.903248 7.752071 4.739284 23 C 7.345305 5.140044 5.021094 14.398218 4.310249 24 C 2.448620 6.839886 8.752371 5.378741 5.506457 25 C 6.510245 1.320293 1.352130 12.080362 4.057653 26 C 3.734684 7.966498 9.785598 4.820146 6.773433 27 C 2.820812 6.752742 8.847828 4.820413 5.596280 28 C 4.865489 8.866552 10.774148 3.501954 7.878158 29 C 4.202281 7.789533 9.926877 3.501660 6.887907 30 C 5.056263 8.790793 10.842779 2.586243 7.931863 31 C 6.448704 9.944491 12.022105 1.159586 9.251729 32 H 3.318629 4.916727 5.905591 10.905242 2.132782 33 H 3.019180 2.715387 4.195969 9.467178 2.150701 34 H 3.978898 3.295434 3.911176 11.036062 2.194125 35 H 2.728373 5.317761 7.084799 9.208613 2.809904 36 H 4.013549 5.452105 6.765656 10.960581 2.750908 37 H 3.219032 6.383896 7.831051 10.050951 3.485432 38 H 3.790813 2.022646 4.123564 9.719084 1.926988 39 H 5.191964 3.546487 4.890360 11.396068 2.708411 40 H 7.568954 5.763617 5.188134 15.011836 4.704352 41 H 7.498669 5.171945 5.591876 13.846739 4.699460 42 H 6.387750 3.221642 2.148695 13.043390 3.915946 43 H 3.348770 7.282141 8.627442 7.722167 5.747025 44 H 7.240192 2.096561 2.144317 12.328403 4.891199 45 H 4.095045 8.302599 9.955715 5.620064 7.044245 46 H 2.439311 6.070831 8.223596 5.636787 4.841471 47 H 5.828651 9.780376 11.619055 3.483949 8.844178 48 H 4.828814 7.990489 10.192973 3.483507 7.232081 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053865 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166209 3.065172 1.390071 3.838189 4.484123 17 C 3.538681 3.648949 1.392209 3.573294 4.871563 18 C 3.660040 4.401531 5.861304 4.259337 2.213818 19 C 4.436958 4.368954 2.443201 4.849397 5.816468 20 C 4.712738 4.803816 2.431764 4.633091 6.126479 21 C 4.793301 2.523224 3.432254 5.994419 5.377192 22 C 3.901907 4.474043 6.137318 4.769765 2.429245 23 C 5.049990 5.066193 2.783843 5.155509 6.497265 24 C 4.920035 5.545514 6.994402 5.290151 3.574140 25 C 5.581893 3.464106 3.998206 6.491667 6.157275 26 C 6.148230 6.642055 8.275874 6.582619 4.716053 27 C 5.194221 5.858407 7.019221 5.293080 4.109439 28 C 7.334994 7.787895 9.378128 7.641132 5.960171 29 C 6.552636 7.128939 8.285242 6.557591 5.491146 30 C 7.512741 8.005029 9.386612 7.634156 6.288139 31 C 8.884454 9.334665 10.684529 8.932033 7.696549 32 H 1.090399 2.801877 2.632335 2.152491 2.108864 33 H 2.847038 1.088493 3.444000 4.169690 2.625814 34 H 2.715828 1.085470 2.893234 4.193722 3.015676 35 H 2.153325 4.161707 3.516795 1.086999 2.720664 36 H 2.163783 4.222155 2.678455 1.088682 3.432408 37 H 2.157582 4.687469 3.994211 1.088447 2.727140 38 H 3.217930 2.428216 2.676498 3.756506 3.736839 39 H 3.718750 3.897132 2.125242 3.561655 4.885984 40 H 5.153797 5.039873 3.415774 5.639965 6.466157 41 H 5.587939 5.716722 3.414003 5.323912 6.974932 42 H 4.944825 2.859055 3.758612 6.230489 5.517232 43 H 4.933332 5.330102 7.130681 5.814602 3.485154 44 H 6.436051 4.443752 4.779769 7.212174 7.011276 45 H 6.334671 6.772637 8.533178 6.911541 4.843303 46 H 4.540589 5.304121 6.188349 4.506054 3.702657 47 H 8.272258 8.666155 10.353222 8.624342 6.853510 48 H 7.012701 7.594270 8.542607 6.864626 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619217 6.743744 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081503 2.420999 0.000000 21 C 3.411192 4.181964 6.837488 4.138593 4.803804 22 C 6.632004 7.218705 1.368586 7.986008 8.492540 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888508 7.715629 1.466494 9.231795 9.083902 25 C 4.525962 4.134928 7.348156 5.119649 4.765484 26 C 9.090190 9.062556 2.502832 10.451132 10.430093 27 C 8.093185 7.501544 2.474532 9.380402 8.865636 28 C 10.282687 10.052190 3.768504 11.633543 11.429613 29 C 9.409122 8.664366 3.750664 10.677797 10.015454 30 C 10.430345 9.878540 4.258801 11.741208 11.246262 31 C 11.773295 11.093277 5.685438 13.068107 12.448822 32 H 2.762545 3.831382 4.305309 3.980933 4.797672 33 H 4.117855 4.453413 3.632039 5.440120 5.703948 34 H 2.948166 4.200642 4.652258 4.234416 5.202572 35 H 4.557076 3.782178 4.045583 5.572170 4.940092 36 H 3.380209 2.937133 5.318560 4.155156 3.786874 37 H 4.559450 4.569075 4.300681 5.512997 5.517436 38 H 3.949047 2.841756 4.896188 4.994366 4.150330 39 H 3.343374 1.079620 6.517733 3.859914 2.142392 40 H 2.146494 3.859172 8.638275 1.078888 3.402966 41 H 3.828962 2.159402 8.837535 3.391557 1.079593 42 H 3.353969 4.695487 7.066795 4.018127 5.210592 43 H 7.544368 8.250335 2.210336 8.890065 9.512599 44 H 5.393436 4.647774 8.085991 5.858485 5.159872 45 H 9.205898 9.448166 2.733119 10.573896 10.793905 46 H 7.340238 6.554600 2.660498 8.578741 7.902908 47 H 11.206776 11.074423 4.640827 12.568410 12.452205 48 H 9.752112 8.752593 4.615231 10.962326 10.065362 21 22 23 24 25 21 C 0.000000 22 C 6.794856 0.000000 23 C 4.761396 8.801249 0.000000 24 C 7.897752 2.531738 9.738491 0.000000 25 C 2.087250 7.657518 5.201908 8.123945 0.000000 26 C 8.912037 3.017550 11.033365 1.399133 9.211115 27 C 8.144867 3.765027 9.693224 1.398743 8.035646 28 C 9.995926 4.397303 12.130001 2.417581 10.092670 29 C 9.316043 4.943855 10.919518 2.418359 9.028079 30 C 10.183271 5.202022 12.082843 2.792499 10.012899 31 C 11.438771 6.605202 13.347846 4.219155 11.126548 32 H 4.767295 4.221140 4.829878 5.677535 5.908267 33 H 3.238136 3.781271 6.088227 4.663605 3.880105 34 H 2.642262 4.407049 5.187303 5.938899 4.126775 35 H 6.316350 4.846946 5.700843 4.826871 6.494388 36 H 5.972325 5.788620 4.296140 6.344579 6.424868 37 H 6.863767 4.692653 5.909354 5.329421 7.510092 38 H 3.744353 5.590720 5.039705 5.600781 3.221235 39 H 4.667693 7.183081 3.362910 7.319400 4.212409 40 H 4.590469 8.503287 2.156440 9.960130 5.817965 41 H 5.634732 9.354095 2.137071 9.741052 5.273032 42 H 1.077113 6.822936 4.896178 8.239806 3.143660 43 H 7.510841 1.076284 9.768629 2.937797 8.441413 44 H 3.128142 8.504651 5.726858 8.733901 1.077067 45 H 8.999065 2.718874 11.276375 2.156665 9.516268 46 H 7.570013 4.027603 8.793641 2.139527 7.359033 47 H 10.826002 5.055029 13.115507 3.397024 10.980416 48 H 9.690982 5.882260 11.071095 3.398115 9.190970 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798886 6.118555 8.060097 7.492985 8.367611 33 H 5.703043 5.019598 6.813394 6.250753 7.054017 34 H 6.926574 6.458926 8.164627 7.770933 8.541780 35 H 6.179487 4.576004 7.105041 5.757867 6.928361 36 H 7.654752 6.269173 8.695747 7.498862 8.631322 37 H 6.517839 5.458032 7.591122 6.698821 7.673533 38 H 6.893546 5.307900 7.760131 6.386409 7.542544 39 H 8.694931 6.927779 9.576780 7.998595 9.270928 40 H 11.122733 10.214131 12.353512 11.538814 12.548572 41 H 11.112801 9.389700 12.037530 10.459811 11.744339 42 H 9.189173 8.640752 10.351875 9.866966 10.664756 43 H 2.907818 4.307815 4.240812 5.305469 5.281128 44 H 9.823855 8.506261 10.604120 9.391122 10.408782 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141610 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372392 3.318446 0.000000 34 H 9.911856 2.561014 1.772582 0.000000 35 H 8.163809 3.051389 4.246991 4.686942 0.000000 36 H 9.900556 2.502253 4.720189 4.512599 1.770709 37 H 8.970827 2.478026 4.895067 4.821553 1.768282 38 H 8.715579 4.021781 2.545518 3.482430 3.454948 39 H 10.417545 4.279219 4.488034 4.651782 3.449027 40 H 13.901902 4.516218 6.118420 4.701563 6.455066 41 H 12.882419 5.766751 6.551515 6.203973 5.486518 42 H 11.966196 4.685984 3.630047 2.540458 6.708435 43 H 6.613988 5.154434 4.596488 5.166906 5.905077 44 H 11.435242 6.842523 4.767329 5.174757 7.103102 45 H 4.570224 6.834377 5.857735 6.893442 6.666072 46 H 4.584428 5.546681 4.583414 6.002962 3.685516 47 H 2.667837 8.937479 7.673704 8.976872 8.132728 48 H 2.667356 8.015640 6.771187 8.334082 5.953154 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935827 4.793014 0.000000 39 H 3.063020 4.609917 2.380271 0.000000 40 H 4.976340 6.180873 5.966167 4.938723 0.000000 41 H 4.437156 6.202116 4.704956 2.493162 4.286208 42 H 6.206785 6.988930 4.556948 5.337472 4.234663 43 H 6.830252 5.665618 6.565832 8.234527 9.341558 44 H 7.102228 8.264602 3.738049 4.568018 6.585549 45 H 7.990454 6.771013 7.381306 9.192135 11.158469 46 H 5.410913 4.801488 4.454202 5.926748 9.462290 47 H 9.691126 8.522467 8.767277 10.625003 13.251751 48 H 7.718609 7.074489 6.512874 7.983324 11.879007 41 42 43 44 45 41 H 0.000000 42 H 6.127761 0.000000 43 H 10.392975 7.469430 0.000000 44 H 5.467084 4.156406 9.292239 0.000000 45 H 11.550016 9.156992 2.243610 10.206074 0.000000 46 H 8.379818 8.124972 4.776834 7.802309 4.282164 47 H 13.082070 11.137146 4.688178 11.499420 2.448148 48 H 10.403704 10.326808 6.323736 9.446158 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901103 0.0620182 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3309593320 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2911438554 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1483. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 1457 486. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1874. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1612 988. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 3 cycles NFock= 3 Conv=0.35D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000641 -0.000003247 -0.000002007 2 9 0.000000392 -0.000003321 -0.000000831 3 9 0.000000110 0.000000045 -0.000000531 4 8 -0.000000235 0.000001395 0.000000639 5 7 -0.000000502 -0.000001720 0.000002975 6 7 0.000000293 0.000000124 -0.000001369 7 7 -0.000000843 -0.000000179 0.000003949 8 7 -0.000000944 -0.000002147 0.000005093 9 7 -0.000000435 0.000004764 0.000000394 10 6 0.000000006 -0.000000274 0.000000019 11 6 0.000000435 -0.000000626 -0.000001843 12 6 -0.000000156 -0.000001810 0.000001338 13 6 0.000000036 -0.000000199 -0.000000136 14 6 0.000000586 0.000001019 -0.000003086 15 6 0.000000440 -0.000001051 -0.000001741 16 6 0.000000239 -0.000001708 -0.000000550 17 6 -0.000000127 0.000001420 0.000000154 18 6 0.000000339 -0.000000651 -0.000001347 19 6 0.000000253 -0.000001677 -0.000000698 20 6 -0.000000099 0.000001529 0.000000022 21 6 -0.000000589 -0.000002874 0.000003608 22 6 0.000000531 -0.000002506 -0.000001664 23 6 0.000000088 -0.000000029 -0.000000397 24 6 0.000000179 0.000000475 -0.000000978 25 6 -0.000001053 -0.000000542 0.000005169 26 6 0.000000202 -0.000000224 -0.000001034 27 6 -0.000000041 0.000002303 -0.000000557 28 6 0.000000072 0.000000855 -0.000000591 29 6 -0.000000250 0.000003417 -0.000000268 30 6 -0.000000175 0.000002694 -0.000000254 31 6 -0.000000112 0.000003891 0.000000010 32 1 0.000000629 -0.000001801 -0.000002378 33 1 -0.000000241 -0.000001630 0.000001648 34 1 0.000000042 -0.000003154 0.000000783 35 1 0.000000406 0.000002199 -0.000002585 36 1 0.000000588 0.000001340 -0.000003187 37 1 0.000000892 0.000000722 -0.000004420 38 1 -0.000000498 0.000001429 0.000001902 39 1 -0.000000274 0.000002615 0.000000471 40 1 0.000000410 -0.000002886 -0.000001018 41 1 -0.000000239 0.000002787 0.000000237 42 1 -0.000000380 -0.000004180 0.000003077 43 1 0.000000580 -0.000003424 -0.000001687 44 1 -0.000001356 0.000000447 0.000006212 45 1 0.000000399 -0.000001636 -0.000001341 46 1 -0.000000062 0.000002854 -0.000000551 47 1 0.000000145 0.000000325 -0.000000713 48 1 -0.000000325 0.000004846 0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006212 RMS 0.000001817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000012 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= -3.23D-11 DEPred=-1.69D-12 R= 1.92D+01 Trust test= 1.92D+01 RLast= 6.32D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00083 0.00235 0.00288 0.00388 0.00641 Eigenvalues --- 0.00796 0.00989 0.01278 0.01429 0.01607 Eigenvalues --- 0.01738 0.01872 0.01944 0.02119 0.02122 Eigenvalues --- 0.02180 0.02184 0.02196 0.02228 0.02233 Eigenvalues --- 0.02240 0.02243 0.02256 0.02274 0.02285 Eigenvalues --- 0.02299 0.02316 0.02320 0.02333 0.02479 Eigenvalues --- 0.02529 0.02544 0.03164 0.03495 0.03991 Eigenvalues --- 0.04941 0.05173 0.05234 0.05346 0.05580 Eigenvalues --- 0.05673 0.05747 0.06027 0.06527 0.06691 Eigenvalues --- 0.07680 0.08304 0.08593 0.09389 0.12672 Eigenvalues --- 0.14736 0.15485 0.15592 0.15985 0.15996 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16015 Eigenvalues --- 0.16025 0.16052 0.16084 0.16537 0.17215 Eigenvalues --- 0.18177 0.19681 0.20817 0.21901 0.22224 Eigenvalues --- 0.22524 0.22874 0.23161 0.23947 0.24018 Eigenvalues --- 0.24296 0.24418 0.24712 0.24975 0.25105 Eigenvalues --- 0.25222 0.25861 0.26498 0.27268 0.28087 Eigenvalues --- 0.28618 0.29519 0.30068 0.30381 0.32253 Eigenvalues --- 0.32647 0.33245 0.33944 0.34733 0.34957 Eigenvalues --- 0.34992 0.35062 0.35314 0.35499 0.35900 Eigenvalues --- 0.35935 0.35957 0.36004 0.36030 0.36075 Eigenvalues --- 0.36157 0.36314 0.36457 0.36513 0.36912 Eigenvalues --- 0.37595 0.41841 0.42102 0.42445 0.43021 Eigenvalues --- 0.43563 0.44953 0.45524 0.46424 0.46837 Eigenvalues --- 0.47043 0.47470 0.47958 0.48184 0.48371 Eigenvalues --- 0.48575 0.49834 0.49989 0.51669 0.52601 Eigenvalues --- 0.53543 0.53866 0.56085 0.57389 0.62056 Eigenvalues --- 0.65484 0.67213 1.28873 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-1.04258351D-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= 8.26724480D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000832 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 -0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 -0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 -0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 -0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 -0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 -0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 -0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 0.00000 0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 -0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 0.00000 0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 0.00000 0.00000 0.00000 0.00000 2.64378 R48 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 -0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 -0.00000 0.00000 0.00000 0.00000 1.86440 A3 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A4 1.91285 -0.00000 0.00000 -0.00000 -0.00000 1.91285 A5 2.26836 0.00000 0.00000 0.00000 0.00000 2.26836 A6 1.95327 0.00000 0.00000 0.00000 0.00000 1.95327 A7 1.79047 0.00000 0.00000 0.00000 0.00000 1.79047 A8 1.79172 -0.00000 0.00000 -0.00000 -0.00000 1.79172 A9 1.87203 0.00000 0.00000 -0.00000 -0.00000 1.87203 A10 1.89699 -0.00000 0.00000 -0.00000 -0.00000 1.89699 A11 1.92939 -0.00000 0.00000 0.00000 0.00000 1.92939 A12 1.92145 -0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91219 0.00000 0.00000 0.00000 0.00000 1.91219 A14 1.93088 0.00000 0.00000 -0.00000 -0.00000 1.93088 A15 1.93906 0.00000 0.00000 -0.00000 -0.00000 1.93906 A16 1.94826 -0.00000 0.00000 0.00000 0.00000 1.94826 A17 1.85396 -0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92373 0.00000 0.00000 0.00000 0.00000 1.92373 A19 1.91261 -0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.88394 0.00000 0.00000 -0.00000 -0.00000 1.88394 A21 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A22 1.90162 0.00000 0.00000 -0.00000 -0.00000 1.90162 A23 1.88101 0.00000 0.00000 -0.00000 -0.00000 1.88101 A24 1.89125 0.00000 0.00000 0.00000 0.00000 1.89126 A25 1.95427 0.00000 0.00000 -0.00000 -0.00000 1.95427 A26 1.90673 -0.00000 0.00000 -0.00000 -0.00000 1.90673 A27 2.13819 0.00000 0.00000 0.00000 0.00000 2.13819 A28 2.11118 -0.00000 0.00000 -0.00000 -0.00000 2.11118 A29 2.03382 -0.00000 0.00000 0.00000 0.00000 2.03382 A30 1.91725 -0.00000 0.00000 0.00000 0.00000 1.91725 A31 1.93000 0.00000 0.00000 -0.00000 -0.00000 1.93000 A32 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A33 1.90154 -0.00000 0.00000 -0.00000 -0.00000 1.90154 A34 1.89801 0.00000 0.00000 -0.00000 -0.00000 1.89801 A35 1.89487 -0.00000 0.00000 -0.00000 -0.00000 1.89487 A36 1.98688 -0.00000 0.00000 -0.00000 -0.00000 1.98688 A37 2.11701 0.00000 0.00000 -0.00000 -0.00000 2.11701 A38 2.17928 0.00000 0.00000 0.00000 0.00000 2.17928 A39 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A40 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 A41 2.15969 0.00000 0.00000 -0.00000 -0.00000 2.15969 A42 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A43 2.06007 -0.00000 0.00000 0.00000 0.00000 2.06007 A44 2.09382 0.00000 0.00000 -0.00000 -0.00000 2.09382 A45 2.00006 -0.00000 0.00000 -0.00000 -0.00000 2.00006 A46 2.07577 0.00000 0.00000 0.00000 0.00000 2.07577 A47 2.20735 0.00000 0.00000 -0.00000 -0.00000 2.20735 A48 2.04396 -0.00000 0.00000 -0.00000 -0.00000 2.04396 A49 2.11342 -0.00000 0.00000 -0.00000 -0.00000 2.11342 A50 2.12580 0.00000 0.00000 0.00000 0.00000 2.12580 A51 2.06677 0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12228 0.00000 0.00000 0.00000 0.00000 2.12228 A53 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A54 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A55 2.14138 -0.00000 0.00000 0.00000 0.00000 2.14138 A56 2.21589 -0.00000 0.00000 -0.00000 -0.00000 2.21589 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10740 -0.00000 0.00000 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3.13903 -0.00000 0.00000 0.00000 0.00000 3.13903 D120 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D121 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 -0.00000 0.00000 0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.420728D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563766 2.599346 2 9 0 -3.557640 -0.956631 1.729428 3 9 0 -6.923131 -0.957276 -1.513403 4 8 0 -0.782906 0.324098 -1.209760 5 7 0 -2.191451 1.985873 0.816352 6 7 0 1.565469 -1.040960 0.233164 7 7 0 -1.983735 2.729475 -0.291349 8 7 0 -3.807511 3.454267 0.812078 9 7 0 8.668244 0.759137 -1.745505 10 6 0 -1.504159 -0.181150 -0.113050 11 6 0 -0.862870 -1.542493 0.272651 12 6 0 -1.381603 0.814053 1.060327 13 6 0 -2.968663 -0.393861 -0.487144 14 6 0 -0.774667 -2.470204 -0.935776 15 6 0 0.493709 -1.360421 0.886705 16 6 0 -3.929640 -0.773786 0.442629 17 6 0 -3.407237 -0.212299 -1.795935 18 6 0 2.658688 -0.932239 1.061394 19 6 0 -5.260512 -0.969860 0.133248 20 6 0 -4.733914 -0.398494 -2.159670 21 6 0 -3.287272 2.421185 1.450476 22 6 0 2.399402 -1.179306 2.382286 23 6 0 -5.637026 -0.774495 -1.183375 24 6 0 3.956224 -0.572928 0.480101 25 6 0 -2.977929 3.597059 -0.246062 26 6 0 5.120885 -0.526473 1.254038 27 6 0 4.038289 -0.268098 -0.882553 28 6 0 6.333159 -0.183550 0.688093 29 6 0 5.245846 0.075438 -1.460249 30 6 0 6.401983 0.119869 -0.675902 31 6 0 7.652172 0.472705 -1.265722 32 1 0 -1.515925 -1.984388 1.025789 33 1 0 -0.339411 1.116157 1.146263 34 1 0 -1.705986 0.376723 1.999349 35 1 0 -0.102076 -2.047175 -1.677554 36 1 0 -1.756504 -2.606806 -1.385847 37 1 0 -0.393714 -3.443796 -0.632941 38 1 0 -1.027713 1.260010 -1.300206 39 1 0 -2.679612 0.076312 -2.539470 40 1 0 -5.971671 -1.260281 0.890815 41 1 0 -5.066802 -0.256773 -3.176834 42 1 0 -3.654547 1.967351 2.355637 43 1 0 3.074138 -1.158209 3.220542 44 1 0 -3.100064 4.356498 -0.999990 45 1 0 5.085373 -0.764286 2.307560 46 1 0 3.139054 -0.304030 -1.478854 47 1 0 7.227468 -0.151313 1.293103 48 1 0 5.300257 0.309954 -2.513439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433554 0.000000 3 F 8.724415 4.673594 0.000000 4 O 4.518221 4.240076 6.279848 0.000000 5 N 4.941077 3.370239 6.039759 2.975000 0.000000 6 N 2.557699 5.337805 8.666823 3.075756 4.859657 7 N 5.851978 4.488662 6.283564 2.841004 1.350219 8 N 7.008546 4.512204 5.880192 4.799377 2.183541 9 N 9.328327 12.825415 15.687285 9.476313 11.225015 10 C 3.786425 2.865812 5.650541 1.406505 2.456043 11 C 2.829497 3.118849 6.345016 2.384973 3.809213 12 C 3.543176 2.884121 6.361622 2.398289 1.445178 13 C 4.970131 2.361524 4.124132 2.411467 2.822462 14 C 3.954058 4.139946 6.358161 2.807714 4.993380 15 C 1.743190 4.157723 7.805931 2.976998 4.291004 16 C 5.210341 1.351913 3.580603 3.719902 3.282787 17 C 6.197073 3.606222 3.605042 2.741977 3.624106 18 C 2.533414 6.252168 9.921767 4.310579 5.665622 19 C 6.521204 2.334039 2.340068 4.850459 4.315336 20 C 7.351729 4.101246 2.350015 4.127340 4.583234 21 C 5.785855 3.400081 5.780835 4.212657 1.338818 22 C 1.710243 5.996845 10.106201 5.028926 5.791928 23 C 7.462530 3.583495 1.340296 4.976956 4.846703 24 C 3.971303 7.626676 11.067165 5.110737 6.667415 25 C 6.971837 4.997471 6.157333 4.056983 2.084033 26 C 4.692076 8.702174 12.365381 6.453566 7.744269 27 C 4.963277 8.061927 11.001167 4.868437 6.839322 28 C 6.063136 9.975467 13.460106 7.382271 8.797262 29 C 6.277401 9.420221 12.212835 6.039075 8.009124 30 C 6.748278 10.302357 13.394787 7.207589 8.919412 31 C 8.171021 11.690757 14.647377 8.436572 10.174557 32 H 2.788263 2.391651 6.061381 3.296074 4.032762 33 H 3.236357 3.872148 7.397183 2.524854 2.072510 34 H 3.184849 2.297675 6.429431 3.339645 2.055364 35 H 4.387107 4.973704 6.909531 2.511035 5.181750 36 H 4.820567 3.958801 5.425058 3.093396 5.111903 37 H 3.909439 4.666605 7.042108 3.831608 5.900306 38 H 5.131304 4.526887 6.302203 0.971618 2.522098 39 H 6.390605 4.478995 4.486488 2.329597 3.891820 40 H 6.939268 2.573523 2.603335 5.817727 4.983284 41 H 8.299053 5.180616 2.589144 4.749586 5.407647 42 H 5.648267 2.991855 5.848637 4.864016 2.123768 43 H 2.442404 6.800333 11.063272 6.058184 6.587246 44 H 7.925001 5.990696 6.566249 4.655478 3.121625 45 H 4.420936 8.664463 12.603221 6.927685 7.920811 46 H 4.892847 7.454171 10.083426 3.981045 6.239063 47 H 6.759888 10.823930 14.448720 8.405737 9.670102 48 H 7.098054 9.902954 12.329524 6.221306 8.367909 6 7 8 9 10 6 N 0.000000 7 N 5.204627 0.000000 8 N 7.029304 2.251452 0.000000 9 N 7.589789 10.929843 13.017274 0.000000 10 C 3.206517 2.955253 4.401994 10.345378 0.000000 11 C 2.479903 4.452431 5.824903 10.010623 1.553470 12 C 3.579177 2.420420 3.594076 10.434325 1.543458 13 C 4.636370 3.280799 4.147256 11.761398 1.526422 14 C 2.980837 5.377154 6.881314 10.012635 2.539450 15 C 1.295314 4.924712 6.456569 8.845568 2.526196 16 C 5.505585 4.074077 4.245920 12.878061 2.557920 17 C 5.434310 3.597801 4.517262 12.114598 2.540626 18 C 1.375832 6.065489 7.817629 6.845012 4.390074 19 C 6.827082 4.960103 4.705839 14.160840 3.846155 20 C 6.769094 4.564898 4.953107 13.458435 3.829779 21 C 6.084191 2.197318 1.321159 12.486435 3.520831 22 C 2.309396 6.452812 7.903247 7.752071 4.739283 23 C 7.345306 5.140044 5.021094 14.398221 4.310249 24 C 2.448620 6.839891 8.752376 5.378741 5.506460 25 C 6.510249 1.320293 1.352130 12.080375 4.057653 26 C 3.734684 7.966495 9.785595 4.820146 6.773432 27 C 2.820812 6.752758 8.847845 4.820413 5.596287 28 C 4.865489 8.866552 10.774149 3.501954 7.878159 29 C 4.202281 7.789550 9.926895 3.501660 6.887914 30 C 5.056264 8.790802 10.842789 2.586243 7.931866 31 C 6.448705 9.944502 12.022117 1.159586 9.251734 32 H 3.318629 4.916727 5.905591 10.905242 2.132782 33 H 3.019184 2.715387 4.195969 9.467187 2.150701 34 H 3.978901 3.295434 3.911176 11.036070 2.194125 35 H 2.728372 5.317761 7.084799 9.208611 2.809904 36 H 4.013548 5.452105 6.765656 10.960579 2.750908 37 H 3.219030 6.383896 7.831051 10.050947 3.485432 38 H 3.790815 2.022646 4.123564 9.719092 1.926988 39 H 5.191965 3.546486 4.890358 11.396073 2.708411 40 H 7.568955 5.763618 5.188135 15.011840 4.704352 41 H 7.498670 5.171944 5.591874 13.846742 4.699460 42 H 6.387753 3.221642 2.148695 13.043401 3.915946 43 H 3.348770 7.282139 8.627440 7.722167 5.747024 44 H 7.240195 2.096561 2.144317 12.328418 4.891199 45 H 4.095046 8.302589 9.955704 5.620064 7.044242 46 H 2.439311 6.070856 8.223620 5.636787 4.841482 47 H 5.828652 9.780373 11.619051 3.483949 8.844177 48 H 4.828814 7.990514 10.192998 3.483507 7.232090 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053864 0.000000 15 C 1.500173 2.876679 3.848340 2.482304 0.000000 16 C 3.166209 3.065172 1.390071 3.838188 4.484123 17 C 3.538682 3.648949 1.392209 3.573294 4.871563 18 C 3.660041 4.401533 5.861305 4.259337 2.213818 19 C 4.436958 4.368954 2.443201 4.849397 5.816468 20 C 4.712738 4.803815 2.431764 4.633091 6.126479 21 C 4.793301 2.523224 3.432254 5.994419 5.377192 22 C 3.901907 4.474042 6.137318 4.769765 2.429245 23 C 5.049990 5.066193 2.783843 5.155509 6.497265 24 C 4.920036 5.545518 6.994403 5.290150 3.574140 25 C 5.581893 3.464106 3.998206 6.491667 6.157275 26 C 6.148230 6.642054 8.275873 6.582621 4.716053 27 C 5.194221 5.858418 7.019226 5.293075 4.109439 28 C 7.334995 7.787896 9.378129 7.641133 5.960171 29 C 6.552637 7.128951 8.285248 6.557586 5.491146 30 C 7.512742 8.005036 9.386616 7.634155 6.288140 31 C 8.884455 9.334672 10.684533 8.932031 7.696549 32 H 1.090399 2.801876 2.632336 2.152491 2.108864 33 H 2.847038 1.088493 3.444000 4.169690 2.625814 34 H 2.715828 1.085470 2.893233 4.193722 3.015677 35 H 2.153325 4.161708 3.516794 1.086999 2.720664 36 H 2.163783 4.222155 2.678455 1.088682 3.432408 37 H 2.157582 4.687469 3.994211 1.088447 2.727140 38 H 3.217930 2.428216 2.676499 3.756506 3.736839 39 H 3.718750 3.897131 2.125242 3.561656 4.885985 40 H 5.153796 5.039873 3.415774 5.639964 6.466157 41 H 5.587940 5.716721 3.414003 5.323912 6.974932 42 H 4.944825 2.859055 3.758612 6.230489 5.517233 43 H 4.933332 5.330101 7.130680 5.814603 3.485154 44 H 6.436051 4.443752 4.779769 7.212174 7.011276 45 H 6.334671 6.772631 8.533175 6.911545 4.843303 46 H 4.540589 5.304139 6.188357 4.506046 3.702658 47 H 8.272259 8.666153 10.353221 8.624344 6.853510 48 H 7.012702 7.594286 8.542614 6.864619 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619218 6.743745 0.000000 19 C 1.380356 2.780337 7.973494 0.000000 20 C 2.749484 1.388180 8.081504 2.420999 0.000000 21 C 3.411192 4.181963 6.837490 4.138593 4.803802 22 C 6.632004 7.218704 1.368586 7.986008 8.492539 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888510 7.715630 1.466494 9.231797 9.083904 25 C 4.525962 4.134927 7.348158 5.119650 4.765482 26 C 9.090189 9.062555 2.502832 10.451132 10.430093 27 C 8.093190 7.501549 2.474532 9.380406 8.865640 28 C 10.282688 10.052191 3.768504 11.633544 11.429613 29 C 9.409127 8.664371 3.750664 10.677801 10.015459 30 C 10.430348 9.878543 4.258801 11.741211 11.246265 31 C 11.773299 11.093281 5.685438 13.068110 12.448825 32 H 2.762545 3.831382 4.305308 3.980933 4.797673 33 H 4.117855 4.453413 3.632042 5.440120 5.703948 34 H 2.948166 4.200641 4.652260 4.234415 5.202571 35 H 4.557075 3.782178 4.045583 5.572169 4.940092 36 H 3.380207 2.937134 5.318560 4.155155 3.786874 37 H 4.559449 4.569075 4.300680 5.512996 5.517436 38 H 3.949048 2.841756 4.896189 4.994366 4.150330 39 H 3.343374 1.079620 6.517733 3.859914 2.142392 40 H 2.146494 3.859172 8.638276 1.078888 3.402966 41 H 3.828962 2.159402 8.837536 3.391557 1.079593 42 H 3.353969 4.695486 7.066797 4.018127 5.210590 43 H 7.544368 8.250334 2.210336 8.890065 9.512598 44 H 5.393437 4.647773 8.085993 5.858486 5.159871 45 H 9.205896 9.448164 2.733119 10.573894 10.793904 46 H 7.340245 6.554608 2.660499 8.578747 7.902914 47 H 11.206776 11.074422 4.640827 12.568410 12.452204 48 H 9.752119 8.752601 4.615231 10.962332 10.065368 21 22 23 24 25 21 C 0.000000 22 C 6.794855 0.000000 23 C 4.761396 8.801249 0.000000 24 C 7.897757 2.531738 9.738492 0.000000 25 C 2.087250 7.657516 5.201908 8.123950 0.000000 26 C 8.912035 3.017550 11.033365 1.399133 9.211112 27 C 8.144882 3.765027 9.693228 1.398743 8.035662 28 C 9.995927 4.397302 12.130002 2.417581 10.092671 29 C 9.316059 4.943855 10.919522 2.418359 9.028097 30 C 10.183280 5.202022 12.082846 2.792499 10.012910 31 C 11.438782 6.605202 13.347849 4.219156 11.126560 32 H 4.767295 4.221140 4.829878 5.677535 5.908267 33 H 3.238136 3.781270 6.088227 4.663610 3.880105 34 H 2.642262 4.407049 5.187303 5.938903 4.126775 35 H 6.316350 4.846947 5.700842 4.826870 6.494388 36 H 5.972325 5.788621 4.296139 6.344578 6.424868 37 H 6.863767 4.692654 5.909354 5.329419 7.510092 38 H 3.744353 5.590718 5.039705 5.600784 3.221235 39 H 4.667692 7.183080 3.362910 7.319401 4.212407 40 H 4.590469 8.503287 2.156440 9.960132 5.817966 41 H 5.634731 9.354095 2.137071 9.741053 5.273030 42 H 1.077113 6.822936 4.896177 8.239810 3.143660 43 H 7.510840 1.076284 9.768628 2.937797 8.441411 44 H 3.128142 8.504649 5.726858 8.733906 1.077067 45 H 8.999055 2.718873 11.276373 2.156665 9.516257 46 H 7.570035 4.027604 8.793647 2.139527 7.359059 47 H 10.825999 5.055028 13.115506 3.397024 10.980411 48 H 9.691004 5.882260 11.071101 3.398115 9.190997 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798886 6.118555 8.060098 7.492984 8.367611 33 H 5.703041 5.019613 6.813395 6.250768 7.054025 34 H 6.926574 6.458936 8.164628 7.770944 8.541786 35 H 6.179489 4.575999 7.105043 5.757862 6.928360 36 H 7.654754 6.269169 8.695748 7.498858 8.631320 37 H 6.517842 5.458023 7.591123 6.698812 7.673530 38 H 6.893544 5.307912 7.760131 6.386421 7.542551 39 H 8.694930 6.927784 9.576781 7.998600 9.270931 40 H 11.122733 10.214135 12.353513 11.538818 12.548575 41 H 11.112801 9.389704 12.037530 10.459816 11.744342 42 H 9.189172 8.640766 10.351876 9.866981 10.664765 43 H 2.907818 4.307816 4.240811 5.305470 5.281128 44 H 9.823851 8.506278 10.604120 9.391142 10.408793 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372401 3.318446 0.000000 34 H 9.911863 2.561013 1.772582 0.000000 35 H 8.163808 3.051389 4.246992 4.686942 0.000000 36 H 9.900555 2.502253 4.720189 4.512599 1.770709 37 H 8.970823 2.478026 4.895068 4.821553 1.768282 38 H 8.715586 4.021781 2.545518 3.482429 3.454949 39 H 10.417549 4.279220 4.488034 4.651782 3.449027 40 H 13.901905 4.516218 6.118420 4.701563 6.455065 41 H 12.882422 5.766752 6.551514 6.203973 5.486518 42 H 11.966206 4.685984 3.630047 2.540458 6.708435 43 H 6.613988 5.154434 4.596487 5.166906 5.905078 44 H 11.435255 6.842523 4.767329 5.174757 7.103102 45 H 4.570224 6.834378 5.857726 6.893436 6.666077 46 H 4.584428 5.546680 4.583436 6.002977 3.685507 47 H 2.667837 8.937479 7.673701 8.976870 8.132731 48 H 2.667356 8.015640 6.771206 8.334096 5.953148 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935827 4.793015 0.000000 39 H 3.063021 4.609918 2.380270 0.000000 40 H 4.976339 6.180871 5.966167 4.938723 0.000000 41 H 4.437157 6.202117 4.704955 2.493162 4.286208 42 H 6.206785 6.988930 4.556948 5.337471 4.234663 43 H 6.830253 5.665619 6.565831 8.234526 9.341558 44 H 7.102228 8.264602 3.738049 4.568016 6.585551 45 H 7.990458 6.771021 7.381299 9.192133 11.158468 46 H 5.410907 4.801473 4.454221 5.926756 9.462296 47 H 9.691128 8.522470 8.767274 10.625002 13.251751 48 H 7.718603 7.074477 6.512891 7.983331 11.879012 41 42 43 44 45 41 H 0.000000 42 H 6.127759 0.000000 43 H 10.392974 7.469430 0.000000 44 H 5.467082 4.156406 9.292237 0.000000 45 H 11.550014 9.156984 2.243608 10.206062 0.000000 46 H 8.379824 8.124992 4.776835 7.802335 4.282164 47 H 13.082069 11.137143 4.688178 11.499416 2.448148 48 H 10.403711 10.326828 6.323737 9.446187 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901104 0.0620181 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3307632513 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2909477760 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3097. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2315 2229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2137. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2600 2149. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 2 cycles NFock= 2 Conv=0.89D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000536 -0.000003300 -0.000001967 2 9 0.000000398 -0.000003315 -0.000000817 3 9 0.000000130 0.000000049 -0.000000517 4 8 -0.000000230 0.000001369 0.000000650 5 7 -0.000000571 -0.000001703 0.000003016 6 7 0.000000205 0.000000087 -0.000001221 7 7 -0.000000825 -0.000000065 0.000003794 8 7 -0.000000915 -0.000002257 0.000005140 9 7 -0.000000461 0.000004763 0.000000400 10 6 0.000000065 -0.000000294 -0.000000006 11 6 0.000000471 -0.000000627 -0.000001800 12 6 -0.000000113 -0.000001906 0.000001347 13 6 0.000000063 -0.000000168 -0.000000166 14 6 0.000000600 0.000001049 -0.000003084 15 6 0.000000600 -0.000000980 -0.000001880 16 6 0.000000261 -0.000001712 -0.000000480 17 6 -0.000000172 0.000001410 0.000000098 18 6 0.000000275 -0.000000646 -0.000001624 19 6 0.000000211 -0.000001679 -0.000000685 20 6 -0.000000061 0.000001528 0.000000039 21 6 -0.000000705 -0.000002790 0.000003727 22 6 0.000000577 -0.000002486 -0.000001617 23 6 0.000000051 -0.000000019 -0.000000478 24 6 0.000000234 0.000000484 -0.000000980 25 6 -0.000000983 -0.000000574 0.000005146 26 6 0.000000101 -0.000000265 -0.000001052 27 6 -0.000000056 0.000002305 -0.000000472 28 6 0.000000066 0.000000804 -0.000000472 29 6 -0.000000374 0.000003432 -0.000000314 30 6 -0.000000228 0.000002692 -0.000000274 31 6 0.000000043 0.000003936 -0.000000048 32 1 0.000000609 -0.000001803 -0.000002374 33 1 -0.000000250 -0.000001616 0.000001642 34 1 0.000000035 -0.000003145 0.000000790 35 1 0.000000394 0.000002188 -0.000002572 36 1 0.000000587 0.000001338 -0.000003187 37 1 0.000000888 0.000000729 -0.000004421 38 1 -0.000000502 0.000001432 0.000001904 39 1 -0.000000277 0.000002604 0.000000485 40 1 0.000000401 -0.000002884 -0.000001006 41 1 -0.000000234 0.000002780 0.000000251 42 1 -0.000000355 -0.000004172 0.000003048 43 1 0.000000618 -0.000003426 -0.000001632 44 1 -0.000001354 0.000000443 0.000006208 45 1 0.000000414 -0.000001653 -0.000001357 46 1 -0.000000044 0.000002877 -0.000000536 47 1 0.000000188 0.000000308 -0.000000713 48 1 -0.000000310 0.000004878 0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006208 RMS 0.000001819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000048 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 Trust test= 0.00D+00 RLast= 2.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00075 0.00244 0.00359 0.00404 0.00641 Eigenvalues --- 0.00794 0.00990 0.01272 0.01434 0.01607 Eigenvalues --- 0.01736 0.01873 0.01946 0.02119 0.02122 Eigenvalues --- 0.02180 0.02184 0.02196 0.02228 0.02231 Eigenvalues --- 0.02240 0.02243 0.02256 0.02277 0.02285 Eigenvalues --- 0.02298 0.02316 0.02320 0.02333 0.02478 Eigenvalues --- 0.02527 0.02543 0.03168 0.03503 0.03970 Eigenvalues --- 0.04941 0.05191 0.05235 0.05311 0.05580 Eigenvalues --- 0.05673 0.05746 0.06030 0.06522 0.06653 Eigenvalues --- 0.07666 0.08314 0.08608 0.09381 0.12650 Eigenvalues --- 0.14744 0.15465 0.15582 0.15985 0.15994 Eigenvalues --- 0.16001 0.16002 0.16003 0.16013 0.16015 Eigenvalues --- 0.16030 0.16051 0.16084 0.16538 0.17214 Eigenvalues --- 0.18160 0.19699 0.20648 0.21877 0.22214 Eigenvalues --- 0.22467 0.22847 0.23168 0.23953 0.24026 Eigenvalues --- 0.24262 0.24438 0.24720 0.24971 0.25105 Eigenvalues --- 0.25222 0.25862 0.26531 0.27224 0.28035 Eigenvalues --- 0.28566 0.29516 0.30061 0.30245 0.32159 Eigenvalues --- 0.32645 0.33260 0.33911 0.34716 0.34957 Eigenvalues --- 0.34992 0.35057 0.35316 0.35497 0.35909 Eigenvalues --- 0.35934 0.35958 0.36002 0.36027 0.36077 Eigenvalues --- 0.36160 0.36302 0.36451 0.36515 0.36872 Eigenvalues --- 0.37523 0.41737 0.42106 0.42449 0.43020 Eigenvalues --- 0.43562 0.44939 0.45437 0.46383 0.46883 Eigenvalues --- 0.47096 0.47469 0.48001 0.48182 0.48376 Eigenvalues --- 0.48581 0.49817 0.50041 0.51650 0.52577 Eigenvalues --- 0.53546 0.53860 0.56011 0.57375 0.61923 Eigenvalues --- 0.65481 0.66952 1.28875 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-4.11575099D-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: 0.05618 0.94382 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000726 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 -0.00000 0.00000 -0.00000 3.29415 R2 3.23189 0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 -0.00000 0.00000 2.55474 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 0.00000 -0.00000 0.00000 2.65791 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 -0.00000 0.00000 -0.00000 2.73099 R9 2.53000 0.00000 -0.00000 0.00000 0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 -0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 0.00000 -0.00000 0.00000 0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 -0.00000 -0.00000 0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 0.00000 -0.00000 0.00000 2.91671 R18 2.88452 0.00000 -0.00000 0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 0.00000 2.88375 R20 2.83492 -0.00000 -0.00000 0.00000 -0.00000 2.83492 R21 2.06056 0.00000 0.00000 -0.00000 0.00000 2.06056 R22 2.05695 -0.00000 -0.00000 0.00000 -0.00000 2.05695 R23 2.05124 0.00000 0.00000 -0.00000 0.00000 2.05124 R24 2.62685 0.00000 -0.00000 0.00000 -0.00000 2.62685 R25 2.63089 0.00000 0.00000 -0.00000 0.00000 2.63089 R26 2.05413 -0.00000 0.00000 -0.00000 0.00000 2.05413 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 -0.00000 -0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 -0.00000 0.00000 0.00000 2.60849 R30 2.62328 -0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-6.910362D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747129 -1.563768 2.599347 2 9 0 -3.557640 -0.956627 1.729429 3 9 0 -6.923131 -0.957276 -1.513401 4 8 0 -0.782905 0.324095 -1.209761 5 7 0 -2.191449 1.985873 0.816349 6 7 0 1.565468 -1.040961 0.233165 7 7 0 -1.983733 2.729473 -0.291354 8 7 0 -3.807508 3.454268 0.812072 9 7 0 8.668241 0.759145 -1.745505 10 6 0 -1.504159 -0.181151 -0.113050 11 6 0 -0.862870 -1.542494 0.272653 12 6 0 -1.381601 0.814054 1.060325 13 6 0 -2.968662 -0.393862 -0.487144 14 6 0 -0.774668 -2.470207 -0.935773 15 6 0 0.493709 -1.360422 0.886706 16 6 0 -3.929640 -0.773784 0.442630 17 6 0 -3.407237 -0.212302 -1.795935 18 6 0 2.658688 -0.932240 1.061395 19 6 0 -5.260512 -0.969858 0.133249 20 6 0 -4.733914 -0.398497 -2.159670 21 6 0 -3.287269 2.421187 1.450472 22 6 0 2.399402 -1.179309 2.382287 23 6 0 -5.637026 -0.774495 -1.183373 24 6 0 3.956223 -0.572928 0.480102 25 6 0 -2.977926 3.597058 -0.246068 26 6 0 5.120887 -0.526485 1.254036 27 6 0 4.038285 -0.268085 -0.882550 28 6 0 6.333160 -0.183560 0.688090 29 6 0 5.245841 0.075453 -1.460246 30 6 0 6.401981 0.119873 -0.675902 31 6 0 7.652169 0.472710 -1.265721 32 1 0 -1.515926 -1.984388 1.025792 33 1 0 -0.339409 1.116157 1.146260 34 1 0 -1.705985 0.376725 1.999348 35 1 0 -0.102077 -2.047179 -1.677551 36 1 0 -1.756505 -2.606809 -1.385843 37 1 0 -0.393716 -3.443799 -0.632936 38 1 0 -1.027712 1.260007 -1.300208 39 1 0 -2.679612 0.076307 -2.539471 40 1 0 -5.971671 -1.260277 0.890817 41 1 0 -5.066802 -0.256778 -3.176834 42 1 0 -3.654544 1.967355 2.355634 43 1 0 3.074138 -1.158211 3.220543 44 1 0 -3.100061 4.356497 -0.999998 45 1 0 5.085377 -0.764309 2.307556 46 1 0 3.139048 -0.304008 -1.478847 47 1 0 7.227471 -0.151332 1.293098 48 1 0 5.300250 0.309980 -2.513433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433555 0.000000 3 F 8.724415 4.673594 0.000000 4 O 4.518222 4.240076 6.279848 0.000000 5 N 4.941080 3.370238 6.039759 2.975000 0.000000 6 N 2.557699 5.337804 8.666822 3.075755 4.859655 7 N 5.851981 4.488662 6.283564 2.841004 1.350219 8 N 7.008549 4.512203 5.880192 4.799377 2.183541 9 N 9.328327 12.825412 15.687283 9.476310 11.225008 10 C 3.786426 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118849 6.345016 2.384973 3.809213 12 C 3.543179 2.884121 6.361622 2.398289 1.445178 13 C 4.970132 2.361524 4.124132 2.411467 2.822462 14 C 3.954057 4.139947 6.358161 2.807714 4.993380 15 C 1.743190 4.157723 7.805931 2.976998 4.291004 16 C 5.210342 1.351913 3.580603 3.719902 3.282786 17 C 6.197073 3.606222 3.605042 2.741977 3.624106 18 C 2.533414 6.252167 9.921767 4.310579 5.665621 19 C 6.521205 2.334039 2.340068 4.850459 4.315336 20 C 7.351729 4.101246 2.350015 4.127340 4.583234 21 C 5.785857 3.400080 5.780835 4.212656 1.338818 22 C 1.710243 5.996846 10.106202 5.028927 5.791930 23 C 7.462530 3.583495 1.340296 4.976956 4.846703 24 C 3.971303 7.626675 11.067164 5.110735 6.667412 25 C 6.971839 4.997470 6.157333 4.056983 2.084033 26 C 4.692076 8.702175 12.365381 6.453568 7.744273 27 C 4.963276 8.061923 11.001164 4.868431 6.839310 28 C 6.063136 9.975467 13.460106 7.382272 8.797263 29 C 6.277400 9.420217 12.212831 6.039068 8.009112 30 C 6.748278 10.302355 13.394785 7.207586 8.919406 31 C 8.171021 11.690755 14.647375 8.436569 10.174551 32 H 2.788263 2.391651 6.061380 3.296074 4.032762 33 H 3.236360 3.872148 7.397184 2.524854 2.072510 34 H 3.184851 2.297675 6.429431 3.339645 2.055364 35 H 4.387106 4.973705 6.909531 2.511035 5.181750 36 H 4.820566 3.958802 5.425058 3.093396 5.111903 37 H 3.909437 4.666606 7.042108 3.831608 5.900306 38 H 5.131306 4.526887 6.302203 0.971618 2.522098 39 H 6.390606 4.478994 4.486488 2.329597 3.891821 40 H 6.939269 2.573523 2.603335 5.817727 4.983284 41 H 8.299053 5.180616 2.589144 4.749586 5.407648 42 H 5.648270 2.991854 5.848637 4.864016 2.123768 43 H 2.442404 6.800334 11.063273 6.058185 6.587247 44 H 7.925004 5.990695 6.566249 4.655478 3.121625 45 H 4.420936 8.664466 12.603223 6.927689 7.920821 46 H 4.892846 7.454165 10.083422 3.981034 6.239044 47 H 6.759889 10.823932 14.448720 8.405739 9.670107 48 H 7.098054 9.902948 12.329519 6.221297 8.367892 6 7 8 9 10 6 N 0.000000 7 N 5.204625 0.000000 8 N 7.029302 2.251452 0.000000 9 N 7.589789 10.929835 13.017266 0.000000 10 C 3.206516 2.955253 4.401993 10.345374 0.000000 11 C 2.479903 4.452431 5.824903 10.010623 1.553470 12 C 3.579175 2.420420 3.594076 10.434320 1.543458 13 C 4.636369 3.280799 4.147256 11.761395 1.526422 14 C 2.980838 5.377154 6.881314 10.012637 2.539450 15 C 1.295314 4.924712 6.456569 8.845568 2.526196 16 C 5.505585 4.074077 4.245919 12.878059 2.557919 17 C 5.434309 3.597801 4.517263 12.114595 2.540626 18 C 1.375832 6.065488 7.817628 6.845012 4.390074 19 C 6.827081 4.960103 4.705838 14.160837 3.846155 20 C 6.769093 4.564898 4.953108 13.458432 3.829779 21 C 6.084189 2.197318 1.321159 12.486427 3.520831 22 C 2.309396 6.452814 7.903249 7.752071 4.739284 23 C 7.345305 5.140044 5.021094 14.398219 4.310249 24 C 2.448620 6.839888 8.752373 5.378741 5.506458 25 C 6.510247 1.320293 1.352130 12.080367 4.057653 26 C 3.734684 7.966499 9.785600 4.820146 6.773433 27 C 2.820812 6.752745 8.847832 4.820413 5.596282 28 C 4.865489 8.866554 10.774151 3.501954 7.878159 29 C 4.202281 7.789536 9.926881 3.501660 6.887908 30 C 5.056263 8.790796 10.842782 2.586243 7.931864 31 C 6.448705 9.944495 12.022110 1.159586 9.251731 32 H 3.318629 4.916727 5.905591 10.905242 2.132782 33 H 3.019181 2.715387 4.195969 9.467181 2.150701 34 H 3.978899 3.295434 3.911176 11.036065 2.194125 35 H 2.728373 5.317761 7.084799 9.208612 2.809904 36 H 4.013548 5.452105 6.765656 10.960580 2.750908 37 H 3.219031 6.383896 7.831051 10.050950 3.485432 38 H 3.790814 2.022646 4.123564 9.719087 1.926988 39 H 5.191965 3.546487 4.890359 11.396069 2.708411 40 H 7.568954 5.763617 5.188134 15.011837 4.704352 41 H 7.498669 5.171944 5.591875 13.846739 4.699460 42 H 6.387751 3.221642 2.148695 13.043395 3.915946 43 H 3.348770 7.282141 8.627442 7.722167 5.747025 44 H 7.240193 2.096561 2.144317 12.328408 4.891199 45 H 4.095045 8.302600 9.955716 5.620064 7.044245 46 H 2.439311 6.070834 8.223600 5.636788 4.841473 47 H 5.828651 9.780378 11.619058 3.483949 8.844178 48 H 4.828814 7.990494 10.192978 3.483507 7.232083 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053864 0.000000 15 C 1.500173 2.876679 3.848340 2.482303 0.000000 16 C 3.166209 3.065172 1.390071 3.838188 4.484123 17 C 3.538681 3.648949 1.392209 3.573294 4.871563 18 C 3.660040 4.401532 5.861305 4.259337 2.213818 19 C 4.436958 4.368954 2.443201 4.849397 5.816468 20 C 4.712738 4.803816 2.431764 4.633091 6.126479 21 C 4.793301 2.523224 3.432254 5.994419 5.377192 22 C 3.901907 4.474043 6.137318 4.769765 2.429245 23 C 5.049990 5.066193 2.783843 5.155509 6.497265 24 C 4.920036 5.545516 6.994402 5.290150 3.574140 25 C 5.581893 3.464106 3.998206 6.491667 6.157275 26 C 6.148230 6.642057 8.275874 6.582619 4.716053 27 C 5.194221 5.858409 7.019222 5.293079 4.109439 28 C 7.334994 7.787897 9.378129 7.641132 5.960171 29 C 6.552636 7.128941 8.285243 6.557590 5.491146 30 C 7.512741 8.005031 9.386613 7.634156 6.288139 31 C 8.884455 9.334667 10.684530 8.932032 7.696549 32 H 1.090399 2.801877 2.632335 2.152491 2.108864 33 H 2.847038 1.088493 3.444000 4.169690 2.625814 34 H 2.715828 1.085470 2.893234 4.193722 3.015677 35 H 2.153325 4.161708 3.516794 1.086999 2.720664 36 H 2.163783 4.222155 2.678455 1.088682 3.432408 37 H 2.157582 4.687469 3.994211 1.088447 2.727140 38 H 3.217930 2.428216 2.676498 3.756506 3.736839 39 H 3.718750 3.897131 2.125242 3.561655 4.885984 40 H 5.153797 5.039873 3.415774 5.639965 6.466157 41 H 5.587939 5.716722 3.414003 5.323912 6.974932 42 H 4.944825 2.859055 3.758611 6.230489 5.517232 43 H 4.933332 5.330102 7.130681 5.814602 3.485154 44 H 6.436051 4.443752 4.779769 7.212174 7.011276 45 H 6.334670 6.772638 8.533178 6.911541 4.843303 46 H 4.540589 5.304124 6.188350 4.506053 3.702657 47 H 8.272258 8.666157 10.353222 8.624341 6.853510 48 H 7.012702 7.594273 8.542608 6.864625 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619217 6.743744 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081503 2.420999 0.000000 21 C 3.411191 4.181964 6.837489 4.138593 4.803803 22 C 6.632005 7.218705 1.368586 7.986008 8.492540 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888509 7.715629 1.466494 9.231796 9.083903 25 C 4.525962 4.134928 7.348157 5.119649 4.765483 26 C 9.090190 9.062556 2.502832 10.451133 10.430094 27 C 8.093186 7.501545 2.474532 9.380403 8.865637 28 C 10.282688 10.052191 3.768504 11.633544 11.429613 29 C 9.409123 8.664367 3.750664 10.677797 10.015455 30 C 10.430346 9.878541 4.258801 11.741209 11.246263 31 C 11.773296 11.093278 5.685438 13.068108 12.448823 32 H 2.762545 3.831382 4.305309 3.980933 4.797673 33 H 4.117855 4.453413 3.632040 5.440120 5.703948 34 H 2.948166 4.200642 4.652259 4.234416 5.202572 35 H 4.557076 3.782178 4.045583 5.572170 4.940092 36 H 3.380208 2.937133 5.318560 4.155155 3.786874 37 H 4.559449 4.569075 4.300681 5.512996 5.517436 38 H 3.949047 2.841756 4.896188 4.994366 4.150330 39 H 3.343374 1.079620 6.517733 3.859914 2.142392 40 H 2.146494 3.859172 8.638275 1.078888 3.402966 41 H 3.828962 2.159402 8.837535 3.391557 1.079593 42 H 3.353968 4.695486 7.066796 4.018127 5.210591 43 H 7.544368 8.250335 2.210336 8.890065 9.512599 44 H 5.393436 4.647774 8.085992 5.858485 5.159872 45 H 9.205899 9.448166 2.733119 10.573896 10.793906 46 H 7.340239 6.554601 2.660498 8.578742 7.902909 47 H 11.206777 11.074423 4.640827 12.568411 12.452205 48 H 9.752113 8.752594 4.615231 10.962327 10.065363 21 22 23 24 25 21 C 0.000000 22 C 6.794857 0.000000 23 C 4.761395 8.801249 0.000000 24 C 7.897754 2.531738 9.738491 0.000000 25 C 2.087250 7.657518 5.201907 8.123947 0.000000 26 C 8.912039 3.017550 11.033366 1.399133 9.211117 27 C 8.144870 3.765027 9.693224 1.398743 8.035649 28 C 9.995929 4.397303 12.130002 2.417581 10.092673 29 C 9.316046 4.943855 10.919518 2.418359 9.028083 30 C 10.183275 5.202022 12.082844 2.792499 10.012903 31 C 11.438775 6.605202 13.347847 4.219156 11.126552 32 H 4.767295 4.221140 4.829878 5.677535 5.908266 33 H 3.238136 3.781271 6.088227 4.663607 3.880105 34 H 2.642262 4.407049 5.187303 5.938901 4.126775 35 H 6.316350 4.846946 5.700842 4.826870 6.494388 36 H 5.972325 5.788620 4.296139 6.344579 6.424868 37 H 6.863767 4.692653 5.909354 5.329420 7.510092 38 H 3.744353 5.590720 5.039705 5.600782 3.221235 39 H 4.667692 7.183081 3.362910 7.319400 4.212408 40 H 4.590468 8.503288 2.156440 9.960131 5.817965 41 H 5.634731 9.354095 2.137071 9.741052 5.273031 42 H 1.077113 6.822937 4.896177 8.239808 3.143660 43 H 7.510842 1.076284 9.768629 2.937797 8.441413 44 H 3.128142 8.504651 5.726858 8.733903 1.077067 45 H 8.999066 2.718873 11.276375 2.156665 9.516269 46 H 7.570016 4.027603 8.793642 2.139527 7.359037 47 H 10.826005 5.055029 13.115507 3.397024 10.980418 48 H 9.690987 5.882260 11.071096 3.398115 9.190975 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798886 6.118555 8.060097 7.492985 8.367611 33 H 5.703044 5.019602 6.813396 6.250757 7.054020 34 H 6.926576 6.458928 8.164629 7.770936 8.541782 35 H 6.179487 4.576003 7.105041 5.757866 6.928361 36 H 7.654752 6.269173 8.695747 7.498861 8.631321 37 H 6.517839 5.458031 7.591121 6.698819 7.673532 38 H 6.893546 5.307902 7.760132 6.386411 7.542546 39 H 8.694931 6.927779 9.576781 7.998596 9.270928 40 H 11.122734 10.214132 12.353513 11.538815 12.548573 41 H 11.112801 9.389701 12.037530 10.459812 11.744340 42 H 9.189175 8.640755 10.351878 9.866970 10.664760 43 H 2.907818 4.307815 4.240812 5.305469 5.281128 44 H 9.823856 8.506264 10.604123 9.391126 10.408786 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372395 3.318446 0.000000 34 H 9.911858 2.561014 1.772582 0.000000 35 H 8.163809 3.051389 4.246992 4.686942 0.000000 36 H 9.900556 2.502253 4.720189 4.512599 1.770709 37 H 8.970826 2.478026 4.895068 4.821553 1.768282 38 H 8.715581 4.021781 2.545518 3.482429 3.454948 39 H 10.417546 4.279220 4.488034 4.651782 3.449027 40 H 13.901903 4.516218 6.118420 4.701563 6.455065 41 H 12.882419 5.766751 6.551514 6.203973 5.486518 42 H 11.966200 4.685983 3.630047 2.540458 6.708434 43 H 6.613988 5.154434 4.596488 5.166907 5.905077 44 H 11.435246 6.842523 4.767329 5.174757 7.103102 45 H 4.570224 6.834377 5.857736 6.893443 6.666072 46 H 4.584428 5.546681 4.583418 6.002964 3.685514 47 H 2.667837 8.937479 7.673706 8.976874 8.132728 48 H 2.667356 8.015640 6.771191 8.334085 5.953153 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935827 4.793015 0.000000 39 H 3.063020 4.609917 2.380271 0.000000 40 H 4.976340 6.180872 5.966167 4.938723 0.000000 41 H 4.437157 6.202117 4.704956 2.493162 4.286208 42 H 6.206784 6.988930 4.556947 5.337471 4.234662 43 H 6.830252 5.665618 6.565832 8.234527 9.341558 44 H 7.102228 8.264602 3.738048 4.568017 6.585550 45 H 7.990454 6.771013 7.381306 9.192135 11.158470 46 H 5.410913 4.801486 4.454205 5.926749 9.462291 47 H 9.691125 8.522466 8.767278 10.625003 13.251752 48 H 7.718608 7.074487 6.512877 7.983325 11.879008 41 42 43 44 45 41 H 0.000000 42 H 6.127760 0.000000 43 H 10.392975 7.469431 0.000000 44 H 5.467083 4.156406 9.292239 0.000000 45 H 11.550016 9.156994 2.243610 10.206075 0.000000 46 H 8.379818 8.124975 4.776834 7.802312 4.282164 47 H 13.082070 11.137148 4.688178 11.499423 2.448148 48 H 10.403705 10.326812 6.323736 9.446164 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901103 0.0620181 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3308894937 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2910740173 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3633. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2599 200. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1612 988. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000706 -0.000003249 -0.000002028 2 9 0.000000401 -0.000003318 -0.000000826 3 9 0.000000104 0.000000047 -0.000000538 4 8 -0.000000216 0.000001378 0.000000624 5 7 -0.000000499 -0.000001743 0.000002952 6 7 0.000000351 0.000000154 -0.000001479 7 7 -0.000000827 -0.000000240 0.000004016 8 7 -0.000000943 -0.000002142 0.000005018 9 7 -0.000000395 0.000004775 0.000000377 10 6 -0.000000015 -0.000000274 0.000000040 11 6 0.000000405 -0.000000602 -0.000001880 12 6 -0.000000202 -0.000001758 0.000001330 13 6 0.000000029 -0.000000223 -0.000000092 14 6 0.000000587 0.000001010 -0.000003090 15 6 0.000000351 -0.000001076 -0.000001652 16 6 0.000000198 -0.000001707 -0.000000611 17 6 -0.000000100 0.000001418 0.000000175 18 6 0.000000353 -0.000000690 -0.000001204 19 6 0.000000289 -0.000001666 -0.000000709 20 6 -0.000000137 0.000001523 0.000000008 21 6 -0.000000507 -0.000002884 0.000003619 22 6 0.000000492 -0.000002495 -0.000001681 23 6 0.000000106 -0.000000038 -0.000000341 24 6 0.000000148 0.000000469 -0.000000987 25 6 -0.000001116 -0.000000483 0.000005202 26 6 0.000000279 -0.000000214 -0.000001026 27 6 -0.000000022 0.000002319 -0.000000605 28 6 0.000000100 0.000000888 -0.000000728 29 6 -0.000000127 0.000003429 -0.000000220 30 6 -0.000000124 0.000002699 -0.000000240 31 6 -0.000000321 0.000003838 0.000000100 32 1 0.000000630 -0.000001803 -0.000002371 33 1 -0.000000240 -0.000001634 0.000001649 34 1 0.000000049 -0.000003153 0.000000779 35 1 0.000000412 0.000002203 -0.000002592 36 1 0.000000591 0.000001344 -0.000003182 37 1 0.000000895 0.000000721 -0.000004417 38 1 -0.000000498 0.000001439 0.000001894 39 1 -0.000000269 0.000002618 0.000000459 40 1 0.000000416 -0.000002882 -0.000001027 41 1 -0.000000237 0.000002789 0.000000227 42 1 -0.000000387 -0.000004184 0.000003093 43 1 0.000000563 -0.000003421 -0.000001713 44 1 -0.000001349 0.000000446 0.000006204 45 1 0.000000389 -0.000001636 -0.000001326 46 1 -0.000000082 0.000002849 -0.000000561 47 1 0.000000110 0.000000323 -0.000000718 48 1 -0.000000340 0.000004838 0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006204 RMS 0.000001817 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 0.000000016 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= -9.55D-12 DEPred=-6.91D-12 R= 1.38D+00 Trust test= 1.38D+00 RLast= 2.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00083 0.00235 0.00283 0.00389 0.00642 Eigenvalues --- 0.00796 0.00989 0.01279 0.01429 0.01607 Eigenvalues --- 0.01738 0.01872 0.01946 0.02119 0.02122 Eigenvalues --- 0.02180 0.02183 0.02196 0.02227 0.02233 Eigenvalues --- 0.02241 0.02243 0.02256 0.02274 0.02285 Eigenvalues --- 0.02299 0.02316 0.02320 0.02333 0.02478 Eigenvalues --- 0.02530 0.02544 0.03161 0.03497 0.03993 Eigenvalues --- 0.04943 0.05177 0.05234 0.05342 0.05580 Eigenvalues --- 0.05673 0.05747 0.06027 0.06533 0.06687 Eigenvalues --- 0.07682 0.08310 0.08591 0.09389 0.12666 Eigenvalues --- 0.14718 0.15476 0.15589 0.15986 0.15996 Eigenvalues --- 0.15999 0.16001 0.16004 0.16010 0.16012 Eigenvalues --- 0.16025 0.16052 0.16084 0.16528 0.17218 Eigenvalues --- 0.18189 0.19706 0.20862 0.21895 0.22216 Eigenvalues --- 0.22529 0.22873 0.23153 0.23937 0.24013 Eigenvalues --- 0.24310 0.24422 0.24714 0.24977 0.25109 Eigenvalues --- 0.25223 0.25858 0.26503 0.27267 0.28101 Eigenvalues --- 0.28605 0.29525 0.30059 0.30403 0.32266 Eigenvalues --- 0.32658 0.33223 0.33938 0.34744 0.34958 Eigenvalues --- 0.34993 0.35060 0.35323 0.35500 0.35904 Eigenvalues --- 0.35936 0.35951 0.36001 0.36038 0.36077 Eigenvalues --- 0.36156 0.36314 0.36461 0.36511 0.36910 Eigenvalues --- 0.37655 0.41682 0.42145 0.42457 0.43017 Eigenvalues --- 0.43577 0.44935 0.45525 0.46399 0.46832 Eigenvalues --- 0.47073 0.47477 0.47952 0.48179 0.48370 Eigenvalues --- 0.48576 0.49857 0.49976 0.51669 0.52595 Eigenvalues --- 0.53543 0.53869 0.56069 0.57391 0.61982 Eigenvalues --- 0.65485 0.67227 1.28788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-1.97329639D-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: 0.89082 0.10918 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 -0.00000 -0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 0.00000 -0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 0.00000 -0.00000 0.00000 0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 -0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 -0.00000 -0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 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0.00000 -0.00000 -0.00000 3.13968 D98 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D99 -0.00204 0.00000 0.00000 -0.00000 -0.00000 -0.00204 D100 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13968 0.00000 -0.00000 0.00000 0.00000 -3.13968 D102 0.00713 -0.00000 -0.00000 0.00000 -0.00000 0.00713 D103 0.00222 0.00000 -0.00000 -0.00000 -0.00000 0.00222 D104 -3.13416 -0.00000 -0.00000 -0.00000 -0.00000 -3.13416 D105 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D106 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D107 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D108 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D109 -0.00166 -0.00000 0.00000 0.00000 0.00000 -0.00166 D110 -3.14043 -0.00000 -0.00000 -0.00000 -0.00000 -3.14043 D111 3.13478 0.00000 0.00000 0.00000 0.00000 3.13478 D112 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D113 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D114 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D115 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D120 -0.00116 0.00000 0.00000 -0.00000 0.00000 -0.00116 D121 0.00057 0.00000 -0.00000 0.00000 0.00000 0.00057 D122 3.14076 0.00000 -0.00000 0.00000 0.00000 3.14076 D123 3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 Item Value Threshold Converged? 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=-1.441088D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563773 2.599346 2 9 0 -3.557639 -0.956625 1.729430 3 9 0 -6.923133 -0.957274 -1.513398 4 8 0 -0.782905 0.324093 -1.209763 5 7 0 -2.191446 1.985873 0.816347 6 7 0 1.565467 -1.040962 0.233165 7 7 0 -1.983731 2.729472 -0.291356 8 7 0 -3.807504 3.454270 0.812072 9 7 0 8.668239 0.759150 -1.745503 10 6 0 -1.504159 -0.181152 -0.113051 11 6 0 -0.862871 -1.542495 0.272651 12 6 0 -1.381600 0.814053 1.060324 13 6 0 -2.968663 -0.393862 -0.487144 14 6 0 -0.774669 -2.470208 -0.935774 15 6 0 0.493708 -1.360425 0.886705 16 6 0 -3.929640 -0.773783 0.442631 17 6 0 -3.407238 -0.212303 -1.795935 18 6 0 2.658687 -0.932242 1.061395 19 6 0 -5.260512 -0.969856 0.133251 20 6 0 -4.733915 -0.398497 -2.159669 21 6 0 -3.287265 2.421188 1.450472 22 6 0 2.399401 -1.179312 2.382287 23 6 0 -5.637027 -0.774494 -1.183371 24 6 0 3.956222 -0.572928 0.480102 25 6 0 -2.977922 3.597058 -0.246069 26 6 0 5.120885 -0.526483 1.254037 27 6 0 4.038284 -0.268085 -0.882549 28 6 0 6.333158 -0.183557 0.688092 29 6 0 5.245841 0.075454 -1.460245 30 6 0 6.401980 0.119876 -0.675900 31 6 0 7.652168 0.472715 -1.265719 32 1 0 -1.515926 -1.984389 1.025790 33 1 0 -0.339407 1.116155 1.146258 34 1 0 -1.705983 0.376725 1.999347 35 1 0 -0.102077 -2.047181 -1.677552 36 1 0 -1.756506 -2.606809 -1.385845 37 1 0 -0.393717 -3.443801 -0.632938 38 1 0 -1.027712 1.260005 -1.300211 39 1 0 -2.679613 0.076305 -2.539471 40 1 0 -5.971671 -1.260274 0.890820 41 1 0 -5.066804 -0.256779 -3.176833 42 1 0 -3.654540 1.967357 2.355634 43 1 0 3.074138 -1.158216 3.220543 44 1 0 -3.100058 4.356496 -0.999999 45 1 0 5.085376 -0.764307 2.307557 46 1 0 3.139047 -0.304009 -1.478847 47 1 0 7.227469 -0.151328 1.293100 48 1 0 5.300249 0.309981 -2.513432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433554 0.000000 3 F 8.724414 4.673594 0.000000 4 O 4.518224 4.240076 6.279848 0.000000 5 N 4.941081 3.370238 6.039759 2.975000 0.000000 6 N 2.557699 5.337803 8.666823 3.075755 4.859653 7 N 5.851982 4.488661 6.283564 2.841004 1.350219 8 N 7.008550 4.512203 5.880194 4.799377 2.183541 9 N 9.328327 12.825410 15.687283 9.476308 11.225002 10 C 3.786427 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118850 6.345016 2.384973 3.809213 12 C 3.543180 2.884121 6.361622 2.398289 1.445177 13 C 4.970132 2.361524 4.124132 2.411467 2.822463 14 C 3.954056 4.139948 6.358162 2.807713 4.993380 15 C 1.743189 4.157722 7.805931 2.976998 4.291004 16 C 5.210341 1.351913 3.580603 3.719902 3.282786 17 C 6.197074 3.606222 3.605042 2.741977 3.624107 18 C 2.533414 6.252166 9.921767 4.310579 5.665618 19 C 6.521204 2.334039 2.340068 4.850459 4.315336 20 C 7.351729 4.101246 2.350015 4.127340 4.583235 21 C 5.785858 3.400080 5.780836 4.212657 1.338818 22 C 1.710243 5.996844 10.106201 5.028928 5.791929 23 C 7.462530 3.583495 1.340296 4.976956 4.846704 24 C 3.971303 7.626674 11.067164 5.110735 6.667409 25 C 6.971841 4.997470 6.157333 4.056983 2.084033 26 C 4.692076 8.702172 12.365381 6.453567 7.744268 27 C 4.963276 8.061921 11.001164 4.868430 6.839307 28 C 6.063136 9.975465 13.460106 7.382271 8.797258 29 C 6.277400 9.420216 12.212832 6.039068 8.009107 30 C 6.748278 10.302353 13.394786 7.207585 8.919401 31 C 8.171021 11.690753 14.647375 8.436568 10.174545 32 H 2.788263 2.391652 6.061380 3.296074 4.032763 33 H 3.236362 3.872148 7.397184 2.524854 2.072510 34 H 3.184852 2.297675 6.429431 3.339645 2.055364 35 H 4.387105 4.973706 6.909533 2.511035 5.181750 36 H 4.820566 3.958804 5.425060 3.093395 5.111904 37 H 3.909436 4.666607 7.042108 3.831607 5.900306 38 H 5.131308 4.526887 6.302203 0.971618 2.522098 39 H 6.390606 4.478994 4.486488 2.329597 3.891822 40 H 6.939267 2.573523 2.603335 5.817727 4.983284 41 H 8.299053 5.180616 2.589144 4.749586 5.407649 42 H 5.648270 2.991855 5.848639 4.864017 2.123768 43 H 2.442404 6.800332 11.063272 6.058186 6.587246 44 H 7.925005 5.990695 6.566250 4.655478 3.121625 45 H 4.420936 8.664463 12.603222 6.927689 7.920816 46 H 4.892846 7.454164 10.083423 3.981034 6.239042 47 H 6.759889 10.823929 14.448720 8.405739 9.670102 48 H 7.098054 9.902947 12.329521 6.221296 8.367888 6 7 8 9 10 6 N 0.000000 7 N 5.204623 0.000000 8 N 7.029300 2.251451 0.000000 9 N 7.589789 10.929829 13.017258 0.000000 10 C 3.206515 2.955253 4.401994 10.345373 0.000000 11 C 2.479903 4.452430 5.824903 10.010623 1.553470 12 C 3.579172 2.420420 3.594076 10.434315 1.543458 13 C 4.636369 3.280799 4.147257 11.761394 1.526422 14 C 2.980838 5.377154 6.881315 10.012638 2.539450 15 C 1.295314 4.924712 6.456569 8.845568 2.526196 16 C 5.505584 4.074076 4.245920 12.878057 2.557919 17 C 5.434309 3.597801 4.517264 12.114595 2.540626 18 C 1.375832 6.065487 7.817626 6.845012 4.390073 19 C 6.827081 4.960103 4.705839 14.160836 3.846155 20 C 6.769094 4.564898 4.953109 13.458433 3.829779 21 C 6.084187 2.197318 1.321159 12.486420 3.520831 22 C 2.309396 6.452814 7.903248 7.752071 4.739284 23 C 7.345305 5.140044 5.021095 14.398219 4.310249 24 C 2.448620 6.839885 8.752369 5.378741 5.506457 25 C 6.510245 1.320293 1.352130 12.080360 4.057653 26 C 3.734684 7.966496 9.785594 4.820146 6.773432 27 C 2.820812 6.752742 8.847828 4.820413 5.596281 28 C 4.865489 8.866550 10.774145 3.501954 7.878158 29 C 4.202281 7.789532 9.926876 3.501660 6.887907 30 C 5.056263 8.790791 10.842777 2.586243 7.931862 31 C 6.448705 9.944490 12.022103 1.159586 9.251729 32 H 3.318629 4.916727 5.905592 10.905242 2.132782 33 H 3.019178 2.715387 4.195969 9.467176 2.150700 34 H 3.978897 3.295434 3.911176 11.036060 2.194125 35 H 2.728373 5.317761 7.084800 9.208613 2.809904 36 H 4.013549 5.452104 6.765657 10.960581 2.750908 37 H 3.219033 6.383895 7.831051 10.050953 3.485432 38 H 3.790813 2.022646 4.123564 9.719084 1.926988 39 H 5.191965 3.546487 4.890361 11.396070 2.708411 40 H 7.568954 5.763617 5.188135 15.011836 4.704352 41 H 7.498670 5.171945 5.591877 13.846741 4.699460 42 H 6.387748 3.221642 2.148695 13.043388 3.915947 43 H 3.348770 7.282141 8.627441 7.722167 5.747025 44 H 7.240191 2.096561 2.144317 12.328401 4.891199 45 H 4.095045 8.302597 9.955711 5.620064 7.044244 46 H 2.439311 6.070832 8.223597 5.636787 4.841472 47 H 5.828651 9.780374 11.619051 3.483949 8.844177 48 H 4.828814 7.990490 10.192973 3.483507 7.232082 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053865 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166209 3.065172 1.390071 3.838189 4.484123 17 C 3.538681 3.648950 1.392209 3.573294 4.871563 18 C 3.660040 4.401530 5.861305 4.259337 2.213818 19 C 4.436958 4.368954 2.443201 4.849398 5.816467 20 C 4.712738 4.803816 2.431764 4.633092 6.126479 21 C 4.793301 2.523224 3.432255 5.994420 5.377192 22 C 3.901907 4.474043 6.137318 4.769765 2.429245 23 C 5.049990 5.066193 2.783843 5.155510 6.497265 24 C 4.920036 5.545513 6.994402 5.290151 3.574140 25 C 5.581893 3.464106 3.998206 6.491667 6.157275 26 C 6.148230 6.642053 8.275874 6.582620 4.716053 27 C 5.194221 5.858406 7.019222 5.293080 4.109439 28 C 7.334994 7.787893 9.378128 7.641133 5.960171 29 C 6.552636 7.128938 8.285243 6.557591 5.491146 30 C 7.512741 8.005027 9.386613 7.634157 6.288139 31 C 8.884455 9.334663 10.684530 8.932034 7.696549 32 H 1.090399 2.801877 2.632335 2.152491 2.108864 33 H 2.847038 1.088493 3.444001 4.169689 2.625813 34 H 2.715828 1.085470 2.893234 4.193722 3.015676 35 H 2.153325 4.161707 3.516796 1.086999 2.720664 36 H 2.163783 4.222155 2.678456 1.088682 3.432408 37 H 2.157582 4.687469 3.994211 1.088447 2.727140 38 H 3.217930 2.428216 2.676498 3.756505 3.736840 39 H 3.718750 3.897132 2.125242 3.561655 4.885985 40 H 5.153797 5.039873 3.415774 5.639966 6.466156 41 H 5.587939 5.716722 3.414003 5.323912 6.974932 42 H 4.944825 2.859055 3.758613 6.230490 5.517232 43 H 4.933332 5.330101 7.130681 5.814602 3.485154 44 H 6.436051 4.443752 4.779769 7.212174 7.011276 45 H 6.334671 6.772635 8.533177 6.911542 4.843303 46 H 4.540589 5.304121 6.188350 4.506053 3.702657 47 H 8.272258 8.666153 10.353221 8.624343 6.853510 48 H 7.012702 7.594269 8.542608 6.864626 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619217 6.743745 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081504 2.420999 0.000000 21 C 3.411192 4.181965 6.837486 4.138594 4.803804 22 C 6.632004 7.218705 1.368586 7.986007 8.492540 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888508 7.715629 1.466494 9.231795 9.083903 25 C 4.525962 4.134929 7.348155 5.119649 4.765484 26 C 9.090189 9.062556 2.502832 10.451132 10.430094 27 C 8.093185 7.501546 2.474532 9.380403 8.865637 28 C 10.282687 10.052191 3.768504 11.633543 11.429613 29 C 9.409122 8.664367 3.750664 10.677797 10.015455 30 C 10.430345 9.878541 4.258801 11.741208 11.246263 31 C 11.773295 11.093278 5.685438 13.068107 12.448823 32 H 2.762545 3.831381 4.305309 3.980933 4.797672 33 H 4.117855 4.453413 3.632038 5.440120 5.703948 34 H 2.948166 4.200642 4.652257 4.234416 5.202572 35 H 4.557077 3.782179 4.045583 5.572172 4.940093 36 H 3.380210 2.937133 5.318561 4.155157 3.786874 37 H 4.559450 4.569075 4.300682 5.512997 5.517436 38 H 3.949047 2.841756 4.896189 4.994366 4.150330 39 H 3.343374 1.079620 6.517734 3.859914 2.142392 40 H 2.146494 3.859172 8.638274 1.078888 3.402966 41 H 3.828962 2.159402 8.837536 3.391557 1.079593 42 H 3.353970 4.695488 7.066793 4.018128 5.210593 43 H 7.544367 8.250335 2.210335 8.890064 9.512599 44 H 5.393437 4.647774 8.085990 5.858485 5.159872 45 H 9.205897 9.448166 2.733119 10.573895 10.793905 46 H 7.340239 6.554602 2.660498 8.578742 7.902910 47 H 11.206776 11.074423 4.640827 12.568409 12.452205 48 H 9.752113 8.752595 4.615231 10.962327 10.065364 21 22 23 24 25 21 C 0.000000 22 C 6.794855 0.000000 23 C 4.761397 8.801249 0.000000 24 C 7.897750 2.531738 9.738491 0.000000 25 C 2.087250 7.657518 5.201908 8.123944 0.000000 26 C 8.912034 3.017550 11.033365 1.399133 9.211113 27 C 8.144867 3.765027 9.693225 1.398743 8.035646 28 C 9.995923 4.397303 12.130001 2.417581 10.092668 29 C 9.316041 4.943855 10.919519 2.418359 9.028078 30 C 10.183269 5.202022 12.082844 2.792499 10.012898 31 C 11.438769 6.605202 13.347847 4.219156 11.126546 32 H 4.767296 4.221140 4.829877 5.677535 5.908267 33 H 3.238136 3.781271 6.088227 4.663603 3.880106 34 H 2.642262 4.407048 5.187303 5.938898 4.126775 35 H 6.316351 4.846946 5.700844 4.826871 6.494388 36 H 5.972326 5.788620 4.296141 6.344579 6.424868 37 H 6.863768 4.692653 5.909355 5.329422 7.510092 38 H 3.744353 5.590721 5.039705 5.600781 3.221235 39 H 4.667694 7.183082 3.362910 7.319401 4.212409 40 H 4.590469 8.503286 2.156440 9.960130 5.817965 41 H 5.634733 9.354095 2.137071 9.741053 5.273032 42 H 1.077113 6.822935 4.896179 8.239803 3.143660 43 H 7.510840 1.076284 9.768628 2.937797 8.441413 44 H 3.128142 8.504651 5.726858 8.733900 1.077067 45 H 8.999060 2.718874 11.276374 2.156665 9.516265 46 H 7.570014 4.027603 8.793643 2.139527 7.359035 47 H 10.825998 5.055029 13.115507 3.397024 10.980412 48 H 9.690982 5.882260 11.071096 3.398115 9.190971 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798886 6.118555 8.060097 7.492985 8.367611 33 H 5.703040 5.019597 6.813391 6.250752 7.054015 34 H 6.926572 6.458925 8.164625 7.770932 8.541778 35 H 6.179488 4.576003 7.105042 5.757866 6.928362 36 H 7.654753 6.269173 8.695748 7.498862 8.631322 37 H 6.517841 5.458032 7.591124 6.698821 7.673535 38 H 6.893545 5.307901 7.760131 6.386410 7.542544 39 H 8.694931 6.927780 9.576781 7.998597 9.270929 40 H 11.122732 10.214131 12.353511 11.538814 12.548572 41 H 11.112802 9.389702 12.037531 10.459813 11.744341 42 H 9.189170 8.640751 10.351871 9.866965 10.664754 43 H 2.907818 4.307815 4.240812 5.305469 5.281128 44 H 9.823852 8.506261 10.604118 9.391122 10.408781 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372390 3.318446 0.000000 34 H 9.911854 2.561014 1.772582 0.000000 35 H 8.163810 3.051389 4.246990 4.686942 0.000000 36 H 9.900557 2.502253 4.720188 4.512600 1.770709 37 H 8.970829 2.478026 4.895067 4.821553 1.768282 38 H 8.715579 4.021781 2.545519 3.482430 3.454948 39 H 10.417547 4.279219 4.488034 4.651782 3.449028 40 H 13.901902 4.516217 6.118420 4.701563 6.455067 41 H 12.882420 5.766750 6.551515 6.203973 5.486520 42 H 11.966193 4.685984 3.630047 2.540458 6.708435 43 H 6.613988 5.154434 4.596488 5.166905 5.905077 44 H 11.435240 6.842523 4.767329 5.174757 7.103102 45 H 4.570224 6.834378 5.857732 6.893439 6.666073 46 H 4.584428 5.546681 4.583415 6.002962 3.685515 47 H 2.667837 8.937479 7.673701 8.976869 8.132729 48 H 2.667356 8.015640 6.771187 8.334082 5.953154 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935826 4.793014 0.000000 39 H 3.063019 4.609917 2.380271 0.000000 40 H 4.976342 6.180873 5.966167 4.938723 0.000000 41 H 4.437156 6.202117 4.704956 2.493162 4.286208 42 H 6.206787 6.988931 4.556948 5.337473 4.234664 43 H 6.830252 5.665618 6.565833 8.234528 9.341556 44 H 7.102228 8.264602 3.738048 4.568018 6.585550 45 H 7.990455 6.771016 7.381305 9.192136 11.158468 46 H 5.410913 4.801487 4.454204 5.926751 9.462291 47 H 9.691127 8.522469 8.767276 10.625003 13.251750 48 H 7.718608 7.074489 6.512875 7.983326 11.879008 41 42 43 44 45 41 H 0.000000 42 H 6.127762 0.000000 43 H 10.392975 7.469429 0.000000 44 H 5.467084 4.156406 9.292239 0.000000 45 H 11.550016 9.156988 2.243610 10.206071 0.000000 46 H 8.379820 8.124973 4.776835 7.802310 4.282164 47 H 13.082071 11.137141 4.688178 11.499417 2.448148 48 H 10.403707 10.326807 6.323736 9.446159 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901103 0.0620182 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3309488505 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2911333753 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1482. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 808 239. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1482. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3393 3096. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 1 cycles NFock= 1 Conv=0.91D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000603 -0.000003200 -0.000001990 2 9 0.000000384 -0.000003344 -0.000000807 3 9 0.000000120 0.000000021 -0.000000560 4 8 -0.000000224 0.000001414 0.000000637 5 7 -0.000000516 -0.000001689 0.000002981 6 7 0.000000247 0.000000028 -0.000001358 7 7 -0.000000742 -0.000000052 0.000003986 8 7 -0.000000981 -0.000002236 0.000005029 9 7 -0.000000364 0.000004703 0.000000340 10 6 0.000000018 -0.000000296 0.000000026 11 6 0.000000460 -0.000000632 -0.000001827 12 6 -0.000000152 -0.000001821 0.000001347 13 6 0.000000057 -0.000000178 -0.000000139 14 6 0.000000593 0.000001034 -0.000003088 15 6 0.000000481 -0.000001001 -0.000001766 16 6 0.000000253 -0.000001699 -0.000000553 17 6 -0.000000139 0.000001453 0.000000151 18 6 0.000000332 -0.000000652 -0.000001418 19 6 0.000000234 -0.000001722 -0.000000713 20 6 -0.000000088 0.000001545 0.000000024 21 6 -0.000000660 -0.000002924 0.000003612 22 6 0.000000515 -0.000002478 -0.000001639 23 6 0.000000085 -0.000000028 -0.000000396 24 6 0.000000170 0.000000492 -0.000000995 25 6 -0.000001053 -0.000000543 0.000005196 26 6 0.000000237 -0.000000231 -0.000001029 27 6 -0.000000032 0.000002354 -0.000000567 28 6 0.000000106 0.000000845 -0.000000728 29 6 -0.000000155 0.000003435 -0.000000202 30 6 -0.000000090 0.000002709 -0.000000290 31 6 -0.000000366 0.000003869 0.000000140 32 1 0.000000628 -0.000001807 -0.000002378 33 1 -0.000000248 -0.000001622 0.000001653 34 1 0.000000041 -0.000003156 0.000000775 35 1 0.000000393 0.000002198 -0.000002581 36 1 0.000000586 0.000001333 -0.000003184 37 1 0.000000899 0.000000726 -0.000004423 38 1 -0.000000499 0.000001429 0.000001910 39 1 -0.000000275 0.000002634 0.000000480 40 1 0.000000410 -0.000002904 -0.000001021 41 1 -0.000000233 0.000002795 0.000000241 42 1 -0.000000391 -0.000004196 0.000003060 43 1 0.000000606 -0.000003417 -0.000001657 44 1 -0.000001348 0.000000448 0.000006215 45 1 0.000000393 -0.000001652 -0.000001327 46 1 -0.000000073 0.000002876 -0.000000540 47 1 0.000000129 0.000000292 -0.000000713 48 1 -0.000000345 0.000004848 0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006215 RMS 0.000001819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000313 RMS 0.000000088 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 Trust test= 0.00D+00 RLast= 6.66D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00053 0.00123 0.00336 0.00407 0.00649 Eigenvalues --- 0.00799 0.00992 0.01286 0.01455 0.01608 Eigenvalues --- 0.01775 0.01871 0.01950 0.02121 0.02127 Eigenvalues --- 0.02180 0.02187 0.02199 0.02231 0.02232 Eigenvalues --- 0.02241 0.02253 0.02256 0.02274 0.02288 Eigenvalues --- 0.02297 0.02317 0.02319 0.02332 0.02484 Eigenvalues --- 0.02537 0.02616 0.03160 0.03505 0.03982 Eigenvalues --- 0.04951 0.05207 0.05239 0.05444 0.05596 Eigenvalues --- 0.05678 0.05748 0.06051 0.06517 0.06784 Eigenvalues --- 0.07904 0.08374 0.08832 0.09397 0.12826 Eigenvalues --- 0.14887 0.15565 0.15610 0.15985 0.15997 Eigenvalues --- 0.16001 0.16003 0.16006 0.16012 0.16021 Eigenvalues --- 0.16042 0.16065 0.16090 0.16731 0.17466 Eigenvalues --- 0.18276 0.19736 0.20668 0.21919 0.22314 Eigenvalues --- 0.22576 0.22904 0.23355 0.23966 0.24166 Eigenvalues --- 0.24320 0.24496 0.24717 0.24973 0.25089 Eigenvalues --- 0.25306 0.25863 0.26489 0.27308 0.28064 Eigenvalues --- 0.28710 0.29537 0.30173 0.30576 0.32301 Eigenvalues --- 0.32703 0.33471 0.34116 0.34729 0.34962 Eigenvalues --- 0.34993 0.35068 0.35355 0.35530 0.35929 Eigenvalues --- 0.35942 0.35973 0.36005 0.36033 0.36087 Eigenvalues --- 0.36179 0.36343 0.36453 0.36558 0.37034 Eigenvalues --- 0.37938 0.41915 0.42229 0.42464 0.43021 Eigenvalues --- 0.43566 0.45025 0.45609 0.46402 0.46995 Eigenvalues --- 0.47287 0.47478 0.48128 0.48221 0.48374 Eigenvalues --- 0.48716 0.49914 0.50785 0.52272 0.52634 Eigenvalues --- 0.53695 0.53886 0.56026 0.57405 0.62259 Eigenvalues --- 0.65491 0.66956 1.28957 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-1.98401662D-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: 0.03512 0.96488 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 -0.00000 -0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 -0.00000 -0.00000 0.00000 -0.00000 1.83609 R7 2.55154 0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 0.00000 0.00000 -0.00000 0.00000 2.73099 R9 2.53000 0.00000 0.00000 -0.00000 0.00000 2.53000 R10 2.44779 -0.00000 -0.00000 0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 -0.00000 0.00000 0.00000 2.59995 R12 2.49499 -0.00000 -0.00000 0.00000 -0.00000 2.49499 R13 2.49663 -0.00000 -0.00000 0.00000 -0.00000 2.49663 R14 2.55516 0.00000 0.00000 -0.00000 0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 -0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 -0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 -0.00000 0.00000 0.00000 2.83492 R21 2.06056 0.00000 -0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 -0.00000 -0.00000 0.00000 -0.00000 2.05695 R23 2.05124 -0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 -0.00000 -0.00000 0.00000 -0.00000 2.05413 R27 2.05731 0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 0.00000 -0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 -0.00000 0.00000 2.60849 R30 2.62328 -0.00000 -0.00000 0.00000 -0.00000 2.62328 R31 2.04019 -0.00000 -0.00000 0.00000 0.00000 2.04019 R32 2.58625 0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 0.00000 -0.00000 0.00000 0.00000 2.77127 R34 2.61399 0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 -0.00000 -0.00000 0.00000 0.00000 2.61175 R37 2.04014 -0.00000 -0.00000 0.00000 0.00000 2.04014 R38 2.03545 -0.00000 -0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 0.00000 -0.00000 0.00000 0.00000 2.64398 R41 2.64324 -0.00000 -0.00000 0.00000 0.00000 2.64324 R42 2.03536 -0.00000 -0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 0.00000 0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 0.00000 -0.00000 0.00000 0.00000 2.04206 R45 2.61161 -0.00000 -0.00000 0.00000 0.00000 2.61161 R46 2.04011 -0.00000 -0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 -0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 -0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 -0.00000 -0.00000 0.00000 -0.00000 1.56033 A2 1.86440 -0.00000 -0.00000 0.00000 0.00000 1.86440 A3 2.09306 0.00000 -0.00000 -0.00000 -0.00000 2.09306 A4 1.91285 0.00000 0.00000 -0.00000 -0.00000 1.91285 A5 2.26836 -0.00000 -0.00000 0.00000 0.00000 2.26836 A6 1.95327 0.00000 0.00000 0.00000 0.00000 1.95327 A7 1.79047 -0.00000 -0.00000 0.00000 0.00000 1.79047 A8 1.79172 0.00000 0.00000 -0.00000 -0.00000 1.79172 A9 1.87203 0.00000 0.00000 -0.00000 -0.00000 1.87203 A10 1.89699 0.00000 -0.00000 0.00000 0.00000 1.89699 A11 1.92939 0.00000 -0.00000 0.00000 0.00000 1.92939 A12 1.92145 0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91219 -0.00000 0.00000 0.00000 0.00000 1.91219 A14 1.93088 -0.00000 -0.00000 -0.00000 -0.00000 1.93088 A15 1.93906 0.00000 -0.00000 -0.00000 -0.00000 1.93906 A16 1.94826 0.00000 -0.00000 -0.00000 -0.00000 1.94826 A17 1.85396 -0.00000 -0.00000 0.00000 0.00000 1.85396 A18 1.92373 -0.00000 0.00000 -0.00000 -0.00000 1.92373 A19 1.91261 0.00000 -0.00000 0.00000 -0.00000 1.91261 A20 1.88394 0.00000 0.00000 0.00000 0.00000 1.88394 A21 1.92835 -0.00000 -0.00000 -0.00000 -0.00000 1.92835 A22 1.90162 0.00000 -0.00000 -0.00000 -0.00000 1.90162 A23 1.88101 0.00000 -0.00000 0.00000 0.00000 1.88101 A24 1.89125 0.00000 0.00000 0.00000 0.00000 1.89126 A25 1.95427 -0.00000 -0.00000 -0.00000 -0.00000 1.95427 A26 1.90673 -0.00000 0.00000 -0.00000 -0.00000 1.90673 A27 2.13819 0.00000 -0.00000 0.00000 0.00000 2.13819 A28 2.11118 -0.00000 -0.00000 0.00000 -0.00000 2.11118 A29 2.03382 -0.00000 0.00000 -0.00000 -0.00000 2.03382 A30 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A31 1.93000 0.00000 0.00000 -0.00000 -0.00000 1.93000 A32 1.92164 -0.00000 0.00000 -0.00000 0.00000 1.92164 A33 1.90154 0.00000 0.00000 0.00000 0.00000 1.90154 A34 1.89801 0.00000 -0.00000 -0.00000 -0.00000 1.89801 A35 1.89487 -0.00000 -0.00000 0.00000 -0.00000 1.89487 A36 1.98688 -0.00000 0.00000 -0.00000 -0.00000 1.98688 A37 2.11701 0.00000 -0.00000 0.00000 0.00000 2.11701 A38 2.17928 -0.00000 -0.00000 0.00000 -0.00000 2.17928 A39 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A40 2.04815 -0.00000 -0.00000 -0.00000 -0.00000 2.04815 A41 2.15969 -0.00000 -0.00000 0.00000 0.00000 2.15969 A42 2.12927 0.00000 0.00000 -0.00000 -0.00000 2.12927 A43 2.06007 -0.00000 -0.00000 0.00000 0.00000 2.06007 A44 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A45 2.00006 -0.00000 -0.00000 -0.00000 -0.00000 2.00006 A46 2.07577 -0.00000 0.00000 0.00000 0.00000 2.07577 A47 2.20735 0.00000 -0.00000 0.00000 0.00000 2.20735 A48 2.04396 -0.00000 -0.00000 -0.00000 -0.00000 2.04396 A49 2.11342 -0.00000 -0.00000 -0.00000 -0.00000 2.11342 A50 2.12580 0.00000 0.00000 0.00000 0.00000 2.12580 A51 2.06677 0.00000 0.00000 -0.00000 0.00000 2.06677 A52 2.12228 -0.00000 0.00000 -0.00000 -0.00000 2.12228 A53 2.09413 -0.00000 -0.00000 0.00000 -0.00000 2.09413 A54 1.92590 -0.00000 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A73 2.07370 -0.00000 -0.00000 0.00000 0.00000 2.07370 A74 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A75 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A76 2.09970 -0.00000 -0.00000 -0.00000 -0.00000 2.09970 A77 2.09308 -0.00000 0.00000 0.00000 0.00000 2.09308 A78 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A79 2.10072 -0.00000 -0.00000 -0.00000 -0.00000 2.10072 A80 2.09262 0.00000 -0.00000 0.00000 0.00000 2.09262 A81 2.09381 0.00000 -0.00000 -0.00000 -0.00000 2.09381 A82 2.09419 0.00000 0.00000 0.00000 0.00000 2.09419 A83 2.09518 -0.00000 0.00000 0.00000 0.00000 2.09518 A84 3.14188 0.00000 -0.00000 -0.00000 -0.00000 3.14188 A85 3.14202 0.00000 -0.00000 0.00000 0.00000 3.14202 D1 0.00568 -0.00000 -0.00000 0.00000 0.00000 0.00568 D2 -3.13061 -0.00000 -0.00000 0.00000 0.00000 -3.13061 D3 -0.00497 -0.00000 0.00000 -0.00000 -0.00000 -0.00497 D4 3.13808 0.00000 0.00000 0.00000 0.00000 3.13808 D5 -2.89022 -0.00000 0.00000 0.00000 0.00000 -2.89022 D6 -0.81325 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-9.854091D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747129 -1.563757 2.599348 2 9 0 -3.557642 -0.956637 1.729426 3 9 0 -6.923128 -0.957281 -1.513410 4 8 0 -0.782905 0.324104 -1.209755 5 7 0 -2.191456 1.985873 0.816357 6 7 0 1.565470 -1.040959 0.233164 7 7 0 -1.983738 2.729478 -0.291342 8 7 0 -3.807520 3.454263 0.812080 9 7 0 8.668248 0.759123 -1.745511 10 6 0 -1.504160 -0.181147 -0.113047 11 6 0 -0.862869 -1.542490 0.272652 12 6 0 -1.381607 0.814054 1.060332 13 6 0 -2.968662 -0.393860 -0.487144 14 6 0 -0.774665 -2.470199 -0.935776 15 6 0 0.493710 -1.360417 0.886706 16 6 0 -3.929640 -0.773790 0.442626 17 6 0 -3.407235 -0.212296 -1.795935 18 6 0 2.658690 -0.932235 1.061394 19 6 0 -5.260511 -0.969866 0.133243 20 6 0 -4.733911 -0.398492 -2.159673 21 6 0 -3.287280 2.421181 1.450478 22 6 0 2.399403 -1.179299 2.382287 23 6 0 -5.637024 -0.774498 -1.183379 24 6 0 3.956225 -0.572927 0.480100 25 6 0 -2.977934 3.597060 -0.246057 26 6 0 5.120886 -0.526469 1.254037 27 6 0 4.038292 -0.268104 -0.882556 28 6 0 6.333161 -0.183550 0.688090 29 6 0 5.245849 0.075428 -1.460253 30 6 0 6.401986 0.119862 -0.675906 31 6 0 7.652175 0.472694 -1.265726 32 1 0 -1.515923 -1.984387 1.025790 33 1 0 -0.339416 1.116160 1.146270 34 1 0 -1.705992 0.376722 1.999352 35 1 0 -0.102075 -2.047168 -1.677554 36 1 0 -1.756502 -2.606803 -1.385846 37 1 0 -0.393710 -3.443791 -0.632942 38 1 0 -1.027713 1.260016 -1.300200 39 1 0 -2.679610 0.076319 -2.539468 40 1 0 -5.971670 -1.260290 0.890808 41 1 0 -5.066799 -0.256769 -3.176837 42 1 0 -3.654558 1.967345 2.355636 43 1 0 3.074139 -1.158199 3.220543 44 1 0 -3.100069 4.356500 -0.999984 45 1 0 5.085374 -0.764277 2.307561 46 1 0 3.139057 -0.304039 -1.478856 47 1 0 7.227469 -0.151310 1.293101 48 1 0 5.300261 0.309939 -2.513444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433555 0.000000 3 F 8.724416 4.673594 0.000000 4 O 4.518217 4.240076 6.279848 0.000000 5 N 4.941074 3.370241 6.039759 2.974999 0.000000 6 N 2.557699 5.337807 8.666823 3.075756 4.859662 7 N 5.851973 4.488665 6.283566 2.841004 1.350219 8 N 7.008544 4.512206 5.880190 4.799376 2.183541 9 N 9.328327 12.825420 15.687285 9.476316 11.225028 10 C 3.786423 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118848 6.345016 2.384973 3.809213 12 C 3.543173 2.884122 6.361622 2.398289 1.445177 13 C 4.970130 2.361524 4.124132 2.411467 2.822462 14 C 3.954060 4.139943 6.358159 2.807715 4.993380 15 C 1.743190 4.157724 7.805932 2.976996 4.291005 16 C 5.210342 1.351913 3.580603 3.719902 3.282788 17 C 6.197072 3.606222 3.605042 2.741977 3.624105 18 C 2.533414 6.252171 9.921768 4.310578 5.665626 19 C 6.521206 2.334039 2.340068 4.850459 4.315337 20 C 7.351729 4.101246 2.350015 4.127340 4.583233 21 C 5.785853 3.400083 5.780833 4.212655 1.338818 22 C 1.710243 5.996848 10.106203 5.028923 5.791928 23 C 7.462531 3.583495 1.340296 4.976956 4.846703 24 C 3.971303 7.626680 11.067165 5.110737 6.667422 25 C 6.971832 4.997474 6.157334 4.056982 2.084033 26 C 4.692076 8.702177 12.365381 6.453565 7.744274 27 C 4.963277 8.061931 11.001167 4.868440 6.839333 28 C 6.063136 9.975471 13.460106 7.382271 8.797269 29 C 6.277401 9.420226 12.212834 6.039078 8.009136 30 C 6.748278 10.302362 13.394787 7.207591 8.919422 31 C 8.171021 11.690762 14.647376 8.436575 10.174569 32 H 2.788264 2.391650 6.061382 3.296074 4.032762 33 H 3.236351 3.872149 7.397183 2.524854 2.072510 34 H 3.184848 2.297676 6.429430 3.339645 2.055364 35 H 4.387108 4.973702 6.909527 2.511035 5.181750 36 H 4.820568 3.958796 5.425055 3.093398 5.111903 37 H 3.909442 4.666603 7.042106 3.831608 5.900306 38 H 5.131299 4.526888 6.302204 0.971618 2.522098 39 H 6.390604 4.478995 4.486488 2.329597 3.891818 40 H 6.939270 2.573523 2.603335 5.817728 4.983286 41 H 8.299053 5.180616 2.589144 4.749586 5.407646 42 H 5.648267 2.991856 5.848633 4.864015 2.123768 43 H 2.442403 6.800336 11.063274 6.058181 6.587245 44 H 7.924996 5.990699 6.566252 4.655477 3.121625 45 H 4.420936 8.664466 12.603222 6.927683 7.920813 46 H 4.892847 7.454175 10.083426 3.981051 6.239076 47 H 6.759888 10.823934 14.448720 8.405737 9.670108 48 H 7.098054 9.902959 12.329523 6.221311 8.367924 6 7 8 9 10 6 N 0.000000 7 N 5.204630 0.000000 8 N 7.029309 2.251452 0.000000 9 N 7.589789 10.929854 13.017290 0.000000 10 C 3.206519 2.955253 4.401993 10.345382 0.000000 11 C 2.479903 4.452431 5.824903 10.010623 1.553471 12 C 3.579182 2.420419 3.594076 10.434335 1.543458 13 C 4.636371 3.280801 4.147254 11.761400 1.526422 14 C 2.980835 5.377155 6.881313 10.012631 2.539449 15 C 1.295314 4.924712 6.456570 8.845568 2.526196 16 C 5.505587 4.074080 4.245921 12.878064 2.557919 17 C 5.434310 3.597801 4.517258 12.114598 2.540626 18 C 1.375833 6.065491 7.817634 6.845012 4.390075 19 C 6.827083 4.960106 4.705839 14.160842 3.846155 20 C 6.769094 4.564899 4.953103 13.458435 3.829779 21 C 6.084197 2.197318 1.321159 12.486450 3.520830 22 C 2.309396 6.452810 7.903249 7.752071 4.739283 23 C 7.345306 5.140046 5.021092 14.398222 4.310249 24 C 2.448620 6.839896 8.752384 5.378741 5.506462 25 C 6.510252 1.320293 1.352130 12.080389 4.057653 26 C 3.734684 7.966497 9.785602 4.820146 6.773434 27 C 2.820812 6.752768 8.847857 4.820413 5.596291 28 C 4.865489 8.866557 10.774158 3.501954 7.878161 29 C 4.202281 7.789561 9.926909 3.501660 6.887918 30 C 5.056263 8.790811 10.842801 2.586243 7.931870 31 C 6.448705 9.944512 12.022131 1.159586 9.251737 32 H 3.318628 4.916727 5.905591 10.905241 2.132783 33 H 3.019190 2.715386 4.195969 9.467200 2.150701 34 H 3.978907 3.295434 3.911176 11.036081 2.194125 35 H 2.728371 5.317761 7.084797 9.208607 2.809904 36 H 4.013547 5.452106 6.765654 10.960575 2.750908 37 H 3.219026 6.383896 7.831050 10.050939 3.485432 38 H 3.790816 2.022646 4.123563 9.719098 1.926988 39 H 5.191965 3.546485 4.890354 11.396072 2.708411 40 H 7.568955 5.763621 5.188136 15.011842 4.704352 41 H 7.498669 5.171944 5.591869 13.846740 4.699460 42 H 6.387759 3.221642 2.148695 13.043417 3.915945 43 H 3.348770 7.282135 8.627441 7.722168 5.747023 44 H 7.240198 2.096561 2.144317 12.328430 4.891199 45 H 4.095046 8.302588 9.955708 5.620064 7.044242 46 H 2.439311 6.070868 8.223634 5.636787 4.841487 47 H 5.828652 9.780376 11.619059 3.483948 8.844178 48 H 4.828814 7.990528 10.193015 3.483507 7.232096 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053863 0.000000 15 C 1.500173 2.876680 3.848340 2.482303 0.000000 16 C 3.166209 3.065172 1.390071 3.838185 4.484124 17 C 3.538682 3.648948 1.392209 3.573294 4.871563 18 C 3.660041 4.401537 5.861306 4.259336 2.213818 19 C 4.436958 4.368954 2.443201 4.849394 5.816468 20 C 4.712739 4.803815 2.431764 4.633091 6.126479 21 C 4.793301 2.523224 3.432252 5.994418 5.377194 22 C 3.901907 4.474043 6.137318 4.769766 2.429245 23 C 5.049990 5.066193 2.783843 5.155507 6.497266 24 C 4.920036 5.545525 6.994405 5.290148 3.574140 25 C 5.581893 3.464106 3.998206 6.491667 6.157275 26 C 6.148231 6.642059 8.275874 6.582620 4.716053 27 C 5.194221 5.858428 7.019229 5.293071 4.109439 28 C 7.334995 7.787902 9.378130 7.641131 5.960172 29 C 6.552637 7.128961 8.285250 6.557582 5.491146 30 C 7.512742 8.005045 9.386618 7.634151 6.288140 31 C 8.884455 9.334682 10.684535 8.932027 7.696549 32 H 1.090399 2.801876 2.632337 2.152491 2.108864 33 H 2.847038 1.088493 3.444000 4.169691 2.625815 34 H 2.715828 1.085470 2.893233 4.193722 3.015680 35 H 2.153325 4.161708 3.516792 1.086999 2.720665 36 H 2.163783 4.222155 2.678453 1.088682 3.432408 37 H 2.157582 4.687469 3.994210 1.088447 2.727140 38 H 3.217930 2.428216 2.676499 3.756507 3.736837 39 H 3.718751 3.897130 2.125242 3.561657 4.885984 40 H 5.153796 5.039873 3.415774 5.639961 6.466158 41 H 5.587940 5.716721 3.414003 5.323912 6.974932 42 H 4.944824 2.859055 3.758609 6.230487 5.517235 43 H 4.933332 5.330101 7.130680 5.814604 3.485154 44 H 6.436051 4.443752 4.779770 7.212174 7.011276 45 H 6.334672 6.772633 8.533176 6.911545 4.843304 46 H 4.540589 5.304150 6.188359 4.506040 3.702658 47 H 8.272259 8.666159 10.353222 8.624343 6.853510 48 H 7.012702 7.594298 8.542617 6.864614 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619219 6.743745 0.000000 19 C 1.380356 2.780337 7.973495 0.000000 20 C 2.749484 1.388180 8.081504 2.420999 0.000000 21 C 3.411192 4.181960 6.837496 4.138593 4.803799 22 C 6.632006 7.218704 1.368586 7.986009 8.492539 23 C 2.357765 2.379759 8.595508 1.383266 1.382079 24 C 7.888512 7.715630 1.466494 9.231798 9.083903 25 C 4.525964 4.134926 7.348161 5.119652 4.765481 26 C 9.090192 9.062555 2.502832 10.451134 10.430093 27 C 8.093192 7.501550 2.474533 9.380408 8.865640 28 C 10.282690 10.052190 3.768504 11.633546 11.429612 29 C 9.409129 8.664372 3.750664 10.677803 10.015458 30 C 10.430351 9.878543 4.258801 11.741212 11.246264 31 C 11.773301 11.093281 5.685438 13.068112 12.448825 32 H 2.762545 3.831384 4.305309 3.980934 4.797675 33 H 4.117855 4.453412 3.632047 5.440120 5.703947 34 H 2.948166 4.200640 4.652266 4.234415 5.202571 35 H 4.557073 3.782176 4.045582 5.572166 4.940089 36 H 3.380204 2.937134 5.318559 4.155151 3.786874 37 H 4.559447 4.569076 4.300678 5.512994 5.517436 38 H 3.949049 2.841756 4.896188 4.994367 4.150330 39 H 3.343374 1.079620 6.517732 3.859914 2.142392 40 H 2.146494 3.859172 8.638277 1.078888 3.402966 41 H 3.828962 2.159402 8.837535 3.391557 1.079593 42 H 3.353967 4.695482 7.066804 4.018125 5.210586 43 H 7.544369 8.250333 2.210335 8.890067 9.512598 44 H 5.393440 4.647772 8.085994 5.858489 5.159871 45 H 9.205898 9.448163 2.733119 10.573896 10.793903 46 H 7.340247 6.554609 2.660499 8.578749 7.902914 47 H 11.206778 11.074422 4.640827 12.568411 12.452204 48 H 9.752122 8.752602 4.615231 10.962333 10.065368 21 22 23 24 25 21 C 0.000000 22 C 6.794857 0.000000 23 C 4.761393 8.801250 0.000000 24 C 7.897765 2.531738 9.738492 0.000000 25 C 2.087250 7.657515 5.201908 8.123956 0.000000 26 C 8.912042 3.017550 11.033366 1.399133 9.211116 27 C 8.144894 3.765027 9.693228 1.398743 8.035673 28 C 9.995937 4.397303 12.130002 2.417581 10.092677 29 C 9.316072 4.943855 10.919522 2.418359 9.028110 30 C 10.183293 5.202022 12.082846 2.792499 10.012920 31 C 11.438796 6.605202 13.347849 4.219156 11.126572 32 H 4.767295 4.221140 4.829880 5.677535 5.908267 33 H 3.238137 3.781269 6.088227 4.663618 3.880105 34 H 2.642262 4.407052 5.187302 5.938911 4.126775 35 H 6.316349 4.846947 5.700839 4.826868 6.494387 36 H 5.972323 5.788621 4.296136 6.344577 6.424868 37 H 6.863766 4.692655 5.909353 5.329414 7.510091 38 H 3.744352 5.590715 5.039706 5.600785 3.221234 39 H 4.667688 7.183079 3.362910 7.319401 4.212404 40 H 4.590470 8.503290 2.156440 9.960134 5.817969 41 H 5.634727 9.354094 2.137071 9.741052 5.273028 42 H 1.077113 6.822940 4.896173 8.239820 3.143660 43 H 7.510842 1.076284 9.768629 2.937797 8.441409 44 H 3.128142 8.504647 5.726860 8.733910 1.077067 45 H 8.999060 2.718873 11.276373 2.156666 9.516257 46 H 7.570048 4.027604 8.793647 2.139527 7.359072 47 H 10.826007 5.055028 13.115507 3.397024 10.980416 48 H 9.691020 5.882260 11.071101 3.398115 9.191012 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798887 6.118554 8.060097 7.492984 8.367611 33 H 5.703047 5.019626 6.813402 6.250781 7.054036 34 H 6.926580 6.458946 8.164636 7.770955 8.541796 35 H 6.179489 4.575995 7.105041 5.757858 6.928357 36 H 7.654753 6.269166 8.695746 7.498854 8.631317 37 H 6.517839 5.458015 7.591119 6.698804 7.673523 38 H 6.893543 5.307917 7.760132 6.386427 7.542554 39 H 8.694929 6.927784 9.576780 7.998600 9.270930 40 H 11.122736 10.214137 12.353515 11.538820 12.548577 41 H 11.112799 9.389703 12.037529 10.459814 11.744340 42 H 9.189181 8.640778 10.351888 9.866995 10.664779 43 H 2.907818 4.307816 4.240811 5.305470 5.281129 44 H 9.823854 8.506288 10.604125 9.391154 10.408802 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372413 3.318445 0.000000 34 H 9.911873 2.561013 1.772582 0.000000 35 H 8.163804 3.051389 4.246994 4.686943 0.000000 36 H 9.900552 2.502252 4.720190 4.512598 1.770709 37 H 8.970816 2.478026 4.895068 4.821554 1.768281 38 H 8.715591 4.021781 2.545518 3.482429 3.454949 39 H 10.417548 4.279222 4.488033 4.651781 3.449027 40 H 13.901908 4.516218 6.118420 4.701563 6.455061 41 H 12.882420 5.766754 6.551514 6.203972 5.486516 42 H 11.966221 4.685983 3.630048 2.540458 6.708433 43 H 6.613988 5.154434 4.596485 5.166908 5.905079 44 H 11.435266 6.842524 4.767328 5.174757 7.103101 45 H 4.570224 6.834379 5.857729 6.893441 6.666077 46 H 4.584428 5.546680 4.583451 6.002988 3.685501 47 H 2.667837 8.937479 7.673708 8.976878 8.132730 48 H 2.667356 8.015639 6.771222 8.334108 5.953142 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935829 4.793015 0.000000 39 H 3.063024 4.609920 2.380270 0.000000 40 H 4.976334 6.180869 5.966169 4.938723 0.000000 41 H 4.437158 6.202118 4.704956 2.493162 4.286208 42 H 6.206781 6.988929 4.556947 5.337466 4.234662 43 H 6.830253 5.665620 6.565826 8.234524 9.341561 44 H 7.102228 8.264602 3.738048 4.568013 6.585554 45 H 7.990458 6.771021 7.381297 9.192131 11.158470 46 H 5.410902 4.801464 4.454229 5.926757 9.462297 47 H 9.691127 8.522467 8.767274 10.625000 13.251753 48 H 7.718598 7.074467 6.512900 7.983332 11.879014 41 42 43 44 45 41 H 0.000000 42 H 6.127754 0.000000 43 H 10.392974 7.469434 0.000000 44 H 5.467080 4.156406 9.292233 0.000000 45 H 11.550013 9.156991 2.243609 10.206061 0.000000 46 H 8.379823 8.125005 4.776836 7.802348 4.282164 47 H 13.082068 11.137154 4.688178 11.499419 2.448148 48 H 10.403709 10.326844 6.323737 9.446203 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901105 0.0620180 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3305923445 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2907768690 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3342. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1621 1460. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3342. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 3314 2778. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 3 cycles NFock= 3 Conv=0.47D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000681 -0.000003248 -0.000002048 2 9 0.000000392 -0.000003308 -0.000000828 3 9 0.000000109 0.000000049 -0.000000526 4 8 -0.000000229 0.000001388 0.000000613 5 7 -0.000000515 -0.000001701 0.000002941 6 7 0.000000354 0.000000164 -0.000001487 7 7 -0.000000845 -0.000000242 0.000003935 8 7 -0.000000912 -0.000002130 0.000005056 9 7 -0.000000425 0.000004781 0.000000381 10 6 0.000000015 -0.000000289 0.000000040 11 6 0.000000410 -0.000000590 -0.000001881 12 6 -0.000000188 -0.000001763 0.000001352 13 6 0.000000041 -0.000000196 -0.000000133 14 6 0.000000593 0.000001001 -0.000003095 15 6 0.000000382 -0.000001093 -0.000001622 16 6 0.000000221 -0.000001710 -0.000000541 17 6 -0.000000115 0.000001408 0.000000154 18 6 0.000000330 -0.000000674 -0.000001240 19 6 0.000000274 -0.000001665 -0.000000686 20 6 -0.000000110 0.000001521 0.000000014 21 6 -0.000000556 -0.000002915 0.000003679 22 6 0.000000506 -0.000002519 -0.000001671 23 6 0.000000083 -0.000000026 -0.000000412 24 6 0.000000194 0.000000480 -0.000000984 25 6 -0.000001091 -0.000000506 0.000005193 26 6 0.000000220 -0.000000243 -0.000001024 27 6 -0.000000048 0.000002320 -0.000000580 28 6 0.000000073 0.000000850 -0.000000627 29 6 -0.000000220 0.000003436 -0.000000258 30 6 -0.000000151 0.000002704 -0.000000250 31 6 -0.000000160 0.000003869 0.000000047 32 1 0.000000622 -0.000001805 -0.000002366 33 1 -0.000000240 -0.000001634 0.000001646 34 1 0.000000050 -0.000003161 0.000000774 35 1 0.000000407 0.000002204 -0.000002584 36 1 0.000000590 0.000001344 -0.000003181 37 1 0.000000894 0.000000724 -0.000004414 38 1 -0.000000501 0.000001431 0.000001901 39 1 -0.000000272 0.000002608 0.000000468 40 1 0.000000404 -0.000002879 -0.000001018 41 1 -0.000000234 0.000002782 0.000000237 42 1 -0.000000380 -0.000004176 0.000003075 43 1 0.000000577 -0.000003426 -0.000001710 44 1 -0.000001349 0.000000445 0.000006198 45 1 0.000000390 -0.000001651 -0.000001348 46 1 -0.000000079 0.000002866 -0.000000549 47 1 0.000000143 0.000000309 -0.000000714 48 1 -0.000000337 0.000004867 0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006198 RMS 0.000001817 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 0.000000030 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= -6.23D-11 DEPred=-9.85D-12 R= 6.32D+00 Trust test= 6.32D+00 RLast= 3.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00085 0.00177 0.00351 0.00369 0.00651 Eigenvalues --- 0.00801 0.00958 0.01196 0.01440 0.01608 Eigenvalues --- 0.01743 0.01874 0.01962 0.02121 0.02123 Eigenvalues --- 0.02172 0.02181 0.02197 0.02230 0.02232 Eigenvalues --- 0.02242 0.02252 0.02256 0.02275 0.02284 Eigenvalues --- 0.02301 0.02317 0.02320 0.02334 0.02465 Eigenvalues --- 0.02537 0.02601 0.03176 0.03529 0.03953 Eigenvalues --- 0.04948 0.05174 0.05232 0.05386 0.05586 Eigenvalues --- 0.05670 0.05746 0.06031 0.06501 0.06670 Eigenvalues --- 0.07736 0.08391 0.08630 0.09350 0.12657 Eigenvalues --- 0.14399 0.15442 0.15588 0.15986 0.15989 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16012 Eigenvalues --- 0.16026 0.16053 0.16079 0.16569 0.17256 Eigenvalues --- 0.18202 0.19759 0.20707 0.21881 0.22077 Eigenvalues --- 0.22404 0.22852 0.23056 0.23783 0.24012 Eigenvalues --- 0.24252 0.24418 0.24714 0.24976 0.25091 Eigenvalues --- 0.25222 0.25854 0.26441 0.27010 0.27913 Eigenvalues --- 0.28614 0.29515 0.30194 0.30263 0.32142 Eigenvalues --- 0.32679 0.33241 0.33902 0.34733 0.34959 Eigenvalues --- 0.34993 0.35058 0.35322 0.35517 0.35876 Eigenvalues --- 0.35936 0.35953 0.35997 0.36029 0.36079 Eigenvalues --- 0.36153 0.36315 0.36458 0.36526 0.36907 Eigenvalues --- 0.37673 0.41711 0.42191 0.42462 0.43045 Eigenvalues --- 0.43567 0.44650 0.45544 0.46385 0.46625 Eigenvalues --- 0.47072 0.47466 0.47956 0.48173 0.48361 Eigenvalues --- 0.48557 0.49917 0.49961 0.51628 0.52550 Eigenvalues --- 0.53528 0.53890 0.56121 0.57399 0.61815 Eigenvalues --- 0.65478 0.67053 1.28716 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-2.55194092D-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= 8.51296696D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005700 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 -0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 -0.00000 0.00000 0.00000 0.00000 2.55475 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 -0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 -0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 -0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 -0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 -0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 -0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 -0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 -0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 -0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 -0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 -0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 -0.00000 0.00000 0.00000 0.00000 1.86440 A3 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A4 1.91285 0.00000 0.00000 -0.00000 -0.00000 1.91285 A5 2.26836 0.00000 0.00000 0.00000 0.00000 2.26836 A6 1.95327 -0.00000 0.00000 -0.00000 -0.00000 1.95327 A7 1.79047 0.00000 0.00000 -0.00000 -0.00000 1.79047 A8 1.79172 0.00000 0.00000 -0.00000 -0.00000 1.79172 A9 1.87203 -0.00000 0.00000 0.00000 0.00000 1.87204 A10 1.89699 -0.00000 0.00000 -0.00000 -0.00000 1.89699 A11 1.92939 0.00000 0.00000 -0.00000 -0.00000 1.92939 A12 1.92145 0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91219 -0.00000 0.00000 -0.00000 -0.00000 1.91218 A14 1.93088 -0.00000 0.00000 0.00000 0.00000 1.93088 A15 1.93906 -0.00000 0.00000 0.00000 0.00000 1.93906 A16 1.94826 0.00000 0.00000 0.00000 0.00000 1.94826 A17 1.85396 0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92373 0.00000 0.00000 -0.00000 -0.00000 1.92373 A19 1.91261 0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.88394 -0.00000 0.00000 0.00000 0.00000 1.88394 A21 1.92835 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0.00000 2.10740 A59 2.25156 -0.00000 0.00000 -0.00000 -0.00000 2.25156 A60 2.06724 -0.00000 0.00000 0.00000 0.00000 2.06724 A61 2.08310 0.00000 0.00000 -0.00000 -0.00000 2.08310 A62 2.13285 -0.00000 0.00000 -0.00000 -0.00000 2.13285 A63 2.12396 -0.00000 0.00000 0.00000 0.00000 2.12397 A64 2.08457 0.00000 0.00000 -0.00000 -0.00000 2.08456 A65 2.07466 0.00000 0.00000 0.00000 0.00000 2.07466 A66 2.00363 -0.00000 0.00000 0.00000 0.00000 2.00363 A67 2.12317 -0.00000 0.00000 0.00000 0.00000 2.12317 A68 2.15637 0.00000 0.00000 -0.00000 -0.00000 2.15637 A69 2.10857 0.00000 0.00000 -0.00000 -0.00000 2.10857 A70 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A71 2.07486 0.00000 0.00000 0.00000 0.00000 2.07486 A72 2.10908 -0.00000 0.00000 -0.00000 -0.00000 2.10908 A73 2.07370 0.00000 0.00000 -0.00000 -0.00000 2.07370 A74 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A75 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A76 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A77 2.09308 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1.26331 D48 -3.04025 0.00000 0.00000 0.00000 0.00000 -3.04025 D49 0.10093 0.00000 0.00000 0.00001 0.00001 0.10093 D50 1.18349 0.00000 0.00000 0.00000 0.00000 1.18350 D51 -1.95851 0.00000 0.00000 0.00001 0.00001 -1.95851 D52 -0.93802 -0.00000 0.00000 0.00000 0.00000 -0.93802 D53 2.20315 -0.00000 0.00000 0.00001 0.00001 2.20316 D54 1.12637 0.00000 0.00000 0.00000 0.00000 1.12637 D55 -0.97307 0.00000 0.00000 0.00000 0.00000 -0.97307 D56 -3.06703 0.00000 0.00000 0.00000 0.00000 -3.06703 D57 -1.04260 -0.00000 0.00000 0.00000 0.00000 -1.04260 D58 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14115 D59 1.04718 -0.00000 0.00000 0.00000 0.00000 1.04718 D60 -3.11349 0.00000 0.00000 0.00000 0.00000 -3.11349 D61 1.07026 0.00000 0.00000 0.00000 0.00000 1.07026 D62 -1.02371 0.00000 0.00000 0.00000 0.00000 -1.02371 D63 1.84450 0.00000 0.00000 0.00002 0.00002 1.84452 D64 -1.29118 0.00000 0.00000 0.00002 0.00002 -1.29116 D65 -2.27502 0.00000 0.00000 0.00002 0.00002 -2.27500 D66 0.87248 0.00000 0.00000 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0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000388 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-2.062626D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747132 -1.563779 2.599359 2 9 0 -3.557641 -0.956601 1.729439 3 9 0 -6.923129 -0.957283 -1.513396 4 8 0 -0.782901 0.324078 -1.209764 5 7 0 -2.191438 1.985880 0.816330 6 7 0 1.565464 -1.040961 0.233177 7 7 0 -1.983715 2.729472 -0.291376 8 7 0 -3.807499 3.454273 0.812031 9 7 0 8.668221 0.759180 -1.745509 10 6 0 -1.504156 -0.181156 -0.113048 11 6 0 -0.862873 -1.542497 0.272667 12 6 0 -1.381595 0.814060 1.060318 13 6 0 -2.968660 -0.393865 -0.487140 14 6 0 -0.774672 -2.470221 -0.935750 15 6 0 0.493707 -1.360426 0.886720 16 6 0 -3.929639 -0.773774 0.442636 17 6 0 -3.407232 -0.212321 -1.795935 18 6 0 2.658687 -0.932246 1.061404 19 6 0 -5.260512 -0.969848 0.133257 20 6 0 -4.733909 -0.398517 -2.159669 21 6 0 -3.287264 2.421196 1.450442 22 6 0 2.399405 -1.179321 2.382295 23 6 0 -5.637024 -0.774501 -1.183369 24 6 0 3.956218 -0.572928 0.480107 25 6 0 -2.977909 3.597056 -0.246104 26 6 0 5.120899 -0.526563 1.254021 27 6 0 4.038259 -0.267999 -0.882526 28 6 0 6.333169 -0.183629 0.688072 29 6 0 5.245811 0.075549 -1.460224 30 6 0 6.401968 0.119892 -0.675901 31 6 0 7.652152 0.472739 -1.265723 32 1 0 -1.515930 -1.984383 1.025809 33 1 0 -0.339401 1.116161 1.146248 34 1 0 -1.705978 0.376742 1.999346 35 1 0 -0.102079 -2.047202 -1.677532 36 1 0 -1.756509 -2.606824 -1.385821 37 1 0 -0.393724 -3.443812 -0.632905 38 1 0 -1.027701 1.259991 -1.300218 39 1 0 -2.679605 0.076276 -2.539473 40 1 0 -5.971673 -1.260255 0.890827 41 1 0 -5.066796 -0.256811 -3.176835 42 1 0 -3.654546 1.967370 2.355603 43 1 0 3.074143 -1.158223 3.220550 44 1 0 -3.100039 4.356489 -1.000040 45 1 0 5.085406 -0.764461 2.307525 46 1 0 3.139009 -0.303864 -1.478807 47 1 0 7.227493 -0.151463 1.293064 48 1 0 5.300204 0.310144 -2.513397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433565 0.000000 3 F 8.724419 4.673594 0.000000 4 O 4.518232 4.240075 6.279847 0.000000 5 N 4.941099 3.370233 6.039762 2.974999 0.000000 6 N 2.557699 5.337802 8.666818 3.075748 4.859645 7 N 5.851998 4.488660 6.283574 2.841005 1.350219 8 N 7.008570 4.512192 5.880185 4.799372 2.183541 9 N 9.328326 12.825400 15.687266 9.476289 11.224973 10 C 3.786436 2.865811 5.650541 1.406505 2.456042 11 C 2.829499 3.118852 6.345014 2.384974 3.809212 12 C 3.543197 2.884119 6.361624 2.398288 1.445177 13 C 4.970139 2.361523 4.124132 2.411466 2.822463 14 C 3.954051 4.139951 6.358158 2.807714 4.993380 15 C 1.743190 4.157725 7.805929 2.976999 4.291004 16 C 5.210350 1.351913 3.580603 3.719901 3.282785 17 C 6.197079 3.606222 3.605042 2.741977 3.624110 18 C 2.533413 6.252168 9.921765 4.310577 5.665618 19 C 6.521211 2.334039 2.340068 4.850459 4.315336 20 C 7.351734 4.101246 2.350015 4.127339 4.583238 21 C 5.785879 3.400067 5.780828 4.212652 1.338818 22 C 1.710243 5.996851 10.106204 5.028933 5.791941 23 C 7.462535 3.583495 1.340296 4.976955 4.846706 24 C 3.971303 7.626672 11.067158 5.110727 6.667400 25 C 6.971858 4.997464 6.157336 4.056980 2.084033 26 C 4.692078 8.702185 12.365384 6.453578 7.744302 27 C 4.963274 8.061900 11.001143 4.868391 6.839241 28 C 6.063138 9.975473 13.460105 7.382276 8.797280 29 C 6.277398 9.420195 12.212808 6.039029 8.009041 30 C 6.748278 10.302345 13.394772 7.207569 8.919378 31 C 8.171020 11.690743 14.647359 8.436549 10.174518 32 H 2.788264 2.391655 6.061377 3.296075 4.032763 33 H 3.236381 3.872147 7.397185 2.524852 2.072510 34 H 3.184868 2.297675 6.429436 3.339645 2.055364 35 H 4.387100 4.973708 6.909529 2.511034 5.181749 36 H 4.820562 3.958807 5.425055 3.093395 5.111903 37 H 3.909425 4.666611 7.042104 3.831607 5.900306 38 H 5.131316 4.526886 6.302207 0.971618 2.522097 39 H 6.390611 4.478994 4.486488 2.329597 3.891826 40 H 6.939275 2.573523 2.603335 5.817727 4.983283 41 H 8.299057 5.180615 2.589144 4.749585 5.407653 42 H 5.648291 2.991835 5.848622 4.864010 2.123767 43 H 2.442404 6.800341 11.063276 6.058191 6.587261 44 H 7.925022 5.990691 6.566256 4.655476 3.121625 45 H 4.420939 8.664489 12.603235 6.927717 7.920890 46 H 4.892842 7.454128 10.083390 3.980963 6.238930 47 H 6.759891 10.823945 14.448725 8.405754 9.670149 48 H 7.098051 9.902915 12.329487 6.221239 8.367788 6 7 8 9 10 6 N 0.000000 7 N 5.204612 0.000000 8 N 7.029292 2.251452 0.000000 9 N 7.589787 10.929789 13.017225 0.000000 10 C 3.206510 2.955255 4.401989 10.345357 0.000000 11 C 2.479903 4.452432 5.824899 10.010620 1.553471 12 C 3.579165 2.420419 3.594076 10.434293 1.543458 13 C 4.636364 3.280804 4.147248 11.761378 1.526421 14 C 2.980840 5.377156 6.881308 10.012641 2.539449 15 C 1.295314 4.924712 6.456569 8.845566 2.526197 16 C 5.505581 4.074080 4.245910 12.878044 2.557919 17 C 5.434303 3.597811 4.517257 12.114575 2.540626 18 C 1.375832 6.065483 7.817627 6.845012 4.390072 19 C 6.827078 4.960109 4.705829 14.160823 3.846155 20 C 6.769087 4.564909 4.953102 13.458413 3.829779 21 C 6.084180 2.197318 1.321159 12.486394 3.520826 22 C 2.309396 6.452822 7.903264 7.752072 4.739289 23 C 7.345300 5.140053 5.021086 14.398202 4.310249 24 C 2.448619 6.839871 8.752362 5.378741 5.506451 25 C 6.510234 1.320293 1.352131 12.080318 4.057651 26 C 3.734681 7.966527 9.785638 4.820146 6.773443 27 C 2.820812 6.752663 8.847755 4.820413 5.596249 28 C 4.865486 8.866568 10.774175 3.501953 7.878163 29 C 4.202280 7.789452 9.926800 3.501661 6.887876 30 C 5.056261 8.790759 10.842752 2.586243 7.931849 31 C 6.448703 9.944452 12.022072 1.159586 9.251714 32 H 3.318629 4.916729 5.905587 10.905241 2.132782 33 H 3.019170 2.715383 4.195971 9.467151 2.150700 34 H 3.978890 3.295434 3.911177 11.036041 2.194126 35 H 2.728374 5.317762 7.084793 9.208613 2.809904 36 H 4.013550 5.452108 6.765649 10.960582 2.750908 37 H 3.219038 6.383897 7.831046 10.050964 3.485432 38 H 3.790803 2.022646 4.123560 9.719054 1.926988 39 H 5.191957 3.546498 4.890356 11.396048 2.708411 40 H 7.568951 5.763621 5.188123 15.011824 4.704352 41 H 7.498663 5.171957 5.591871 13.846719 4.699459 42 H 6.387742 3.221642 2.148695 13.043367 3.915939 43 H 3.348770 7.282151 8.627462 7.722168 5.747030 44 H 7.240180 2.096561 2.144317 12.328354 4.891198 45 H 4.095041 8.302669 9.955801 5.620065 7.044270 46 H 2.439312 6.070701 8.223473 5.636789 4.841418 47 H 5.828648 9.780418 11.619113 3.483948 8.844192 48 H 4.828813 7.990369 10.192854 3.483508 7.232038 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516148 2.524378 0.000000 14 C 1.526015 3.890905 3.053864 0.000000 15 C 1.500173 2.876679 3.848339 2.482303 0.000000 16 C 3.166210 3.065172 1.390071 3.838190 4.484123 17 C 3.538679 3.648951 1.392209 3.573290 4.871561 18 C 3.660040 4.401529 5.861303 4.259336 2.213818 19 C 4.436958 4.368955 2.443202 4.849397 5.816467 20 C 4.712735 4.803818 2.431764 4.633087 6.126477 21 C 4.793297 2.523224 3.432245 5.994413 5.377192 22 C 3.901908 4.474053 6.137322 4.769760 2.429245 23 C 5.049988 5.066195 2.783843 5.155506 6.497264 24 C 4.920034 5.545505 6.994396 5.290151 3.574139 25 C 5.581891 3.464105 3.998204 6.491665 6.157274 26 C 6.148227 6.642079 8.275881 6.582603 4.716052 27 C 5.194219 5.858354 7.019194 5.293101 4.109437 28 C 7.334991 7.787909 9.378131 7.641119 5.960170 29 C 6.552634 7.128888 8.285215 6.557609 5.491144 30 C 7.512738 8.005010 9.386600 7.634158 6.288138 31 C 8.884451 9.334643 10.684514 8.932036 7.696547 32 H 1.090399 2.801877 2.632334 2.152491 2.108865 33 H 2.847038 1.088493 3.444000 4.169689 2.625815 34 H 2.715828 1.085470 2.893236 4.193723 3.015676 35 H 2.153325 4.161707 3.516794 1.086999 2.720663 36 H 2.163783 4.222156 2.678455 1.088682 3.432407 37 H 2.157581 4.687469 3.994210 1.088447 2.727139 38 H 3.217930 2.428214 2.676501 3.756506 3.736838 39 H 3.718747 3.897134 2.125243 3.561649 4.885982 40 H 5.153797 5.039873 3.415774 5.639966 6.466157 41 H 5.587936 5.716724 3.414003 5.323906 6.974929 42 H 4.944818 2.859055 3.758598 6.230480 5.517231 43 H 4.933333 5.330113 7.130686 5.814598 3.485154 44 H 6.436050 4.443752 4.779769 7.212172 7.011276 45 H 6.334667 6.772692 8.533198 6.911509 4.843301 46 H 4.540587 5.304033 6.188305 4.506097 3.702656 47 H 8.272255 8.666187 10.353232 8.624320 6.853509 48 H 7.012699 7.594196 8.542567 6.864657 6.119968 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619217 6.743741 0.000000 19 C 1.380356 2.780337 7.973492 0.000000 20 C 2.749483 1.388180 8.081500 2.420999 0.000000 21 C 3.411180 4.181958 6.837489 4.138582 4.803796 22 C 6.632009 7.218707 1.368586 7.986011 8.492541 23 C 2.357765 2.379760 8.595505 1.383266 1.382079 24 C 7.888504 7.715621 1.466493 9.231791 9.083895 25 C 4.525959 4.134930 7.348154 5.119649 4.765487 26 C 9.090198 9.062560 2.502832 10.451139 10.430096 27 C 8.093162 7.501517 2.474531 9.380381 8.865612 28 C 10.282691 10.052190 3.768504 11.633546 11.429611 29 C 9.409098 8.664337 3.750663 10.677774 10.015427 30 C 10.430335 9.878525 4.258800 11.741197 11.246247 31 C 11.773283 11.093260 5.685437 13.068095 12.448805 32 H 2.762545 3.831379 4.305309 3.980932 4.797669 33 H 4.117855 4.453413 3.632038 5.440120 5.703948 34 H 2.948169 4.200645 4.652256 4.234419 5.202576 35 H 4.557077 3.782175 4.045580 5.572170 4.940088 36 H 3.380211 2.937128 5.318559 4.155156 3.786868 37 H 4.559451 4.569070 4.300681 5.512997 5.517431 38 H 3.949048 2.841761 4.896184 4.994368 4.150335 39 H 3.343374 1.079620 6.517729 3.859915 2.142392 40 H 2.146494 3.859172 8.638275 1.078888 3.402966 41 H 3.828962 2.159402 8.837531 3.391557 1.079593 42 H 3.353951 4.695475 7.066798 4.018108 5.210578 43 H 7.544374 8.250338 2.210335 8.890070 9.512601 44 H 5.393435 4.647778 8.085987 5.858487 5.159879 45 H 9.205919 9.448182 2.733118 10.573913 10.793919 46 H 7.340200 6.554557 2.660497 8.578708 7.902871 47 H 11.206788 11.074430 4.640827 12.568420 12.452210 48 H 9.752078 8.752552 4.615230 10.962294 10.065324 21 22 23 24 25 21 C 0.000000 22 C 6.794872 0.000000 23 C 4.761387 8.801252 0.000000 24 C 7.897745 2.531738 9.738485 0.000000 25 C 2.087250 7.657530 5.201910 8.123932 0.000000 26 C 8.912075 3.017553 11.033370 1.399133 9.211150 27 C 8.144802 3.765024 9.693202 1.398743 8.035565 28 C 9.995952 4.397305 12.130001 2.417581 10.092692 29 C 9.315977 4.943853 10.919494 2.418359 9.027994 30 C 10.183249 5.202022 12.082831 2.792498 10.012866 31 C 11.438744 6.605202 13.347831 4.219155 11.126508 32 H 4.767291 4.221141 4.829875 5.677535 5.908265 33 H 3.238140 3.781284 6.088228 4.663594 3.880104 34 H 2.642264 4.407057 5.187307 5.938891 4.126776 35 H 6.316345 4.846940 5.700841 4.826869 6.494385 36 H 5.972318 5.788617 4.296137 6.344578 6.424865 37 H 6.863762 4.692645 5.909351 5.329424 7.510089 38 H 3.744349 5.590725 5.039709 5.600768 3.221233 39 H 4.667689 7.183083 3.362910 7.319391 4.212412 40 H 4.590457 8.503291 2.156440 9.960127 5.817964 41 H 5.634727 9.354096 2.137071 9.741044 5.273037 42 H 1.077113 6.822953 4.896161 8.239801 3.143660 43 H 7.510861 1.076284 9.768632 2.937797 8.441428 44 H 3.128142 8.504661 5.726863 8.733885 1.077067 45 H 8.999145 2.718879 11.276389 2.156665 9.516349 46 H 7.569903 4.027599 8.793607 2.139527 7.358900 47 H 10.826055 5.055032 13.115513 3.397024 10.980467 48 H 9.690881 5.882257 11.071061 3.398115 9.190841 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798884 6.118557 8.060095 7.492986 8.367611 33 H 5.703072 5.019535 6.813411 6.250694 7.053995 34 H 6.926595 6.458881 8.164639 7.770889 8.541763 35 H 6.179469 4.576024 7.105026 5.757884 6.928361 36 H 7.654736 6.269190 8.695734 7.498877 8.631322 37 H 6.517813 5.458074 7.591103 6.698859 7.673543 38 H 6.893562 5.307841 7.760138 6.386350 7.542519 39 H 8.694934 6.927749 9.576779 7.998563 9.270911 40 H 11.122740 10.214112 12.353516 11.538794 12.548563 41 H 11.112802 9.389676 12.037527 10.459784 11.744323 42 H 9.189212 8.640695 10.351903 9.866909 10.664739 43 H 2.907824 4.307812 4.240816 5.305467 5.281129 44 H 9.823890 8.506175 10.604141 9.391030 10.408745 45 H 1.080614 3.394026 2.125301 3.863584 3.378793 46 H 3.383169 1.079579 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372367 3.318447 0.000000 34 H 9.911836 2.561015 1.772582 0.000000 35 H 8.163810 3.051389 4.246989 4.686942 0.000000 36 H 9.900557 2.502253 4.720188 4.512601 1.770709 37 H 8.970839 2.478026 4.895067 4.821554 1.768282 38 H 8.715550 4.021782 2.545513 3.482429 3.454948 39 H 10.417525 4.279216 4.488034 4.651785 3.449021 40 H 13.901891 4.516217 6.118420 4.701566 6.455067 41 H 12.882400 5.766747 6.551515 6.203977 5.486513 42 H 11.966175 4.685976 3.630052 2.540459 6.708427 43 H 6.613989 5.154435 4.596503 5.166916 5.905071 44 H 11.435196 6.842523 4.767326 5.174757 7.103099 45 H 4.570224 6.834372 5.857801 6.893491 6.666040 46 H 4.584428 5.546684 4.583309 6.002888 3.685562 47 H 2.667837 8.937476 7.673742 8.976900 8.132705 48 H 2.667356 8.015643 6.771101 8.334019 5.953185 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935828 4.793015 0.000000 39 H 3.063013 4.609911 2.380277 0.000000 40 H 4.976342 6.180873 5.966169 4.938723 0.000000 41 H 4.437149 6.202109 4.704961 2.493162 4.286208 42 H 6.206774 6.988922 4.556943 5.337463 4.234643 43 H 6.830248 5.665609 6.565838 8.234530 9.341563 44 H 7.102227 8.264600 3.738047 4.568023 6.585550 45 H 7.990426 6.770961 7.381347 9.192150 11.158487 46 H 5.410948 4.801564 4.454100 5.926701 9.462260 47 H 9.691105 8.522433 8.767300 10.625008 13.251762 48 H 7.718635 7.074549 6.512787 7.983278 11.878977 41 42 43 44 45 41 H 0.000000 42 H 6.127749 0.000000 43 H 10.392977 7.469453 0.000000 44 H 5.467093 4.156406 9.292253 0.000000 45 H 11.550026 9.157072 2.243622 10.206156 0.000000 46 H 8.379781 8.124875 4.776829 7.802168 4.282163 47 H 13.082073 11.137200 4.688185 11.499473 2.448149 48 H 10.403666 10.326718 6.323733 9.446017 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901096 0.0620184 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3316256917 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2918102050 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1877. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3633 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1877. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 2230 2067. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000458 -0.000003290 -0.000002188 2 9 0.000000382 -0.000003326 -0.000000882 3 9 0.000000103 0.000000055 -0.000000508 4 8 -0.000000103 0.000001380 0.000000541 5 7 -0.000000642 -0.000001711 0.000003022 6 7 0.000000283 0.000000131 -0.000001192 7 7 -0.000000848 -0.000000154 0.000003782 8 7 -0.000000832 -0.000002338 0.000005013 9 7 -0.000000469 0.000004803 0.000000382 10 6 0.000000078 -0.000000399 0.000000045 11 6 0.000000365 -0.000000396 -0.000001742 12 6 -0.000000071 -0.000001800 0.000001430 13 6 -0.000000051 -0.000000169 -0.000000302 14 6 0.000000610 0.000000899 -0.000003189 15 6 0.000000595 -0.000001012 -0.000001701 16 6 0.000000164 -0.000001785 -0.000000374 17 6 -0.000000070 0.000001424 0.000000205 18 6 0.000000132 -0.000000704 -0.000001550 19 6 0.000000335 -0.000001657 -0.000000640 20 6 -0.000000190 0.000001482 0.000000036 21 6 -0.000000489 -0.000002940 0.000003816 22 6 0.000000620 -0.000002490 -0.000001501 23 6 0.000000115 0.000000002 -0.000000561 24 6 0.000000291 0.000000471 -0.000000942 25 6 -0.000001116 -0.000000348 0.000005236 26 6 0.000000316 -0.000000210 -0.000001044 27 6 -0.000000025 0.000002359 -0.000000805 28 6 -0.000000027 0.000000856 -0.000000506 29 6 -0.000000213 0.000003363 -0.000000129 30 6 -0.000000141 0.000002774 -0.000000467 31 6 -0.000000225 0.000003774 0.000000107 32 1 0.000000640 -0.000001824 -0.000002360 33 1 -0.000000238 -0.000001624 0.000001707 34 1 -0.000000017 -0.000003181 0.000000708 35 1 0.000000384 0.000002191 -0.000002569 36 1 0.000000607 0.000001339 -0.000003174 37 1 0.000000874 0.000000744 -0.000004432 38 1 -0.000000575 0.000001436 0.000001902 39 1 -0.000000269 0.000002629 0.000000501 40 1 0.000000403 -0.000002892 -0.000001004 41 1 -0.000000257 0.000002798 0.000000233 42 1 -0.000000404 -0.000004115 0.000003054 43 1 0.000000645 -0.000003365 -0.000001641 44 1 -0.000001326 0.000000446 0.000006176 45 1 0.000000403 -0.000001633 -0.000001321 46 1 -0.000000023 0.000002828 -0.000000522 47 1 0.000000155 0.000000346 -0.000000683 48 1 -0.000000339 0.000004831 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006176 RMS 0.000001818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000062 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= 5.96D-11 DEPred=-2.06D-11 R=-2.89D+00 Trust test=-2.89D+00 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00079 0.00221 0.00283 0.00394 0.00649 Eigenvalues --- 0.00792 0.00988 0.01291 0.01419 0.01607 Eigenvalues --- 0.01740 0.01873 0.01966 0.02120 0.02127 Eigenvalues --- 0.02180 0.02184 0.02194 0.02221 0.02233 Eigenvalues --- 0.02244 0.02246 0.02256 0.02273 0.02285 Eigenvalues --- 0.02301 0.02316 0.02320 0.02334 0.02481 Eigenvalues --- 0.02536 0.02571 0.03155 0.03496 0.03992 Eigenvalues --- 0.04942 0.05214 0.05234 0.05371 0.05588 Eigenvalues --- 0.05673 0.05748 0.06031 0.06556 0.06627 Eigenvalues --- 0.07536 0.08190 0.08478 0.09387 0.12559 Eigenvalues --- 0.14731 0.15425 0.15580 0.15986 0.15995 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16028 0.16051 0.16086 0.16541 0.17290 Eigenvalues --- 0.18206 0.19648 0.20801 0.21849 0.22221 Eigenvalues --- 0.22562 0.22832 0.23144 0.23956 0.24041 Eigenvalues --- 0.24326 0.24420 0.24714 0.24974 0.25099 Eigenvalues --- 0.25232 0.25819 0.26566 0.27292 0.28075 Eigenvalues --- 0.28784 0.29520 0.30031 0.30444 0.32265 Eigenvalues --- 0.32557 0.33234 0.33889 0.34740 0.34954 Eigenvalues --- 0.34992 0.35055 0.35268 0.35525 0.35912 Eigenvalues --- 0.35932 0.35955 0.36000 0.36030 0.36068 Eigenvalues --- 0.36147 0.36299 0.36451 0.36520 0.36805 Eigenvalues --- 0.37559 0.41724 0.41962 0.42440 0.43026 Eigenvalues --- 0.43573 0.44981 0.45502 0.46338 0.46749 Eigenvalues --- 0.47003 0.47481 0.47862 0.48182 0.48366 Eigenvalues --- 0.48572 0.49566 0.49985 0.51738 0.52612 Eigenvalues --- 0.53556 0.53814 0.56028 0.57385 0.62145 Eigenvalues --- 0.65466 0.66516 1.28819 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-5.38214034D-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: 0.49841 0.50159 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002848 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 -0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 -0.00000 0.00000 0.00000 3.23189 R3 2.55475 -0.00000 -0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 0.00000 -0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 -0.00000 -0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 -0.00000 0.00000 0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 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-0.00000 -0.00000 3.13968 D98 -0.00090 -0.00000 -0.00000 -0.00000 -0.00000 -0.00090 D99 -0.00204 0.00000 0.00000 -0.00000 0.00000 -0.00204 D100 3.14057 0.00000 0.00000 -0.00000 0.00000 3.14057 D101 -3.13968 0.00000 -0.00000 0.00000 -0.00000 -3.13968 D102 0.00714 -0.00000 -0.00000 0.00000 -0.00000 0.00713 D103 0.00222 0.00000 -0.00000 0.00000 -0.00000 0.00222 D104 -3.13415 -0.00000 -0.00000 -0.00000 -0.00000 -3.13416 D105 3.14051 0.00000 0.00000 -0.00000 0.00000 3.14051 D106 0.00050 -0.00000 0.00000 -0.00000 0.00000 0.00050 D107 -0.00138 0.00000 0.00000 -0.00000 0.00000 -0.00138 D108 -3.14139 -0.00000 0.00000 -0.00000 0.00000 -3.14139 D109 -0.00167 -0.00000 0.00000 -0.00000 0.00000 -0.00167 D110 -3.14042 -0.00000 -0.00000 -0.00000 -0.00000 -3.14043 D111 3.13478 -0.00000 0.00000 0.00000 0.00000 3.13478 D112 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D113 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D114 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D115 3.13999 -0.00000 -0.00000 -0.00000 -0.00000 3.13999 D116 -0.00103 0.00000 -0.00000 0.00000 -0.00000 -0.00103 D117 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D118 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13902 0.00000 0.00000 0.00000 0.00000 3.13903 D120 -0.00116 0.00000 0.00000 -0.00000 0.00000 -0.00116 D121 0.00057 0.00000 -0.00000 0.00000 -0.00000 0.00057 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.110141D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563783 2.599348 2 9 0 -3.557639 -0.956612 1.729434 3 9 0 -6.923134 -0.957272 -1.513393 4 8 0 -0.782904 0.324081 -1.209768 5 7 0 -2.191438 1.985874 0.816337 6 7 0 1.565465 -1.040964 0.233168 7 7 0 -1.983725 2.729467 -0.291371 8 7 0 -3.807490 3.454277 0.812062 9 7 0 8.668229 0.759174 -1.745500 10 6 0 -1.504157 -0.181157 -0.113053 11 6 0 -0.862873 -1.542499 0.272655 12 6 0 -1.381594 0.814053 1.060317 13 6 0 -2.968662 -0.393865 -0.487144 14 6 0 -0.774672 -2.470218 -0.935766 15 6 0 0.493707 -1.360429 0.886709 16 6 0 -3.929640 -0.773777 0.442634 17 6 0 -3.407237 -0.212314 -1.795936 18 6 0 2.658685 -0.932246 1.061398 19 6 0 -5.260513 -0.969848 0.133256 20 6 0 -4.733915 -0.398506 -2.159668 21 6 0 -3.287253 2.421197 1.450465 22 6 0 2.399401 -1.179321 2.382289 23 6 0 -5.637028 -0.774494 -1.183368 24 6 0 3.956219 -0.572928 0.480105 25 6 0 -2.977913 3.597057 -0.246084 26 6 0 5.120888 -0.526512 1.254032 27 6 0 4.038273 -0.268051 -0.882539 28 6 0 6.333160 -0.183580 0.688087 29 6 0 5.245828 0.075495 -1.460235 30 6 0 6.401973 0.119888 -0.675897 31 6 0 7.652159 0.472733 -1.265716 32 1 0 -1.515930 -1.984389 1.025795 33 1 0 -0.339401 1.116153 1.146248 34 1 0 -1.705977 0.376730 1.999343 35 1 0 -0.102078 -2.047196 -1.677546 36 1 0 -1.756509 -2.606819 -1.385838 37 1 0 -0.393723 -3.443810 -0.632925 38 1 0 -1.027710 1.259993 -1.300221 39 1 0 -2.679612 0.076288 -2.539474 40 1 0 -5.971672 -1.260258 0.890826 41 1 0 -5.066804 -0.256794 -3.176833 42 1 0 -3.654525 1.967372 2.355631 43 1 0 3.074138 -1.158225 3.220545 44 1 0 -3.100049 4.356492 -1.000018 45 1 0 5.085385 -0.764365 2.307546 46 1 0 3.139032 -0.303954 -1.478832 47 1 0 7.227475 -0.151373 1.293090 48 1 0 5.300231 0.310049 -2.513416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433557 0.000000 3 F 8.724415 4.673594 0.000000 4 O 4.518229 4.240075 6.279847 0.000000 5 N 4.941090 3.370234 6.039760 2.975000 0.000000 6 N 2.557699 5.337801 8.666821 3.075752 4.859646 7 N 5.851992 4.488656 6.283561 2.841004 1.350219 8 N 7.008557 4.512200 5.880199 4.799380 2.183541 9 N 9.328327 12.825402 15.687277 9.476298 11.224980 10 C 3.786431 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118851 6.345016 2.384973 3.809212 12 C 3.543188 2.884119 6.361622 2.398289 1.445177 13 C 4.970134 2.361524 4.124132 2.411467 2.822463 14 C 3.954053 4.139951 6.358164 2.807713 4.993381 15 C 1.743189 4.157722 7.805931 2.977000 4.291003 16 C 5.210344 1.351913 3.580603 3.719902 3.282785 17 C 6.197076 3.606222 3.605042 2.741977 3.624109 18 C 2.533413 6.252164 9.921766 4.310579 5.665614 19 C 6.521205 2.334039 2.340068 4.850459 4.315335 20 C 7.351730 4.101246 2.350015 4.127340 4.583237 21 C 5.785864 3.400078 5.780842 4.212659 1.338818 22 C 1.710243 5.996844 10.106201 5.028932 5.791931 23 C 7.462531 3.583495 1.340296 4.976956 4.846704 24 C 3.971303 7.626670 11.067162 5.110732 6.667399 25 C 6.971850 4.997465 6.157333 4.056985 2.084033 26 C 4.692077 8.702173 12.365382 6.453571 7.744274 27 C 4.963275 8.061911 11.001157 4.868413 6.839274 28 C 6.063137 9.975464 13.460105 7.382271 8.797258 29 C 6.277400 9.420204 12.212824 6.039051 8.009073 30 C 6.748278 10.302346 13.394781 7.207577 8.919383 31 C 8.171021 11.690745 14.647369 8.436558 10.174524 32 H 2.788262 2.391654 6.061378 3.296074 4.032763 33 H 3.236372 3.872147 7.397184 2.524854 2.072510 34 H 3.184858 2.297674 6.429432 3.339645 2.055364 35 H 4.387102 4.973709 6.909536 2.511035 5.181750 36 H 4.820563 3.958809 5.425062 3.093393 5.111904 37 H 3.909429 4.666611 7.042109 3.831607 5.900306 38 H 5.131315 4.526885 6.302201 0.971618 2.522099 39 H 6.390609 4.478994 4.486488 2.329597 3.891826 40 H 6.939269 2.573523 2.603334 5.817727 4.983281 41 H 8.299054 5.180616 2.589144 4.749585 5.407652 42 H 5.648274 2.991855 5.848649 4.864019 2.123768 43 H 2.442404 6.800332 11.063272 6.058190 6.587250 44 H 7.925015 5.990690 6.566248 4.655480 3.121625 45 H 4.420937 8.664469 12.603226 6.927700 7.920838 46 H 4.892844 7.454148 10.083412 3.981005 6.238992 47 H 6.759890 10.823931 14.448722 8.405743 9.670111 48 H 7.098053 9.902932 12.329509 6.221272 8.367841 6 7 8 9 10 6 N 0.000000 7 N 5.204617 0.000000 8 N 7.029293 2.251451 0.000000 9 N 7.589788 10.929807 13.017230 0.000000 10 C 3.206511 2.955252 4.401996 10.345363 0.000000 11 C 2.479903 4.452430 5.824904 10.010622 1.553470 12 C 3.579165 2.420420 3.594076 10.434298 1.543458 13 C 4.636366 3.280797 4.147260 11.761386 1.526422 14 C 2.980841 5.377153 6.881318 10.012643 2.539450 15 C 1.295314 4.924712 6.456568 8.845567 2.526196 16 C 5.505582 4.074072 4.245921 12.878050 2.557919 17 C 5.434307 3.597801 4.517272 12.114587 2.540626 18 C 1.375832 6.065484 7.817620 6.845012 4.390071 19 C 6.827079 4.960098 4.705841 14.160830 3.846155 20 C 6.769092 4.564897 4.953118 13.458426 3.829779 21 C 6.084179 2.197318 1.321159 12.486394 3.520833 22 C 2.309396 6.452819 7.903249 7.752071 4.739286 23 C 7.345304 5.140041 5.021101 14.398212 4.310249 24 C 2.448620 6.839877 8.752357 5.378741 5.506453 25 C 6.510239 1.320293 1.352130 12.080334 4.057654 26 C 3.734683 7.966505 9.785600 4.820146 6.773435 27 C 2.820812 6.752708 8.847791 4.820413 5.596266 28 C 4.865488 8.866553 10.774143 3.501954 7.878157 29 C 4.202281 7.789496 9.926836 3.501660 6.887892 30 C 5.056262 8.790774 10.842754 2.586243 7.931854 31 C 6.448704 9.944469 12.022077 1.159586 9.251720 32 H 3.318629 4.916726 5.905593 10.905242 2.132782 33 H 3.019169 2.715388 4.195969 9.467155 2.150700 34 H 3.978889 3.295434 3.911175 11.036044 2.194125 35 H 2.728375 5.317761 7.084803 9.208617 2.809904 36 H 4.013551 5.452103 6.765661 10.960585 2.750908 37 H 3.219038 6.383895 7.831054 10.050964 3.485432 38 H 3.790810 2.022646 4.123567 9.719070 1.926988 39 H 5.191962 3.546489 4.890370 11.396062 2.708411 40 H 7.568952 5.763611 5.188134 15.011830 4.704352 41 H 7.498668 5.171945 5.591887 13.846734 4.699460 42 H 6.387740 3.221642 2.148695 13.043361 3.915949 43 H 3.348770 7.282148 8.627443 7.722168 5.747027 44 H 7.240186 2.096561 2.144317 12.328374 4.891200 45 H 4.095044 8.302623 9.955734 5.620065 7.044252 46 H 2.439311 6.070778 8.223543 5.636788 4.841449 47 H 5.828650 9.780387 11.619060 3.483948 8.844180 48 H 4.828813 7.990437 10.192917 3.483507 7.232062 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053866 0.000000 15 C 1.500173 2.876677 3.848339 2.482303 0.000000 16 C 3.166210 3.065171 1.390071 3.838192 4.484123 17 C 3.538680 3.648951 1.392209 3.573293 4.871562 18 C 3.660040 4.401525 5.861303 4.259338 2.213818 19 C 4.436959 4.368954 2.443201 4.849401 5.816467 20 C 4.712737 4.803817 2.431764 4.633091 6.126479 21 C 4.793302 2.523224 3.432259 5.994422 5.377190 22 C 3.901907 4.474045 6.137319 4.769763 2.429245 23 C 5.049990 5.066194 2.783843 5.155511 6.497265 24 C 4.920035 5.545504 6.994398 5.290153 3.574140 25 C 5.581893 3.464106 3.998207 6.491669 6.157275 26 C 6.148229 6.642057 8.275875 6.582616 4.716052 27 C 5.194220 5.858379 7.019210 5.293091 4.109438 28 C 7.334993 7.787892 9.378127 7.641131 5.960171 29 C 6.552635 7.128911 8.285231 6.557601 5.491145 30 C 7.512740 8.005013 9.386606 7.634161 6.288139 31 C 8.884453 9.334647 10.684522 8.932038 7.696548 32 H 1.090399 2.801877 2.632334 2.152491 2.108864 33 H 2.847037 1.088493 3.444001 4.169688 2.625812 34 H 2.715827 1.085470 2.893234 4.193722 3.015673 35 H 2.153325 4.161707 3.516797 1.086999 2.720664 36 H 2.163783 4.222156 2.678457 1.088682 3.432408 37 H 2.157582 4.687468 3.994212 1.088447 2.727140 38 H 3.217930 2.428217 2.676497 3.756505 3.736841 39 H 3.718748 3.897133 2.125242 3.561652 4.885984 40 H 5.153798 5.039872 3.415774 5.639970 6.466156 41 H 5.587938 5.716723 3.414003 5.323911 6.974931 42 H 4.944826 2.859055 3.758619 6.230494 5.517229 43 H 4.933332 5.330104 7.130682 5.814600 3.485154 44 H 6.436051 4.443753 4.779769 7.212175 7.011277 45 H 6.334669 6.772651 8.533184 6.911531 4.843302 46 H 4.540588 5.304081 6.188332 4.506073 3.702657 47 H 8.272257 8.666158 10.353224 8.624337 6.853510 48 H 7.012701 7.594233 8.542591 6.864641 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619215 6.743743 0.000000 19 C 1.380356 2.780337 7.973491 0.000000 20 C 2.749484 1.388180 8.081503 2.420999 0.000000 21 C 3.411194 4.181973 6.837480 4.138597 4.803812 22 C 6.632004 7.218706 1.368586 7.986007 8.492540 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888505 7.715626 1.466494 9.231793 9.083901 25 C 4.525959 4.134933 7.348152 5.119647 4.765487 26 C 9.090190 9.062557 2.502832 10.451133 10.430095 27 C 8.093175 7.501535 2.474532 9.380394 8.865629 28 C 10.282686 10.052190 3.768504 11.633542 11.429613 29 C 9.409111 8.664356 3.750663 10.677788 10.015446 30 C 10.430339 9.878535 4.258800 11.741202 11.246258 31 C 11.773288 11.093271 5.685438 13.068101 12.448817 32 H 2.762545 3.831379 4.305309 3.980933 4.797670 33 H 4.117855 4.453414 3.632032 5.440120 5.703949 34 H 2.948167 4.200643 4.652251 4.234416 5.202573 35 H 4.557080 3.782180 4.045583 5.572175 4.940094 36 H 3.380214 2.937131 5.318561 4.155161 3.786873 37 H 4.559452 4.569073 4.300684 5.513000 5.517435 38 H 3.949046 2.841755 4.896189 4.994364 4.150329 39 H 3.343374 1.079620 6.517733 3.859914 2.142392 40 H 2.146494 3.859172 8.638273 1.078888 3.402966 41 H 3.828962 2.159402 8.837535 3.391557 1.079593 42 H 3.353975 4.695497 7.066785 4.018135 5.210603 43 H 7.544368 8.250336 2.210335 8.890064 9.512599 44 H 5.393433 4.647777 8.085988 5.858482 5.159875 45 H 9.205903 9.448172 2.733119 10.573900 10.793910 46 H 7.340223 6.554585 2.660498 8.578729 7.902896 47 H 11.206778 11.074425 4.640828 12.568411 12.452207 48 H 9.752098 8.752579 4.615231 10.962314 10.065350 21 22 23 24 25 21 C 0.000000 22 C 6.794855 0.000000 23 C 4.761403 8.801249 0.000000 24 C 7.897738 2.531738 9.738488 0.000000 25 C 2.087250 7.657522 5.201908 8.123935 0.000000 26 C 8.912037 3.017551 11.033366 1.399133 9.211121 27 C 8.144832 3.765026 9.693216 1.398743 8.035609 28 C 9.995920 4.397304 12.130001 2.417581 10.092669 29 C 9.316005 4.943854 10.919509 2.418359 9.028039 30 C 10.183248 5.202022 12.082839 2.792499 10.012877 31 C 11.438744 6.605202 13.347841 4.219156 11.126522 32 H 4.767297 4.221140 4.829876 5.677535 5.908267 33 H 3.238135 3.781274 6.088227 4.663592 3.880106 34 H 2.642262 4.407048 5.187304 5.938888 4.126775 35 H 6.316353 4.846944 5.700847 4.826872 6.494390 36 H 5.972330 5.788619 4.296143 6.344581 6.424869 37 H 6.863770 4.692650 5.909356 5.329427 7.510093 38 H 3.744356 5.590726 5.039703 5.600777 3.221237 39 H 4.667702 7.183083 3.362910 7.319398 4.212415 40 H 4.590470 8.503286 2.156440 9.960127 5.817961 41 H 5.634742 9.354096 2.137071 9.741051 5.273037 42 H 1.077113 6.822932 4.896188 8.239790 3.143660 43 H 7.510841 1.076284 9.768628 2.937797 8.441418 44 H 3.128142 8.504656 5.726857 8.733891 1.077067 45 H 8.999080 2.718875 11.276379 2.156665 9.516291 46 H 7.569964 4.027602 8.793630 2.139527 7.358979 47 H 10.826005 5.055030 13.115508 3.397024 10.980425 48 H 9.690932 5.882259 11.071084 3.398115 9.190914 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798886 6.118556 8.060097 7.492985 8.367611 33 H 5.703045 5.019565 6.813390 6.250720 7.053997 34 H 6.926574 6.458901 8.164622 7.770908 8.541764 35 H 6.179483 4.576014 7.105038 5.757876 6.928364 36 H 7.654748 6.269182 8.695745 7.498870 8.631325 37 H 6.517835 5.458053 7.591121 6.698841 7.673544 38 H 6.893552 5.307877 7.760133 6.386385 7.542533 39 H 8.694933 6.927769 9.576781 7.998584 9.270923 40 H 11.122733 10.214123 12.353511 11.538805 12.548567 41 H 11.112803 9.389694 12.037530 10.459804 11.744335 42 H 9.189170 8.640718 10.351866 9.866930 10.664732 43 H 2.907820 4.307814 4.240813 5.305468 5.281129 44 H 9.823863 8.506224 10.604121 9.391081 10.408760 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372370 3.318447 0.000000 34 H 9.911838 2.561014 1.772582 0.000000 35 H 8.163813 3.051389 4.246989 4.686941 0.000000 36 H 9.900560 2.502253 4.720188 4.512600 1.770709 37 H 8.970839 2.478026 4.895066 4.821553 1.768282 38 H 8.715566 4.021781 2.545520 3.482430 3.454948 39 H 10.417539 4.279216 4.488035 4.651784 3.449026 40 H 13.901896 4.516218 6.118419 4.701563 6.455071 41 H 12.882414 5.766748 6.551516 6.203975 5.486520 42 H 11.966169 4.685986 3.630045 2.540457 6.708438 43 H 6.613988 5.154434 4.596493 5.166906 5.905075 44 H 11.435216 6.842523 4.767330 5.174756 7.103104 45 H 4.570224 6.834376 5.857752 6.893452 6.666062 46 H 4.584428 5.546682 4.583366 6.002927 3.685535 47 H 2.667837 8.937478 7.673708 8.976873 8.132722 48 H 2.667356 8.015641 6.771144 8.334050 5.953169 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935824 4.793014 0.000000 39 H 3.063014 4.609914 2.380271 0.000000 40 H 4.976347 6.180877 5.966165 4.938723 0.000000 41 H 4.437154 6.202114 4.704955 2.493162 4.286208 42 H 6.206792 6.988933 4.556950 5.337482 4.234669 43 H 6.830251 5.665615 6.565839 8.234529 9.341556 44 H 7.102228 8.264603 3.738050 4.568024 6.585544 45 H 7.990445 6.770998 7.381323 9.192142 11.158473 46 H 5.410928 4.801521 4.454163 5.926733 9.462279 47 H 9.691121 8.522460 8.767285 10.625006 13.251752 48 H 7.718622 7.074518 6.512839 7.983308 11.878995 41 42 43 44 45 41 H 0.000000 42 H 6.127773 0.000000 43 H 10.392976 7.469426 0.000000 44 H 5.467088 4.156406 9.292246 0.000000 45 H 11.550021 9.157004 2.243614 10.206100 0.000000 46 H 8.379807 8.124927 4.776832 7.802253 4.282164 47 H 13.082072 11.137145 4.688181 11.499432 2.448148 48 H 10.403694 10.326761 6.323735 9.446099 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901098 0.0620183 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3312423093 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2914268363 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3324. Iteration 1 A*A^-1 deviation from orthogonality is 4.62D-15 for 1329 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3324. Iteration 1 A^-1*A deviation from orthogonality is 3.24D-15 for 1612 988. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000659 -0.000003241 -0.000001989 2 9 0.000000401 -0.000003331 -0.000000822 3 9 0.000000111 0.000000045 -0.000000536 4 8 -0.000000245 0.000001428 0.000000619 5 7 -0.000000389 -0.000001751 0.000002884 6 7 0.000000295 0.000000103 -0.000001369 7 7 -0.000000822 -0.000000167 0.000004014 8 7 -0.000000944 -0.000002096 0.000004995 9 7 -0.000000395 0.000004784 0.000000364 10 6 -0.000000002 -0.000000250 0.000000024 11 6 0.000000450 -0.000000652 -0.000001830 12 6 -0.000000193 -0.000001777 0.000001323 13 6 0.000000035 -0.000000211 -0.000000100 14 6 0.000000575 0.000001021 -0.000003083 15 6 0.000000396 -0.000001022 -0.000001749 16 6 0.000000227 -0.000001694 -0.000000578 17 6 -0.000000135 0.000001420 0.000000134 18 6 0.000000385 -0.000000644 -0.000001274 19 6 0.000000264 -0.000001674 -0.000000699 20 6 -0.000000106 0.000001526 0.000000018 21 6 -0.000000616 -0.000002876 0.000003616 22 6 0.000000521 -0.000002500 -0.000001711 23 6 0.000000091 -0.000000034 -0.000000378 24 6 0.000000138 0.000000453 -0.000000977 25 6 -0.000001092 -0.000000585 0.000005223 26 6 0.000000245 -0.000000216 -0.000001057 27 6 -0.000000026 0.000002325 -0.000000590 28 6 0.000000093 0.000000868 -0.000000695 29 6 -0.000000179 0.000003438 -0.000000209 30 6 -0.000000122 0.000002706 -0.000000264 31 6 -0.000000284 0.000003831 0.000000105 32 1 0.000000625 -0.000001812 -0.000002378 33 1 -0.000000241 -0.000001634 0.000001641 34 1 0.000000047 -0.000003154 0.000000787 35 1 0.000000410 0.000002203 -0.000002590 36 1 0.000000583 0.000001338 -0.000003191 37 1 0.000000890 0.000000722 -0.000004421 38 1 -0.000000492 0.000001420 0.000001909 39 1 -0.000000268 0.000002619 0.000000471 40 1 0.000000413 -0.000002886 -0.000001017 41 1 -0.000000240 0.000002788 0.000000237 42 1 -0.000000405 -0.000004202 0.000003128 43 1 0.000000581 -0.000003426 -0.000001687 44 1 -0.000001351 0.000000431 0.000006226 45 1 0.000000394 -0.000001656 -0.000001320 46 1 -0.000000064 0.000002862 -0.000000551 47 1 0.000000117 0.000000311 -0.000000718 48 1 -0.000000338 0.000004848 0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006226 RMS 0.000001818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000022 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= -4.09D-12 DEPred=-2.11D-11 R= 1.94D-01 Trust test= 1.94D-01 RLast= 9.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00070 0.00247 0.00332 0.00368 0.00647 Eigenvalues --- 0.00795 0.00989 0.01243 0.01432 0.01608 Eigenvalues --- 0.01741 0.01874 0.01957 0.02120 0.02124 Eigenvalues --- 0.02180 0.02186 0.02195 0.02226 0.02232 Eigenvalues --- 0.02243 0.02244 0.02256 0.02276 0.02285 Eigenvalues --- 0.02300 0.02316 0.02320 0.02333 0.02468 Eigenvalues --- 0.02523 0.02542 0.03177 0.03513 0.03965 Eigenvalues --- 0.04939 0.05214 0.05250 0.05374 0.05591 Eigenvalues --- 0.05674 0.05747 0.06044 0.06549 0.06697 Eigenvalues --- 0.07710 0.08287 0.08574 0.09408 0.12654 Eigenvalues --- 0.14694 0.15540 0.15604 0.15986 0.15990 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16018 Eigenvalues --- 0.16038 0.16052 0.16094 0.16541 0.17195 Eigenvalues --- 0.18158 0.19751 0.20640 0.21883 0.22249 Eigenvalues --- 0.22452 0.22864 0.23200 0.23942 0.24025 Eigenvalues --- 0.24257 0.24443 0.24717 0.24978 0.25092 Eigenvalues --- 0.25226 0.25864 0.26621 0.27208 0.27997 Eigenvalues --- 0.28854 0.29497 0.29999 0.30384 0.32043 Eigenvalues --- 0.32572 0.33317 0.33905 0.34733 0.34959 Eigenvalues --- 0.34992 0.35060 0.35289 0.35524 0.35914 Eigenvalues --- 0.35938 0.35956 0.35997 0.36034 0.36077 Eigenvalues --- 0.36159 0.36302 0.36460 0.36516 0.36884 Eigenvalues --- 0.37669 0.41773 0.42080 0.42434 0.43022 Eigenvalues --- 0.43566 0.44874 0.45477 0.46397 0.46934 Eigenvalues --- 0.47077 0.47516 0.48033 0.48177 0.48372 Eigenvalues --- 0.48615 0.49993 0.50043 0.51781 0.52533 Eigenvalues --- 0.53559 0.53850 0.56197 0.57367 0.61913 Eigenvalues --- 0.65507 0.66869 1.28866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-8.23075719D-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: 0.67692 0.32308 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001057 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 0.00000 -0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 -0.00000 0.00000 2.55474 R4 2.53279 0.00000 -0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 -0.00000 0.00000 -0.00000 2.65791 R6 1.83609 -0.00000 -0.00000 0.00000 -0.00000 1.83609 R7 2.55154 -0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 -0.00000 -0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 -0.00000 -0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 -0.00000 -0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 -0.00000 0.00000 -0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 0.00000 2.55516 R15 2.19130 0.00000 0.00000 -0.00000 0.00000 2.19130 R16 2.93563 0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 -0.00000 0.00000 -0.00000 2.88452 R19 2.88375 0.00000 -0.00000 0.00000 -0.00000 2.88375 R20 2.83492 0.00000 -0.00000 0.00000 0.00000 2.83492 R21 2.06056 0.00000 -0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 -0.00000 -0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 -0.00000 -0.00000 0.00000 -0.00000 2.62685 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 0.00000 0.00000 -0.00000 0.00000 2.05687 R29 2.60849 -0.00000 0.00000 -0.00000 0.00000 2.60849 R30 2.62328 0.00000 -0.00000 0.00000 -0.00000 2.62328 R31 2.04019 0.00000 0.00000 -0.00000 0.00000 2.04019 R32 2.58625 -0.00000 -0.00000 0.00000 -0.00000 2.58625 R33 2.77127 -0.00000 -0.00000 0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 -0.00000 0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 -0.00000 0.00000 -0.00000 2.03880 R36 2.61175 0.00000 0.00000 -0.00000 0.00000 2.61175 R37 2.04014 0.00000 -0.00000 0.00000 0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 -0.00000 -0.00000 0.00000 -0.00000 2.64398 R41 2.64324 0.00000 -0.00000 0.00000 0.00000 2.64324 R42 2.03536 -0.00000 -0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 -0.00000 0.00000 -0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 -0.00000 0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 -0.00000 -0.00000 0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 -0.00000 0.00000 -0.00000 2.04131 R49 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R51 2.69599 -0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 0.00000 -0.00000 0.00000 -0.00000 1.56033 A2 1.86440 -0.00000 0.00000 -0.00000 0.00000 1.86440 A3 2.09306 -0.00000 -0.00000 0.00000 -0.00000 2.09306 A4 1.91285 -0.00000 -0.00000 -0.00000 -0.00000 1.91285 A5 2.26836 0.00000 0.00000 -0.00000 -0.00000 2.26836 A6 1.95327 0.00000 0.00000 0.00000 0.00000 1.95327 A7 1.79047 0.00000 -0.00000 0.00000 0.00000 1.79047 A8 1.79172 -0.00000 -0.00000 0.00000 -0.00000 1.79172 A9 1.87203 0.00000 0.00000 -0.00000 -0.00000 1.87203 A10 1.89699 -0.00000 -0.00000 0.00000 0.00000 1.89699 A11 1.92939 0.00000 -0.00000 0.00000 0.00000 1.92939 A12 1.92145 0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91219 -0.00000 -0.00000 0.00000 0.00000 1.91219 A14 1.93088 -0.00000 0.00000 -0.00000 -0.00000 1.93088 A15 1.93906 -0.00000 -0.00000 -0.00000 -0.00000 1.93906 A16 1.94826 0.00000 0.00000 -0.00000 -0.00000 1.94826 A17 1.85396 0.00000 -0.00000 0.00000 0.00000 1.85396 A18 1.92373 -0.00000 -0.00000 0.00000 -0.00000 1.92373 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.88394 -0.00000 0.00000 0.00000 0.00000 1.88394 A21 1.92835 -0.00000 -0.00000 -0.00000 -0.00000 1.92835 A22 1.90162 0.00000 -0.00000 0.00000 -0.00000 1.90162 A23 1.88101 0.00000 0.00000 -0.00000 0.00000 1.88101 A24 1.89125 0.00000 -0.00000 0.00000 0.00000 1.89125 A25 1.95427 0.00000 0.00000 -0.00000 -0.00000 1.95427 A26 1.90673 -0.00000 0.00000 0.00000 0.00000 1.90673 A27 2.13819 -0.00000 0.00000 -0.00000 0.00000 2.13819 A28 2.11118 0.00000 0.00000 -0.00000 -0.00000 2.11118 A29 2.03382 0.00000 -0.00000 0.00000 -0.00000 2.03382 A30 1.91725 -0.00000 -0.00000 0.00000 0.00000 1.91725 A31 1.93000 0.00000 0.00000 -0.00000 0.00000 1.93000 A32 1.92164 0.00000 -0.00000 0.00000 0.00000 1.92164 A33 1.90154 -0.00000 0.00000 0.00000 0.00000 1.90154 A34 1.89801 0.00000 -0.00000 -0.00000 -0.00000 1.89801 A35 1.89487 -0.00000 -0.00000 -0.00000 -0.00000 1.89487 A36 1.98688 -0.00000 -0.00000 -0.00000 -0.00000 1.98688 A37 2.11701 0.00000 0.00000 0.00000 0.00000 2.11701 A38 2.17928 -0.00000 -0.00000 -0.00000 -0.00000 2.17928 A39 2.07532 -0.00000 -0.00000 0.00000 0.00000 2.07532 A40 2.04815 -0.00000 -0.00000 -0.00000 -0.00000 2.04815 A41 2.15969 0.00000 0.00000 -0.00000 0.00000 2.15969 A42 2.12927 -0.00000 -0.00000 0.00000 -0.00000 2.12927 A43 2.06007 0.00000 0.00000 -0.00000 -0.00000 2.06007 A44 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A45 2.00006 -0.00000 0.00000 -0.00000 -0.00000 2.00006 A46 2.07577 -0.00000 -0.00000 0.00000 -0.00000 2.07577 A47 2.20735 0.00000 0.00000 0.00000 0.00000 2.20735 A48 2.04396 -0.00000 -0.00000 0.00000 -0.00000 2.04396 A49 2.11342 -0.00000 0.00000 -0.00000 -0.00000 2.11342 A50 2.12580 0.00000 0.00000 0.00000 0.00000 2.12580 A51 2.06677 -0.00000 0.00000 -0.00000 0.00000 2.06677 A52 2.12228 0.00000 -0.00000 0.00000 0.00000 2.12228 A53 2.09413 -0.00000 -0.00000 -0.00000 -0.00000 2.09413 A54 1.92590 -0.00000 0.00000 -0.00000 0.00000 1.92590 A55 2.14138 0.00000 -0.00000 0.00000 -0.00000 2.14138 A56 2.21589 -0.00000 0.00000 -0.00000 -0.00000 2.21589 A57 1.92422 0.00000 0.00000 -0.00000 0.00000 1.92422 A58 2.10740 -0.00000 -0.00000 0.00000 0.00000 2.10740 A59 2.25156 -0.00000 -0.00000 0.00000 -0.00000 2.25156 A60 2.06724 0.00000 0.00000 -0.00000 0.00000 2.06724 A61 2.08310 -0.00000 -0.00000 -0.00000 -0.00000 2.08310 A62 2.13285 0.00000 -0.00000 0.00000 0.00000 2.13285 A63 2.12396 0.00000 0.00000 -0.00000 -0.00000 2.12396 A64 2.08456 0.00000 -0.00000 0.00000 -0.00000 2.08456 A65 2.07466 -0.00000 0.00000 -0.00000 0.00000 2.07466 A66 2.00363 0.00000 0.00000 0.00000 0.00000 2.00363 A67 2.12317 -0.00000 0.00000 -0.00000 0.00000 2.12317 A68 2.15637 -0.00000 -0.00000 0.00000 -0.00000 2.15637 A69 2.10857 0.00000 -0.00000 0.00000 -0.00000 2.10857 A70 2.09974 -0.00000 -0.00000 -0.00000 -0.00000 2.09974 A71 2.07486 -0.00000 0.00000 -0.00000 0.00000 2.07486 A72 2.10908 0.00000 -0.00000 -0.00000 -0.00000 2.10908 A73 2.07370 0.00000 -0.00000 0.00000 0.00000 2.07370 A74 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A75 2.09040 0.00000 -0.00000 -0.00000 -0.00000 2.09040 A76 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A77 2.09308 0.00000 0.00000 0.00000 0.00000 2.09308 A78 2.08984 0.00000 -0.00000 0.00000 -0.00000 2.08984 A79 2.10072 -0.00000 0.00000 -0.00000 0.00000 2.10072 A80 2.09262 -0.00000 -0.00000 0.00000 -0.00000 2.09262 A81 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A82 2.09419 0.00000 -0.00000 0.00000 -0.00000 2.09419 A83 2.09518 -0.00000 -0.00000 -0.00000 -0.00000 2.09518 A84 3.14188 0.00000 -0.00000 0.00000 0.00000 3.14188 A85 3.14202 -0.00000 0.00000 -0.00000 -0.00000 3.14202 D1 0.00568 -0.00000 -0.00000 0.00000 -0.00000 0.00568 D2 -3.13061 -0.00000 -0.00000 0.00000 -0.00000 -3.13061 D3 -0.00497 0.00000 0.00000 -0.00000 -0.00000 -0.00497 D4 3.13808 0.00000 -0.00000 -0.00000 -0.00000 3.13808 D5 -2.89022 -0.00000 0.00000 0.00000 0.00000 -2.89022 D6 -0.81325 0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 -3.14101 D115 3.13999 0.00000 0.00000 -0.00000 0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13903 -0.00000 -0.00000 -0.00000 -0.00000 3.13902 D120 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D122 3.14076 -0.00000 -0.00000 0.00000 -0.00000 3.14076 D123 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 -0.00000 0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.628885D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747130 -1.563767 2.599355 2 9 0 -3.557642 -0.956618 1.729432 3 9 0 -6.923129 -0.957280 -1.513404 4 8 0 -0.782902 0.324087 -1.209760 5 7 0 -2.191446 1.985876 0.816341 6 7 0 1.565467 -1.040961 0.233172 7 7 0 -1.983727 2.729471 -0.291364 8 7 0 -3.807504 3.454272 0.812054 9 7 0 8.668231 0.759159 -1.745511 10 6 0 -1.504158 -0.181154 -0.113048 11 6 0 -0.862871 -1.542495 0.272661 12 6 0 -1.381601 0.814056 1.060323 13 6 0 -2.968661 -0.393865 -0.487143 14 6 0 -0.774669 -2.470214 -0.935760 15 6 0 0.493708 -1.360422 0.886714 16 6 0 -3.929640 -0.773782 0.442631 17 6 0 -3.407233 -0.212311 -1.795936 18 6 0 2.658688 -0.932241 1.061400 19 6 0 -5.260512 -0.969855 0.133249 20 6 0 -4.733910 -0.398506 -2.159672 21 6 0 -3.287267 2.421193 1.450460 22 6 0 2.399404 -1.179308 2.382293 23 6 0 -5.637024 -0.774499 -1.183375 24 6 0 3.956221 -0.572928 0.480104 25 6 0 -2.977919 3.597057 -0.246084 26 6 0 5.120894 -0.526526 1.254027 27 6 0 4.038272 -0.268041 -0.882538 28 6 0 6.333166 -0.183598 0.688079 29 6 0 5.245826 0.075501 -1.460236 30 6 0 6.401975 0.119880 -0.675903 31 6 0 7.652161 0.472721 -1.265725 32 1 0 -1.515927 -1.984385 1.025802 33 1 0 -0.339408 1.116158 1.146258 34 1 0 -1.705986 0.376732 1.999348 35 1 0 -0.102077 -2.047191 -1.677540 36 1 0 -1.756506 -2.606817 -1.385830 37 1 0 -0.393718 -3.443805 -0.632918 38 1 0 -1.027708 1.259999 -1.300212 39 1 0 -2.679607 0.076294 -2.539472 40 1 0 -5.971672 -1.260269 0.890817 41 1 0 -5.066796 -0.256792 -3.176837 42 1 0 -3.654545 1.967364 2.355622 43 1 0 3.074141 -1.158207 3.220548 44 1 0 -3.100052 4.356493 -1.000017 45 1 0 5.085394 -0.764389 2.307539 46 1 0 3.139027 -0.303934 -1.478827 47 1 0 7.227484 -0.151402 1.293078 48 1 0 5.300226 0.310062 -2.513416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433561 0.000000 3 F 8.724419 4.673594 0.000000 4 O 4.518224 4.240075 6.279847 0.000000 5 N 4.941086 3.370238 6.039760 2.975000 0.000000 6 N 2.557699 5.337804 8.666821 3.075751 4.859652 7 N 5.851986 4.488662 6.283566 2.841004 1.350219 8 N 7.008556 4.512202 5.880192 4.799376 2.183541 9 N 9.328327 12.825408 15.687273 9.476298 11.224994 10 C 3.786429 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118850 6.345016 2.384973 3.809212 12 C 3.543185 2.884121 6.361622 2.398289 1.445177 13 C 4.970135 2.361524 4.124132 2.411467 2.822463 14 C 3.954055 4.139946 6.358160 2.807715 4.993380 15 C 1.743190 4.157724 7.805931 2.976997 4.291004 16 C 5.210347 1.351913 3.580603 3.719902 3.282786 17 C 6.197076 3.606222 3.605042 2.741977 3.624107 18 C 2.533413 6.252169 9.921767 4.310577 5.665621 19 C 6.521209 2.334039 2.340068 4.850459 4.315336 20 C 7.351732 4.101246 2.350015 4.127340 4.583235 21 C 5.785865 3.400079 5.780835 4.212656 1.338818 22 C 1.710243 5.996850 10.106204 5.028928 5.791934 23 C 7.462534 3.583495 1.340296 4.976956 4.846704 24 C 3.971303 7.626676 11.067161 5.110731 6.667409 25 C 6.971845 4.997470 6.157334 4.056982 2.084033 26 C 4.692077 8.702183 12.365383 6.453573 7.744291 27 C 4.963275 8.061913 11.001152 4.868409 6.839277 28 C 6.063137 9.975473 13.460106 7.382273 8.797276 29 C 6.277399 9.420207 12.212818 6.039048 8.009079 30 C 6.748278 10.302352 13.394778 7.207577 8.919395 31 C 8.171021 11.690751 14.647366 8.436558 10.174538 32 H 2.788264 2.391652 6.061381 3.296075 4.032762 33 H 3.236364 3.872147 7.397184 2.524854 2.072510 34 H 3.184859 2.297674 6.429431 3.339645 2.055364 35 H 4.387104 4.973704 6.909529 2.511035 5.181750 36 H 4.820565 3.958801 5.425057 3.093397 5.111904 37 H 3.909433 4.666606 7.042107 3.831608 5.900306 38 H 5.131309 4.526886 6.302203 0.971618 2.522098 39 H 6.390608 4.478994 4.486488 2.329597 3.891822 40 H 6.939274 2.573523 2.603335 5.817727 4.983284 41 H 8.299055 5.180616 2.589144 4.749585 5.407649 42 H 5.648278 2.991852 5.848636 4.864015 2.123768 43 H 2.442404 6.800339 11.063276 6.058185 6.587251 44 H 7.925009 5.990695 6.566252 4.655477 3.121625 45 H 4.420938 8.664481 12.603230 6.927703 7.920860 46 H 4.892844 7.454147 10.083404 3.980997 6.238988 47 H 6.759890 10.823942 14.448724 8.405746 9.670133 48 H 7.098053 9.902933 12.329501 6.221267 8.367842 6 7 8 9 10 6 N 0.000000 7 N 5.204621 0.000000 8 N 7.029299 2.251451 0.000000 9 N 7.589788 10.929816 13.017248 0.000000 10 C 3.206514 2.955253 4.401993 10.345366 0.000000 11 C 2.479903 4.452431 5.824903 10.010621 1.553470 12 C 3.579173 2.420420 3.594076 10.434310 1.543458 13 C 4.636367 3.280801 4.147255 11.761386 1.526422 14 C 2.980838 5.377155 6.881314 10.012637 2.539450 15 C 1.295314 4.924712 6.456569 8.845567 2.526196 16 C 5.505584 4.074078 4.245919 12.878052 2.557919 17 C 5.434306 3.597803 4.517263 12.114583 2.540626 18 C 1.375832 6.065486 7.817628 6.845012 4.390073 19 C 6.827080 4.960104 4.705838 14.160830 3.846155 20 C 6.769091 4.564901 4.953108 13.458421 3.829779 21 C 6.084187 2.197318 1.321159 12.486413 3.520830 22 C 2.309396 6.452816 7.903254 7.752071 4.739286 23 C 7.345303 5.140046 5.021094 14.398209 4.310249 24 C 2.448620 6.839882 8.752369 5.378741 5.506455 25 C 6.510242 1.320293 1.352130 12.080346 4.057653 26 C 3.734683 7.966517 9.785622 4.820146 6.773440 27 C 2.820812 6.752706 8.847794 4.820413 5.596266 28 C 4.865487 8.866565 10.774166 3.501954 7.878163 29 C 4.202281 7.789497 9.926842 3.501660 6.887893 30 C 5.056262 8.790781 10.842770 2.586243 7.931857 31 C 6.448703 9.944477 12.022094 1.159586 9.251723 32 H 3.318629 4.916727 5.905591 10.905241 2.132783 33 H 3.019179 2.715386 4.195970 9.467171 2.150700 34 H 3.978899 3.295434 3.911176 11.036059 2.194125 35 H 2.728373 5.317762 7.084798 9.208611 2.809904 36 H 4.013549 5.452106 6.765655 10.960580 2.750909 37 H 3.219033 6.383896 7.831050 10.050954 3.485432 38 H 3.790810 2.022646 4.123563 9.719072 1.926988 39 H 5.191961 3.546489 4.890359 11.396056 2.708411 40 H 7.568954 5.763618 5.188133 15.011831 4.704352 41 H 7.498666 5.171947 5.591875 13.846726 4.699460 42 H 6.387750 3.221642 2.148695 13.043384 3.915945 43 H 3.348770 7.282142 8.627447 7.722168 5.747026 44 H 7.240188 2.096561 2.144317 12.328384 4.891199 45 H 4.095043 8.302639 9.955762 5.620065 7.044259 46 H 2.439312 6.070768 8.223536 5.636788 4.841445 47 H 5.828650 9.780403 11.619089 3.483948 8.844187 48 H 4.828814 7.990433 10.192917 3.483507 7.232061 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053864 0.000000 15 C 1.500173 2.876679 3.848340 2.482303 0.000000 16 C 3.166209 3.065172 1.390071 3.838188 4.484124 17 C 3.538681 3.648950 1.392209 3.573293 4.871562 18 C 3.660040 4.401532 5.861304 4.259336 2.213818 19 C 4.436958 4.368954 2.443201 4.849396 5.816468 20 C 4.712738 4.803816 2.431764 4.633090 6.126479 21 C 4.793300 2.523224 3.432253 5.994418 5.377193 22 C 3.901908 4.474047 6.137320 4.769763 2.429245 23 C 5.049990 5.066194 2.783843 5.155508 6.497265 24 C 4.920035 5.545514 6.994399 5.290150 3.574140 25 C 5.581892 3.464106 3.998206 6.491667 6.157275 26 C 6.148229 6.642072 8.275879 6.582610 4.716052 27 C 5.194220 5.858384 7.019208 5.293090 4.109438 28 C 7.334993 7.787907 9.378131 7.641124 5.960170 29 C 6.552635 7.128918 8.285229 6.557599 5.491145 30 C 7.512739 8.005024 9.386607 7.634156 6.288138 31 C 8.884453 9.334659 10.684522 8.932033 7.696548 32 H 1.090399 2.801876 2.632336 2.152491 2.108865 33 H 2.847038 1.088493 3.444001 4.169690 2.625814 34 H 2.715828 1.085470 2.893234 4.193722 3.015678 35 H 2.153325 4.161708 3.516793 1.086999 2.720664 36 H 2.163783 4.222155 2.678454 1.088682 3.432408 37 H 2.157582 4.687469 3.994211 1.088447 2.727140 38 H 3.217930 2.428216 2.676498 3.756506 3.736839 39 H 3.718750 3.897132 2.125242 3.561654 4.885983 40 H 5.153797 5.039873 3.415774 5.639964 6.466158 41 H 5.587939 5.716722 3.414003 5.323910 6.974931 42 H 4.944824 2.859055 3.758610 6.230488 5.517233 43 H 4.933333 5.330106 7.130683 5.814601 3.485154 44 H 6.436050 4.443752 4.779770 7.212174 7.011276 45 H 6.334669 6.772669 8.533190 6.911523 4.843302 46 H 4.540588 5.304080 6.188326 4.506075 3.702657 47 H 8.272257 8.666177 10.353229 8.624329 6.853509 48 H 7.012700 7.594237 8.542587 6.864640 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619218 6.743743 0.000000 19 C 1.380356 2.780337 7.973494 0.000000 20 C 2.749484 1.388180 8.081502 2.420999 0.000000 21 C 3.411191 4.181963 6.837490 4.138592 4.803803 22 C 6.632008 7.218705 1.368586 7.986011 8.492541 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888508 7.715625 1.466494 9.231794 9.083899 25 C 4.525962 4.134929 7.348156 5.119650 4.765485 26 C 9.090196 9.062558 2.502832 10.451138 10.430095 27 C 8.093174 7.501530 2.474532 9.380392 8.865623 28 C 10.282691 10.052190 3.768504 11.633546 11.429612 29 C 9.409111 8.664350 3.750663 10.677786 10.015439 30 C 10.430341 9.878532 4.258800 11.741203 11.246254 31 C 11.773290 11.093268 5.685438 13.068102 12.448812 32 H 2.762546 3.831382 4.305309 3.980934 4.797673 33 H 4.117855 4.453413 3.632041 5.440120 5.703948 34 H 2.948166 4.200642 4.652261 4.234415 5.202572 35 H 4.557075 3.782176 4.045581 5.572168 4.940090 36 H 3.380207 2.937133 5.318560 4.155154 3.786873 37 H 4.559449 4.569074 4.300680 5.512996 5.517435 38 H 3.949047 2.841756 4.896186 4.994366 4.150330 39 H 3.343374 1.079620 6.517730 3.859914 2.142392 40 H 2.146494 3.859172 8.638276 1.078888 3.402966 41 H 3.828962 2.159402 8.837533 3.391557 1.079593 42 H 3.353967 4.695485 7.066798 4.018125 5.210590 43 H 7.544372 8.250336 2.210335 8.890069 9.512600 44 H 5.393437 4.647775 8.085990 5.858487 5.159874 45 H 9.205911 9.448175 2.733119 10.573907 10.793913 46 H 7.340219 6.554577 2.660498 8.578724 7.902888 47 H 11.206785 11.074426 4.640827 12.568417 12.452208 48 H 9.752095 8.752571 4.615231 10.962309 10.065341 21 22 23 24 25 21 C 0.000000 22 C 6.794862 0.000000 23 C 4.761395 8.801251 0.000000 24 C 7.897751 2.531738 9.738488 0.000000 25 C 2.087250 7.657521 5.201909 8.123941 0.000000 26 C 8.912060 3.017552 11.033369 1.399133 9.211137 27 C 8.144838 3.765026 9.693212 1.398743 8.035608 28 C 9.995944 4.397304 12.130002 2.417581 10.092686 29 C 9.316013 4.943854 10.919505 2.418359 9.028040 30 C 10.183265 5.202022 12.082837 2.792499 10.012888 31 C 11.438763 6.605202 13.347838 4.219155 11.126533 32 H 4.767294 4.221141 4.829879 5.677535 5.908267 33 H 3.238137 3.781274 6.088227 4.663604 3.880105 34 H 2.642262 4.407055 5.187303 5.938901 4.126775 35 H 6.316349 4.846944 5.700841 4.826869 6.494387 36 H 5.972324 5.788619 4.296138 6.344578 6.424868 37 H 6.863767 4.692651 5.909353 5.329420 7.510092 38 H 3.744352 5.590720 5.039705 5.600776 3.221234 39 H 4.667692 7.183081 3.362910 7.319395 4.212409 40 H 4.590468 8.503291 2.156440 9.960130 5.817966 41 H 5.634732 9.354095 2.137071 9.741047 5.273033 42 H 1.077113 6.822944 4.896175 8.239807 3.143660 43 H 7.510848 1.076284 9.768631 2.937797 8.441416 44 H 3.128142 8.504653 5.726860 8.733896 1.077067 45 H 8.999109 2.718876 11.276383 2.156665 9.516313 46 H 7.569960 4.027601 8.793623 2.139527 7.358969 47 H 10.826034 5.055031 13.115511 3.397024 10.980447 48 H 9.690935 5.882258 11.071076 3.398115 9.190910 26 27 28 29 30 26 C 0.000000 27 C 2.409107 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798885 6.118556 8.060096 7.492985 8.367611 33 H 5.703063 5.019572 6.813408 6.250730 7.054012 34 H 6.926592 6.458909 8.164641 7.770917 8.541778 35 H 6.179477 4.576013 7.105032 5.757874 6.928360 36 H 7.654743 6.269181 8.695739 7.498868 8.631320 37 H 6.517823 5.458051 7.591110 6.698837 7.673535 38 H 6.893556 5.307873 7.760138 6.386382 7.542534 39 H 8.694932 6.927762 9.576779 7.998577 9.270918 40 H 11.122739 10.214122 12.353516 11.538804 12.548569 41 H 11.112801 9.389686 12.037527 10.459795 11.744329 42 H 9.189197 8.640727 10.351894 9.866941 10.664753 43 H 2.907822 4.307814 4.240814 5.305468 5.281129 44 H 9.823876 8.506220 10.604135 9.391079 10.408768 45 H 1.080614 3.394026 2.125300 3.863584 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764338 0.000000 33 H 8.372386 3.318445 0.000000 34 H 9.911853 2.561013 1.772582 0.000000 35 H 8.163808 3.051389 4.246992 4.686942 0.000000 36 H 9.900555 2.502253 4.720189 4.512598 1.770709 37 H 8.970830 2.478026 4.895067 4.821553 1.768282 38 H 8.715568 4.021781 2.545519 3.482430 3.454949 39 H 10.417534 4.279220 4.488035 4.651782 3.449025 40 H 13.901898 4.516219 6.118420 4.701563 6.455064 41 H 12.882407 5.766752 6.551515 6.203973 5.486516 42 H 11.966191 4.685983 3.630048 2.540458 6.708433 43 H 6.613988 5.154435 4.596491 5.166912 5.905076 44 H 11.435224 6.842523 4.767329 5.174757 7.103102 45 H 4.570224 6.834374 5.857773 6.893473 6.666055 46 H 4.584428 5.546682 4.583366 6.002929 3.685538 47 H 2.667837 8.937477 7.673729 8.976894 8.132715 48 H 2.667356 8.015641 6.771151 8.334056 5.953168 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935828 4.793015 0.000000 39 H 3.063020 4.609916 2.380271 0.000000 40 H 4.976338 6.180872 5.966167 4.938723 0.000000 41 H 4.437155 6.202116 4.704956 2.493162 4.286208 42 H 6.206783 6.988929 4.556947 5.337471 4.234660 43 H 6.830251 5.665616 6.565832 8.234527 9.341563 44 H 7.102229 8.264602 3.738048 4.568019 6.585551 45 H 7.990438 6.770984 7.381329 9.192143 11.158481 46 H 5.410930 4.801525 4.454152 5.926723 9.462275 47 H 9.691114 8.522446 8.767291 10.625005 13.251759 48 H 7.718621 7.074517 6.512833 7.983299 11.878992 41 42 43 44 45 41 H 0.000000 42 H 6.127759 0.000000 43 H 10.392976 7.469439 0.000000 44 H 5.467086 4.156406 9.292241 0.000000 45 H 11.550021 9.157037 2.243617 10.206119 0.000000 46 H 8.379797 8.124926 4.776831 7.802240 4.282163 47 H 13.082071 11.137178 4.688182 11.499452 2.448149 48 H 10.403682 10.326767 6.323734 9.446092 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901099 0.0620182 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3311300861 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2913146083 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3555. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 3390 3102. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2018. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 1457 486. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000623 -0.000003266 -0.000002031 2 9 0.000000390 -0.000003312 -0.000000823 3 9 0.000000121 0.000000048 -0.000000521 4 8 -0.000000236 0.000001383 0.000000632 5 7 -0.000000503 -0.000001712 0.000002983 6 7 0.000000266 0.000000125 -0.000001379 7 7 -0.000000835 -0.000000216 0.000003878 8 7 -0.000000875 -0.000002166 0.000005062 9 7 -0.000000359 0.000004790 0.000000353 10 6 0.000000037 -0.000000313 0.000000025 11 6 0.000000433 -0.000000589 -0.000001833 12 6 -0.000000173 -0.000001803 0.000001347 13 6 0.000000041 -0.000000185 -0.000000141 14 6 0.000000596 0.000001008 -0.000003088 15 6 0.000000472 -0.000001045 -0.000001740 16 6 0.000000217 -0.000001716 -0.000000532 17 6 -0.000000130 0.000001416 0.000000150 18 6 0.000000290 -0.000000649 -0.000001376 19 6 0.000000266 -0.000001671 -0.000000691 20 6 -0.000000109 0.000001523 0.000000030 21 6 -0.000000611 -0.000002874 0.000003673 22 6 0.000000536 -0.000002523 -0.000001619 23 6 0.000000075 -0.000000022 -0.000000425 24 6 0.000000182 0.000000479 -0.000000991 25 6 -0.000001113 -0.000000503 0.000005219 26 6 0.000000272 -0.000000210 -0.000001018 27 6 -0.000000012 0.000002315 -0.000000617 28 6 0.000000095 0.000000908 -0.000000776 29 6 -0.000000088 0.000003419 -0.000000167 30 6 -0.000000054 0.000002730 -0.000000317 31 6 -0.000000467 0.000003792 0.000000184 32 1 0.000000626 -0.000001801 -0.000002377 33 1 -0.000000248 -0.000001623 0.000001643 34 1 0.000000045 -0.000003159 0.000000776 35 1 0.000000405 0.000002202 -0.000002586 36 1 0.000000589 0.000001342 -0.000003184 37 1 0.000000891 0.000000726 -0.000004420 38 1 -0.000000494 0.000001438 0.000001902 39 1 -0.000000272 0.000002607 0.000000472 40 1 0.000000406 -0.000002882 -0.000001018 41 1 -0.000000236 0.000002785 0.000000240 42 1 -0.000000369 -0.000004173 0.000003072 43 1 0.000000597 -0.000003422 -0.000001677 44 1 -0.000001345 0.000000441 0.000006201 45 1 0.000000383 -0.000001633 -0.000001324 46 1 -0.000000086 0.000002835 -0.000000552 47 1 0.000000109 0.000000332 -0.000000708 48 1 -0.000000348 0.000004824 0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006201 RMS 0.000001816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000026 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= -1.96D-11 DEPred=-3.63D-12 R= 5.39D+00 Trust test= 5.39D+00 RLast= 3.80D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00080 0.00234 0.00316 0.00382 0.00639 Eigenvalues --- 0.00795 0.00989 0.01267 0.01435 0.01607 Eigenvalues --- 0.01738 0.01874 0.01958 0.02121 0.02123 Eigenvalues --- 0.02180 0.02183 0.02197 0.02228 0.02233 Eigenvalues --- 0.02243 0.02245 0.02256 0.02276 0.02286 Eigenvalues --- 0.02300 0.02316 0.02320 0.02333 0.02475 Eigenvalues --- 0.02532 0.02548 0.03174 0.03504 0.03987 Eigenvalues --- 0.04940 0.05198 0.05220 0.05384 0.05586 Eigenvalues --- 0.05673 0.05746 0.06034 0.06581 0.06694 Eigenvalues --- 0.07667 0.08296 0.08551 0.09402 0.12625 Eigenvalues --- 0.14677 0.15494 0.15592 0.15986 0.15991 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16014 Eigenvalues --- 0.16029 0.16053 0.16087 0.16495 0.17239 Eigenvalues --- 0.18204 0.19739 0.20804 0.21866 0.22211 Eigenvalues --- 0.22483 0.22873 0.23135 0.23929 0.24029 Eigenvalues --- 0.24320 0.24434 0.24715 0.24976 0.25096 Eigenvalues --- 0.25230 0.25859 0.26572 0.27271 0.28055 Eigenvalues --- 0.28679 0.29508 0.30078 0.30382 0.32134 Eigenvalues --- 0.32655 0.33233 0.33922 0.34740 0.34959 Eigenvalues --- 0.34992 0.35060 0.35297 0.35529 0.35904 Eigenvalues --- 0.35936 0.35956 0.36001 0.36035 0.36074 Eigenvalues --- 0.36152 0.36307 0.36454 0.36508 0.36894 Eigenvalues --- 0.37680 0.41781 0.42129 0.42470 0.43025 Eigenvalues --- 0.43571 0.44979 0.45498 0.46393 0.46790 Eigenvalues --- 0.47038 0.47496 0.47962 0.48180 0.48370 Eigenvalues --- 0.48580 0.49835 0.49947 0.51735 0.52634 Eigenvalues --- 0.53553 0.53868 0.56112 0.57415 0.62217 Eigenvalues --- 0.65492 0.66835 1.28824 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-1.23392286D-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= 8.04750480D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004791 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 -0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 -0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 -0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 -0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 -0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 -0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 -0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 -0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 -0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 0.00000 0.00000 -0.00000 -0.00000 1.86440 A3 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A4 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A5 2.26836 -0.00000 0.00000 0.00000 0.00000 2.26836 A6 1.95327 -0.00000 0.00000 -0.00000 -0.00000 1.95327 A7 1.79047 -0.00000 0.00000 -0.00000 -0.00000 1.79047 A8 1.79172 0.00000 0.00000 0.00000 0.00000 1.79172 A9 1.87203 0.00000 0.00000 -0.00000 -0.00000 1.87203 A10 1.89699 0.00000 0.00000 -0.00000 -0.00000 1.89699 A11 1.92939 -0.00000 0.00000 0.00000 0.00000 1.92939 A12 1.92145 -0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91219 0.00000 0.00000 0.00000 0.00000 1.91219 A14 1.93088 0.00000 0.00000 -0.00000 -0.00000 1.93088 A15 1.93906 0.00000 0.00000 0.00000 0.00000 1.93906 A16 1.94826 -0.00000 0.00000 0.00000 0.00000 1.94826 A17 1.85396 0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92373 0.00000 0.00000 0.00000 0.00000 1.92373 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.88394 -0.00000 0.00000 -0.00000 -0.00000 1.88394 A21 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A22 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A23 1.88101 -0.00000 0.00000 -0.00000 -0.00000 1.88101 A24 1.89125 -0.00000 0.00000 -0.00000 -0.00000 1.89125 A25 1.95427 0.00000 0.00000 -0.00000 -0.00000 1.95427 A26 1.90673 0.00000 0.00000 -0.00000 -0.00000 1.90673 A27 2.13819 0.00000 0.00000 -0.00000 -0.00000 2.13819 A28 2.11118 -0.00000 0.00000 0.00000 0.00000 2.11118 A29 2.03382 -0.00000 0.00000 0.00000 0.00000 2.03382 A30 1.91725 -0.00000 0.00000 0.00000 0.00000 1.91725 A31 1.93000 0.00000 0.00000 -0.00000 -0.00000 1.93000 A32 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A33 1.90154 0.00000 0.00000 -0.00000 -0.00000 1.90154 A34 1.89801 0.00000 0.00000 0.00000 0.00000 1.89801 A35 1.89487 -0.00000 0.00000 0.00000 0.00000 1.89487 A36 1.98688 0.00000 0.00000 0.00000 0.00000 1.98688 A37 2.11701 -0.00000 0.00000 -0.00000 -0.00000 2.11701 A38 2.17928 0.00000 0.00000 0.00000 0.00000 2.17928 A39 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 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-0.00001 0.00713 D103 0.00222 0.00000 0.00000 -0.00000 -0.00000 0.00221 D104 -3.13415 -0.00000 0.00000 -0.00001 -0.00001 -3.13416 D105 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D106 0.00050 -0.00000 0.00000 0.00000 0.00000 0.00051 D107 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D108 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D109 -0.00167 -0.00000 0.00000 0.00000 0.00000 -0.00166 D110 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D111 3.13478 0.00000 0.00000 0.00001 0.00001 3.13479 D112 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D113 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D114 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D115 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13902 0.00000 0.00000 0.00000 0.00000 3.13903 D120 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D121 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000310 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.233101D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747125 -1.563781 2.599336 2 9 0 -3.557636 -0.956630 1.729428 3 9 0 -6.923138 -0.957266 -1.513391 4 8 0 -0.782909 0.324096 -1.209768 5 7 0 -2.191445 1.985869 0.816353 6 7 0 1.565467 -1.040962 0.233158 7 7 0 -1.983736 2.729470 -0.291350 8 7 0 -3.807498 3.454271 0.812095 9 7 0 8.668246 0.759146 -1.745493 10 6 0 -1.504160 -0.181153 -0.113056 11 6 0 -0.862871 -1.542497 0.272640 12 6 0 -1.381597 0.814048 1.060322 13 6 0 -2.968665 -0.393861 -0.487145 14 6 0 -0.774668 -2.470204 -0.935789 15 6 0 0.493708 -1.360428 0.886696 16 6 0 -3.929640 -0.773784 0.442630 17 6 0 -3.407243 -0.212298 -1.795935 18 6 0 2.658686 -0.932243 1.061390 19 6 0 -5.260513 -0.969855 0.133254 20 6 0 -4.733921 -0.398489 -2.159666 21 6 0 -3.287257 2.421187 1.450488 22 6 0 2.399398 -1.179318 2.382281 23 6 0 -5.637032 -0.774489 -1.183367 24 6 0 3.956222 -0.572928 0.480100 25 6 0 -2.977925 3.597059 -0.246053 26 6 0 5.120875 -0.526439 1.254047 27 6 0 4.038296 -0.268129 -0.882560 28 6 0 6.333150 -0.183514 0.688105 29 6 0 5.245854 0.075408 -1.460253 30 6 0 6.401984 0.119873 -0.675896 31 6 0 7.652173 0.472711 -1.265712 32 1 0 -1.515926 -1.984395 1.025777 33 1 0 -0.339404 1.116150 1.146255 34 1 0 -1.705978 0.376716 1.999345 35 1 0 -0.102076 -2.047174 -1.677566 36 1 0 -1.756505 -2.606803 -1.385862 37 1 0 -0.393717 -3.443798 -0.632957 38 1 0 -1.027717 1.260008 -1.300212 39 1 0 -2.679620 0.076312 -2.539472 40 1 0 -5.971670 -1.260273 0.890823 41 1 0 -5.066813 -0.256768 -3.176829 42 1 0 -3.654526 1.967355 2.355652 43 1 0 3.074133 -1.158226 3.220538 44 1 0 -3.100065 4.356499 -0.999981 45 1 0 5.085357 -0.764224 2.307576 46 1 0 3.139067 -0.304087 -1.478868 47 1 0 7.227453 -0.151250 1.293124 48 1 0 5.300272 0.309900 -2.513448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433547 0.000000 3 F 8.724409 4.673594 0.000000 4 O 4.518225 4.240076 6.279848 0.000000 5 N 4.941077 3.370236 6.039758 2.975001 0.000000 6 N 2.557699 5.337801 8.666825 3.075758 4.859652 7 N 5.851981 4.488657 6.283558 2.841003 1.350219 8 N 7.008543 4.512203 5.880200 4.799381 2.183541 9 N 9.328327 12.825410 15.687294 9.476318 11.225007 10 C 3.786425 2.865812 5.650541 1.406505 2.456043 11 C 2.829497 3.118851 6.345017 2.384973 3.809212 12 C 3.543176 2.884120 6.361622 2.398289 1.445177 13 C 4.970128 2.361524 4.124132 2.411467 2.822463 14 C 3.954057 4.139952 6.358167 2.807712 4.993381 15 C 1.743189 4.157720 7.805931 2.977000 4.291002 16 C 5.210336 1.351913 3.580603 3.719902 3.282785 17 C 6.197071 3.606222 3.605042 2.741978 3.624108 18 C 2.533414 6.252162 9.921768 4.310582 5.665614 19 C 6.521198 2.334039 2.340068 4.850459 4.315335 20 C 7.351726 4.101246 2.350015 4.127340 4.583235 21 C 5.785850 3.400082 5.780844 4.212660 1.338818 22 C 1.710243 5.996837 10.106198 5.028930 5.791923 23 C 7.462525 3.583495 1.340296 4.976956 4.846703 24 C 3.971304 7.626671 11.067167 5.110740 6.667407 25 C 6.971837 4.997467 6.157332 4.056985 2.084033 26 C 4.692076 8.702161 12.365379 6.453562 7.744243 27 C 4.963277 8.061929 11.001177 4.868451 6.839334 28 C 6.063136 9.975456 13.460106 7.382269 8.797238 29 C 6.277401 9.420223 12.212846 6.039087 8.009133 30 C 6.748279 10.302352 13.394793 7.207594 8.919403 31 C 8.171021 11.690753 14.647384 8.436577 10.174549 32 H 2.788262 2.391653 6.061378 3.296074 4.032763 33 H 3.236360 3.872147 7.397183 2.524854 2.072510 34 H 3.184844 2.297674 6.429431 3.339645 2.055364 35 H 4.387106 4.973710 6.909540 2.511034 5.181750 36 H 4.820566 3.958810 5.425065 3.093391 5.111904 37 H 3.909437 4.666611 7.042112 3.831606 5.900306 38 H 5.131308 4.526886 6.302201 0.971618 2.522099 39 H 6.390605 4.478994 4.486488 2.329598 3.891824 40 H 6.939261 2.573523 2.603335 5.817727 4.983282 41 H 8.299050 5.180616 2.589144 4.749586 5.407649 42 H 5.648259 2.991861 5.848652 4.864021 2.123768 43 H 2.442403 6.800324 11.063268 6.058189 6.587241 44 H 7.925003 5.990692 6.566246 4.655480 3.121625 45 H 4.420936 8.664445 12.603214 6.927676 7.920770 46 H 4.892848 7.454181 10.083442 3.981071 6.239094 47 H 6.759888 10.823915 14.448716 8.405731 9.670068 48 H 7.098055 9.902961 12.329541 6.221324 8.367931 6 7 8 9 10 6 N 0.000000 7 N 5.204624 0.000000 8 N 7.029299 2.251451 0.000000 9 N 7.589790 10.929842 13.017264 0.000000 10 C 3.206516 2.955251 4.401997 10.345378 0.000000 11 C 2.479904 4.452429 5.824906 10.010625 1.553470 12 C 3.579170 2.420420 3.594077 10.434317 1.543458 13 C 4.636370 3.280795 4.147262 11.761401 1.526422 14 C 2.980839 5.377152 6.881320 10.012639 2.539450 15 C 1.295314 4.924712 6.456568 8.845568 2.526196 16 C 5.505585 4.074071 4.245924 12.878062 2.557920 17 C 5.434312 3.597798 4.517273 12.114606 2.540626 18 C 1.375833 6.065487 7.817620 6.845013 4.390073 19 C 6.827082 4.960097 4.705844 14.160843 3.846155 20 C 6.769097 4.564893 4.953118 13.458445 3.829779 21 C 6.084184 2.197318 1.321159 12.486422 3.520834 22 C 2.309396 6.452813 7.903239 7.752072 4.739282 23 C 7.345307 5.140038 5.021102 14.398229 4.310249 24 C 2.448621 6.839888 8.752365 5.378741 5.506459 25 C 6.510246 1.320293 1.352130 12.080372 4.057654 26 C 3.734686 7.966474 9.785562 4.820146 6.773425 27 C 2.820812 6.752778 8.847859 4.820413 5.596295 28 C 4.865490 8.866534 10.774118 3.501953 7.878153 29 C 4.202281 7.789567 9.926906 3.501660 6.887921 30 C 5.056264 8.790801 10.842778 2.586243 7.931867 31 C 6.448705 9.944501 12.022107 1.159586 9.251734 32 H 3.318629 4.916726 5.905594 10.905243 2.132782 33 H 3.019175 2.715389 4.195968 9.467176 2.150700 34 H 3.978892 3.295434 3.911175 11.036058 2.194125 35 H 2.728374 5.317760 7.084805 9.208615 2.809905 36 H 4.013550 5.452101 6.765664 10.960583 2.750908 37 H 3.219034 6.383894 7.831056 10.050952 3.485432 38 H 3.790817 2.022645 4.123568 9.719097 1.926988 39 H 5.191969 3.546485 4.890370 11.396084 2.708411 40 H 7.568954 5.763610 5.188137 15.011841 4.704352 41 H 7.498674 5.171940 5.591887 13.846756 4.699460 42 H 6.387745 3.221642 2.148695 13.043384 3.915952 43 H 3.348770 7.282141 8.627431 7.722168 5.747023 44 H 7.240194 2.096561 2.144317 12.328418 4.891200 45 H 4.095048 8.302554 9.955654 5.620064 7.044229 46 H 2.439310 6.070897 8.223657 5.636787 4.841499 47 H 5.828653 9.780343 11.619006 3.483948 8.844167 48 H 4.828813 7.990545 10.193026 3.483507 7.232102 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053867 0.000000 15 C 1.500173 2.876676 3.848339 2.482304 0.000000 16 C 3.166210 3.065171 1.390071 3.838193 4.484122 17 C 3.538681 3.648950 1.392209 3.573296 4.871563 18 C 3.660041 4.401525 5.861305 4.259339 2.213818 19 C 4.436959 4.368953 2.443201 4.849403 5.816467 20 C 4.712738 4.803816 2.431764 4.633094 6.126480 21 C 4.793303 2.523224 3.432261 5.994424 5.377190 22 C 3.901907 4.474037 6.137316 4.769766 2.429244 23 C 5.049990 5.066193 2.783843 5.155514 6.497265 24 C 4.920036 5.545510 6.994404 5.290153 3.574140 25 C 5.581893 3.464106 3.998207 6.491669 6.157275 26 C 6.148232 6.642032 8.275868 6.582632 4.716054 27 C 5.194222 5.858426 7.019235 5.293070 4.109439 28 C 7.334996 7.787876 9.378125 7.641143 5.960172 29 C 6.552637 7.128955 8.285257 6.557583 5.491146 30 C 7.512743 8.005028 9.386618 7.634158 6.288140 31 C 8.884456 9.334664 10.684536 8.932035 7.696550 32 H 1.090399 2.801878 2.632334 2.152491 2.108864 33 H 2.847038 1.088493 3.444000 4.169688 2.625812 34 H 2.715827 1.085470 2.893234 4.193722 3.015672 35 H 2.153325 4.161706 3.516799 1.086999 2.720664 36 H 2.163783 4.222156 2.678458 1.088682 3.432408 37 H 2.157582 4.687468 3.994213 1.088447 2.727141 38 H 3.217930 2.428217 2.676497 3.756504 3.736842 39 H 3.718749 3.897132 2.125242 3.561655 4.885986 40 H 5.153798 5.039872 3.415774 5.639971 6.466155 41 H 5.587939 5.716722 3.414003 5.323914 6.974933 42 H 4.944829 2.859055 3.758622 6.230497 5.517229 43 H 4.933332 5.330096 7.130678 5.814603 3.485154 44 H 6.436051 4.443752 4.779768 7.212175 7.011277 45 H 6.334674 6.772598 8.533165 6.911561 4.843305 46 H 4.540589 5.304161 6.188373 4.506032 3.702658 47 H 8.272260 8.666126 10.353214 8.624357 6.853511 48 H 7.012702 7.594299 8.542628 6.864611 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619215 6.743747 0.000000 19 C 1.380356 2.780337 7.973491 0.000000 20 C 2.749484 1.388180 8.081506 2.420999 0.000000 21 C 3.411197 4.181973 6.837479 4.138600 4.803813 22 C 6.631999 7.218704 1.368587 7.986002 8.492539 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888508 7.715634 1.466494 9.231796 9.083908 25 C 4.525960 4.134931 7.348154 5.119647 4.765485 26 C 9.090181 9.062554 2.502833 10.451126 10.430093 27 C 8.093196 7.501562 2.474533 9.380413 8.865653 28 C 10.282681 10.052191 3.768504 11.633539 11.429615 29 C 9.409133 8.664384 3.750664 10.677809 10.015472 30 C 10.430348 9.878550 4.258801 11.741212 11.246273 31 C 11.773299 11.093289 5.685438 13.068113 12.448834 32 H 2.762544 3.831379 4.305308 3.980932 4.797670 33 H 4.117855 4.453413 3.632033 5.440119 5.703948 34 H 2.948166 4.200642 4.652249 4.234415 5.202572 35 H 4.557082 3.782183 4.045585 5.572177 4.940099 36 H 3.380216 2.937134 5.318562 4.155164 3.786877 37 H 4.559453 4.569075 4.300684 5.513001 5.517438 38 H 3.949046 2.841755 4.896192 4.994364 4.150328 39 H 3.343374 1.079620 6.517737 3.859914 2.142392 40 H 2.146494 3.859172 8.638272 1.078888 3.402966 41 H 3.828962 2.159402 8.837539 3.391557 1.079593 42 H 3.353980 4.695499 7.066783 4.018140 5.210606 43 H 7.544362 8.250334 2.210336 8.890058 9.512597 44 H 5.393433 4.647775 8.085991 5.858481 5.159871 45 H 9.205883 9.448158 2.733120 10.573883 10.793899 46 H 7.340258 6.554627 2.660499 8.578761 7.902933 47 H 11.206766 11.074419 4.640828 12.568401 12.452203 48 H 9.752130 8.752619 4.615231 10.962344 10.065387 21 22 23 24 25 21 C 0.000000 22 C 6.794844 0.000000 23 C 4.761404 8.801246 0.000000 24 C 7.897744 2.531738 9.738494 0.000000 25 C 2.087250 7.657514 5.201907 8.123945 0.000000 26 C 8.912002 3.017549 11.033362 1.399133 9.211086 27 C 8.144892 3.765028 9.693238 1.398743 8.035682 28 C 9.995896 4.397302 12.130001 2.417581 10.092647 29 C 9.316065 4.943856 10.919533 2.418359 9.028115 30 C 10.183267 5.202022 12.082851 2.792499 10.012906 31 C 11.438769 6.605202 13.347855 4.219156 11.126556 32 H 4.767299 4.221139 4.829876 5.677535 5.908267 33 H 3.238134 3.781266 6.088227 4.663599 3.880106 34 H 2.642261 4.407039 5.187303 5.938892 4.126775 35 H 6.316355 4.846947 5.700850 4.826873 6.494390 36 H 5.972333 5.788621 4.296146 6.344581 6.424869 37 H 6.863772 4.692656 5.909358 5.329424 7.510093 38 H 3.744357 5.590723 5.039703 5.600787 3.221238 39 H 4.667702 7.183083 3.362910 7.319408 4.212413 40 H 4.590474 8.503280 2.156440 9.960129 5.817962 41 H 5.634742 9.354095 2.137071 9.741060 5.273034 42 H 1.077113 6.822920 4.896192 8.239794 3.143660 43 H 7.510829 1.076284 9.768624 2.937797 8.441409 44 H 3.128142 8.504649 5.726855 8.733904 1.077067 45 H 8.999006 2.718871 11.276365 2.156666 9.516215 46 H 7.570065 4.027606 8.793663 2.139527 7.359101 47 H 10.825955 5.055027 13.115502 3.397024 10.980374 48 H 9.691025 5.882261 11.071117 3.398115 9.191031 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783031 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798888 6.118554 8.060099 7.492984 8.367612 33 H 5.703015 5.019620 6.813370 6.250771 7.054014 34 H 6.926549 6.458939 8.164606 7.770944 8.541775 35 H 6.179499 4.575994 7.105052 5.757859 6.928364 36 H 7.654763 6.269165 8.695757 7.498855 8.631324 37 H 6.517860 5.458014 7.591139 6.698805 7.673535 38 H 6.893535 5.307931 7.760124 6.386438 7.542555 39 H 8.694931 6.927799 9.576784 7.998616 9.270941 40 H 11.122725 10.214141 12.353506 11.538824 12.548575 41 H 11.112802 9.389718 12.037535 10.459832 11.744353 42 H 9.189135 8.640771 10.351841 9.866983 10.664748 43 H 2.907816 4.307818 4.240810 5.305471 5.281129 44 H 9.823827 8.506302 10.604098 9.391164 10.408792 45 H 1.080614 3.394026 2.125299 3.863583 3.378792 46 H 3.383169 1.079578 3.861668 2.140774 3.386906 47 H 2.140084 3.862380 1.080215 3.399880 2.152196 48 H 3.863375 2.141610 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372390 3.318448 0.000000 34 H 9.911852 2.561015 1.772582 0.000000 35 H 8.163811 3.051389 4.246988 4.686941 0.000000 36 H 9.900559 2.502253 4.720187 4.512601 1.770709 37 H 8.970828 2.478026 4.895066 4.821553 1.768282 38 H 8.715591 4.021781 2.545520 3.482430 3.454947 39 H 10.417559 4.279217 4.488035 4.651783 3.449030 40 H 13.901906 4.516217 6.118419 4.701562 6.455073 41 H 12.882434 5.766748 6.551515 6.203974 5.486525 42 H 11.966189 4.685990 3.630044 2.540457 6.708441 43 H 6.613988 5.154432 4.596485 5.166896 5.905078 44 H 11.435254 6.842523 4.767330 5.174756 7.103104 45 H 4.570223 6.834381 5.857688 6.893402 6.666091 46 H 4.584427 5.546679 4.583460 6.002993 3.685491 47 H 2.667837 8.937481 7.673669 8.976841 8.132743 48 H 2.667356 8.015638 6.771219 8.334105 5.953139 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935822 4.793013 0.000000 39 H 3.063016 4.609916 2.380270 0.000000 40 H 4.976350 6.180878 5.966165 4.938723 0.000000 41 H 4.437158 6.202118 4.704954 2.493162 4.286208 42 H 6.206797 6.988937 4.556952 5.337483 4.234675 43 H 6.830252 5.665619 6.565836 8.234529 9.341549 44 H 7.102228 8.264603 3.738050 4.568020 6.585544 45 H 7.990473 6.771049 7.381282 9.192130 11.158455 46 H 5.410894 4.801449 4.454257 5.926779 9.462308 47 H 9.691140 8.522493 8.767261 10.625002 13.251740 48 H 7.718595 7.074461 6.512917 7.983353 11.879023 41 42 43 44 45 41 H 0.000000 42 H 6.127775 0.000000 43 H 10.392975 7.469413 0.000000 44 H 5.467083 4.156406 9.292238 0.000000 45 H 11.550011 9.156931 2.243604 10.206021 0.000000 46 H 8.379843 8.125017 4.776838 7.802382 4.282164 47 H 13.082071 11.137096 4.688176 11.499380 2.448147 48 H 10.403732 10.326843 6.323739 9.446227 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901106 0.0620181 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3307567564 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2909412883 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.chk" B after Tr= -0.000000 -0.000002 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3632. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 808 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 971. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1457 486. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000682 -0.000003227 -0.000001980 2 9 0.000000414 -0.000003345 -0.000000820 3 9 0.000000111 0.000000045 -0.000000534 4 8 -0.000000242 0.000001425 0.000000630 5 7 -0.000000496 -0.000001738 0.000002931 6 7 0.000000290 0.000000090 -0.000001461 7 7 -0.000000804 -0.000000161 0.000004046 8 7 -0.000000978 -0.000002146 0.000005071 9 7 -0.000000401 0.000004771 0.000000353 10 6 -0.000000034 -0.000000204 0.000000040 11 6 0.000000476 -0.000000720 -0.000001859 12 6 -0.000000206 -0.000001772 0.000001323 13 6 0.000000061 -0.000000212 -0.000000112 14 6 0.000000566 0.000001039 -0.000003077 15 6 0.000000393 -0.000001050 -0.000001696 16 6 0.000000237 -0.000001678 -0.000000614 17 6 -0.000000129 0.000001401 0.000000137 18 6 0.000000357 -0.000000678 -0.000001269 19 6 0.000000258 -0.000001678 -0.000000686 20 6 -0.000000078 0.000001536 0.000000014 21 6 -0.000000579 -0.000002887 0.000003642 22 6 0.000000522 -0.000002474 -0.000001687 23 6 0.000000073 -0.000000043 -0.000000379 24 6 0.000000186 0.000000475 -0.000000970 25 6 -0.000001045 -0.000000555 0.000005111 26 6 0.000000224 -0.000000245 -0.000000993 27 6 -0.000000042 0.000002349 -0.000000590 28 6 0.000000108 0.000000853 -0.000000676 29 6 -0.000000217 0.000003445 -0.000000264 30 6 -0.000000119 0.000002692 -0.000000253 31 6 -0.000000227 0.000003870 0.000000111 32 1 0.000000606 -0.000001810 -0.000002374 33 1 -0.000000243 -0.000001635 0.000001636 34 1 0.000000070 -0.000003131 0.000000783 35 1 0.000000406 0.000002199 -0.000002581 36 1 0.000000583 0.000001343 -0.000003188 37 1 0.000000888 0.000000725 -0.000004414 38 1 -0.000000495 0.000001416 0.000001898 39 1 -0.000000278 0.000002623 0.000000476 40 1 0.000000407 -0.000002886 -0.000001018 41 1 -0.000000236 0.000002786 0.000000234 42 1 -0.000000376 -0.000004195 0.000003076 43 1 0.000000585 -0.000003449 -0.000001704 44 1 -0.000001357 0.000000456 0.000006205 45 1 0.000000374 -0.000001650 -0.000001336 46 1 -0.000000081 0.000002870 -0.000000548 47 1 0.000000129 0.000000299 -0.000000711 48 1 -0.000000343 0.000004862 0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006205 RMS 0.000001818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000036 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= -4.41D-11 DEPred=-1.23D-11 R= 3.58D+00 Trust test= 3.58D+00 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00087 0.00252 0.00312 0.00383 0.00644 Eigenvalues --- 0.00795 0.00993 0.01285 0.01437 0.01608 Eigenvalues --- 0.01742 0.01874 0.01957 0.02121 0.02123 Eigenvalues --- 0.02180 0.02184 0.02196 0.02228 0.02232 Eigenvalues --- 0.02242 0.02244 0.02256 0.02277 0.02286 Eigenvalues --- 0.02300 0.02316 0.02320 0.02333 0.02485 Eigenvalues --- 0.02530 0.02548 0.03171 0.03514 0.03977 Eigenvalues --- 0.04940 0.05211 0.05222 0.05332 0.05584 Eigenvalues --- 0.05673 0.05745 0.06029 0.06579 0.06666 Eigenvalues --- 0.07674 0.08320 0.08610 0.09390 0.12617 Eigenvalues --- 0.14735 0.15437 0.15582 0.15984 0.15993 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16017 Eigenvalues --- 0.16034 0.16054 0.16089 0.16504 0.17242 Eigenvalues --- 0.18178 0.19770 0.20637 0.21827 0.22209 Eigenvalues --- 0.22469 0.22855 0.23142 0.23967 0.24013 Eigenvalues --- 0.24273 0.24437 0.24718 0.24974 0.25091 Eigenvalues --- 0.25231 0.25867 0.26581 0.27227 0.28024 Eigenvalues --- 0.28612 0.29504 0.30018 0.30265 0.32072 Eigenvalues --- 0.32646 0.33170 0.33878 0.34740 0.34960 Eigenvalues --- 0.34994 0.35059 0.35312 0.35518 0.35903 Eigenvalues --- 0.35935 0.35961 0.36000 0.36031 0.36073 Eigenvalues --- 0.36153 0.36306 0.36456 0.36505 0.36858 Eigenvalues --- 0.37590 0.41840 0.42119 0.42468 0.43027 Eigenvalues --- 0.43571 0.44926 0.45415 0.46392 0.46776 Eigenvalues --- 0.47028 0.47466 0.47966 0.48170 0.48370 Eigenvalues --- 0.48595 0.49843 0.49883 0.51662 0.52553 Eigenvalues --- 0.53563 0.53848 0.56113 0.57384 0.61967 Eigenvalues --- 0.65503 0.66888 1.28895 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-2.72818777D-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: 0.38581 0.61419 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003283 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 -0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 -0.00000 0.00000 2.55474 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 0.00000 2.55154 R8 2.73099 -0.00000 -0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 -0.00000 0.00000 -0.00000 0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 -0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 -0.00000 -0.00000 0.00000 -0.00000 2.49499 R13 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0.00000 3.13968 D98 -0.00090 0.00000 0.00000 -0.00000 0.00000 -0.00090 D99 -0.00204 0.00000 -0.00000 -0.00000 -0.00000 -0.00204 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13968 -0.00000 0.00000 0.00000 0.00000 -3.13968 D102 0.00713 0.00000 0.00001 0.00000 0.00001 0.00713 D103 0.00221 -0.00000 0.00000 0.00000 0.00000 0.00222 D104 -3.13416 0.00000 0.00001 -0.00000 0.00001 -3.13416 D105 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D106 0.00051 0.00000 -0.00000 -0.00000 -0.00000 0.00050 D107 -0.00138 -0.00000 -0.00000 -0.00000 -0.00000 -0.00138 D108 -3.14139 0.00000 -0.00000 0.00000 -0.00000 -3.14139 D109 -0.00166 0.00000 -0.00000 -0.00000 -0.00000 -0.00167 D110 -3.14043 0.00000 0.00000 -0.00000 0.00000 -3.14043 D111 3.13479 0.00000 -0.00000 0.00000 -0.00000 3.13478 D112 -0.00398 -0.00000 -0.00000 0.00000 -0.00000 -0.00398 D113 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D114 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D115 3.13999 0.00000 0.00000 -0.00000 -0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13903 -0.00000 -0.00000 0.00000 -0.00000 3.13903 D120 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D122 3.14076 -0.00000 -0.00000 0.00000 0.00000 3.14076 D123 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 -0.00000 0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.013004D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747127 -1.563786 2.599345 2 9 0 -3.557637 -0.956615 1.729433 3 9 0 -6.923136 -0.957269 -1.513389 4 8 0 -0.782905 0.324083 -1.209769 5 7 0 -2.191437 1.985873 0.816340 6 7 0 1.565465 -1.040964 0.233166 7 7 0 -1.983725 2.729467 -0.291367 8 7 0 -3.807490 3.454275 0.812066 9 7 0 8.668231 0.759173 -1.745496 10 6 0 -1.504157 -0.181157 -0.113054 11 6 0 -0.862873 -1.542500 0.272651 12 6 0 -1.381593 0.814052 1.060317 13 6 0 -2.968663 -0.393864 -0.487144 14 6 0 -0.774672 -2.470216 -0.935772 15 6 0 0.493707 -1.360431 0.886705 16 6 0 -3.929639 -0.773778 0.442634 17 6 0 -3.407239 -0.212310 -1.795935 18 6 0 2.658685 -0.932247 1.061396 19 6 0 -5.260513 -0.969848 0.133258 20 6 0 -4.733918 -0.398501 -2.159666 21 6 0 -3.287252 2.421194 1.450467 22 6 0 2.399400 -1.179324 2.382287 23 6 0 -5.637030 -0.774491 -1.183365 24 6 0 3.956219 -0.572928 0.480104 25 6 0 -2.977913 3.597057 -0.246079 26 6 0 5.120884 -0.526496 1.254036 27 6 0 4.038278 -0.268068 -0.882543 28 6 0 6.333157 -0.183564 0.688092 29 6 0 5.245833 0.075477 -1.460238 30 6 0 6.401975 0.119887 -0.675896 31 6 0 7.652161 0.472732 -1.265713 32 1 0 -1.515929 -1.984391 1.025791 33 1 0 -0.339399 1.116151 1.146248 34 1 0 -1.705975 0.376727 1.999343 35 1 0 -0.102078 -2.047192 -1.677551 36 1 0 -1.756509 -2.606815 -1.385844 37 1 0 -0.393724 -3.443809 -0.632933 38 1 0 -1.027710 1.259995 -1.300220 39 1 0 -2.679615 0.076292 -2.539474 40 1 0 -5.971671 -1.260259 0.890829 41 1 0 -5.066808 -0.256787 -3.176830 42 1 0 -3.654524 1.967368 2.355633 43 1 0 3.074137 -1.158229 3.220542 44 1 0 -3.100049 4.356493 -1.000012 45 1 0 5.085378 -0.764334 2.307553 46 1 0 3.139039 -0.303984 -1.478840 47 1 0 7.227469 -0.151343 1.293099 48 1 0 5.300239 0.310018 -2.513422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433553 0.000000 3 F 8.724413 4.673594 0.000000 4 O 4.518230 4.240075 6.279847 0.000000 5 N 4.941088 3.370235 6.039759 2.975000 0.000000 6 N 2.557699 5.337800 8.666822 3.075753 4.859645 7 N 5.851991 4.488657 6.283562 2.841004 1.350219 8 N 7.008555 4.512200 5.880196 4.799379 2.183541 9 N 9.328327 12.825401 15.687281 9.476301 11.224981 10 C 3.786430 2.865812 5.650541 1.406505 2.456043 11 C 2.829497 3.118851 6.345016 2.384973 3.809212 12 C 3.543186 2.884119 6.361622 2.398289 1.445177 13 C 4.970133 2.361524 4.124132 2.411467 2.822463 14 C 3.954053 4.139952 6.358165 2.807712 4.993380 15 C 1.743189 4.157721 7.805931 2.977000 4.291002 16 C 5.210341 1.351913 3.580603 3.719902 3.282785 17 C 6.197075 3.606222 3.605042 2.741977 3.624109 18 C 2.533413 6.252162 9.921766 4.310580 5.665613 19 C 6.521203 2.334039 2.340068 4.850459 4.315335 20 C 7.351729 4.101246 2.350015 4.127340 4.583237 21 C 5.785862 3.400078 5.780840 4.212658 1.338818 22 C 1.710243 5.996841 10.106200 5.028933 5.791930 23 C 7.462529 3.583495 1.340296 4.976956 4.846704 24 C 3.971303 7.626668 11.067163 5.110734 6.667398 25 C 6.971848 4.997466 6.157332 4.056984 2.084033 26 C 4.692076 8.702169 12.365381 6.453569 7.744264 27 C 4.963276 8.061913 11.001162 4.868422 6.839284 28 C 6.063137 9.975460 13.460105 7.382271 8.797250 29 C 6.277400 9.420207 12.212829 6.039058 8.009083 30 C 6.748278 10.302346 13.394784 7.207580 8.919383 31 C 8.171020 11.690745 14.647373 8.436561 10.174525 32 H 2.788262 2.391653 6.061378 3.296074 4.032763 33 H 3.236371 3.872147 7.397184 2.524853 2.072510 34 H 3.184855 2.297674 6.429432 3.339645 2.055364 35 H 4.387102 4.973710 6.909538 2.511034 5.181750 36 H 4.820563 3.958810 5.425063 3.093392 5.111904 37 H 3.909430 4.666611 7.042110 3.831607 5.900306 38 H 5.131315 4.526885 6.302202 0.971618 2.522099 39 H 6.390608 4.478994 4.486488 2.329597 3.891825 40 H 6.939266 2.573523 2.603334 5.817727 4.983282 41 H 8.299053 5.180616 2.589144 4.749585 5.407651 42 H 5.648272 2.991854 5.848645 4.864018 2.123768 43 H 2.442404 6.800329 11.063271 6.058191 6.587248 44 H 7.925013 5.990691 6.566248 4.655478 3.121625 45 H 4.420937 8.664462 12.603223 6.927695 7.920820 46 H 4.892845 7.454154 10.083420 3.981019 6.239012 47 H 6.759889 10.823925 14.448720 8.405740 9.670097 48 H 7.098053 9.902937 12.329517 6.221283 8.367857 6 7 8 9 10 6 N 0.000000 7 N 5.204617 0.000000 8 N 7.029293 2.251451 0.000000 9 N 7.589788 10.929808 13.017232 0.000000 10 C 3.206512 2.955252 4.401995 10.345365 0.000000 11 C 2.479903 4.452430 5.824904 10.010622 1.553470 12 C 3.579164 2.420420 3.594076 10.434298 1.543458 13 C 4.636367 3.280797 4.147258 11.761388 1.526422 14 C 2.980841 5.377153 6.881317 10.012643 2.539450 15 C 1.295314 4.924712 6.456567 8.845567 2.526196 16 C 5.505582 4.074073 4.245920 12.878051 2.557919 17 C 5.434308 3.597801 4.517269 12.114591 2.540626 18 C 1.375832 6.065483 7.817619 6.845012 4.390072 19 C 6.827080 4.960099 4.705839 14.160832 3.846155 20 C 6.769093 4.564898 4.953115 13.458430 3.829779 21 C 6.084179 2.197318 1.321159 12.486396 3.520832 22 C 2.309396 6.452818 7.903247 7.752071 4.739285 23 C 7.345305 5.140041 5.021098 14.398216 4.310249 24 C 2.448620 6.839877 8.752357 5.378741 5.506454 25 C 6.510238 1.320293 1.352130 12.080336 4.057654 26 C 3.734684 7.966495 9.785589 4.820146 6.773432 27 C 2.820812 6.752720 8.847803 4.820413 5.596272 28 C 4.865488 8.866544 10.774134 3.501954 7.878155 29 C 4.202281 7.789507 9.926848 3.501660 6.887898 30 C 5.056263 8.790775 10.842756 2.586243 7.931856 31 C 6.448704 9.944470 12.022078 1.159586 9.251722 32 H 3.318629 4.916726 5.905592 10.905242 2.132782 33 H 3.019168 2.715388 4.195969 9.467155 2.150700 34 H 3.978888 3.295434 3.911176 11.036043 2.194125 35 H 2.728375 5.317760 7.084802 9.208617 2.809905 36 H 4.013551 5.452102 6.765660 10.960585 2.750908 37 H 3.219038 6.383894 7.831053 10.050964 3.485432 38 H 3.790811 2.022645 4.123565 9.719073 1.926988 39 H 5.191965 3.546489 4.890367 11.396067 2.708411 40 H 7.568952 5.763613 5.188133 15.011831 4.704352 41 H 7.498670 5.171945 5.591883 13.846740 4.699460 42 H 6.387740 3.221642 2.148695 13.043362 3.915948 43 H 3.348770 7.282146 8.627442 7.722167 5.747027 44 H 7.240186 2.096561 2.144317 12.328377 4.891199 45 H 4.095045 8.302605 9.955714 5.620064 7.044246 46 H 2.439311 6.070801 8.223566 5.636787 4.841460 47 H 5.828651 9.780372 11.619045 3.483949 8.844176 48 H 4.828813 7.990456 10.192937 3.483507 7.232070 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053867 0.000000 15 C 1.500173 2.876676 3.848339 2.482303 0.000000 16 C 3.166210 3.065171 1.390071 3.838193 4.484122 17 C 3.538680 3.648951 1.392209 3.573294 4.871563 18 C 3.660040 4.401524 5.861303 4.259339 2.213818 19 C 4.436959 4.368954 2.443201 4.849402 5.816467 20 C 4.712737 4.803817 2.431764 4.633093 6.126479 21 C 4.793301 2.523224 3.432257 5.994422 5.377189 22 C 3.901907 4.474043 6.137318 4.769764 2.429245 23 C 5.049990 5.066194 2.783843 5.155513 6.497265 24 C 4.920035 5.545503 6.994399 5.290154 3.574140 25 C 5.581893 3.464106 3.998206 6.491668 6.157275 26 C 6.148230 6.642049 8.275873 6.582620 4.716053 27 C 5.194221 5.858387 7.019216 5.293087 4.109438 28 C 7.334994 7.787885 9.378126 7.641135 5.960171 29 C 6.552636 7.128918 8.285236 6.557598 5.491145 30 C 7.512741 8.005013 9.386608 7.634161 6.288139 31 C 8.884454 9.334647 10.684524 8.932039 7.696549 32 H 1.090399 2.801878 2.632334 2.152491 2.108864 33 H 2.847037 1.088493 3.444000 4.169688 2.625812 34 H 2.715827 1.085470 2.893234 4.193722 3.015672 35 H 2.153325 4.161706 3.516799 1.086999 2.720664 36 H 2.163783 4.222156 2.678457 1.088682 3.432408 37 H 2.157582 4.687468 3.994212 1.088447 2.727141 38 H 3.217930 2.428216 2.676498 3.756504 3.736842 39 H 3.718748 3.897133 2.125242 3.561653 4.885985 40 H 5.153798 5.039872 3.415774 5.639971 6.466155 41 H 5.587938 5.716723 3.414003 5.323912 6.974932 42 H 4.944826 2.859055 3.758617 6.230493 5.517229 43 H 4.933332 5.330103 7.130681 5.814601 3.485154 44 H 6.436050 4.443752 4.779768 7.212174 7.011277 45 H 6.334670 6.772637 8.533179 6.911539 4.843303 46 H 4.540588 5.304097 6.188341 4.506064 3.702657 47 H 8.272258 8.666148 10.353221 8.624343 6.853510 48 H 7.012701 7.594245 8.542599 6.864636 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619214 6.743745 0.000000 19 C 1.380356 2.780337 7.973491 0.000000 20 C 2.749484 1.388180 8.081504 2.420999 0.000000 21 C 3.411193 4.181970 6.837479 4.138595 4.803810 22 C 6.632002 7.218706 1.368586 7.986005 8.492540 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888505 7.715628 1.466494 9.231793 9.083903 25 C 4.525959 4.134931 7.348151 5.119647 4.765486 26 C 9.090187 9.062557 2.502832 10.451130 10.430095 27 C 8.093179 7.501542 2.474532 9.380398 8.865635 28 C 10.282684 10.052191 3.768504 11.633540 11.429613 29 C 9.409115 8.664363 3.750664 10.677792 10.015452 30 C 10.430340 9.878538 4.258801 11.741204 11.246262 31 C 11.773289 11.093275 5.685438 13.068103 12.448821 32 H 2.762544 3.831379 4.305309 3.980932 4.797669 33 H 4.117855 4.453414 3.632031 5.440120 5.703949 34 H 2.948167 4.200643 4.652249 4.234416 5.202573 35 H 4.557082 3.782182 4.045583 5.572177 4.940097 36 H 3.380215 2.937132 5.318562 4.155163 3.786874 37 H 4.559453 4.569074 4.300685 5.513000 5.517436 38 H 3.949046 2.841756 4.896189 4.994365 4.150329 39 H 3.343374 1.079620 6.517734 3.859914 2.142392 40 H 2.146494 3.859172 8.638272 1.078888 3.402966 41 H 3.828962 2.159402 8.837536 3.391557 1.079593 42 H 3.353972 4.695494 7.066784 4.018132 5.210599 43 H 7.544366 8.250336 2.210335 8.890062 9.512599 44 H 5.393433 4.647776 8.085987 5.858482 5.159873 45 H 9.205897 9.448169 2.733119 10.573895 10.793908 46 H 7.340231 6.554595 2.660498 8.578736 7.902905 47 H 11.206774 11.074424 4.640827 12.568408 12.452206 48 H 9.752105 8.752588 4.615231 10.962320 10.065359 21 22 23 24 25 21 C 0.000000 22 C 6.794853 0.000000 23 C 4.761400 8.801248 0.000000 24 C 7.897737 2.531738 9.738489 0.000000 25 C 2.087250 7.657520 5.201907 8.123934 0.000000 26 C 8.912027 3.017551 11.033365 1.399133 9.211110 27 C 8.144843 3.765027 9.693221 1.398743 8.035622 28 C 9.995911 4.397303 12.130000 2.417581 10.092660 29 C 9.316015 4.943855 10.919515 2.418359 9.028051 30 C 10.183248 5.202022 12.082842 2.792499 10.012879 31 C 11.438745 6.605202 13.347844 4.219155 11.126524 32 H 4.767297 4.221140 4.829875 5.677535 5.908267 33 H 3.238135 3.781272 6.088227 4.663590 3.880106 34 H 2.642262 4.407045 5.187304 5.938886 4.126775 35 H 6.316353 4.846944 5.700849 4.826873 6.494389 36 H 5.972329 5.788620 4.296144 6.344581 6.424868 37 H 6.863769 4.692652 5.909356 5.329428 7.510092 38 H 3.744354 5.590726 5.039704 5.600778 3.221236 39 H 4.667699 7.183084 3.362910 7.319401 4.212413 40 H 4.590469 8.503284 2.156440 9.960127 5.817961 41 H 5.634739 9.354096 2.137071 9.741054 5.273035 42 H 1.077113 6.822930 4.896184 8.239789 3.143660 43 H 7.510839 1.076284 9.768627 2.937797 8.441417 44 H 3.128142 8.504655 5.726856 8.733891 1.077067 45 H 8.999062 2.718874 11.276375 2.156665 9.516272 46 H 7.569984 4.027603 8.793638 2.139527 7.359003 47 H 10.825990 5.055029 13.115506 3.397024 10.980410 48 H 9.690949 5.882259 11.071092 3.398115 9.190935 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798886 6.118556 8.060098 7.492985 8.367612 33 H 5.703035 5.019573 6.813382 6.250727 7.053997 34 H 6.926565 6.458906 8.164615 7.770913 8.541763 35 H 6.179487 4.576010 7.105042 5.757873 6.928365 36 H 7.654752 6.269179 8.695749 7.498868 8.631325 37 H 6.517843 5.458047 7.591128 6.698836 7.673545 38 H 6.893547 5.307888 7.760130 6.386395 7.542536 39 H 8.694933 6.927777 9.576782 7.998592 9.270927 40 H 11.122730 10.214127 12.353508 11.538809 12.548567 41 H 11.112803 9.389700 12.037532 10.459811 11.744340 42 H 9.189160 8.640727 10.351858 9.866939 10.664733 43 H 2.907819 4.307815 4.240812 5.305469 5.281128 44 H 9.823852 8.506238 10.604111 9.391094 10.408762 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141610 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372370 3.318448 0.000000 34 H 9.911837 2.561015 1.772582 0.000000 35 H 8.163813 3.051389 4.246987 4.686941 0.000000 36 H 9.900561 2.502253 4.720187 4.512601 1.770709 37 H 8.970839 2.478026 4.895066 4.821553 1.768282 38 H 8.715569 4.021781 2.545519 3.482430 3.454948 39 H 10.417544 4.279216 4.488035 4.651784 3.449028 40 H 13.901897 4.516217 6.118419 4.701563 6.455073 41 H 12.882420 5.766747 6.551515 6.203975 5.486523 42 H 11.966170 4.685986 3.630046 2.540457 6.708438 43 H 6.613988 5.154433 4.596492 5.166903 5.905075 44 H 11.435218 6.842523 4.767329 5.174756 7.103103 45 H 4.570224 6.834377 5.857735 6.893438 6.666069 46 H 4.584428 5.546682 4.583383 6.002940 3.685526 47 H 2.667837 8.937479 7.673696 8.976862 8.132727 48 H 2.667356 8.015641 6.771157 8.334059 5.953163 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935823 4.793014 0.000000 39 H 3.063014 4.609914 2.380272 0.000000 40 H 4.976349 6.180877 5.966165 4.938723 0.000000 41 H 4.437155 6.202115 4.704956 2.493162 4.286208 42 H 6.206791 6.988932 4.556949 5.337479 4.234666 43 H 6.830251 5.665616 6.565840 8.234530 9.341553 44 H 7.102227 8.264602 3.738049 4.568022 6.585544 45 H 7.990452 6.771011 7.381313 9.192140 11.158467 46 H 5.410921 4.801507 4.454182 5.926744 9.462285 47 H 9.691126 8.522470 8.767278 10.625005 13.251748 48 H 7.718617 7.074508 6.512854 7.983319 11.879001 41 42 43 44 45 41 H 0.000000 42 H 6.127769 0.000000 43 H 10.392976 7.469425 0.000000 44 H 5.467086 4.156406 9.292245 0.000000 45 H 11.550019 9.156986 2.243612 10.206080 0.000000 46 H 8.379817 8.124945 4.776834 7.802278 4.282164 47 H 13.082073 11.137131 4.688179 11.499416 2.448148 48 H 10.403704 10.326776 6.323736 9.446122 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901100 0.0620183 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3312723396 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2914568643 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2612. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3633 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2612. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2200 2053. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000563 -0.000003278 -0.000001943 2 9 0.000000409 -0.000003329 -0.000000820 3 9 0.000000145 0.000000051 -0.000000525 4 8 -0.000000195 0.000001330 0.000000638 5 7 -0.000000627 -0.000001785 0.000003184 6 7 0.000000248 0.000000107 -0.000001254 7 7 -0.000000684 -0.000000012 0.000003651 8 7 -0.000000772 -0.000002384 0.000005140 9 7 -0.000000487 0.000004741 0.000000424 10 6 0.000000069 -0.000000277 -0.000000041 11 6 0.000000467 -0.000000672 -0.000001822 12 6 -0.000000070 -0.000001957 0.000001313 13 6 0.000000096 -0.000000175 -0.000000081 14 6 0.000000594 0.000001042 -0.000003091 15 6 0.000000567 -0.000000978 -0.000001847 16 6 0.000000167 -0.000001736 -0.000000480 17 6 -0.000000194 0.000001433 0.000000034 18 6 0.000000296 -0.000000658 -0.000001559 19 6 0.000000236 -0.000001676 -0.000000731 20 6 -0.000000122 0.000001524 0.000000040 21 6 -0.000000845 -0.000002620 0.000003625 22 6 0.000000546 -0.000002468 -0.000001643 23 6 0.000000087 -0.000000031 -0.000000404 24 6 0.000000200 0.000000478 -0.000000965 25 6 -0.000001187 -0.000000507 0.000005275 26 6 0.000000102 -0.000000224 -0.000001012 27 6 -0.000000051 0.000002273 -0.000000516 28 6 0.000000052 0.000000844 -0.000000452 29 6 -0.000000362 0.000003383 -0.000000324 30 6 -0.000000254 0.000002683 -0.000000288 31 6 0.000000122 0.000003962 -0.000000105 32 1 0.000000608 -0.000001802 -0.000002372 33 1 -0.000000213 -0.000001608 0.000001649 34 1 0.000000017 -0.000003150 0.000000811 35 1 0.000000395 0.000002192 -0.000002575 36 1 0.000000583 0.000001340 -0.000003186 37 1 0.000000885 0.000000736 -0.000004421 38 1 -0.000000529 0.000001456 0.000001918 39 1 -0.000000257 0.000002628 0.000000474 40 1 0.000000420 -0.000002889 -0.000001017 41 1 -0.000000228 0.000002791 0.000000250 42 1 -0.000000329 -0.000004174 0.000003014 43 1 0.000000605 -0.000003427 -0.000001644 44 1 -0.000001326 0.000000420 0.000006214 45 1 0.000000407 -0.000001599 -0.000001350 46 1 -0.000000034 0.000002828 -0.000000545 47 1 0.000000186 0.000000357 -0.000000687 48 1 -0.000000306 0.000004818 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006214 RMS 0.000001818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000346 RMS 0.000000063 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= 4.59D-11 DEPred=-2.01D-11 R=-2.28D+00 Trust test=-2.28D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00076 0.00214 0.00317 0.00393 0.00643 Eigenvalues --- 0.00794 0.00990 0.01276 0.01443 0.01608 Eigenvalues --- 0.01742 0.01873 0.01956 0.02121 0.02123 Eigenvalues --- 0.02180 0.02184 0.02197 0.02227 0.02235 Eigenvalues --- 0.02244 0.02244 0.02256 0.02278 0.02286 Eigenvalues --- 0.02302 0.02316 0.02321 0.02333 0.02478 Eigenvalues --- 0.02535 0.02552 0.03161 0.03505 0.03988 Eigenvalues --- 0.04939 0.05193 0.05219 0.05415 0.05586 Eigenvalues --- 0.05673 0.05747 0.06023 0.06567 0.06740 Eigenvalues --- 0.07734 0.08316 0.08596 0.09401 0.12634 Eigenvalues --- 0.14680 0.15506 0.15590 0.15988 0.15996 Eigenvalues --- 0.16001 0.16003 0.16006 0.16012 0.16018 Eigenvalues --- 0.16029 0.16052 0.16087 0.16515 0.17243 Eigenvalues --- 0.18213 0.19895 0.20844 0.21911 0.22243 Eigenvalues --- 0.22526 0.22896 0.23170 0.23954 0.24093 Eigenvalues --- 0.24352 0.24418 0.24718 0.24974 0.25099 Eigenvalues --- 0.25231 0.25871 0.26593 0.27277 0.28094 Eigenvalues --- 0.28663 0.29520 0.30062 0.30492 0.32179 Eigenvalues --- 0.32687 0.33280 0.33980 0.34755 0.34960 Eigenvalues --- 0.34995 0.35060 0.35322 0.35521 0.35902 Eigenvalues --- 0.35935 0.35958 0.36003 0.36029 0.36078 Eigenvalues --- 0.36154 0.36315 0.36457 0.36514 0.36913 Eigenvalues --- 0.37614 0.41758 0.42129 0.42462 0.43029 Eigenvalues --- 0.43573 0.44965 0.45543 0.46400 0.46933 Eigenvalues --- 0.47115 0.47484 0.48009 0.48220 0.48371 Eigenvalues --- 0.48571 0.49854 0.50006 0.51622 0.52761 Eigenvalues --- 0.53530 0.53896 0.56131 0.57406 0.62179 Eigenvalues --- 0.65478 0.67035 1.28828 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-6.66768893D-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: 0.33364 0.66636 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002319 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 0.00000 -0.00000 0.00000 -0.00000 3.23189 R3 2.55474 0.00000 -0.00000 0.00000 0.00000 2.55474 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 -0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 -0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 0.00000 -0.00000 0.00000 0.00000 2.53000 R10 2.44779 -0.00000 -0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 -0.00000 -0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 -0.00000 -0.00000 0.00000 0.00000 2.55516 R15 2.19130 -0.00000 -0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 -0.00000 -0.00000 0.00000 0.00000 2.93563 R17 2.91671 0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 -0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 -0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 -0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 0.00000 -0.00000 0.00000 0.00000 2.63089 R26 2.05413 -0.00000 -0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 0.00000 -0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 -0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 0.00000 0.00000 -0.00000 0.00000 2.58625 R33 2.77127 -0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 -0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 -0.00000 -0.00000 0.00000 0.00000 2.61175 R37 2.04014 -0.00000 -0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 -0.00000 0.00000 -0.00000 2.03388 R40 2.64398 -0.00000 0.00000 -0.00000 0.00000 2.64398 R41 2.64324 -0.00000 -0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 -0.00000 -0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 0.00000 -0.00000 0.00000 -0.00000 2.60994 R44 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 -0.00000 -0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 0.00000 -0.00000 0.00000 0.00000 2.64378 R48 2.04131 0.00000 -0.00000 0.00000 0.00000 2.04131 R49 2.64145 0.00000 -0.00000 0.00000 0.00000 2.64145 R50 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R51 2.69599 0.00000 -0.00000 0.00000 0.00000 2.69599 A1 1.56033 -0.00000 -0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 -0.00000 -0.00000 0.00000 0.00000 1.86440 A3 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A4 1.91285 -0.00000 0.00000 -0.00000 -0.00000 1.91285 A5 2.26836 -0.00000 0.00000 -0.00000 0.00000 2.26836 A6 1.95327 0.00000 0.00000 0.00000 0.00000 1.95327 A7 1.79047 -0.00000 -0.00000 -0.00000 -0.00000 1.79047 A8 1.79172 0.00000 -0.00000 0.00000 0.00000 1.79172 A9 1.87204 0.00000 -0.00000 -0.00000 -0.00000 1.87203 A10 1.89699 0.00000 0.00000 -0.00000 0.00000 1.89699 A11 1.92939 -0.00000 0.00000 0.00000 0.00000 1.92939 A12 1.92145 -0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91219 0.00000 0.00000 -0.00000 0.00000 1.91219 A14 1.93088 0.00000 -0.00000 -0.00000 -0.00000 1.93088 A15 1.93906 0.00000 0.00000 -0.00000 -0.00000 1.93906 A16 1.94826 -0.00000 0.00000 -0.00000 -0.00000 1.94826 A17 1.85396 -0.00000 -0.00000 0.00000 0.00000 1.85396 A18 1.92373 0.00000 0.00000 0.00000 0.00000 1.92373 A19 1.91261 -0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.88394 0.00000 -0.00000 0.00000 0.00000 1.88394 A21 1.92835 0.00000 0.00000 -0.00000 -0.00000 1.92835 A22 1.90162 -0.00000 -0.00000 -0.00000 -0.00000 1.90162 A23 1.88101 -0.00000 -0.00000 0.00000 -0.00000 1.88101 A24 1.89125 -0.00000 0.00000 0.00000 0.00000 1.89126 A25 1.95427 -0.00000 -0.00000 0.00000 -0.00000 1.95427 A26 1.90673 0.00000 -0.00000 0.00000 -0.00000 1.90673 A27 2.13819 0.00000 -0.00000 -0.00000 -0.00000 2.13819 A28 2.11118 -0.00000 0.00000 0.00000 0.00000 2.11118 A29 2.03382 -0.00000 0.00000 -0.00000 -0.00000 2.03382 A30 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A31 1.93000 -0.00000 -0.00000 -0.00000 -0.00000 1.93000 A32 1.92164 0.00000 0.00000 -0.00000 0.00000 1.92164 A33 1.90154 -0.00000 -0.00000 0.00000 0.00000 1.90154 A34 1.89801 0.00000 -0.00000 -0.00000 -0.00000 1.89801 A35 1.89487 -0.00000 0.00000 -0.00000 -0.00000 1.89487 A36 1.98688 0.00000 0.00000 -0.00000 -0.00000 1.98688 A37 2.11701 -0.00000 -0.00000 0.00000 -0.00000 2.11701 A38 2.17928 -0.00000 0.00000 -0.00000 0.00000 2.17928 A39 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A40 2.04815 0.00000 -0.00000 -0.00000 -0.00000 2.04815 A41 2.15969 -0.00000 -0.00000 0.00000 0.00000 2.15969 A42 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A43 2.06007 -0.00000 0.00000 -0.00000 0.00000 2.06007 A44 2.09382 0.00000 -0.00000 0.00000 0.00000 2.09382 A45 2.00006 -0.00000 -0.00000 0.00000 -0.00000 2.00006 A46 2.07577 0.00000 0.00000 0.00000 0.00000 2.07577 A47 2.20735 -0.00000 -0.00000 -0.00000 -0.00000 2.20735 A48 2.04396 0.00000 0.00000 -0.00000 -0.00000 2.04396 A49 2.11342 -0.00000 -0.00000 -0.00000 -0.00000 2.11342 A50 2.12580 0.00000 0.00000 0.00000 0.00000 2.12580 A51 2.06677 0.00000 -0.00000 0.00000 0.00000 2.06677 A52 2.12228 -0.00000 0.00000 -0.00000 -0.00000 2.12228 A53 2.09413 0.00000 0.00000 -0.00000 -0.00000 2.09413 A54 1.92590 0.00000 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2.10908 A73 2.07370 -0.00000 0.00000 0.00000 0.00000 2.07370 A74 2.10040 -0.00000 -0.00000 -0.00000 -0.00000 2.10040 A75 2.09040 -0.00000 0.00000 -0.00000 0.00000 2.09040 A76 2.09970 0.00000 -0.00000 0.00000 -0.00000 2.09970 A77 2.09308 -0.00000 -0.00000 0.00000 -0.00000 2.09308 A78 2.08984 -0.00000 0.00000 -0.00000 0.00000 2.08984 A79 2.10072 0.00000 -0.00000 0.00000 -0.00000 2.10072 A80 2.09262 -0.00000 0.00000 -0.00000 0.00000 2.09262 A81 2.09381 -0.00000 -0.00000 -0.00000 -0.00000 2.09381 A82 2.09419 0.00000 0.00000 -0.00000 0.00000 2.09419 A83 2.09518 0.00000 0.00000 0.00000 0.00000 2.09518 A84 3.14188 -0.00000 -0.00000 0.00000 -0.00000 3.14188 A85 3.14202 0.00000 -0.00000 0.00000 0.00000 3.14202 D1 0.00568 0.00000 0.00000 0.00000 0.00000 0.00568 D2 -3.13061 0.00000 0.00000 -0.00000 0.00000 -3.13061 D3 -0.00497 -0.00000 -0.00000 -0.00000 -0.00000 -0.00497 D4 3.13808 -0.00000 0.00000 -0.00000 0.00000 3.13808 D5 -2.89022 0.00000 -0.00000 0.00000 0.00000 -2.89022 D6 -0.81325 -0.00000 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0.00000 -0.00000 0.00000 D114 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D115 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00103 0.00000 -0.00000 0.00000 -0.00000 -0.00103 D117 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D118 -3.13993 0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13903 0.00000 0.00000 -0.00000 0.00000 3.13903 D120 -0.00116 0.00000 0.00000 -0.00000 0.00000 -0.00116 D121 0.00057 0.00000 -0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 0.00000 -0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 0.00000 -0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.526832D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563769 2.599343 2 9 0 -3.557638 -0.956633 1.729428 3 9 0 -6.923133 -0.957273 -1.513400 4 8 0 -0.782906 0.324098 -1.209761 5 7 0 -2.191449 1.985872 0.816353 6 7 0 1.565468 -1.040961 0.233162 7 7 0 -1.983733 2.729475 -0.291348 8 7 0 -3.807510 3.454266 0.812079 9 7 0 8.668245 0.759139 -1.745503 10 6 0 -1.504159 -0.181150 -0.113051 11 6 0 -0.862870 -1.542494 0.272648 12 6 0 -1.381602 0.814052 1.060327 13 6 0 -2.968663 -0.393861 -0.487144 14 6 0 -0.774667 -2.470203 -0.935779 15 6 0 0.493709 -1.360423 0.886702 16 6 0 -3.929639 -0.773787 0.442629 17 6 0 -3.407239 -0.212297 -1.795935 18 6 0 2.658688 -0.932240 1.061392 19 6 0 -5.260512 -0.969860 0.133249 20 6 0 -4.733916 -0.398491 -2.159668 21 6 0 -3.287270 2.421183 1.450477 22 6 0 2.399401 -1.179309 2.382285 23 6 0 -5.637028 -0.774493 -1.183372 24 6 0 3.956223 -0.572928 0.480100 25 6 0 -2.977927 3.597059 -0.246060 26 6 0 5.120882 -0.526463 1.254040 27 6 0 4.038291 -0.268108 -0.882556 28 6 0 6.333157 -0.183540 0.688096 29 6 0 5.245849 0.075428 -1.460251 30 6 0 6.401984 0.119870 -0.675901 31 6 0 7.652172 0.472706 -1.265719 32 1 0 -1.515925 -1.984390 1.025786 33 1 0 -0.339409 1.116155 1.146262 34 1 0 -1.705984 0.376721 1.999349 35 1 0 -0.102076 -2.047174 -1.677557 36 1 0 -1.756504 -2.606804 -1.385851 37 1 0 -0.393715 -3.443796 -0.632946 38 1 0 -1.027713 1.260010 -1.300206 39 1 0 -2.679615 0.076315 -2.539470 40 1 0 -5.971670 -1.260281 0.890817 41 1 0 -5.066805 -0.256769 -3.176832 42 1 0 -3.654546 1.967349 2.355637 43 1 0 3.074137 -1.158213 3.220541 44 1 0 -3.100062 4.356499 -0.999988 45 1 0 5.085369 -0.764267 2.307565 46 1 0 3.139058 -0.304048 -1.478858 47 1 0 7.227463 -0.151294 1.293109 48 1 0 5.300262 0.309937 -2.513442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433551 0.000000 3 F 8.724413 4.673594 0.000000 4 O 4.518221 4.240076 6.279848 0.000000 5 N 4.941077 3.370240 6.039758 2.975000 0.000000 6 N 2.557699 5.337803 8.666823 3.075757 4.859657 7 N 5.851978 4.488664 6.283565 2.841004 1.350219 8 N 7.008546 4.512205 5.880190 4.799376 2.183541 9 N 9.328327 12.825413 15.687288 9.476315 11.225014 10 C 3.786424 2.865812 5.650541 1.406505 2.456043 11 C 2.829497 3.118848 6.345016 2.384973 3.809213 12 C 3.543176 2.884122 6.361621 2.398289 1.445177 13 C 4.970130 2.361524 4.124132 2.411467 2.822462 14 C 3.954058 4.139946 6.358162 2.807714 4.993380 15 C 1.743190 4.157722 7.805931 2.976998 4.291004 16 C 5.210340 1.351913 3.580603 3.719902 3.282787 17 C 6.197072 3.606222 3.605042 2.741977 3.624105 18 C 2.533414 6.252166 9.921767 4.310580 5.665620 19 C 6.521202 2.334039 2.340068 4.850459 4.315336 20 C 7.351728 4.101246 2.350015 4.127340 4.583233 21 C 5.785854 3.400082 5.780833 4.212656 1.338818 22 C 1.710243 5.996843 10.106200 5.028927 5.791927 23 C 7.462529 3.583495 1.340296 4.976956 4.846703 24 C 3.971303 7.626674 11.067165 5.110738 6.667413 25 C 6.971836 4.997472 6.157332 4.056982 2.084033 26 C 4.692076 8.702170 12.365380 6.453564 7.744262 27 C 4.963277 8.061927 11.001170 4.868441 6.839326 28 C 6.063136 9.975463 13.460106 7.382270 8.797255 29 C 6.277401 9.420222 12.212838 6.039078 8.009127 30 C 6.748278 10.302356 13.394789 7.207590 8.919410 31 C 8.171021 11.690756 14.647379 8.436573 10.174556 32 H 2.788263 2.391650 6.061380 3.296074 4.032763 33 H 3.236357 3.872148 7.397183 2.524854 2.072510 34 H 3.184848 2.297676 6.429431 3.339645 2.055364 35 H 4.387107 4.973704 6.909533 2.511035 5.181750 36 H 4.820567 3.958801 5.425059 3.093395 5.111903 37 H 3.909440 4.666604 7.042108 3.831608 5.900306 38 H 5.131304 4.526887 6.302203 0.971618 2.522098 39 H 6.390606 4.478995 4.486488 2.329597 3.891819 40 H 6.939266 2.573523 2.603335 5.817727 4.983284 41 H 8.299052 5.180616 2.589144 4.749586 5.407646 42 H 5.648267 2.991855 5.848634 4.864016 2.123768 43 H 2.442403 6.800331 11.063271 6.058185 6.587244 44 H 7.925001 5.990698 6.566250 4.655478 3.121625 45 H 4.420936 8.664457 12.603219 6.927682 7.920799 46 H 4.892847 7.454174 10.083431 3.981053 6.239073 47 H 6.759888 10.823925 14.448718 8.405735 9.670092 48 H 7.098055 9.902956 12.329529 6.221312 8.367916 6 7 8 9 10 6 N 0.000000 7 N 5.204626 0.000000 8 N 7.029304 2.251452 0.000000 9 N 7.589790 10.929841 13.017273 0.000000 10 C 3.206517 2.955253 4.401993 10.345378 0.000000 11 C 2.479903 4.452431 5.824903 10.010624 1.553471 12 C 3.579176 2.420420 3.594076 10.434323 1.543458 13 C 4.636370 3.280800 4.147255 11.761399 1.526422 14 C 2.980837 5.377154 6.881314 10.012637 2.539449 15 C 1.295314 4.924712 6.456569 8.845568 2.526196 16 C 5.505585 4.074078 4.245920 12.878061 2.557919 17 C 5.434311 3.597801 4.517260 12.114600 2.540626 18 C 1.375833 6.065487 7.817628 6.845012 4.390074 19 C 6.827082 4.960104 4.705838 14.160841 3.846155 20 C 6.769095 4.564898 4.953104 13.458438 3.829779 21 C 6.084191 2.197318 1.321159 12.486433 3.520830 22 C 2.309396 6.452811 7.903246 7.752071 4.739283 23 C 7.345306 5.140044 5.021092 14.398223 4.310249 24 C 2.448621 6.839889 8.752374 5.378741 5.506459 25 C 6.510248 1.320293 1.352130 12.080374 4.057653 26 C 3.734685 7.966487 9.785587 4.820146 6.773430 27 C 2.820812 6.752763 8.847850 4.820413 5.596290 28 C 4.865489 8.866545 10.774141 3.501954 7.878157 29 C 4.202282 7.789554 9.926899 3.501660 6.887916 30 C 5.056264 8.790800 10.842787 2.586243 7.931867 31 C 6.448705 9.944500 12.022116 1.159586 9.251734 32 H 3.318629 4.916728 5.905591 10.905242 2.132783 33 H 3.019183 2.715386 4.195969 9.467185 2.150701 34 H 3.978900 3.295434 3.911176 11.036068 2.194125 35 H 2.728372 5.317762 7.084799 9.208612 2.809904 36 H 4.013548 5.452104 6.765655 10.960580 2.750908 37 H 3.219031 6.383896 7.831050 10.050949 3.485432 38 H 3.790815 2.022645 4.123563 9.719093 1.926988 39 H 5.191967 3.546485 4.890356 11.396076 2.708411 40 H 7.568954 5.763619 5.188134 15.011840 4.704352 41 H 7.498671 5.171944 5.591870 13.846746 4.699460 42 H 6.387752 3.221642 2.148695 13.043400 3.915946 43 H 3.348770 7.282138 8.627439 7.722167 5.747024 44 H 7.240194 2.096561 2.144317 12.328416 4.891199 45 H 4.095046 8.302577 9.955691 5.620064 7.044237 46 H 2.439311 6.070868 8.223632 5.636787 4.841487 47 H 5.828652 9.780362 11.619040 3.483949 8.844174 48 H 4.828814 7.990522 10.193007 3.483507 7.232094 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053865 0.000000 15 C 1.500173 2.876678 3.848340 2.482304 0.000000 16 C 3.166209 3.065172 1.390071 3.838188 4.484123 17 C 3.538682 3.648949 1.392209 3.573295 4.871563 18 C 3.660041 4.401531 5.861305 4.259337 2.213818 19 C 4.436958 4.368954 2.443201 4.849397 5.816467 20 C 4.712738 4.803815 2.431764 4.633093 6.126480 21 C 4.793301 2.523224 3.432252 5.994419 5.377192 22 C 3.901907 4.474041 6.137317 4.769766 2.429245 23 C 5.049990 5.066193 2.783843 5.155510 6.497265 24 C 4.920036 5.545516 6.994403 5.290151 3.574140 25 C 5.581893 3.464106 3.998206 6.491667 6.157275 26 C 6.148231 6.642048 8.275872 6.582624 4.716053 27 C 5.194222 5.858422 7.019229 5.293074 4.109439 28 C 7.334995 7.787891 9.378127 7.641136 5.960172 29 C 6.552637 7.128953 8.285250 6.557585 5.491146 30 C 7.512742 8.005034 9.386616 7.634156 6.288140 31 C 8.884456 9.334671 10.684534 8.932032 7.696550 32 H 1.090399 2.801877 2.632335 2.152491 2.108864 33 H 2.847038 1.088493 3.444000 4.169690 2.625814 34 H 2.715828 1.085470 2.893233 4.193723 3.015677 35 H 2.153325 4.161708 3.516795 1.086999 2.720664 36 H 2.163783 4.222155 2.678455 1.088682 3.432408 37 H 2.157582 4.687469 3.994211 1.088447 2.727141 38 H 3.217930 2.428215 2.676499 3.756506 3.736839 39 H 3.718751 3.897131 2.125242 3.561657 4.885986 40 H 5.153796 5.039873 3.415774 5.639965 6.466156 41 H 5.587940 5.716721 3.414003 5.323914 6.974933 42 H 4.944824 2.859055 3.758610 6.230489 5.517232 43 H 4.933332 5.330100 7.130680 5.814603 3.485154 44 H 6.436051 4.443752 4.779769 7.212174 7.011276 45 H 6.334672 6.772621 8.533172 6.911550 4.843303 46 H 4.540589 5.304147 6.188362 4.506041 3.702658 47 H 8.272259 8.666146 10.353219 8.624348 6.853510 48 H 7.012702 7.594291 8.542619 6.864617 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619217 6.743745 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081504 2.420999 0.000000 21 C 3.411191 4.181961 6.837489 4.138592 4.803800 22 C 6.632003 7.218704 1.368586 7.986006 8.492539 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888509 7.715631 1.466494 9.231796 9.083905 25 C 4.525963 4.134926 7.348157 5.119650 4.765481 26 C 9.090187 9.062555 2.502832 10.451130 10.430093 27 C 8.093191 7.501553 2.474533 9.380408 8.865644 28 C 10.282686 10.052191 3.768504 11.633542 11.429613 29 C 9.409128 8.664375 3.750664 10.677803 10.015462 30 C 10.430348 9.878545 4.258801 11.741211 11.246267 31 C 11.773299 11.093283 5.685438 13.068111 12.448828 32 H 2.762544 3.831382 4.305308 3.980933 4.797673 33 H 4.117855 4.453413 3.632040 5.440120 5.703947 34 H 2.948166 4.200641 4.652258 4.234415 5.202571 35 H 4.557077 3.782180 4.045583 5.572171 4.940094 36 H 3.380208 2.937134 5.318561 4.155156 3.786875 37 H 4.559449 4.569076 4.300682 5.512996 5.517437 38 H 3.949048 2.841756 4.896189 4.994367 4.150330 39 H 3.343374 1.079620 6.517735 3.859914 2.142392 40 H 2.146494 3.859172 8.638274 1.078888 3.402966 41 H 3.828962 2.159402 8.837537 3.391557 1.079593 42 H 3.353967 4.695483 7.066796 4.018125 5.210587 43 H 7.544366 8.250334 2.210335 8.890063 9.512598 44 H 5.393438 4.647772 8.085991 5.858487 5.159870 45 H 9.205892 9.448162 2.733119 10.573890 10.793902 46 H 7.340249 6.554613 2.660499 8.578751 7.902920 47 H 11.206773 11.074421 4.640827 12.568407 12.452204 48 H 9.752122 8.752606 4.615231 10.962335 10.065374 21 22 23 24 25 21 C 0.000000 22 C 6.794854 0.000000 23 C 4.761393 8.801248 0.000000 24 C 7.897755 2.531738 9.738492 0.000000 25 C 2.087250 7.657515 5.201907 8.123949 0.000000 26 C 8.912028 3.017549 11.033364 1.399133 9.211104 27 C 8.144887 3.765027 9.693230 1.398743 8.035668 28 C 9.995920 4.397302 12.130001 2.417581 10.092663 29 C 9.316062 4.943855 10.919525 2.418359 9.028102 30 C 10.183279 5.202022 12.082847 2.792499 10.012908 31 C 11.438780 6.605202 13.347851 4.219156 11.126558 32 H 4.767295 4.221140 4.829878 5.677535 5.908267 33 H 3.238137 3.781268 6.088227 4.663607 3.880105 34 H 2.642262 4.407047 5.187302 5.938901 4.126775 35 H 6.316350 4.846947 5.700844 4.826871 6.494388 36 H 5.972324 5.788621 4.296140 6.344579 6.424867 37 H 6.863767 4.692656 5.909354 5.329420 7.510091 38 H 3.744353 5.590718 5.039705 5.600784 3.221235 39 H 4.667689 7.183081 3.362910 7.319403 4.212405 40 H 4.590468 8.503285 2.156440 9.960131 5.817967 41 H 5.634728 9.354095 2.137071 9.741055 5.273028 42 H 1.077113 6.822934 4.896174 8.239809 3.143660 43 H 7.510839 1.076284 9.768627 2.937796 8.441410 44 H 3.128142 8.504648 5.726858 8.733904 1.077067 45 H 8.999043 2.718872 11.276370 2.156666 9.516244 46 H 7.570045 4.027605 8.793651 2.139527 7.359071 47 H 10.825989 5.055028 13.115505 3.397024 10.980400 48 H 9.691012 5.882260 11.071105 3.398115 9.191006 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798887 6.118555 8.060098 7.492984 8.367612 33 H 5.703034 5.019616 6.813388 6.250770 7.054023 34 H 6.926567 6.458938 8.164623 7.770945 8.541784 35 H 6.179492 4.575997 7.105045 5.757861 6.928361 36 H 7.654756 6.269168 8.695751 7.498857 8.631321 37 H 6.517848 5.458020 7.591129 6.698810 7.673532 38 H 6.893540 5.307917 7.760128 6.386425 7.542551 39 H 8.694930 6.927788 9.576782 7.998605 9.270934 40 H 11.122731 10.214136 12.353511 11.538820 12.548574 41 H 11.112801 9.389708 12.037531 10.459820 11.744345 42 H 9.189165 8.640770 10.351870 9.866984 10.664764 43 H 2.907817 4.307816 4.240811 5.305470 5.281128 44 H 9.823843 8.506284 10.604112 9.391147 10.408791 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141610 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372399 3.318446 0.000000 34 H 9.911861 2.561014 1.772582 0.000000 35 H 8.163809 3.051389 4.246991 4.686942 0.000000 36 H 9.900556 2.502253 4.720189 4.512599 1.770709 37 H 8.970825 2.478026 4.895068 4.821554 1.768282 38 H 8.715587 4.021781 2.545518 3.482429 3.454949 39 H 10.417552 4.279221 4.488033 4.651782 3.449030 40 H 13.901905 4.516217 6.118420 4.701563 6.455066 41 H 12.882425 5.766752 6.551514 6.203972 5.486521 42 H 11.966205 4.685984 3.630048 2.540458 6.708434 43 H 6.613988 5.154434 4.596486 5.166904 5.905078 44 H 11.435253 6.842523 4.767328 5.174757 7.103102 45 H 4.570224 6.834379 5.857715 6.893426 6.666080 46 H 4.584428 5.546680 4.583445 6.002983 3.685501 47 H 2.667837 8.937480 7.673692 8.976863 8.132734 48 H 2.667356 8.015639 6.771212 8.334100 5.953145 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935826 4.793015 0.000000 39 H 3.063021 4.609919 2.380270 0.000000 40 H 4.976340 6.180871 5.966168 4.938723 0.000000 41 H 4.437158 6.202118 4.704956 2.493162 4.286208 42 H 6.206784 6.988929 4.556947 5.337468 4.234661 43 H 6.830253 5.665620 6.565831 8.234527 9.341555 44 H 7.102227 8.264602 3.738048 4.568014 6.585552 45 H 7.990462 6.771030 7.381293 9.192132 11.158463 46 H 5.410903 4.801466 4.454232 5.926763 9.462299 47 H 9.691132 8.522478 8.767269 10.625002 13.251748 48 H 7.718600 7.074472 6.512899 7.983338 11.879015 41 42 43 44 45 41 H 0.000000 42 H 6.127756 0.000000 43 H 10.392975 7.469429 0.000000 44 H 5.467080 4.156406 9.292236 0.000000 45 H 11.550013 9.156972 2.243607 10.206049 0.000000 46 H 8.379829 8.125001 4.776836 7.802348 4.282164 47 H 13.082069 11.137133 4.688177 11.499403 2.448148 48 H 10.403717 10.326835 6.323737 9.446198 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901105 0.0620181 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3308144518 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2909989749 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 2907. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3447 796. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2907. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2797 2622. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000689 -0.000003242 -0.000002071 2 9 0.000000382 -0.000003304 -0.000000833 3 9 0.000000089 0.000000042 -0.000000534 4 8 -0.000000231 0.000001407 0.000000645 5 7 -0.000000440 -0.000001667 0.000002810 6 7 0.000000355 0.000000181 -0.000001475 7 7 -0.000000934 -0.000000306 0.000004125 8 7 -0.000001037 -0.000002016 0.000005025 9 7 -0.000000404 0.000004781 0.000000378 10 6 -0.000000024 -0.000000282 0.000000048 11 6 0.000000409 -0.000000583 -0.000001878 12 6 -0.000000219 -0.000001701 0.000001359 13 6 -0.000000002 -0.000000223 -0.000000171 14 6 0.000000588 0.000001003 -0.000003099 15 6 0.000000329 -0.000001108 -0.000001625 16 6 0.000000274 -0.000001708 -0.000000588 17 6 -0.000000086 0.000001411 0.000000233 18 6 0.000000349 -0.000000702 -0.000001213 19 6 0.000000279 -0.000001674 -0.000000665 20 6 -0.000000098 0.000001527 0.000000012 21 6 -0.000000409 -0.000003016 0.000003658 22 6 0.000000512 -0.000002493 -0.000001664 23 6 0.000000086 -0.000000020 -0.000000423 24 6 0.000000185 0.000000480 -0.000000972 25 6 -0.000000989 -0.000000540 0.000005138 26 6 0.000000272 -0.000000227 -0.000001042 27 6 -0.000000039 0.000002315 -0.000000584 28 6 0.000000072 0.000000863 -0.000000684 29 6 -0.000000156 0.000003441 -0.000000239 30 6 -0.000000133 0.000002701 -0.000000220 31 6 -0.000000264 0.000003843 0.000000077 32 1 0.000000638 -0.000001801 -0.000002375 33 1 -0.000000263 -0.000001640 0.000001652 34 1 0.000000053 -0.000003166 0.000000780 35 1 0.000000410 0.000002204 -0.000002594 36 1 0.000000595 0.000001345 -0.000003179 37 1 0.000000899 0.000000717 -0.000004416 38 1 -0.000000480 0.000001420 0.000001883 39 1 -0.000000286 0.000002603 0.000000470 40 1 0.000000399 -0.000002884 -0.000001018 41 1 -0.000000241 0.000002784 0.000000233 42 1 -0.000000412 -0.000004191 0.000003118 43 1 0.000000561 -0.000003424 -0.000001724 44 1 -0.000001367 0.000000467 0.000006196 45 1 0.000000395 -0.000001651 -0.000001347 46 1 -0.000000089 0.000002867 -0.000000557 47 1 0.000000123 0.000000306 -0.000000728 48 1 -0.000000337 0.000004864 0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006196 RMS 0.000001818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000033 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= -3.46D-11 DEPred=-2.53D-11 R= 1.37D+00 Trust test= 1.37D+00 RLast= 6.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00078 0.00261 0.00327 0.00370 0.00649 Eigenvalues --- 0.00790 0.00991 0.01262 0.01439 0.01608 Eigenvalues --- 0.01740 0.01874 0.01957 0.02121 0.02123 Eigenvalues --- 0.02176 0.02181 0.02194 0.02228 0.02233 Eigenvalues --- 0.02243 0.02245 0.02256 0.02280 0.02286 Eigenvalues --- 0.02300 0.02316 0.02320 0.02333 0.02480 Eigenvalues --- 0.02531 0.02550 0.03175 0.03513 0.03935 Eigenvalues --- 0.04932 0.05213 0.05226 0.05342 0.05580 Eigenvalues --- 0.05670 0.05746 0.06029 0.06560 0.06675 Eigenvalues --- 0.07696 0.08274 0.08615 0.09375 0.12618 Eigenvalues --- 0.14481 0.15437 0.15583 0.15984 0.15994 Eigenvalues --- 0.16001 0.16002 0.16005 0.16013 0.16018 Eigenvalues --- 0.16041 0.16055 0.16088 0.16515 0.17246 Eigenvalues --- 0.18040 0.19871 0.20402 0.21797 0.22216 Eigenvalues --- 0.22324 0.22835 0.23152 0.23855 0.24075 Eigenvalues --- 0.24234 0.24445 0.24728 0.24976 0.25084 Eigenvalues --- 0.25225 0.25867 0.26610 0.26992 0.27892 Eigenvalues --- 0.28662 0.29477 0.29839 0.30293 0.31893 Eigenvalues --- 0.32665 0.33213 0.33870 0.34747 0.34961 Eigenvalues --- 0.34995 0.35054 0.35329 0.35494 0.35889 Eigenvalues --- 0.35936 0.35951 0.35998 0.36033 0.36077 Eigenvalues --- 0.36154 0.36307 0.36471 0.36500 0.36861 Eigenvalues --- 0.37656 0.41702 0.42108 0.42472 0.43025 Eigenvalues --- 0.43560 0.44652 0.45381 0.46353 0.46808 Eigenvalues --- 0.47064 0.47475 0.48001 0.48173 0.48378 Eigenvalues --- 0.48569 0.49878 0.49928 0.51567 0.52491 Eigenvalues --- 0.53555 0.53849 0.56160 0.57340 0.61441 Eigenvalues --- 0.65495 0.66732 1.28799 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.85046432D-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: 0.67396 0.32604 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000951 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 -0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 -0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 -0.00000 -0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 -0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 -0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 -0.00000 -0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 -0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 -0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 0.00000 -0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 -0.00000 -0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 -0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 -0.00000 -0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 -0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 -0.00000 -0.00000 0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 -0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 -0.00000 -0.00000 0.00000 -0.00000 2.60849 R30 2.62328 0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 -0.00000 -0.00000 -0.00000 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0.00000 -0.00103 D117 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13903 -0.00000 -0.00000 -0.00000 -0.00000 3.13903 D120 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D122 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 -0.00000 -0.00000 -0.00000 -0.00000 -0.00141 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 0.000010 0.000004 NO Predicted change in Energy=-5.008066D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747127 -1.563779 2.599343 2 9 0 -3.557637 -0.956625 1.729430 3 9 0 -6.923135 -0.957271 -1.513394 4 8 0 -0.782906 0.324091 -1.209766 5 7 0 -2.191443 1.985872 0.816347 6 7 0 1.565467 -1.040963 0.233163 7 7 0 -1.983730 2.729471 -0.291357 8 7 0 -3.807498 3.454272 0.812076 9 7 0 8.668239 0.759156 -1.745498 10 6 0 -1.504159 -0.181154 -0.113053 11 6 0 -0.862871 -1.542497 0.272648 12 6 0 -1.381597 0.814051 1.060322 13 6 0 -2.968663 -0.393862 -0.487144 14 6 0 -0.774670 -2.470209 -0.935778 15 6 0 0.493708 -1.360427 0.886703 16 6 0 -3.929639 -0.773783 0.442632 17 6 0 -3.407240 -0.212303 -1.795935 18 6 0 2.658686 -0.932243 1.061393 19 6 0 -5.260513 -0.969854 0.133254 20 6 0 -4.733918 -0.398496 -2.159667 21 6 0 -3.287259 2.421189 1.450475 22 6 0 2.399400 -1.179317 2.382285 23 6 0 -5.637029 -0.774492 -1.183368 24 6 0 3.956221 -0.572928 0.480102 25 6 0 -2.977920 3.597059 -0.246067 26 6 0 5.120882 -0.526474 1.254040 27 6 0 4.038286 -0.268093 -0.882551 28 6 0 6.333156 -0.183546 0.688096 29 6 0 5.245842 0.075447 -1.460245 30 6 0 6.401979 0.119878 -0.675898 31 6 0 7.652167 0.472719 -1.265716 32 1 0 -1.515927 -1.984391 1.025787 33 1 0 -0.339404 1.116153 1.146254 34 1 0 -1.705979 0.376723 1.999345 35 1 0 -0.102077 -2.047182 -1.677556 36 1 0 -1.756506 -2.606809 -1.385849 37 1 0 -0.393719 -3.443802 -0.632942 38 1 0 -1.027713 1.260003 -1.300213 39 1 0 -2.679616 0.076304 -2.539472 40 1 0 -5.971671 -1.260271 0.890823 41 1 0 -5.066808 -0.256778 -3.176831 42 1 0 -3.654532 1.967359 2.355638 43 1 0 3.074136 -1.158222 3.220541 44 1 0 -3.100056 4.356497 -0.999997 45 1 0 5.085371 -0.764291 2.307561 46 1 0 3.139051 -0.304025 -1.478851 47 1 0 7.227464 -0.151309 1.293107 48 1 0 5.300253 0.309968 -2.513434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433551 0.000000 3 F 8.724412 4.673594 0.000000 4 O 4.518226 4.240075 6.279848 0.000000 5 N 4.941082 3.370237 6.039759 2.975000 0.000000 6 N 2.557699 5.337801 8.666823 3.075755 4.859650 7 N 5.851984 4.488660 6.283563 2.841004 1.350219 8 N 7.008549 4.512203 5.880196 4.799378 2.183541 9 N 9.328327 12.825408 15.687286 9.476309 11.224998 10 C 3.786427 2.865812 5.650541 1.406505 2.456043 11 C 2.829497 3.118850 6.345016 2.384973 3.809213 12 C 3.543180 2.884121 6.361622 2.398289 1.445177 13 C 4.970131 2.361524 4.124132 2.411467 2.822463 14 C 3.954056 4.139949 6.358164 2.807713 4.993380 15 C 1.743189 4.157721 7.805931 2.977000 4.291003 16 C 5.210340 1.351913 3.580603 3.719902 3.282786 17 C 6.197073 3.606222 3.605042 2.741977 3.624108 18 C 2.533414 6.252163 9.921767 4.310580 5.665616 19 C 6.521202 2.334039 2.340068 4.850459 4.315336 20 C 7.351728 4.101246 2.350015 4.127340 4.583235 21 C 5.785857 3.400081 5.780839 4.212658 1.338818 22 C 1.710243 5.996841 10.106200 5.028930 5.791927 23 C 7.462528 3.583495 1.340296 4.976956 4.846704 24 C 3.971303 7.626671 11.067165 5.110736 6.667405 25 C 6.971841 4.997469 6.157333 4.056983 2.084033 26 C 4.692076 8.702168 12.365380 6.453566 7.744259 27 C 4.963276 8.061921 11.001167 4.868434 6.839308 28 C 6.063136 9.975460 13.460106 7.382270 8.797250 29 C 6.277401 9.420215 12.212835 6.039071 8.009108 30 C 6.748278 10.302351 13.394787 7.207586 8.919397 31 C 8.171021 11.690750 14.647377 8.436569 10.174541 32 H 2.788263 2.391652 6.061379 3.296074 4.032763 33 H 3.236363 3.872147 7.397184 2.524854 2.072510 34 H 3.184851 2.297675 6.429431 3.339645 2.055364 35 H 4.387105 4.973707 6.909536 2.511035 5.181750 36 H 4.820565 3.958806 5.425062 3.093393 5.111904 37 H 3.909435 4.666608 7.042109 3.831607 5.900306 38 H 5.131309 4.526886 6.302202 0.971618 2.522099 39 H 6.390607 4.478994 4.486488 2.329597 3.891823 40 H 6.939265 2.573523 2.603335 5.817727 4.983283 41 H 8.299052 5.180616 2.589144 4.749586 5.407649 42 H 5.648268 2.991856 5.848643 4.864018 2.123768 43 H 2.442403 6.800329 11.063270 6.058188 6.587245 44 H 7.925006 5.990694 6.566249 4.655478 3.121625 45 H 4.420936 8.664457 12.603220 6.927686 7.920804 46 H 4.892847 7.454166 10.083428 3.981041 6.239049 47 H 6.759888 10.823924 14.448719 8.405737 9.670091 48 H 7.098054 9.902948 12.329526 6.221301 8.367891 6 7 8 9 10 6 N 0.000000 7 N 5.204621 0.000000 8 N 7.029298 2.251451 0.000000 9 N 7.589789 10.929826 13.017252 0.000000 10 C 3.206515 2.955252 4.401995 10.345372 0.000000 11 C 2.479903 4.452430 5.824904 10.010624 1.553470 12 C 3.579170 2.420420 3.594076 10.434311 1.543458 13 C 4.636369 3.280798 4.147258 11.761395 1.526422 14 C 2.980840 5.377153 6.881316 10.012640 2.539450 15 C 1.295314 4.924712 6.456568 8.845568 2.526196 16 C 5.505584 4.074075 4.245921 12.878057 2.557919 17 C 5.434310 3.597801 4.517267 12.114597 2.540626 18 C 1.375832 6.065485 7.817622 6.845012 4.390073 19 C 6.827081 4.960101 4.705841 14.160837 3.846155 20 C 6.769095 4.564898 4.953112 13.458436 3.829779 21 C 6.084184 2.197318 1.321159 12.486414 3.520832 22 C 2.309396 6.452814 7.903245 7.752072 4.739284 23 C 7.345306 5.140042 5.021098 14.398221 4.310249 24 C 2.448620 6.839883 8.752364 5.378741 5.506457 25 C 6.510243 1.320293 1.352130 12.080356 4.057654 26 C 3.734684 7.966488 9.785583 4.820146 6.773430 27 C 2.820812 6.752746 8.847830 4.820413 5.596282 28 C 4.865489 8.866543 10.774134 3.501954 7.878156 29 C 4.202281 7.789535 9.926877 3.501660 6.887908 30 C 5.056263 8.790789 10.842771 2.586243 7.931862 31 C 6.448705 9.944487 12.022097 1.159586 9.251729 32 H 3.318629 4.916727 5.905593 10.905242 2.132782 33 H 3.019175 2.715387 4.195969 9.467170 2.150700 34 H 3.978893 3.295434 3.911176 11.036055 2.194125 35 H 2.728374 5.317761 7.084801 9.208615 2.809904 36 H 4.013550 5.452103 6.765659 10.960583 2.750908 37 H 3.219035 6.383895 7.831053 10.050956 3.485432 38 H 3.790813 2.022645 4.123565 9.719085 1.926988 39 H 5.191966 3.546487 4.890364 11.396073 2.708411 40 H 7.568953 5.763615 5.188136 15.011836 4.704352 41 H 7.498671 5.171944 5.591880 13.846745 4.699460 42 H 6.387745 3.221642 2.148695 13.043380 3.915948 43 H 3.348770 7.282142 8.627438 7.722167 5.747025 44 H 7.240190 2.096561 2.144317 12.328398 4.891199 45 H 4.095046 8.302585 9.955695 5.620064 7.044240 46 H 2.439311 6.070842 8.223606 5.636788 4.841477 47 H 5.828652 9.780363 11.619036 3.483949 8.844174 48 H 4.828813 7.990496 10.192978 3.483507 7.232085 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053866 0.000000 15 C 1.500173 2.876677 3.848339 2.482304 0.000000 16 C 3.166209 3.065171 1.390071 3.838191 4.484122 17 C 3.538681 3.648950 1.392209 3.573295 4.871563 18 C 3.660041 4.401527 5.861304 4.259338 2.213818 19 C 4.436958 4.368954 2.443201 4.849400 5.816467 20 C 4.712738 4.803816 2.431764 4.633093 6.126479 21 C 4.793302 2.523224 3.432257 5.994421 5.377190 22 C 3.901907 4.474041 6.137317 4.769765 2.429245 23 C 5.049990 5.066193 2.783843 5.155512 6.497265 24 C 4.920036 5.545509 6.994401 5.290153 3.574140 25 C 5.581893 3.464106 3.998206 6.491668 6.157275 26 C 6.148230 6.642046 8.275872 6.582624 4.716053 27 C 5.194221 5.858406 7.019224 5.293079 4.109439 28 C 7.334995 7.787886 9.378126 7.641137 5.960171 29 C 6.552637 7.128938 8.285245 6.557591 5.491146 30 C 7.512742 8.005024 9.386613 7.634159 6.288139 31 C 8.884455 9.334659 10.684530 8.932036 7.696549 32 H 1.090399 2.801878 2.632334 2.152491 2.108864 33 H 2.847038 1.088493 3.444001 4.169689 2.625812 34 H 2.715828 1.085470 2.893234 4.193723 3.015674 35 H 2.153325 4.161707 3.516797 1.086999 2.720664 36 H 2.163783 4.222155 2.678456 1.088682 3.432408 37 H 2.157582 4.687469 3.994212 1.088447 2.727141 38 H 3.217930 2.428216 2.676498 3.756505 3.736841 39 H 3.718749 3.897132 2.125242 3.561655 4.885985 40 H 5.153797 5.039873 3.415774 5.639968 6.466156 41 H 5.587939 5.716722 3.414003 5.323913 6.974932 42 H 4.944826 2.859055 3.758615 6.230492 5.517230 43 H 4.933332 5.330100 7.130680 5.814602 3.485154 44 H 6.436051 4.443752 4.779769 7.212174 7.011276 45 H 6.334671 6.772625 8.533174 6.911547 4.843303 46 H 4.540589 5.304126 6.188354 4.506050 3.702657 47 H 8.272259 8.666144 10.353219 8.624347 6.853510 48 H 7.012702 7.594271 8.542611 6.864625 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619215 6.743745 0.000000 19 C 1.380356 2.780337 7.973492 0.000000 20 C 2.749484 1.388180 8.081504 2.420999 0.000000 21 C 3.411194 4.181968 6.837482 4.138596 4.803807 22 C 6.632002 7.218705 1.368586 7.986005 8.492539 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888507 7.715630 1.466494 9.231795 9.083904 25 C 4.525962 4.134930 7.348153 5.119649 4.765485 26 C 9.090186 9.062556 2.502832 10.451129 10.430094 27 C 8.093186 7.501549 2.474532 9.380404 8.865641 28 C 10.282684 10.052191 3.768504 11.633541 11.429614 29 C 9.409123 8.664371 3.750664 10.677799 10.015459 30 C 10.430344 9.878543 4.258801 11.741208 11.246266 31 C 11.773295 11.093281 5.685438 13.068108 12.448826 32 H 2.762544 3.831380 4.305309 3.980932 4.797671 33 H 4.117855 4.453413 3.632034 5.440120 5.703948 34 H 2.948166 4.200642 4.652252 4.234416 5.202572 35 H 4.557080 3.782181 4.045583 5.572174 4.940096 36 H 3.380212 2.937133 5.318561 4.155160 3.786875 37 H 4.559451 4.569075 4.300684 5.512998 5.517436 38 H 3.949047 2.841756 4.896189 4.994365 4.150329 39 H 3.343374 1.079620 6.517735 3.859914 2.142392 40 H 2.146494 3.859172 8.638273 1.078888 3.402966 41 H 3.828962 2.159402 8.837537 3.391557 1.079593 42 H 3.353973 4.695491 7.066788 4.018132 5.210596 43 H 7.544365 8.250335 2.210335 8.890061 9.512598 44 H 5.393436 4.647775 8.085989 5.858485 5.159873 45 H 9.205893 9.448164 2.733119 10.573891 10.793904 46 H 7.340242 6.554607 2.660499 8.578746 7.902915 47 H 11.206772 11.074422 4.640827 12.568406 12.452205 48 H 9.752116 8.752600 4.615231 10.962330 10.065369 21 22 23 24 25 21 C 0.000000 22 C 6.794852 0.000000 23 C 4.761399 8.801247 0.000000 24 C 7.897745 2.531738 9.738491 0.000000 25 C 2.087250 7.657517 5.201908 8.123941 0.000000 26 C 8.912023 3.017550 11.033364 1.399133 9.211104 27 C 8.144867 3.765027 9.693227 1.398743 8.035649 28 C 9.995912 4.397302 12.130001 2.417581 10.092659 29 C 9.316041 4.943855 10.919522 2.418359 9.028081 30 C 10.183263 5.202022 12.082845 2.792499 10.012894 31 C 11.438763 6.605202 13.347849 4.219156 11.126542 32 H 4.767297 4.221139 4.829876 5.677535 5.908267 33 H 3.238136 3.781269 6.088227 4.663598 3.880106 34 H 2.642262 4.407044 5.187303 5.938893 4.126775 35 H 6.316352 4.846946 5.700847 4.826872 6.494389 36 H 5.972328 5.788620 4.296143 6.344580 6.424868 37 H 6.863769 4.692654 5.909356 5.329425 7.510092 38 H 3.744354 5.590722 5.039705 5.600782 3.221236 39 H 4.667696 7.183082 3.362910 7.319403 4.212410 40 H 4.590471 8.503284 2.156440 9.960129 5.817965 41 H 5.634736 9.354095 2.137071 9.741055 5.273033 42 H 1.077113 6.822930 4.896182 8.239797 3.143660 43 H 7.510837 1.076284 9.768627 2.937797 8.441413 44 H 3.128142 8.504650 5.726858 8.733898 1.077067 45 H 8.999045 2.718873 11.276371 2.156665 9.516251 46 H 7.570020 4.027604 8.793647 2.139527 7.359045 47 H 10.825984 5.055028 13.115505 3.397024 10.980400 48 H 9.690986 5.882260 11.071101 3.398115 9.190977 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447010 2.446644 1.426657 32 H 6.798887 6.118555 8.060098 7.492985 8.367612 33 H 5.703031 5.019597 6.813382 6.250751 7.054010 34 H 6.926563 6.458924 8.164617 7.770930 8.541773 35 H 6.179491 4.576002 7.105045 5.757866 6.928364 36 H 7.654756 6.269172 8.695751 7.498862 8.631324 37 H 6.517847 5.458031 7.591130 6.698821 7.673538 38 H 6.893542 5.307906 7.760128 6.386413 7.542545 39 H 8.694932 6.927785 9.576783 7.998601 9.270932 40 H 11.122729 10.214133 12.353509 11.538816 12.548571 41 H 11.112802 9.389706 12.037532 10.459818 11.744344 42 H 9.189158 8.640750 10.351860 9.866963 10.664747 43 H 2.907818 4.307816 4.240811 5.305470 5.281128 44 H 9.823844 8.506266 10.604109 9.391125 10.408778 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372384 3.318447 0.000000 34 H 9.911849 2.561015 1.772582 0.000000 35 H 8.163812 3.051389 4.246989 4.686942 0.000000 36 H 9.900559 2.502253 4.720188 4.512600 1.770709 37 H 8.970832 2.478026 4.895067 4.821553 1.768282 38 H 8.715580 4.021781 2.545519 3.482430 3.454948 39 H 10.417550 4.279218 4.488034 4.651783 3.449029 40 H 13.901902 4.516217 6.118420 4.701563 6.455070 41 H 12.882424 5.766749 6.551515 6.203974 5.486522 42 H 11.966186 4.685986 3.630046 2.540458 6.708437 43 H 6.613988 5.154433 4.596488 5.166902 5.905077 44 H 11.435237 6.842523 4.767329 5.174757 7.103103 45 H 4.570224 6.834378 5.857720 6.893428 6.666077 46 H 4.584428 5.546681 4.583419 6.002965 3.685511 47 H 2.667837 8.937480 7.673690 8.976859 8.132733 48 H 2.667356 8.015640 6.771188 8.334082 5.953152 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935824 4.793014 0.000000 39 H 3.063017 4.609916 2.380271 0.000000 40 H 4.976345 6.180875 5.966166 4.938723 0.000000 41 H 4.437156 6.202117 4.704955 2.493162 4.286208 42 H 6.206790 6.988932 4.556949 5.337476 4.234667 43 H 6.830252 5.665618 6.565835 8.234529 9.341553 44 H 7.102227 8.264602 3.738049 4.568019 6.585548 45 H 7.990459 6.771024 7.381300 9.192135 11.158463 46 H 5.410910 4.801482 4.454213 5.926757 9.462294 47 H 9.691131 8.522477 8.767272 10.625004 13.251747 48 H 7.718607 7.074487 6.512881 7.983332 11.879010 41 42 43 44 45 41 H 0.000000 42 H 6.127766 0.000000 43 H 10.392975 7.469424 0.000000 44 H 5.467085 4.156406 9.292239 0.000000 45 H 11.550015 9.156971 2.243608 10.206058 0.000000 46 H 8.379826 8.124978 4.776835 7.802321 4.282164 47 H 13.082071 11.137126 4.688178 11.499405 2.448148 48 H 10.403713 10.326809 6.323737 9.446168 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901103 0.0620182 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3309731986 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2911577252 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2047. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 2228 2075. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3554. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3313 1625. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000648 -0.000003246 -0.000002018 2 9 0.000000400 -0.000003325 -0.000000826 3 9 0.000000112 0.000000045 -0.000000532 4 8 -0.000000237 0.000001383 0.000000637 5 7 -0.000000502 -0.000001717 0.000002944 6 7 0.000000275 0.000000095 -0.000001405 7 7 -0.000000810 -0.000000173 0.000003968 8 7 -0.000000959 -0.000002170 0.000005047 9 7 -0.000000344 0.000004783 0.000000352 10 6 0.000000008 -0.000000265 0.000000020 11 6 0.000000448 -0.000000630 -0.000001841 12 6 -0.000000168 -0.000001798 0.000001327 13 6 0.000000045 -0.000000197 -0.000000130 14 6 0.000000588 0.000001025 -0.000003088 15 6 0.000000428 -0.000001037 -0.000001719 16 6 0.000000233 -0.000001703 -0.000000557 17 6 -0.000000124 0.000001422 0.000000154 18 6 0.000000324 -0.000000654 -0.000001329 19 6 0.000000263 -0.000001680 -0.000000693 20 6 -0.000000106 0.000001530 0.000000019 21 6 -0.000000593 -0.000002865 0.000003634 22 6 0.000000511 -0.000002503 -0.000001646 23 6 0.000000085 -0.000000032 -0.000000402 24 6 0.000000171 0.000000476 -0.000000986 25 6 -0.000001064 -0.000000535 0.000005203 26 6 0.000000278 -0.000000210 -0.000001022 27 6 -0.000000005 0.000002322 -0.000000619 28 6 0.000000106 0.000000904 -0.000000792 29 6 -0.000000072 0.000003427 -0.000000176 30 6 -0.000000057 0.000002720 -0.000000296 31 6 -0.000000507 0.000003788 0.000000192 32 1 0.000000625 -0.000001806 -0.000002379 33 1 -0.000000243 -0.000001632 0.000001648 34 1 0.000000042 -0.000003151 0.000000785 35 1 0.000000405 0.000002198 -0.000002585 36 1 0.000000588 0.000001341 -0.000003184 37 1 0.000000893 0.000000725 -0.000004419 38 1 -0.000000499 0.000001429 0.000001905 39 1 -0.000000273 0.000002622 0.000000471 40 1 0.000000410 -0.000002890 -0.000001020 41 1 -0.000000236 0.000002791 0.000000238 42 1 -0.000000385 -0.000004186 0.000003077 43 1 0.000000590 -0.000003425 -0.000001677 44 1 -0.000001350 0.000000443 0.000006212 45 1 0.000000385 -0.000001635 -0.000001320 46 1 -0.000000080 0.000002847 -0.000000551 47 1 0.000000103 0.000000320 -0.000000711 48 1 -0.000000349 0.000004829 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006212 RMS 0.000001817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000022 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= 6.37D-12 DEPred=-5.01D-12 R=-1.27D+00 Trust test=-1.27D+00 RLast= 2.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00085 0.00222 0.00288 0.00384 0.00629 Eigenvalues --- 0.00795 0.00991 0.01280 0.01444 0.01608 Eigenvalues --- 0.01745 0.01874 0.01950 0.02121 0.02123 Eigenvalues --- 0.02180 0.02185 0.02198 0.02229 0.02234 Eigenvalues --- 0.02243 0.02244 0.02256 0.02280 0.02286 Eigenvalues --- 0.02300 0.02316 0.02320 0.02333 0.02482 Eigenvalues --- 0.02535 0.02548 0.03168 0.03506 0.03995 Eigenvalues --- 0.04934 0.05192 0.05227 0.05394 0.05586 Eigenvalues --- 0.05674 0.05747 0.06026 0.06560 0.06716 Eigenvalues --- 0.07696 0.08201 0.08590 0.09392 0.12651 Eigenvalues --- 0.14745 0.15476 0.15592 0.15986 0.15997 Eigenvalues --- 0.16001 0.16003 0.16008 0.16009 0.16016 Eigenvalues --- 0.16030 0.16055 0.16089 0.16533 0.17239 Eigenvalues --- 0.18205 0.19728 0.20782 0.21883 0.22228 Eigenvalues --- 0.22615 0.22870 0.23164 0.23992 0.24047 Eigenvalues --- 0.24310 0.24433 0.24719 0.24978 0.25099 Eigenvalues --- 0.25233 0.25837 0.26616 0.27269 0.28100 Eigenvalues --- 0.28742 0.29522 0.30076 0.30391 0.32263 Eigenvalues --- 0.32671 0.33238 0.33928 0.34738 0.34961 Eigenvalues --- 0.34994 0.35063 0.35320 0.35532 0.35911 Eigenvalues --- 0.35936 0.35958 0.36002 0.36034 0.36075 Eigenvalues --- 0.36157 0.36314 0.36461 0.36515 0.36893 Eigenvalues --- 0.37704 0.41819 0.42132 0.42505 0.43025 Eigenvalues --- 0.43578 0.44990 0.45497 0.46395 0.46831 Eigenvalues --- 0.47038 0.47484 0.47961 0.48180 0.48377 Eigenvalues --- 0.48610 0.49887 0.49967 0.51745 0.52631 Eigenvalues --- 0.53563 0.53876 0.56098 0.57416 0.62240 Eigenvalues --- 0.65478 0.66732 1.28834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-7.25138504D-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: 0.69695 0.30305 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000888 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 0.00000 -0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 -0.00000 -0.00000 0.00000 0.00000 2.53279 R5 2.65791 -0.00000 -0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 -0.00000 -0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 -0.00000 -0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 -0.00000 -0.00000 0.00000 -0.00000 2.49663 R14 2.55516 -0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 -0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 -0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 -0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 -0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 0.00000 -0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 -0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 -0.00000 0.00000 2.63089 R26 2.05413 0.00000 -0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 0.00000 -0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 -0.00000 0.00000 0.00000 2.05687 R29 2.60849 -0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 0.00000 -0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 0.00000 -0.00000 0.00000 0.00000 2.77127 R34 2.61399 0.00000 -0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 -0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 -0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 0.00000 -0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 0.00000 2.03388 R40 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 0.00000 -0.00000 0.00000 0.00000 2.64324 R42 2.03536 -0.00000 -0.00000 0.00000 -0.00000 2.03536 R43 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 -0.00000 -0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 0.00000 -0.00000 0.00000 0.00000 2.04011 R47 2.64378 -0.00000 -0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 -0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 -0.00000 -0.00000 -0.00000 -0.00000 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1.89487 A36 1.98688 -0.00000 -0.00000 -0.00000 -0.00000 1.98688 A37 2.11701 0.00000 0.00000 0.00000 0.00000 2.11701 A38 2.17928 -0.00000 -0.00000 -0.00000 -0.00000 2.17928 A39 2.07532 -0.00000 0.00000 0.00000 0.00000 2.07532 A40 2.04815 0.00000 -0.00000 -0.00000 -0.00000 2.04815 A41 2.15969 0.00000 0.00000 0.00000 0.00000 2.15969 A42 2.12927 -0.00000 -0.00000 -0.00000 -0.00000 2.12927 A43 2.06007 0.00000 0.00000 0.00000 0.00000 2.06007 A44 2.09382 0.00000 0.00000 -0.00000 -0.00000 2.09382 A45 2.00006 -0.00000 -0.00000 -0.00000 -0.00000 2.00006 A46 2.07577 -0.00000 0.00000 -0.00000 -0.00000 2.07577 A47 2.20735 0.00000 -0.00000 0.00000 0.00000 2.20735 A48 2.04396 -0.00000 -0.00000 -0.00000 -0.00000 2.04396 A49 2.11342 0.00000 -0.00000 -0.00000 -0.00000 2.11342 A50 2.12580 0.00000 0.00000 0.00000 0.00000 2.12580 A51 2.06677 -0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12228 0.00000 -0.00000 0.00000 0.00000 2.12228 A53 2.09413 -0.00000 -0.00000 -0.00000 -0.00000 2.09413 A54 1.92590 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0.00000 2.10908 A73 2.07370 0.00000 0.00000 0.00000 0.00000 2.07370 A74 2.10040 0.00000 -0.00000 -0.00000 -0.00000 2.10040 A75 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A76 2.09970 -0.00000 -0.00000 -0.00000 -0.00000 2.09970 A77 2.09308 0.00000 0.00000 0.00000 0.00000 2.09308 A78 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A79 2.10072 -0.00000 -0.00000 -0.00000 -0.00000 2.10072 A80 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A81 2.09381 0.00000 -0.00000 0.00000 0.00000 2.09381 A82 2.09419 -0.00000 0.00000 -0.00000 -0.00000 2.09419 A83 2.09518 -0.00000 0.00000 -0.00000 -0.00000 2.09518 A84 3.14188 -0.00000 -0.00000 -0.00000 -0.00000 3.14188 A85 3.14202 0.00000 0.00000 0.00000 0.00000 3.14202 D1 0.00568 0.00000 0.00000 0.00000 0.00000 0.00568 D2 -3.13061 0.00000 0.00000 -0.00000 -0.00000 -3.13061 D3 -0.00497 -0.00000 -0.00000 -0.00000 -0.00000 -0.00497 D4 3.13808 0.00000 0.00000 -0.00000 -0.00000 3.13808 D5 -2.89022 0.00000 0.00000 0.00000 0.00000 -2.89022 D6 -0.81325 0.00000 0.00000 0.00000 0.00000 -0.81325 D7 1.30911 -0.00000 0.00000 0.00000 0.00000 1.30911 D8 3.02682 -0.00000 -0.00000 -0.00000 -0.00000 3.02681 D9 0.01442 -0.00000 0.00000 0.00000 0.00000 0.01442 D10 -1.01124 -0.00000 -0.00000 -0.00000 -0.00000 -1.01124 D11 1.06463 -0.00000 -0.00000 -0.00000 -0.00000 1.06462 D12 3.13166 -0.00000 -0.00000 -0.00000 -0.00000 3.13166 D13 1.97132 -0.00000 -0.00000 -0.00000 -0.00001 1.97131 D14 -2.23600 -0.00000 -0.00000 -0.00000 -0.00001 -2.23601 D15 -0.16896 -0.00000 -0.00000 -0.00000 -0.00001 -0.16897 D16 -0.02078 0.00000 -0.00000 -0.00000 -0.00000 -0.02078 D17 3.12736 -0.00000 0.00000 0.00000 0.00000 3.12736 D18 -3.01616 0.00000 0.00000 0.00000 0.00000 -3.01615 D19 0.13198 -0.00000 0.00000 0.00000 0.00000 0.13199 D20 -0.00466 -0.00000 -0.00000 -0.00000 -0.00000 -0.00466 D21 3.13141 -0.00000 -0.00000 0.00000 0.00000 3.13141 D22 0.00069 -0.00000 0.00000 -0.00000 0.00000 0.00069 D23 -3.13929 -0.00000 -0.00000 -0.00000 -0.00000 -3.13929 D24 -0.00381 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-0.00000 0.00000 -0.00000 0.00000 D114 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D115 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00103 0.00000 -0.00000 0.00000 -0.00000 -0.00103 D117 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13903 0.00000 0.00000 -0.00000 -0.00000 3.13903 D120 -0.00116 0.00000 0.00000 -0.00000 0.00000 -0.00116 D121 0.00057 -0.00000 -0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 -0.00000 -0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D124 -0.00141 0.00000 0.00000 -0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.247668D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747129 -1.563764 2.599347 2 9 0 -3.557640 -0.956634 1.729427 3 9 0 -6.923130 -0.957277 -1.513404 4 8 0 -0.782905 0.324099 -1.209758 5 7 0 -2.191451 1.985873 0.816353 6 7 0 1.565469 -1.040961 0.233164 7 7 0 -1.983733 2.729476 -0.291347 8 7 0 -3.807513 3.454265 0.812075 9 7 0 8.668244 0.759136 -1.745507 10 6 0 -1.504159 -0.181150 -0.113049 11 6 0 -0.862870 -1.542492 0.272652 12 6 0 -1.381604 0.814053 1.060329 13 6 0 -2.968663 -0.393861 -0.487143 14 6 0 -0.774667 -2.470203 -0.935775 15 6 0 0.493710 -1.360421 0.886705 16 6 0 -3.929640 -0.773788 0.442628 17 6 0 -3.407237 -0.212298 -1.795935 18 6 0 2.658689 -0.932238 1.061394 19 6 0 -5.260512 -0.969862 0.133247 20 6 0 -4.733913 -0.398492 -2.159670 21 6 0 -3.287274 2.421183 1.450474 22 6 0 2.399402 -1.179305 2.382287 23 6 0 -5.637026 -0.774496 -1.183375 24 6 0 3.956224 -0.572928 0.480101 25 6 0 -2.977927 3.597059 -0.246062 26 6 0 5.120885 -0.526473 1.254037 27 6 0 4.038289 -0.268098 -0.882554 28 6 0 6.333159 -0.183551 0.688091 29 6 0 5.245846 0.075437 -1.460250 30 6 0 6.401983 0.119868 -0.675903 31 6 0 7.652172 0.472704 -1.265723 32 1 0 -1.515924 -1.984389 1.025790 33 1 0 -0.339412 1.116157 1.146265 34 1 0 -1.705988 0.376723 1.999350 35 1 0 -0.102076 -2.047174 -1.677554 36 1 0 -1.756504 -2.606805 -1.385846 37 1 0 -0.393714 -3.443795 -0.632941 38 1 0 -1.027712 1.260011 -1.300204 39 1 0 -2.679612 0.076315 -2.539469 40 1 0 -5.971670 -1.260284 0.890813 41 1 0 -5.066802 -0.256771 -3.176834 42 1 0 -3.654552 1.967349 2.355633 43 1 0 3.074138 -1.158207 3.220543 44 1 0 -3.100061 4.356499 -0.999991 45 1 0 5.085374 -0.764286 2.307560 46 1 0 3.139053 -0.304031 -1.478854 47 1 0 7.227468 -0.151313 1.293102 48 1 0 5.300257 0.309954 -2.513440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433554 0.000000 3 F 8.724415 4.673594 0.000000 4 O 4.518220 4.240076 6.279848 0.000000 5 N 4.941077 3.370241 6.039759 2.974999 0.000000 6 N 2.557699 5.337805 8.666823 3.075756 4.859658 7 N 5.851976 4.488665 6.283567 2.841004 1.350219 8 N 7.008547 4.512206 5.880190 4.799375 2.183541 9 N 9.328327 12.825415 15.687284 9.476313 11.225016 10 C 3.786424 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118848 6.345016 2.384973 3.809213 12 C 3.543176 2.884122 6.361621 2.398289 1.445177 13 C 4.970131 2.361524 4.124132 2.411467 2.822463 14 C 3.954059 4.139944 6.358161 2.807714 4.993380 15 C 1.743190 4.157723 7.805932 2.976997 4.291005 16 C 5.210342 1.351913 3.580603 3.719902 3.282788 17 C 6.197073 3.606222 3.605042 2.741977 3.624105 18 C 2.533414 6.252168 9.921767 4.310578 5.665622 19 C 6.521205 2.334039 2.340068 4.850459 4.315337 20 C 7.351729 4.101246 2.350015 4.127340 4.583233 21 C 5.785856 3.400083 5.780832 4.212655 1.338818 22 C 1.710243 5.996846 10.106202 5.028925 5.791928 23 C 7.462530 3.583495 1.340296 4.976956 4.846703 24 C 3.971303 7.626677 11.067165 5.110736 6.667416 25 C 6.971836 4.997474 6.157334 4.056982 2.084033 26 C 4.692076 8.702174 12.365381 6.453565 7.744270 27 C 4.963277 8.061927 11.001166 4.868437 6.839323 28 C 6.063136 9.975467 13.460106 7.382271 8.797263 29 C 6.277401 9.420222 12.212834 6.039074 8.009124 30 C 6.748278 10.302357 13.394786 7.207589 8.919412 31 C 8.171021 11.690757 14.647376 8.436571 10.174558 32 H 2.788264 2.391650 6.061381 3.296075 4.032763 33 H 3.236355 3.872148 7.397183 2.524854 2.072510 34 H 3.184850 2.297676 6.429430 3.339645 2.055364 35 H 4.387107 4.973703 6.909530 2.511035 5.181749 36 H 4.820567 3.958799 5.425057 3.093396 5.111903 37 H 3.909440 4.666603 7.042107 3.831608 5.900306 38 H 5.131302 4.526888 6.302204 0.971618 2.522097 39 H 6.390605 4.478995 4.486488 2.329597 3.891819 40 H 6.939269 2.573523 2.603335 5.817727 4.983286 41 H 8.299053 5.180616 2.589144 4.749586 5.407646 42 H 5.648269 2.991855 5.848632 4.864015 2.123768 43 H 2.442403 6.800334 11.063273 6.058183 6.587245 44 H 7.925000 5.990700 6.566252 4.655477 3.121625 45 H 4.420936 8.664464 12.603222 6.927684 7.920812 46 H 4.892847 7.454171 10.083425 3.981045 6.239063 47 H 6.759888 10.823931 14.448719 8.405737 9.670103 48 H 7.098054 9.902954 12.329523 6.221306 8.367910 6 7 8 9 10 6 N 0.000000 7 N 5.204626 0.000000 8 N 7.029305 2.251452 0.000000 9 N 7.589789 10.929841 13.017275 0.000000 10 C 3.206517 2.955253 4.401992 10.345378 0.000000 11 C 2.479903 4.452431 5.824903 10.010623 1.553471 12 C 3.579178 2.420419 3.594076 10.434326 1.543458 13 C 4.636370 3.280801 4.147254 11.761397 1.526422 14 C 2.980837 5.377154 6.881313 10.012635 2.539449 15 C 1.295314 4.924712 6.456570 8.845568 2.526196 16 C 5.505586 4.074080 4.245920 12.878061 2.557919 17 C 5.434310 3.597802 4.517258 12.114597 2.540626 18 C 1.375833 6.065488 7.817630 6.845012 4.390074 19 C 6.827082 4.960107 4.705839 14.160839 3.846155 20 C 6.769094 4.564899 4.953103 13.458434 3.829779 21 C 6.084193 2.197318 1.321159 12.486437 3.520829 22 C 2.309396 6.452810 7.903249 7.752071 4.739283 23 C 7.345306 5.140046 5.021091 14.398220 4.310249 24 C 2.448620 6.839890 8.752377 5.378741 5.506460 25 C 6.510248 1.320293 1.352130 12.080374 4.057653 26 C 3.734684 7.966494 9.785597 4.820146 6.773433 27 C 2.820812 6.752757 8.847845 4.820413 5.596287 28 C 4.865489 8.866551 10.774150 3.501954 7.878159 29 C 4.202281 7.789549 9.926895 3.501660 6.887914 30 C 5.056263 8.790800 10.842790 2.586243 7.931866 31 C 6.448705 9.944500 12.022118 1.159586 9.251734 32 H 3.318629 4.916728 5.905591 10.905242 2.132783 33 H 3.019185 2.715386 4.195970 9.467189 2.150701 34 H 3.978903 3.295434 3.911176 11.036072 2.194125 35 H 2.728372 5.317761 7.084797 9.208610 2.809904 36 H 4.013548 5.452105 6.765654 10.960578 2.750908 37 H 3.219029 6.383896 7.831050 10.050946 3.485432 38 H 3.790815 2.022645 4.123562 9.719091 1.926988 39 H 5.191966 3.546486 4.890353 11.396071 2.708411 40 H 7.568954 5.763621 5.188136 15.011839 4.704352 41 H 7.498670 5.171945 5.591869 13.846741 4.699460 42 H 6.387755 3.221642 2.148695 13.043405 3.915945 43 H 3.348770 7.282137 8.627442 7.722167 5.747024 44 H 7.240194 2.096561 2.144317 12.328415 4.891199 45 H 4.095046 8.302588 9.955706 5.620064 7.044242 46 H 2.439311 6.070855 8.223620 5.636787 4.841482 47 H 5.828652 9.780371 11.619053 3.483949 8.844177 48 H 4.828814 7.990512 10.192998 3.483507 7.232091 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053864 0.000000 15 C 1.500173 2.876679 3.848340 2.482304 0.000000 16 C 3.166209 3.065172 1.390071 3.838187 4.484123 17 C 3.538682 3.648949 1.392209 3.573295 4.871563 18 C 3.660041 4.401534 5.861305 4.259337 2.213818 19 C 4.436958 4.368954 2.443201 4.849395 5.816468 20 C 4.712739 4.803815 2.431764 4.633092 6.126480 21 C 4.793300 2.523224 3.432252 5.994418 5.377193 22 C 3.901907 4.474043 6.137318 4.769766 2.429245 23 C 5.049990 5.066193 2.783843 5.155508 6.497265 24 C 4.920036 5.545519 6.994403 5.290150 3.574140 25 C 5.581892 3.464105 3.998206 6.491666 6.157275 26 C 6.148230 6.642056 8.275874 6.582621 4.716053 27 C 5.194221 5.858420 7.019226 5.293075 4.109439 28 C 7.334995 7.787897 9.378129 7.641133 5.960171 29 C 6.552637 7.128952 8.285247 6.557586 5.491146 30 C 7.512742 8.005037 9.386615 7.634154 6.288140 31 C 8.884455 9.334674 10.684533 8.932030 7.696549 32 H 1.090399 2.801877 2.632336 2.152491 2.108864 33 H 2.847038 1.088493 3.444000 4.169690 2.625814 34 H 2.715829 1.085470 2.893233 4.193723 3.015679 35 H 2.153325 4.161708 3.516794 1.086999 2.720664 36 H 2.163783 4.222155 2.678454 1.088682 3.432408 37 H 2.157582 4.687469 3.994211 1.088447 2.727140 38 H 3.217930 2.428215 2.676499 3.756506 3.736838 39 H 3.718751 3.897130 2.125242 3.561657 4.885985 40 H 5.153796 5.039873 3.415774 5.639963 6.466157 41 H 5.587940 5.716721 3.414003 5.323913 6.974932 42 H 4.944824 2.859055 3.758608 6.230487 5.517234 43 H 4.933332 5.330101 7.130680 5.814603 3.485154 44 H 6.436050 4.443752 4.779770 7.212173 7.011276 45 H 6.334671 6.772632 8.533176 6.911545 4.843303 46 H 4.540589 5.304140 6.188356 4.506045 3.702658 47 H 8.272259 8.666155 10.353221 8.624344 6.853510 48 H 7.012702 7.594287 8.542614 6.864619 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619218 6.743745 0.000000 19 C 1.380356 2.780337 7.973494 0.000000 20 C 2.749484 1.388180 8.081504 2.420999 0.000000 21 C 3.411191 4.181959 6.837492 4.138592 4.803798 22 C 6.632005 7.218704 1.368586 7.986008 8.492540 23 C 2.357765 2.379759 8.595508 1.383266 1.382079 24 C 7.888510 7.715630 1.466494 9.231797 9.083903 25 C 4.525964 4.134926 7.348158 5.119652 4.765482 26 C 9.090190 9.062555 2.502832 10.451132 10.430093 27 C 8.093189 7.501549 2.474532 9.380406 8.865639 28 C 10.282688 10.052190 3.768504 11.633544 11.429613 29 C 9.409126 8.664370 3.750664 10.677801 10.015458 30 C 10.430348 9.878542 4.258801 11.741210 11.246264 31 C 11.773298 11.093280 5.685438 13.068110 12.448824 32 H 2.762545 3.831383 4.305309 3.980933 4.797674 33 H 4.117855 4.453413 3.632043 5.440120 5.703947 34 H 2.948166 4.200641 4.652262 4.234415 5.202571 35 H 4.557074 3.782178 4.045582 5.572168 4.940091 36 H 3.380206 2.937134 5.318560 4.155153 3.786874 37 H 4.559448 4.569076 4.300680 5.512995 5.517436 38 H 3.949048 2.841756 4.896188 4.994367 4.150331 39 H 3.343374 1.079620 6.517733 3.859914 2.142392 40 H 2.146494 3.859172 8.638276 1.078888 3.402966 41 H 3.828962 2.159402 8.837536 3.391557 1.079593 42 H 3.353966 4.695481 7.066800 4.018123 5.210584 43 H 7.544368 8.250334 2.210335 8.890065 9.512598 44 H 5.393440 4.647773 8.085991 5.858489 5.159871 45 H 9.205897 9.448164 2.733119 10.573895 10.793904 46 H 7.340244 6.554607 2.660499 8.578747 7.902913 47 H 11.206776 11.074422 4.640827 12.568410 12.452204 48 H 9.752119 8.752600 4.615231 10.962331 10.065367 21 22 23 24 25 21 C 0.000000 22 C 6.794857 0.000000 23 C 4.761392 8.801249 0.000000 24 C 7.897759 2.531738 9.738492 0.000000 25 C 2.087250 7.657516 5.201909 8.123950 0.000000 26 C 8.912038 3.017550 11.033365 1.399133 9.211112 27 C 8.144884 3.765027 9.693227 1.398743 8.035661 28 C 9.995930 4.397303 12.130001 2.417581 10.092670 29 C 9.316060 4.943855 10.919521 2.418359 9.028096 30 C 10.183282 5.202022 12.082845 2.792499 10.012909 31 C 11.438784 6.605202 13.347848 4.219156 11.126559 32 H 4.767295 4.221140 4.829879 5.677535 5.908267 33 H 3.238137 3.781269 6.088227 4.663611 3.880105 34 H 2.642262 4.407050 5.187302 5.938906 4.126775 35 H 6.316349 4.846947 5.700841 4.826870 6.494387 36 H 5.972323 5.788621 4.296138 6.344578 6.424867 37 H 6.863766 4.692655 5.909354 5.329418 7.510091 38 H 3.744352 5.590717 5.039706 5.600783 3.221234 39 H 4.667687 7.183080 3.362910 7.319401 4.212404 40 H 4.590469 8.503288 2.156440 9.960132 5.817969 41 H 5.634726 9.354095 2.137071 9.741053 5.273028 42 H 1.077113 6.822939 4.896171 8.239814 3.143660 43 H 7.510842 1.076284 9.768629 2.937797 8.441410 44 H 3.128142 8.504647 5.726860 8.733904 1.077067 45 H 8.999058 2.718873 11.276373 2.156665 9.516257 46 H 7.570036 4.027604 8.793646 2.139527 7.359058 47 H 10.826002 5.055028 13.115506 3.397024 10.980411 48 H 9.691006 5.882260 11.071100 3.398115 9.190995 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798887 6.118555 8.060098 7.492984 8.367611 33 H 5.703043 5.019615 6.813396 6.250770 7.054027 34 H 6.926576 6.458938 8.164631 7.770946 8.541789 35 H 6.179489 4.575998 7.105042 5.757861 6.928359 36 H 7.654753 6.269169 8.695748 7.498857 8.631320 37 H 6.517842 5.458022 7.591123 6.698811 7.673529 38 H 6.893542 5.307911 7.760130 6.386420 7.542549 39 H 8.694930 6.927783 9.576780 7.998599 9.270930 40 H 11.122734 10.214135 12.353513 11.538818 12.548575 41 H 11.112800 9.389703 12.037530 10.459814 11.744341 42 H 9.189176 8.640768 10.351881 9.866984 10.664769 43 H 2.907818 4.307816 4.240811 5.305470 5.281128 44 H 9.823850 8.506276 10.604118 9.391139 10.408791 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372402 3.318445 0.000000 34 H 9.911865 2.561014 1.772582 0.000000 35 H 8.163807 3.051389 4.246992 4.686943 0.000000 36 H 9.900554 2.502253 4.720189 4.512599 1.770709 37 H 8.970822 2.478026 4.895068 4.821554 1.768282 38 H 8.715585 4.021782 2.545518 3.482429 3.454949 39 H 10.417548 4.279222 4.488033 4.651781 3.449028 40 H 13.901905 4.516217 6.118420 4.701563 6.455063 41 H 12.882420 5.766753 6.551514 6.203972 5.486518 42 H 11.966210 4.685983 3.630048 2.540458 6.708433 43 H 6.613988 5.154434 4.596486 5.166907 5.905078 44 H 11.435252 6.842524 4.767328 5.174757 7.103101 45 H 4.570224 6.834378 5.857728 6.893438 6.666076 46 H 4.584428 5.546680 4.583438 6.002979 3.685506 47 H 2.667837 8.937479 7.673703 8.976873 8.132730 48 H 2.667356 8.015639 6.771208 8.334098 5.953147 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935828 4.793015 0.000000 39 H 3.063023 4.609919 2.380270 0.000000 40 H 4.976337 6.180870 5.966168 4.938723 0.000000 41 H 4.437158 6.202118 4.704956 2.493162 4.286208 42 H 6.206781 6.988929 4.556946 5.337466 4.234660 43 H 6.830253 5.665620 6.565829 8.234526 9.341558 44 H 7.102228 8.264602 3.738047 4.568014 6.585555 45 H 7.990458 6.771021 7.381298 9.192133 11.158468 46 H 5.410906 4.801472 4.454220 5.926756 9.462295 47 H 9.691128 8.522470 8.767273 10.625001 13.251751 48 H 7.718602 7.074476 6.512890 7.983330 11.879012 41 42 43 44 45 41 H 0.000000 42 H 6.127753 0.000000 43 H 10.392974 7.469434 0.000000 44 H 5.467081 4.156406 9.292235 0.000000 45 H 11.550014 9.156989 2.243609 10.206061 0.000000 46 H 8.379823 8.124994 4.776835 7.802333 4.282164 47 H 13.082069 11.137148 4.688178 11.499414 2.448148 48 H 10.403709 10.326830 6.323737 9.446184 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901104 0.0620181 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3307865125 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2909710356 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3390 3102. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1121. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2882 1145. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 2 cycles NFock= 2 Conv=0.86D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000656 -0.000003272 -0.000002049 2 9 0.000000395 -0.000003300 -0.000000814 3 9 0.000000125 0.000000052 -0.000000517 4 8 -0.000000219 0.000001356 0.000000623 5 7 -0.000000482 -0.000001747 0.000002971 6 7 0.000000283 0.000000167 -0.000001446 7 7 -0.000000858 -0.000000267 0.000003924 8 7 -0.000000874 -0.000002123 0.000005029 9 7 -0.000000294 0.000004820 0.000000326 10 6 0.000000038 -0.000000307 0.000000051 11 6 0.000000416 -0.000000573 -0.000001856 12 6 -0.000000189 -0.000001782 0.000001355 13 6 0.000000032 -0.000000199 -0.000000134 14 6 0.000000599 0.000001009 -0.000003100 15 6 0.000000424 -0.000001072 -0.000001683 16 6 0.000000196 -0.000001718 -0.000000568 17 6 -0.000000119 0.000001409 0.000000160 18 6 0.000000283 -0.000000691 -0.000001307 19 6 0.000000285 -0.000001659 -0.000000688 20 6 -0.000000114 0.000001517 0.000000021 21 6 -0.000000556 -0.000002867 0.000003656 22 6 0.000000511 -0.000002512 -0.000001613 23 6 0.000000065 -0.000000027 -0.000000408 24 6 0.000000166 0.000000477 -0.000000994 25 6 -0.000001161 -0.000000467 0.000005233 26 6 0.000000357 -0.000000220 -0.000000991 27 6 -0.000000001 0.000002340 -0.000000687 28 6 0.000000127 0.000000934 -0.000000931 29 6 0.000000041 0.000003446 -0.000000097 30 6 0.000000038 0.000002760 -0.000000327 31 6 -0.000000745 0.000003700 0.000000310 32 1 0.000000630 -0.000001798 -0.000002378 33 1 -0.000000246 -0.000001629 0.000001650 34 1 0.000000051 -0.000003151 0.000000761 35 1 0.000000404 0.000002197 -0.000002584 36 1 0.000000594 0.000001342 -0.000003181 37 1 0.000000894 0.000000723 -0.000004417 38 1 -0.000000502 0.000001443 0.000001897 39 1 -0.000000270 0.000002602 0.000000462 40 1 0.000000404 -0.000002875 -0.000001023 41 1 -0.000000235 0.000002781 0.000000228 42 1 -0.000000368 -0.000004173 0.000003082 43 1 0.000000593 -0.000003424 -0.000001686 44 1 -0.000001344 0.000000435 0.000006198 45 1 0.000000374 -0.000001655 -0.000001314 46 1 -0.000000103 0.000002849 -0.000000546 47 1 0.000000075 0.000000305 -0.000000706 48 1 -0.000000377 0.000004842 0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006198 RMS 0.000001818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000421 RMS 0.000000045 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= 5.00D-12 DEPred=-2.25D-12 R=-2.23D+00 Trust test=-2.23D+00 RLast= 2.34D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00081 0.00249 0.00358 0.00390 0.00644 Eigenvalues --- 0.00792 0.00990 0.01256 0.01437 0.01608 Eigenvalues --- 0.01737 0.01875 0.01960 0.02121 0.02124 Eigenvalues --- 0.02180 0.02183 0.02196 0.02227 0.02233 Eigenvalues --- 0.02242 0.02245 0.02256 0.02279 0.02285 Eigenvalues --- 0.02301 0.02316 0.02320 0.02333 0.02476 Eigenvalues --- 0.02535 0.02558 0.03174 0.03513 0.03965 Eigenvalues --- 0.04937 0.05187 0.05230 0.05349 0.05584 Eigenvalues --- 0.05673 0.05746 0.06022 0.06566 0.06669 Eigenvalues --- 0.07666 0.08289 0.08583 0.09381 0.12607 Eigenvalues --- 0.14648 0.15426 0.15581 0.15984 0.15993 Eigenvalues --- 0.16001 0.16002 0.16005 0.16010 0.16019 Eigenvalues --- 0.16031 0.16057 0.16087 0.16505 0.17243 Eigenvalues --- 0.18167 0.19768 0.20539 0.21845 0.22205 Eigenvalues --- 0.22432 0.22855 0.23135 0.23944 0.24031 Eigenvalues --- 0.24268 0.24435 0.24721 0.24975 0.25093 Eigenvalues --- 0.25234 0.25845 0.26624 0.27179 0.28022 Eigenvalues --- 0.28659 0.29501 0.30026 0.30282 0.32092 Eigenvalues --- 0.32658 0.33220 0.33884 0.34751 0.34960 Eigenvalues --- 0.34996 0.35058 0.35326 0.35522 0.35896 Eigenvalues --- 0.35935 0.35960 0.35998 0.36032 0.36072 Eigenvalues --- 0.36151 0.36312 0.36457 0.36513 0.36890 Eigenvalues --- 0.37661 0.41885 0.42165 0.42599 0.43030 Eigenvalues --- 0.43562 0.44858 0.45382 0.46412 0.46777 Eigenvalues --- 0.47017 0.47464 0.47940 0.48183 0.48370 Eigenvalues --- 0.48583 0.49849 0.49940 0.51690 0.52584 Eigenvalues --- 0.53558 0.53853 0.56093 0.57372 0.61981 Eigenvalues --- 0.65480 0.66824 1.28873 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-3.18708137D-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= 8.12626801D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004730 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 -0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 -0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 -0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 -0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 -0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 -0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 -0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 -0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 -0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 -0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 -0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 -0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 -0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 -0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 -0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 -0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 0.00000 0.00000 0.00000 0.00000 1.56033 A2 1.86440 0.00000 0.00000 -0.00000 -0.00000 1.86440 A3 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A4 1.91285 -0.00000 0.00000 -0.00000 -0.00000 1.91285 A5 2.26836 0.00000 0.00000 0.00000 0.00000 2.26836 A6 1.95327 -0.00000 0.00000 -0.00000 -0.00000 1.95327 A7 1.79047 0.00000 0.00000 0.00000 0.00000 1.79047 A8 1.79172 0.00000 0.00000 0.00000 0.00000 1.79172 A9 1.87203 -0.00000 0.00000 0.00000 0.00000 1.87204 A10 1.89699 -0.00000 0.00000 -0.00000 -0.00000 1.89699 A11 1.92939 -0.00000 0.00000 -0.00000 -0.00000 1.92939 A12 1.92145 0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91219 0.00000 0.00000 -0.00000 -0.00000 1.91219 A14 1.93088 0.00000 0.00000 0.00000 0.00000 1.93088 A15 1.93906 -0.00000 0.00000 0.00000 0.00000 1.93906 A16 1.94826 -0.00000 0.00000 0.00000 0.00000 1.94826 A17 1.85396 0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92373 0.00000 0.00000 0.00000 0.00000 1.92373 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.88394 -0.00000 0.00000 -0.00000 -0.00000 1.88394 A21 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A22 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A23 1.88101 -0.00000 0.00000 -0.00000 -0.00000 1.88101 A24 1.89126 -0.00000 0.00000 -0.00000 -0.00000 1.89125 A25 1.95427 0.00000 0.00000 0.00000 0.00000 1.95427 A26 1.90673 0.00000 0.00000 0.00000 0.00000 1.90673 A27 2.13819 0.00000 0.00000 -0.00000 -0.00000 2.13819 A28 2.11118 -0.00000 0.00000 0.00000 0.00000 2.11118 A29 2.03382 -0.00000 0.00000 -0.00000 -0.00000 2.03382 A30 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A31 1.93000 -0.00000 0.00000 0.00000 0.00000 1.93000 A32 1.92164 -0.00000 0.00000 0.00000 0.00000 1.92164 A33 1.90154 0.00000 0.00000 -0.00000 -0.00000 1.90154 A34 1.89801 0.00000 0.00000 0.00000 0.00000 1.89801 A35 1.89487 0.00000 0.00000 -0.00000 -0.00000 1.89487 A36 1.98688 0.00000 0.00000 0.00000 0.00000 1.98688 A37 2.11701 -0.00000 0.00000 -0.00000 -0.00000 2.11701 A38 2.17928 0.00000 0.00000 -0.00000 -0.00000 2.17928 A39 2.07532 0.00000 0.00000 -0.00000 -0.00000 2.07532 A40 2.04815 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2.10740 A59 2.25156 -0.00000 0.00000 -0.00000 -0.00000 2.25156 A60 2.06724 -0.00000 0.00000 -0.00000 -0.00000 2.06724 A61 2.08310 0.00000 0.00000 -0.00000 -0.00000 2.08310 A62 2.13285 -0.00000 0.00000 0.00000 0.00000 2.13285 A63 2.12396 -0.00000 0.00000 0.00000 0.00000 2.12397 A64 2.08457 0.00000 0.00000 -0.00000 -0.00000 2.08456 A65 2.07466 -0.00000 0.00000 0.00000 0.00000 2.07466 A66 2.00363 -0.00000 0.00000 -0.00000 -0.00000 2.00363 A67 2.12317 -0.00000 0.00000 0.00000 0.00000 2.12317 A68 2.15637 0.00000 0.00000 0.00000 0.00000 2.15637 A69 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10857 A70 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A71 2.07486 0.00000 0.00000 0.00000 0.00000 2.07486 A72 2.10908 -0.00000 0.00000 -0.00000 -0.00000 2.10908 A73 2.07370 0.00000 0.00000 -0.00000 -0.00000 2.07370 A74 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A75 2.09040 0.00000 0.00000 -0.00000 -0.00000 2.09040 A76 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A77 2.09308 0.00000 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0.00000 0.00000 0.00057 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D124 -0.00141 0.00000 0.00000 -0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000294 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.482385D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747125 -1.563811 2.599345 2 9 0 -3.557633 -0.956595 1.729441 3 9 0 -6.923142 -0.957259 -1.513371 4 8 0 -0.782904 0.324063 -1.209781 5 7 0 -2.191419 1.985874 0.816323 6 7 0 1.565460 -1.040970 0.233169 7 7 0 -1.983707 2.729460 -0.291390 8 7 0 -3.807464 3.454285 0.812046 9 7 0 8.668214 0.759220 -1.745485 10 6 0 -1.504155 -0.181166 -0.113060 11 6 0 -0.862876 -1.542510 0.272653 12 6 0 -1.381580 0.814050 1.060305 13 6 0 -2.968663 -0.393868 -0.487143 14 6 0 -0.774679 -2.470232 -0.935765 15 6 0 0.493703 -1.360444 0.886707 16 6 0 -3.929639 -0.773767 0.442641 17 6 0 -3.407242 -0.212324 -1.795935 18 6 0 2.658681 -0.932258 1.061399 19 6 0 -5.260514 -0.969832 0.133271 20 6 0 -4.733923 -0.398511 -2.159660 21 6 0 -3.287229 2.421206 1.450452 22 6 0 2.399398 -1.179345 2.382288 23 6 0 -5.637034 -0.774486 -1.183352 24 6 0 3.956213 -0.572929 0.480109 25 6 0 -2.977891 3.597055 -0.246104 26 6 0 5.120885 -0.526529 1.254033 27 6 0 4.038263 -0.268025 -0.882530 28 6 0 6.333154 -0.183585 0.688091 29 6 0 5.245815 0.075533 -1.460222 30 6 0 6.401963 0.119911 -0.675888 31 6 0 7.652146 0.472769 -1.265703 32 1 0 -1.515936 -1.984394 1.025795 33 1 0 -0.339384 1.116144 1.146227 34 1 0 -1.705960 0.376734 1.999335 35 1 0 -0.102082 -2.047216 -1.677545 36 1 0 -1.756516 -2.606829 -1.385838 37 1 0 -0.393737 -3.443826 -0.632921 38 1 0 -1.027704 1.259976 -1.300236 39 1 0 -2.679618 0.076267 -2.539478 40 1 0 -5.971672 -1.260232 0.890847 41 1 0 -5.066815 -0.256806 -3.176824 42 1 0 -3.654500 1.967387 2.355622 43 1 0 3.074135 -1.158254 3.220543 44 1 0 -3.100026 4.356486 -1.000041 45 1 0 5.085385 -0.764405 2.307542 46 1 0 3.139019 -0.303916 -1.478820 47 1 0 7.227471 -0.151391 1.293091 48 1 0 5.300214 0.310109 -2.513399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433553 0.000000 3 F 8.724411 4.673594 0.000000 4 O 4.518241 4.240074 6.279847 0.000000 5 N 4.941101 3.370230 6.039761 2.975000 0.000000 6 N 2.557699 5.337793 8.666821 3.075750 4.859629 7 N 5.852006 4.488653 6.283562 2.841004 1.350219 8 N 7.008567 4.512194 5.880199 4.799378 2.183541 9 N 9.328326 12.825384 15.687274 9.476285 11.224935 10 C 3.786438 2.865811 5.650541 1.406505 2.456043 11 C 2.829497 3.118853 6.345016 2.384974 3.809212 12 C 3.543199 2.884117 6.361623 2.398289 1.445177 13 C 4.970136 2.361523 4.124132 2.411466 2.822464 14 C 3.954047 4.139959 6.358169 2.807711 4.993381 15 C 1.743189 4.157718 7.805929 2.977004 4.291000 16 C 5.210342 1.351913 3.580603 3.719901 3.282783 17 C 6.197077 3.606221 3.605042 2.741977 3.624113 18 C 2.533413 6.252154 9.921764 4.310581 5.665600 19 C 6.521201 2.334039 2.340068 4.850458 4.315334 20 C 7.351730 4.101246 2.350015 4.127339 4.583240 21 C 5.785873 3.400072 5.780842 4.212658 1.338818 22 C 1.710243 5.996836 10.106198 5.028940 5.791930 23 C 7.462528 3.583495 1.340296 4.976955 4.846705 24 C 3.971303 7.626658 11.067160 5.110729 6.667375 25 C 6.971862 4.997460 6.157333 4.056983 2.084033 26 C 4.692077 8.702163 12.365381 6.453573 7.744259 27 C 4.963275 8.061895 11.001155 4.868399 6.839232 28 C 6.063137 9.975451 13.460104 7.382270 8.797235 29 C 6.277399 9.420188 12.212821 6.039035 8.009026 30 C 6.748278 10.302331 13.394779 7.207568 8.919345 31 C 8.171020 11.690728 14.647367 8.436546 10.174482 32 H 2.788260 2.391656 6.061374 3.296074 4.032764 33 H 3.236389 3.872145 7.397184 2.524852 2.072510 34 H 3.184863 2.297673 6.429435 3.339645 2.055364 35 H 4.387097 4.973715 6.909546 2.511033 5.181749 36 H 4.820559 3.958820 5.425069 3.093387 5.111905 37 H 3.909420 4.666617 7.042112 3.831606 5.900306 38 H 5.131328 4.526883 6.302202 0.971618 2.522099 39 H 6.390613 4.478994 4.486488 2.329597 3.891830 40 H 6.939263 2.573523 2.603335 5.817727 4.983280 41 H 8.299054 5.180616 2.589144 4.749585 5.407655 42 H 5.648280 2.991848 5.848648 4.864018 2.123768 43 H 2.442404 6.800323 11.063268 6.058200 6.587251 44 H 7.925028 5.990685 6.566248 4.655478 3.121626 45 H 4.420938 8.664461 12.603225 6.927708 7.920836 46 H 4.892843 7.454131 10.083409 3.980982 6.238941 47 H 6.759890 10.823919 14.448720 8.405744 9.670093 48 H 7.098052 9.902913 12.329506 6.221250 8.367784 6 7 8 9 10 6 N 0.000000 7 N 5.204603 0.000000 8 N 7.029277 2.251451 0.000000 9 N 7.589787 10.929760 13.017176 0.000000 10 C 3.206505 2.955252 4.401995 10.345348 0.000000 11 C 2.479903 4.452430 5.824903 10.010621 1.553470 12 C 3.579148 2.420420 3.594076 10.434262 1.543458 13 C 4.636363 3.280798 4.147259 11.761375 1.526422 14 C 2.980847 5.377152 6.881318 10.012654 2.539450 15 C 1.295314 4.924712 6.456565 8.845566 2.526196 16 C 5.505578 4.074071 4.245917 12.878037 2.557919 17 C 5.434306 3.597805 4.517274 12.114582 2.540626 18 C 1.375832 6.065474 7.817606 6.845011 4.390068 19 C 6.827076 4.960098 4.705837 14.160820 3.846155 20 C 6.769092 4.564901 4.953120 13.458423 3.829779 21 C 6.084162 2.197318 1.321159 12.486345 3.520832 22 C 2.309397 6.452822 7.903247 7.752071 4.739287 23 C 7.345302 5.140042 5.021100 14.398207 4.310249 24 C 2.448620 6.839856 8.752332 5.378740 5.506445 25 C 6.510224 1.320293 1.352130 12.080282 4.057653 26 C 3.734683 7.966493 9.785583 4.820146 6.773431 27 C 2.820812 6.752664 8.847746 4.820412 5.596251 28 C 4.865487 8.866532 10.774117 3.501953 7.878151 29 C 4.202281 7.789447 9.926783 3.501659 6.887876 30 C 5.056262 8.790736 10.842711 2.586243 7.931842 31 C 6.448703 9.944425 12.022027 1.159586 9.251706 32 H 3.318630 4.916727 5.905592 10.905243 2.132782 33 H 3.019148 2.715387 4.195969 9.467113 2.150700 34 H 3.978872 3.295434 3.911176 11.036007 2.194126 35 H 2.728380 5.317760 7.084803 9.208626 2.809905 36 H 4.013555 5.452101 6.765662 10.960595 2.750907 37 H 3.219049 6.383894 7.831053 10.050987 3.485432 38 H 3.790803 2.022645 4.123565 9.719045 1.926988 39 H 5.191963 3.546495 4.890374 11.396058 2.708411 40 H 7.568949 5.763610 5.188129 15.011819 4.704352 41 H 7.498669 5.171950 5.591891 13.846735 4.699460 42 H 6.387723 3.221642 2.148695 13.043313 3.915948 43 H 3.348770 7.282153 8.627443 7.722167 5.747029 44 H 7.240173 2.096561 2.144317 12.328320 4.891199 45 H 4.095043 8.302626 9.955732 5.620064 7.044254 46 H 2.439311 6.070722 8.223488 5.636787 4.841428 47 H 5.828650 9.780372 11.619040 3.483948 8.844176 48 H 4.828813 7.990375 10.192852 3.483506 7.232041 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516148 2.524379 0.000000 14 C 1.526015 3.890904 3.053869 0.000000 15 C 1.500173 2.876673 3.848338 2.482304 0.000000 16 C 3.166211 3.065171 1.390071 3.838199 4.484120 17 C 3.538678 3.648952 1.392209 3.573294 4.871562 18 C 3.660040 4.401512 5.861300 4.259342 2.213818 19 C 4.436959 4.368954 2.443201 4.849408 5.816465 20 C 4.712735 4.803819 2.431764 4.633093 6.126478 21 C 4.793301 2.523224 3.432258 5.994423 5.377186 22 C 3.901907 4.474043 6.137318 4.769762 2.429245 23 C 5.049989 5.066195 2.783843 5.155516 6.497263 24 C 4.920035 5.545482 6.994393 5.290160 3.574139 25 C 5.581892 3.464106 3.998206 6.491668 6.157274 26 C 6.148229 6.642043 8.275872 6.582619 4.716052 27 C 5.194220 5.858344 7.019200 5.293105 4.109438 28 C 7.334993 7.787872 9.378123 7.641136 5.960170 29 C 6.552635 7.128873 8.285220 6.557616 5.491145 30 C 7.512740 8.004982 9.386597 7.634171 6.288138 31 C 8.884453 9.334613 10.684512 8.932049 7.696547 32 H 1.090399 2.801880 2.632331 2.152491 2.108864 33 H 2.847037 1.088493 3.444000 4.169685 2.625809 34 H 2.715827 1.085470 2.893236 4.193723 3.015666 35 H 2.153325 4.161704 3.516803 1.086999 2.720663 36 H 2.163783 4.222156 2.678460 1.088682 3.432408 37 H 2.157582 4.687468 3.994213 1.088447 2.727142 38 H 3.217930 2.428216 2.676498 3.756503 3.736844 39 H 3.718746 3.897135 2.125242 3.561649 4.885985 40 H 5.153798 5.039872 3.415774 5.639978 6.466153 41 H 5.587936 5.716725 3.414003 5.323911 6.974931 42 H 4.944825 2.859055 3.758618 6.230494 5.517223 43 H 4.933332 5.330104 7.130682 5.814599 3.485154 44 H 6.436050 4.443752 4.779768 7.212174 7.011276 45 H 6.334669 6.772648 8.533184 6.911529 4.843302 46 H 4.540588 5.304038 6.188318 4.506092 3.702656 47 H 8.272257 8.666143 10.353220 8.624340 6.853509 48 H 7.012701 7.594188 8.542577 6.864660 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619209 6.743744 0.000000 19 C 1.380356 2.780337 7.973487 0.000000 20 C 2.749484 1.388180 8.081503 2.420999 0.000000 21 C 3.411191 4.181975 6.837464 4.138594 4.803814 22 C 6.632000 7.218707 1.368586 7.986002 8.492541 23 C 2.357765 2.379759 8.595504 1.383266 1.382079 24 C 7.888497 7.715625 1.466494 9.231787 9.083900 25 C 4.525956 4.134935 7.348141 5.119644 4.765490 26 C 9.090184 9.062559 2.502832 10.451128 10.430096 27 C 8.093164 7.501530 2.474532 9.380386 8.865626 28 C 10.282678 10.052190 3.768504 11.633536 11.429613 29 C 9.409099 8.664350 3.750663 10.677779 10.015443 30 C 10.430328 9.878531 4.258800 11.741195 11.246256 31 C 11.773276 11.093266 5.685437 13.068092 12.448814 32 H 2.762543 3.831374 4.305309 3.980930 4.797664 33 H 4.117854 4.453414 3.632016 5.440119 5.703949 34 H 2.948168 4.200645 4.652233 4.234418 5.202576 35 H 4.557088 3.782185 4.045585 5.572184 4.940102 36 H 3.380224 2.937129 5.318564 4.155172 3.786874 37 H 4.559457 4.569072 4.300692 5.513005 5.517435 38 H 3.949045 2.841758 4.896187 4.994364 4.150331 39 H 3.343374 1.079620 6.517735 3.859914 2.142392 40 H 2.146494 3.859172 8.638267 1.078888 3.402966 41 H 3.828962 2.159402 8.837537 3.391557 1.079593 42 H 3.353971 4.695498 7.066767 4.018132 5.210604 43 H 7.544363 8.250338 2.210335 8.890058 9.512600 44 H 5.393430 4.647780 8.085979 5.858479 5.159877 45 H 9.205899 9.448175 2.733119 10.573896 10.793913 46 H 7.340210 6.554577 2.660497 8.578720 7.902892 47 H 11.206771 11.074426 4.640827 12.568406 12.452209 48 H 9.752084 8.752570 4.615230 10.962304 10.065345 21 22 23 24 25 21 C 0.000000 22 C 6.794851 0.000000 23 C 4.761403 8.801246 0.000000 24 C 7.897712 2.531739 9.738486 0.000000 25 C 2.087250 7.657524 5.201908 8.123912 0.000000 26 C 8.912019 3.017552 11.033365 1.399133 9.211108 27 C 8.144789 3.765026 9.693212 1.398743 8.035564 28 C 9.995894 4.397304 12.129998 2.417581 10.092647 29 C 9.315956 4.943854 10.919505 2.418359 9.027986 30 C 10.183207 5.202022 12.082835 2.792498 10.012836 31 C 11.438698 6.605202 13.347836 4.219155 11.126474 32 H 4.767297 4.221139 4.829871 5.677536 5.908266 33 H 3.238136 3.781275 6.088228 4.663565 3.880106 34 H 2.642262 4.407039 5.187306 5.938864 4.126775 35 H 6.316353 4.846942 5.700856 4.826878 6.494390 36 H 5.972332 5.788618 4.296149 6.344586 6.424868 37 H 6.863770 4.692649 5.909358 5.329441 7.510092 38 H 3.744355 5.590733 5.039704 5.600767 3.221236 39 H 4.667706 7.183087 3.362910 7.319399 4.212420 40 H 4.590466 8.503279 2.156440 9.960120 5.817957 41 H 5.634746 9.354097 2.137071 9.741053 5.273042 42 H 1.077113 6.822925 4.896187 8.239763 3.143660 43 H 7.510839 1.076284 9.768625 2.937797 8.441423 44 H 3.128142 8.504660 5.726857 8.733870 1.077067 45 H 8.999076 2.718877 11.276378 2.156665 9.516294 46 H 7.569912 4.027601 8.793625 2.139527 7.358922 47 H 10.825984 5.055031 13.115507 3.397023 10.980409 48 H 9.690873 5.882258 11.071078 3.398115 9.190847 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399028 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446643 1.426657 32 H 6.798886 6.118557 8.060097 7.492987 8.367612 33 H 5.703029 5.019519 6.813366 6.250672 7.053959 34 H 6.926555 6.458866 8.164599 7.770871 8.541732 35 H 6.179484 4.576028 7.105042 5.757890 6.928373 36 H 7.654751 6.269193 8.695749 7.498883 8.631333 37 H 6.517842 5.458080 7.591133 6.698870 7.673565 38 H 6.893550 5.307851 7.760125 6.386356 7.542513 39 H 8.694937 6.927766 9.576784 7.998580 9.270921 40 H 11.122726 10.214115 12.353503 11.538796 12.548557 41 H 11.112806 9.389694 12.037534 10.459804 11.744337 42 H 9.189150 8.640676 10.351839 9.866883 10.664692 43 H 2.907821 4.307814 4.240814 5.305468 5.281128 44 H 9.823852 8.506179 10.604099 9.391027 10.408719 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079579 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399880 2.152195 48 H 3.863375 2.141610 3.400034 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372329 3.318451 0.000000 34 H 9.911803 2.561018 1.772583 0.000000 35 H 8.163822 3.051389 4.246982 4.686940 0.000000 36 H 9.900570 2.502254 4.720185 4.512604 1.770709 37 H 8.970862 2.478025 4.895064 4.821553 1.768282 38 H 8.715543 4.021782 2.545517 3.482430 3.454947 39 H 10.417536 4.279211 4.488036 4.651786 3.449029 40 H 13.901886 4.516216 6.118419 4.701564 6.455081 41 H 12.882415 5.766742 6.551516 6.203978 5.486527 42 H 11.966124 4.685986 3.630047 2.540458 6.708438 43 H 6.613988 5.154433 4.596497 5.166899 5.905072 44 H 11.435167 6.842522 4.767329 5.174757 7.103104 45 H 4.570224 6.834375 5.857750 6.893443 6.666058 46 H 4.584428 5.546684 4.583310 6.002888 3.685556 47 H 2.667837 8.937478 7.673690 8.976853 8.132723 48 H 2.667355 8.015643 6.771088 8.334008 5.953187 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935820 4.793013 0.000000 39 H 3.063006 4.609909 2.380275 0.000000 40 H 4.976360 6.180883 5.966164 4.938723 0.000000 41 H 4.437152 6.202113 4.704957 2.493162 4.286208 42 H 6.206796 6.988933 4.556949 5.337484 4.234664 43 H 6.830249 5.665612 6.565849 8.234535 9.341547 44 H 7.102226 8.264602 3.738049 4.568029 6.585540 45 H 7.990444 6.770996 7.381330 9.192149 11.158467 46 H 5.410944 4.801556 4.454125 5.926725 9.462270 47 H 9.691123 8.522468 8.767281 10.625010 13.251744 48 H 7.718637 7.074553 6.512800 7.983300 11.878985 41 42 43 44 45 41 H 0.000000 42 H 6.127775 0.000000 43 H 10.392978 7.469420 0.000000 44 H 5.467093 4.156406 9.292252 0.000000 45 H 11.550025 9.156996 2.243617 10.206105 0.000000 46 H 8.379806 8.124878 4.776831 7.802195 4.282163 47 H 13.082077 11.137122 4.688182 11.499418 2.448149 48 H 10.403693 10.326705 6.323734 9.446029 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291464 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901095 0.0620185 0.0603138 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3320571145 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2922416350 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3306. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3570 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 218. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3002 807. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000600 -0.000003261 -0.000001976 2 9 0.000000389 -0.000003326 -0.000000867 3 9 0.000000137 0.000000048 -0.000000521 4 8 -0.000000167 0.000001316 0.000000629 5 7 -0.000000672 -0.000001610 0.000003009 6 7 0.000000205 0.000000086 -0.000001298 7 7 -0.000000752 -0.000000140 0.000003818 8 7 -0.000001031 -0.000002344 0.000005257 9 7 -0.000000454 0.000004774 0.000000398 10 6 0.000000037 -0.000000202 -0.000000016 11 6 0.000000447 -0.000000659 -0.000001796 12 6 -0.000000095 -0.000001834 0.000001359 13 6 -0.000000000 -0.000000209 -0.000000144 14 6 0.000000588 0.000001013 -0.000003143 15 6 0.000000509 -0.000000949 -0.000001804 16 6 0.000000224 -0.000001738 -0.000000485 17 6 -0.000000137 0.000001435 0.000000121 18 6 0.000000330 -0.000000661 -0.000001439 19 6 0.000000325 -0.000001679 -0.000000636 20 6 -0.000000088 0.000001529 0.000000013 21 6 -0.000000640 -0.000002848 0.000003653 22 6 0.000000521 -0.000002474 -0.000001623 23 6 0.000000020 -0.000000031 -0.000000470 24 6 0.000000253 0.000000472 -0.000000942 25 6 -0.000000905 -0.000000554 0.000005175 26 6 0.000000142 -0.000000226 -0.000000987 27 6 -0.000000037 0.000002300 -0.000000670 28 6 0.000000013 0.000000797 -0.000000329 29 6 -0.000000431 0.000003392 -0.000000313 30 6 -0.000000185 0.000002746 -0.000000411 31 6 0.000000044 0.000003884 -0.000000054 32 1 0.000000630 -0.000001807 -0.000002394 33 1 -0.000000228 -0.000001625 0.000001690 34 1 0.000000019 -0.000003147 0.000000742 35 1 0.000000396 0.000002185 -0.000002582 36 1 0.000000610 0.000001345 -0.000003169 37 1 0.000000881 0.000000737 -0.000004423 38 1 -0.000000553 0.000001424 0.000001928 39 1 -0.000000273 0.000002633 0.000000491 40 1 0.000000398 -0.000002897 -0.000001011 41 1 -0.000000247 0.000002793 0.000000231 42 1 -0.000000361 -0.000004125 0.000002996 43 1 0.000000604 -0.000003420 -0.000001658 44 1 -0.000001351 0.000000458 0.000006195 45 1 0.000000421 -0.000001621 -0.000001374 46 1 -0.000000006 0.000002851 -0.000000525 47 1 0.000000192 0.000000334 -0.000000677 48 1 -0.000000321 0.000004834 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006195 RMS 0.000001818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000353 RMS 0.000000053 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= 3.87D-11 DEPred=-1.48D-11 R=-2.61D+00 Trust test=-2.61D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00084 0.00213 0.00298 0.00388 0.00644 Eigenvalues --- 0.00796 0.00993 0.01300 0.01438 0.01608 Eigenvalues --- 0.01747 0.01874 0.01953 0.02121 0.02123 Eigenvalues --- 0.02180 0.02186 0.02197 0.02229 0.02234 Eigenvalues --- 0.02243 0.02245 0.02256 0.02279 0.02286 Eigenvalues --- 0.02301 0.02316 0.02320 0.02333 0.02486 Eigenvalues --- 0.02534 0.02554 0.03163 0.03509 0.03996 Eigenvalues --- 0.04939 0.05201 0.05229 0.05390 0.05589 Eigenvalues --- 0.05674 0.05748 0.06024 0.06578 0.06722 Eigenvalues --- 0.07722 0.08280 0.08589 0.09393 0.12633 Eigenvalues --- 0.14757 0.15443 0.15589 0.15986 0.15995 Eigenvalues --- 0.16001 0.16003 0.16005 0.16008 0.16019 Eigenvalues --- 0.16031 0.16055 0.16091 0.16547 0.17253 Eigenvalues --- 0.18207 0.19825 0.20759 0.21856 0.22236 Eigenvalues --- 0.22554 0.22873 0.23154 0.24002 0.24067 Eigenvalues --- 0.24305 0.24423 0.24719 0.24975 0.25095 Eigenvalues --- 0.25233 0.25861 0.26616 0.27293 0.28112 Eigenvalues --- 0.28703 0.29506 0.30060 0.30430 0.32194 Eigenvalues --- 0.32705 0.33264 0.33955 0.34742 0.34961 Eigenvalues --- 0.34996 0.35065 0.35328 0.35531 0.35912 Eigenvalues --- 0.35935 0.35965 0.36006 0.36030 0.36079 Eigenvalues --- 0.36157 0.36336 0.36459 0.36520 0.36911 Eigenvalues --- 0.37632 0.41921 0.42150 0.42569 0.43037 Eigenvalues --- 0.43571 0.45007 0.45505 0.46431 0.46831 Eigenvalues --- 0.47067 0.47477 0.47979 0.48175 0.48387 Eigenvalues --- 0.48633 0.49934 0.50004 0.51716 0.52660 Eigenvalues --- 0.53553 0.53867 0.56164 0.57381 0.62221 Eigenvalues --- 0.65476 0.66894 1.28932 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-4.29750759D-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: 0.42929 0.57071 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002646 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 -0.00000 0.00000 3.29415 R2 3.23189 0.00000 -0.00000 0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 -0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 -0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55154 0.00000 -0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 0.00000 0.00000 -0.00000 0.00000 2.73099 R9 2.53000 -0.00000 0.00000 -0.00000 0.00000 2.53000 R10 2.44779 -0.00000 -0.00000 0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 0.00000 2.59995 R12 2.49499 -0.00000 -0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 -0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 0.00000 0.00000 -0.00000 0.00000 2.55516 R15 2.19130 -0.00000 -0.00000 0.00000 0.00000 2.19130 R16 2.93563 0.00000 0.00000 -0.00000 0.00000 2.93563 R17 2.91671 0.00000 -0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83492 -0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 -0.00000 -0.00000 0.00000 -0.00000 2.06056 R22 2.05695 0.00000 -0.00000 0.00000 0.00000 2.05695 R23 2.05124 -0.00000 -0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 0.00000 0.00000 -0.00000 0.00000 2.63089 R26 2.05413 -0.00000 -0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 -0.00000 -0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 -0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 0.00000 -0.00000 0.00000 0.00000 2.62328 R31 2.04019 -0.00000 -0.00000 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-0.00000 -3.14101 D115 3.13999 0.00000 0.00000 -0.00000 0.00000 3.13999 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D118 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13902 -0.00000 0.00000 0.00000 0.00000 3.13903 D120 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D121 0.00057 -0.00000 -0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 -0.00000 -0.00000 0.00000 -0.00000 3.14076 D123 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 0.00000 0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.603788D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747126 -1.563793 2.599342 2 9 0 -3.557635 -0.956613 1.729434 3 9 0 -6.923139 -0.957265 -1.513383 4 8 0 -0.782906 0.324080 -1.209773 5 7 0 -2.191434 1.985873 0.816337 6 7 0 1.565464 -1.040965 0.233164 7 7 0 -1.983723 2.729465 -0.291371 8 7 0 -3.807483 3.454278 0.812069 9 7 0 8.668230 0.759181 -1.745491 10 6 0 -1.504157 -0.181159 -0.113057 11 6 0 -0.862873 -1.542502 0.272648 12 6 0 -1.381590 0.814050 1.060314 13 6 0 -2.968663 -0.393865 -0.487144 14 6 0 -0.774673 -2.470218 -0.935775 15 6 0 0.493706 -1.360434 0.886703 16 6 0 -3.929639 -0.773776 0.442635 17 6 0 -3.407241 -0.212312 -1.795935 18 6 0 2.658684 -0.932249 1.061395 19 6 0 -5.260514 -0.969845 0.133261 20 6 0 -4.733921 -0.398502 -2.159664 21 6 0 -3.287245 2.421197 1.450469 22 6 0 2.399398 -1.179329 2.382285 23 6 0 -5.637032 -0.774489 -1.183361 24 6 0 3.956218 -0.572929 0.480105 25 6 0 -2.977910 3.597057 -0.246080 26 6 0 5.120882 -0.526491 1.254038 27 6 0 4.038278 -0.268070 -0.882543 28 6 0 6.333154 -0.183558 0.688095 29 6 0 5.245833 0.075477 -1.460236 30 6 0 6.401973 0.119891 -0.675893 31 6 0 7.652159 0.472738 -1.265709 32 1 0 -1.515931 -1.984393 1.025788 33 1 0 -0.339396 1.116149 1.146243 34 1 0 -1.705971 0.376727 1.999340 35 1 0 -0.102078 -2.047195 -1.677553 36 1 0 -1.756510 -2.606816 -1.385847 37 1 0 -0.393726 -3.443811 -0.632936 38 1 0 -1.027711 1.259992 -1.300224 39 1 0 -2.679618 0.076289 -2.539475 40 1 0 -5.971671 -1.260254 0.890833 41 1 0 -5.066812 -0.256789 -3.176828 42 1 0 -3.654515 1.967372 2.355636 43 1 0 3.074135 -1.158236 3.220541 44 1 0 -3.100047 4.356492 -1.000013 45 1 0 5.085374 -0.764328 2.307556 46 1 0 3.139040 -0.303989 -1.478841 47 1 0 7.227465 -0.151334 1.293103 48 1 0 5.300240 0.310016 -2.513421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433551 0.000000 3 F 8.724411 4.673594 0.000000 4 O 4.518232 4.240075 6.279847 0.000000 5 N 4.941089 3.370233 6.039759 2.975000 0.000000 6 N 2.557699 5.337798 8.666823 3.075754 4.859642 7 N 5.851993 4.488655 6.283559 2.841004 1.350219 8 N 7.008555 4.512199 5.880200 4.799380 2.183541 9 N 9.328326 12.825398 15.687283 9.476301 11.224973 10 C 3.786431 2.865811 5.650541 1.406505 2.456043 11 C 2.829497 3.118851 6.345016 2.384973 3.809212 12 C 3.543187 2.884119 6.361622 2.398289 1.445177 13 C 4.970133 2.361523 4.124132 2.411467 2.822463 14 C 3.954053 4.139954 6.358167 2.807711 4.993381 15 C 1.743189 4.157720 7.805930 2.977002 4.291001 16 C 5.210340 1.351913 3.580603 3.719902 3.282784 17 C 6.197075 3.606222 3.605042 2.741977 3.624110 18 C 2.533413 6.252159 9.921766 4.310581 5.665609 19 C 6.521201 2.334039 2.340068 4.850459 4.315334 20 C 7.351728 4.101246 2.350015 4.127340 4.583237 21 C 5.785862 3.400078 5.780844 4.212659 1.338818 22 C 1.710243 5.996838 10.106199 5.028935 5.791928 23 C 7.462527 3.583495 1.340296 4.976956 4.846704 24 C 3.971303 7.626665 11.067164 5.110734 6.667393 25 C 6.971850 4.997464 6.157332 4.056985 2.084033 26 C 4.692076 8.702165 12.365380 6.453569 7.744257 27 C 4.963276 8.061912 11.001164 4.868423 6.839281 28 C 6.063137 9.975456 13.460105 7.382270 8.797242 29 C 6.277400 9.420205 12.212832 6.039059 8.009078 30 C 6.748278 10.302342 13.394785 7.207580 8.919377 31 C 8.171020 11.690741 14.647374 8.436561 10.174518 32 H 2.788262 2.391654 6.061376 3.296074 4.032764 33 H 3.236374 3.872146 7.397184 2.524853 2.072510 34 H 3.184855 2.297673 6.429432 3.339645 2.055364 35 H 4.387101 4.973712 6.909542 2.511034 5.181750 36 H 4.820563 3.958814 5.425066 3.093389 5.111904 37 H 3.909429 4.666612 7.042111 3.831606 5.900306 38 H 5.131318 4.526884 6.302201 0.971618 2.522099 39 H 6.390609 4.478994 4.486488 2.329597 3.891826 40 H 6.939263 2.573523 2.603334 5.817727 4.983281 41 H 8.299053 5.180616 2.589144 4.749586 5.407652 42 H 5.648270 2.991856 5.848651 4.864020 2.123768 43 H 2.442404 6.800325 11.063269 6.058194 6.587247 44 H 7.925015 5.990689 6.566247 4.655480 3.121625 45 H 4.420937 8.664457 12.603221 6.927694 7.920812 46 H 4.892846 7.454154 10.083423 3.981022 6.239011 47 H 6.759889 10.823920 14.448719 8.405740 9.670089 48 H 7.098053 9.902936 12.329521 6.221283 8.367853 6 7 8 9 10 6 N 0.000000 7 N 5.204615 0.000000 8 N 7.029289 2.251451 0.000000 9 N 7.589788 10.929803 13.017222 0.000000 10 C 3.206511 2.955251 4.401996 10.345363 0.000000 11 C 2.479903 4.452429 5.824905 10.010622 1.553470 12 C 3.579161 2.420420 3.594076 10.434291 1.543458 13 C 4.636367 3.280796 4.147261 11.761387 1.526422 14 C 2.980843 5.377152 6.881319 10.012645 2.539450 15 C 1.295314 4.924712 6.456567 8.845567 2.526196 16 C 5.505581 4.074071 4.245921 12.878049 2.557919 17 C 5.434309 3.597801 4.517274 12.114592 2.540626 18 C 1.375832 6.065482 7.817615 6.845012 4.390071 19 C 6.827079 4.960097 4.705841 14.160831 3.846155 20 C 6.769094 4.564897 4.953120 13.458433 3.829779 21 C 6.084175 2.197318 1.321159 12.486386 3.520834 22 C 2.309397 6.452819 7.903245 7.752071 4.739285 23 C 7.345305 5.140039 5.021102 14.398217 4.310249 24 C 2.448620 6.839874 8.752351 5.378740 5.506453 25 C 6.510236 1.320293 1.352130 12.080329 4.057654 26 C 3.734684 7.966490 9.785580 4.820146 6.773430 27 C 2.820812 6.752719 8.847800 4.820412 5.596271 28 C 4.865489 8.866539 10.774124 3.501953 7.878153 29 C 4.202281 7.789505 9.926843 3.501660 6.887897 30 C 5.056263 8.790770 10.842748 2.586243 7.931854 31 C 6.448704 9.944465 12.022069 1.159586 9.251720 32 H 3.318629 4.916726 5.905593 10.905242 2.132782 33 H 3.019163 2.715389 4.195968 9.467147 2.150700 34 H 3.978884 3.295434 3.911175 11.036035 2.194126 35 H 2.728376 5.317760 7.084804 9.208619 2.809905 36 H 4.013552 5.452101 6.765663 10.960587 2.750907 37 H 3.219041 6.383894 7.831055 10.050968 3.485432 38 H 3.790811 2.022645 4.123567 9.719071 1.926988 39 H 5.191966 3.546489 4.890372 11.396069 2.708411 40 H 7.568951 5.763610 5.188134 15.011830 4.704352 41 H 7.498671 5.171944 5.591889 13.846743 4.699460 42 H 6.387735 3.221642 2.148695 13.043351 3.915950 43 H 3.348770 7.282148 8.627439 7.722167 5.747027 44 H 7.240185 2.096561 2.144317 12.328371 4.891199 45 H 4.095045 8.302599 9.955704 5.620064 7.044244 46 H 2.439311 6.070802 8.223566 5.636787 4.841460 47 H 5.828651 9.780366 11.619033 3.483948 8.844174 48 H 4.828813 7.990455 10.192934 3.483507 7.232069 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053868 0.000000 15 C 1.500173 2.876675 3.848339 2.482304 0.000000 16 C 3.166210 3.065171 1.390071 3.838195 4.484121 17 C 3.538680 3.648951 1.392209 3.573294 4.871563 18 C 3.660040 4.401520 5.861303 4.259340 2.213818 19 C 4.436959 4.368954 2.443201 4.849404 5.816466 20 C 4.712737 4.803817 2.431764 4.633093 6.126479 21 C 4.793302 2.523224 3.432260 5.994424 5.377188 22 C 3.901907 4.474041 6.137318 4.769764 2.429245 23 C 5.049990 5.066194 2.783843 5.155514 6.497264 24 C 4.920036 5.545498 6.994399 5.290156 3.574140 25 C 5.581893 3.464106 3.998206 6.491668 6.157275 26 C 6.148230 6.642043 8.275872 6.582623 4.716053 27 C 5.194221 5.858383 7.019216 5.293088 4.109439 28 C 7.334994 7.787878 9.378125 7.641137 5.960171 29 C 6.552636 7.128914 8.285237 6.557600 5.491146 30 C 7.512741 8.005007 9.386608 7.634163 6.288139 31 C 8.884454 9.334640 10.684523 8.932041 7.696548 32 H 1.090399 2.801879 2.632333 2.152491 2.108864 33 H 2.847037 1.088493 3.444001 4.169687 2.625811 34 H 2.715827 1.085470 2.893235 4.193723 3.015670 35 H 2.153325 4.161706 3.516801 1.086999 2.720663 36 H 2.163783 4.222156 2.678458 1.088682 3.432408 37 H 2.157582 4.687468 3.994212 1.088447 2.727141 38 H 3.217930 2.428217 2.676497 3.756503 3.736843 39 H 3.718748 3.897134 2.125242 3.561652 4.885985 40 H 5.153798 5.039872 3.415774 5.639974 6.466155 41 H 5.587938 5.716724 3.414003 5.323913 6.974932 42 H 4.944827 2.859055 3.758621 6.230496 5.517227 43 H 4.933332 5.330102 7.130681 5.814601 3.485154 44 H 6.436051 4.443752 4.779768 7.212174 7.011277 45 H 6.334671 6.772630 8.533177 6.911542 4.843303 46 H 4.540588 5.304095 6.188343 4.506065 3.702657 47 H 8.272258 8.666141 10.353219 8.624345 6.853510 48 H 7.012701 7.594241 8.542600 6.864637 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619213 6.743745 0.000000 19 C 1.380356 2.780337 7.973490 0.000000 20 C 2.749484 1.388180 8.081504 2.420999 0.000000 21 C 3.411195 4.181974 6.837474 4.138598 4.803814 22 C 6.632000 7.218706 1.368586 7.986003 8.492540 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888503 7.715629 1.466494 9.231792 9.083904 25 C 4.525959 4.134933 7.348149 5.119646 4.765487 26 C 9.090185 9.062557 2.502832 10.451128 10.430095 27 C 8.093179 7.501544 2.474532 9.380398 8.865637 28 C 10.282681 10.052191 3.768504 11.633539 11.429614 29 C 9.409115 8.664365 3.750664 10.677793 10.015455 30 C 10.430338 9.878540 4.258801 11.741203 11.246264 31 C 11.773287 11.093276 5.685438 13.068102 12.448823 32 H 2.762544 3.831377 4.305309 3.980931 4.797667 33 H 4.117854 4.453414 3.632027 5.440119 5.703949 34 H 2.948167 4.200643 4.652244 4.234416 5.202574 35 H 4.557084 3.782184 4.045584 5.572180 4.940100 36 H 3.380218 2.937131 5.318562 4.155167 3.786875 37 H 4.559454 4.569073 4.300687 5.513002 5.517436 38 H 3.949045 2.841755 4.896190 4.994364 4.150329 39 H 3.343374 1.079620 6.517736 3.859914 2.142392 40 H 2.146494 3.859172 8.638270 1.078888 3.402966 41 H 3.828962 2.159402 8.837537 3.391557 1.079594 42 H 3.353977 4.695499 7.066777 4.018137 5.210606 43 H 7.544363 8.250336 2.210335 8.890059 9.512599 44 H 5.393432 4.647777 8.085986 5.858480 5.159874 45 H 9.205894 9.448168 2.733119 10.573892 10.793907 46 H 7.340232 6.554598 2.660498 8.578738 7.902909 47 H 11.206771 11.074424 4.640827 12.568405 12.452207 48 H 9.752105 8.752591 4.615231 10.962322 10.065363 21 22 23 24 25 21 C 0.000000 22 C 6.794849 0.000000 23 C 4.761404 8.801247 0.000000 24 C 7.897730 2.531738 9.738490 0.000000 25 C 2.087250 7.657520 5.201908 8.123931 0.000000 26 C 8.912017 3.017551 11.033364 1.399133 9.211104 27 C 8.144838 3.765027 9.693223 1.398743 8.035620 28 C 9.995901 4.397303 12.130000 2.417581 10.092653 29 C 9.316009 4.943855 10.919517 2.418359 9.028048 30 C 10.183240 5.202022 12.082842 2.792499 10.012873 31 C 11.438736 6.605202 13.347845 4.219155 11.126517 32 H 4.767298 4.221139 4.829874 5.677536 5.908267 33 H 3.238135 3.781272 6.088227 4.663585 3.880106 34 H 2.642261 4.407041 5.187304 5.938881 4.126775 35 H 6.316355 4.846944 5.700852 4.826874 6.494390 36 H 5.972333 5.788620 4.296146 6.344583 6.424868 37 H 6.863771 4.692652 5.909357 5.329431 7.510093 38 H 3.744356 5.590728 5.039703 5.600778 3.221237 39 H 4.667704 7.183085 3.362910 7.319403 4.212416 40 H 4.590471 8.503281 2.156440 9.960125 5.817960 41 H 5.634744 9.354096 2.137071 9.741056 5.273038 42 H 1.077113 6.822924 4.896191 8.239781 3.143660 43 H 7.510835 1.076284 9.768626 2.937797 8.441417 44 H 3.128142 8.504655 5.726856 8.733889 1.077067 45 H 8.999051 2.718874 11.276373 2.156665 9.516264 46 H 7.569983 4.027603 8.793641 2.139527 7.359004 47 H 10.825978 5.055029 13.115505 3.397024 10.980401 48 H 9.690945 5.882259 11.071094 3.398115 9.190933 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446643 1.426657 32 H 6.798887 6.118556 8.060098 7.492985 8.367612 33 H 5.703028 5.019568 6.813374 6.250721 7.053990 34 H 6.926558 6.458902 8.164607 7.770907 8.541756 35 H 6.179489 4.576011 7.105044 5.757875 6.928367 36 H 7.654754 6.269180 8.695751 7.498869 8.631327 37 H 6.517847 5.458049 7.591133 6.698839 7.673549 38 H 6.893546 5.307889 7.760128 6.386395 7.542535 39 H 8.694934 6.927780 9.576784 7.998595 9.270930 40 H 11.122728 10.214127 12.353506 11.538809 12.548566 41 H 11.112805 9.389704 12.037534 10.459815 11.744343 42 H 9.189149 8.640722 10.351846 9.866932 10.664722 43 H 2.907819 4.307815 4.240812 5.305469 5.281128 44 H 9.823846 8.506237 10.604106 9.391093 10.408758 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140084 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141610 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372362 3.318449 0.000000 34 H 9.911830 2.561016 1.772582 0.000000 35 H 8.163815 3.051389 4.246986 4.686941 0.000000 36 H 9.900563 2.502254 4.720186 4.512602 1.770709 37 H 8.970844 2.478025 4.895066 4.821553 1.768282 38 H 8.715567 4.021781 2.545519 3.482430 3.454947 39 H 10.417546 4.279215 4.488036 4.651784 3.449029 40 H 13.901896 4.516217 6.118419 4.701563 6.455076 41 H 12.882423 5.766745 6.551516 6.203975 5.486525 42 H 11.966159 4.685988 3.630045 2.540457 6.708440 43 H 6.613988 5.154433 4.596492 5.166900 5.905075 44 H 11.435213 6.842523 4.767330 5.174756 7.103104 45 H 4.570223 6.834377 5.857728 6.893430 6.666071 46 H 4.584427 5.546682 4.583380 6.002937 3.685526 47 H 2.667837 8.937479 7.673687 8.976854 8.132730 48 H 2.667356 8.015641 6.771151 8.334055 5.953164 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935821 4.793013 0.000000 39 H 3.063011 4.609913 2.380271 0.000000 40 H 4.976353 6.180879 5.966164 4.938723 0.000000 41 H 4.437155 6.202115 4.704955 2.493162 4.286208 42 H 6.206796 6.988935 4.556951 5.337484 4.234671 43 H 6.830251 5.665616 6.565843 8.234532 9.341550 44 H 7.102227 8.264602 3.738050 4.568024 6.585542 45 H 7.990455 6.771016 7.381312 9.192140 11.158463 46 H 5.410921 4.801508 4.454185 5.926748 9.462286 47 H 9.691129 8.522476 8.767276 10.625006 13.251744 48 H 7.718617 7.074510 6.512855 7.983323 11.879002 41 42 43 44 45 41 H 0.000000 42 H 6.127776 0.000000 43 H 10.392976 7.469418 0.000000 44 H 5.467088 4.156406 9.292246 0.000000 45 H 11.550019 9.156973 2.243611 10.206073 0.000000 46 H 8.379821 8.124942 4.776834 7.802280 4.282164 47 H 13.082074 11.137117 4.688179 11.499409 2.448148 48 H 10.403708 10.326770 6.323736 9.446121 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901100 0.0620183 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3313398763 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2915244035 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3377 493. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2882 1145. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000708 -0.000003235 -0.000002015 2 9 0.000000403 -0.000003329 -0.000000813 3 9 0.000000093 0.000000044 -0.000000539 4 8 -0.000000236 0.000001415 0.000000628 5 7 -0.000000341 -0.000001724 0.000002787 6 7 0.000000358 0.000000146 -0.000001451 7 7 -0.000000915 -0.000000177 0.000004079 8 7 -0.000000996 -0.000002036 0.000004967 9 7 -0.000000483 0.000004755 0.000000419 10 6 -0.000000031 -0.000000241 0.000000028 11 6 0.000000443 -0.000000632 -0.000001869 12 6 -0.000000201 -0.000001774 0.000001327 13 6 0.000000059 -0.000000208 -0.000000139 14 6 0.000000578 0.000001021 -0.000003087 15 6 0.000000334 -0.000001084 -0.000001663 16 6 0.000000253 -0.000001695 -0.000000561 17 6 -0.000000138 0.000001415 0.000000143 18 6 0.000000427 -0.000000666 -0.000001172 19 6 0.000000218 -0.000001677 -0.000000711 20 6 -0.000000102 0.000001527 0.000000027 21 6 -0.000000586 -0.000002891 0.000003637 22 6 0.000000506 -0.000002493 -0.000001759 23 6 0.000000129 -0.000000024 -0.000000390 24 6 0.000000119 0.000000447 -0.000000928 25 6 -0.000001007 -0.000000621 0.000005209 26 6 0.000000212 -0.000000238 -0.000001054 27 6 -0.000000083 0.000002314 -0.000000542 28 6 0.000000055 0.000000819 -0.000000555 29 6 -0.000000277 0.000003452 -0.000000321 30 6 -0.000000217 0.000002665 -0.000000159 31 6 0.000000077 0.000003950 -0.000000095 32 1 0.000000622 -0.000001811 -0.000002369 33 1 -0.000000238 -0.000001639 0.000001646 34 1 0.000000042 -0.000003163 0.000000807 35 1 0.000000412 0.000002203 -0.000002590 36 1 0.000000581 0.000001343 -0.000003186 37 1 0.000000894 0.000000716 -0.000004414 38 1 -0.000000493 0.000001423 0.000001904 39 1 -0.000000275 0.000002611 0.000000471 40 1 0.000000410 -0.000002883 -0.000001012 41 1 -0.000000233 0.000002783 0.000000245 42 1 -0.000000418 -0.000004216 0.000003159 43 1 0.000000553 -0.000003426 -0.000001718 44 1 -0.000001361 0.000000443 0.000006223 45 1 0.000000401 -0.000001665 -0.000001353 46 1 -0.000000076 0.000002881 -0.000000562 47 1 0.000000148 0.000000298 -0.000000723 48 1 -0.000000330 0.000004880 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006223 RMS 0.000001819 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 0.000000050 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= 1.18D-11 DEPred=-1.60D-11 R=-7.37D-01 Trust test=-7.37D-01 RLast= 7.20D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00067 0.00242 0.00369 0.00420 0.00646 Eigenvalues --- 0.00796 0.00991 0.01262 0.01452 0.01609 Eigenvalues --- 0.01742 0.01876 0.01954 0.02121 0.02123 Eigenvalues --- 0.02180 0.02184 0.02196 0.02230 0.02232 Eigenvalues --- 0.02242 0.02245 0.02256 0.02283 0.02287 Eigenvalues --- 0.02300 0.02316 0.02320 0.02333 0.02480 Eigenvalues --- 0.02534 0.02551 0.03182 0.03528 0.03965 Eigenvalues --- 0.04939 0.05213 0.05234 0.05346 0.05588 Eigenvalues --- 0.05674 0.05746 0.06034 0.06556 0.06673 Eigenvalues --- 0.07701 0.08317 0.08637 0.09388 0.12646 Eigenvalues --- 0.14656 0.15450 0.15586 0.15986 0.15995 Eigenvalues --- 0.16001 0.16003 0.16005 0.16008 0.16018 Eigenvalues --- 0.16033 0.16056 0.16091 0.16558 0.17253 Eigenvalues --- 0.18152 0.19857 0.20612 0.21813 0.22203 Eigenvalues --- 0.22458 0.22835 0.23127 0.23947 0.24015 Eigenvalues --- 0.24254 0.24433 0.24720 0.24979 0.25089 Eigenvalues --- 0.25231 0.25859 0.26633 0.27169 0.28001 Eigenvalues --- 0.28694 0.29494 0.30016 0.30282 0.32104 Eigenvalues --- 0.32687 0.33234 0.33902 0.34747 0.34961 Eigenvalues --- 0.34997 0.35059 0.35340 0.35523 0.35910 Eigenvalues --- 0.35939 0.35959 0.36001 0.36032 0.36078 Eigenvalues --- 0.36159 0.36304 0.36476 0.36515 0.36882 Eigenvalues --- 0.37646 0.41829 0.42132 0.42581 0.43045 Eigenvalues --- 0.43571 0.44835 0.45416 0.46381 0.46831 Eigenvalues --- 0.47134 0.47478 0.48037 0.48172 0.48394 Eigenvalues --- 0.48613 0.49909 0.50039 0.51771 0.52527 Eigenvalues --- 0.53563 0.53859 0.56163 0.57361 0.61858 Eigenvalues --- 0.65472 0.66950 1.28894 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-4.37000893D-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: 0.29026 0.70974 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001813 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 -0.00000 0.00000 0.00000 3.29415 R2 3.23189 -0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 -0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 -0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 0.00000 2.55154 R8 2.73099 -0.00000 -0.00000 0.00000 0.00000 2.73099 R9 2.53000 0.00000 -0.00000 0.00000 0.00000 2.53000 R10 2.44779 0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 0.00000 -0.00000 0.00000 -0.00000 2.59995 R12 2.49499 -0.00000 -0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 -0.00000 -0.00000 0.00000 0.00000 2.55516 R15 2.19130 -0.00000 -0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 0.00000 -0.00000 0.00000 0.00000 2.93563 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 -0.00000 0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 -0.00000 0.00000 -0.00000 2.88375 R20 2.83492 0.00000 -0.00000 0.00000 0.00000 2.83492 R21 2.06056 0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 0.00000 -0.00000 0.00000 -0.00000 2.05695 R23 2.05124 0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 -0.00000 -0.00000 0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 -0.00000 0.00000 0.00000 2.63089 R26 2.05413 0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 0.00000 0.00000 -0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 -0.00000 -0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 -0.00000 0.00000 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0.00000 1.85396 A18 1.92373 -0.00000 0.00000 -0.00000 -0.00000 1.92373 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.88394 -0.00000 -0.00000 0.00000 0.00000 1.88394 A21 1.92835 -0.00000 -0.00000 -0.00000 -0.00000 1.92835 A22 1.90162 0.00000 -0.00000 -0.00000 -0.00000 1.90162 A23 1.88101 0.00000 0.00000 -0.00000 -0.00000 1.88101 A24 1.89125 0.00000 -0.00000 0.00000 0.00000 1.89126 A25 1.95427 0.00000 0.00000 -0.00000 -0.00000 1.95427 A26 1.90673 -0.00000 0.00000 -0.00000 0.00000 1.90673 A27 2.13819 -0.00000 -0.00000 -0.00000 -0.00000 2.13819 A28 2.11118 0.00000 0.00000 -0.00000 -0.00000 2.11118 A29 2.03382 0.00000 -0.00000 0.00000 0.00000 2.03382 A30 1.91725 -0.00000 -0.00000 0.00000 0.00000 1.91725 A31 1.93000 -0.00000 0.00000 -0.00000 0.00000 1.93000 A32 1.92164 -0.00000 0.00000 -0.00000 -0.00000 1.92164 A33 1.90154 0.00000 -0.00000 0.00000 0.00000 1.90154 A34 1.89801 0.00000 0.00000 -0.00000 -0.00000 1.89801 A35 1.89487 0.00000 -0.00000 -0.00000 -0.00000 1.89487 A36 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0.00000 0.00000 1.92590 A55 2.14138 0.00000 -0.00000 0.00000 0.00000 2.14138 A56 2.21589 0.00000 0.00000 -0.00000 -0.00000 2.21589 A57 1.92422 0.00000 -0.00000 0.00000 0.00000 1.92422 A58 2.10740 -0.00000 0.00000 -0.00000 0.00000 2.10740 A59 2.25156 -0.00000 -0.00000 0.00000 -0.00000 2.25156 A60 2.06724 -0.00000 0.00000 0.00000 0.00000 2.06724 A61 2.08310 -0.00000 -0.00000 -0.00000 -0.00000 2.08310 A62 2.13285 0.00000 0.00000 -0.00000 0.00000 2.13285 A63 2.12396 0.00000 0.00000 -0.00000 -0.00000 2.12396 A64 2.08457 -0.00000 -0.00000 0.00000 -0.00000 2.08456 A65 2.07466 0.00000 0.00000 0.00000 0.00000 2.07466 A66 2.00363 0.00000 -0.00000 0.00000 0.00000 2.00363 A67 2.12317 -0.00000 0.00000 -0.00000 0.00000 2.12317 A68 2.15637 -0.00000 -0.00000 -0.00000 -0.00000 2.15637 A69 2.10857 0.00000 -0.00000 0.00000 -0.00000 2.10857 A70 2.09974 -0.00000 -0.00000 0.00000 -0.00000 2.09974 A71 2.07486 -0.00000 0.00000 -0.00000 0.00000 2.07486 A72 2.10908 0.00000 -0.00000 0.00000 -0.00000 2.10908 A73 2.07370 0.00000 -0.00000 0.00000 0.00000 2.07370 A74 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A75 2.09040 0.00000 -0.00000 -0.00000 -0.00000 2.09040 A76 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A77 2.09308 -0.00000 -0.00000 -0.00000 -0.00000 2.09308 A78 2.08984 -0.00000 -0.00000 -0.00000 -0.00000 2.08984 A79 2.10072 0.00000 0.00000 0.00000 0.00000 2.10072 A80 2.09262 0.00000 -0.00000 0.00000 -0.00000 2.09262 A81 2.09381 -0.00000 0.00000 -0.00000 0.00000 2.09381 A82 2.09419 0.00000 -0.00000 0.00000 -0.00000 2.09419 A83 2.09518 0.00000 -0.00000 0.00000 0.00000 2.09518 A84 3.14188 -0.00000 -0.00000 -0.00000 -0.00000 3.14188 A85 3.14202 -0.00000 0.00000 -0.00000 -0.00000 3.14202 D1 0.00568 -0.00000 -0.00000 0.00000 -0.00000 0.00568 D2 -3.13061 -0.00000 -0.00000 -0.00000 -0.00000 -3.13061 D3 -0.00497 0.00000 0.00000 -0.00000 -0.00000 -0.00497 D4 3.13808 0.00000 -0.00000 0.00000 -0.00000 3.13808 D5 -2.89022 -0.00000 0.00000 0.00000 0.00000 -2.89022 D6 -0.81325 0.00000 0.00000 0.00000 0.00000 -0.81325 D7 1.30911 0.00000 0.00000 0.00000 0.00000 1.30911 D8 3.02682 -0.00000 -0.00000 -0.00000 -0.00000 3.02681 D9 0.01442 -0.00000 -0.00000 0.00000 -0.00000 0.01442 D10 -1.01124 0.00000 -0.00000 -0.00000 -0.00000 -1.01124 D11 1.06463 -0.00000 -0.00000 -0.00000 -0.00000 1.06462 D12 3.13167 0.00000 -0.00000 -0.00000 -0.00000 3.13166 D13 1.97132 -0.00000 -0.00000 -0.00000 -0.00001 1.97132 D14 -2.23600 -0.00000 -0.00000 -0.00000 -0.00001 -2.23600 D15 -0.16896 -0.00000 -0.00000 -0.00000 -0.00001 -0.16897 D16 -0.02078 0.00000 -0.00000 0.00000 0.00000 -0.02078 D17 3.12736 -0.00000 -0.00000 0.00000 0.00000 3.12736 D18 -3.01616 0.00000 0.00000 0.00000 0.00000 -3.01615 D19 0.13198 0.00000 0.00000 0.00000 0.00000 0.13199 D20 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D21 3.13141 0.00000 0.00000 0.00000 0.00000 3.13141 D22 0.00069 0.00000 0.00000 -0.00000 -0.00000 0.00069 D23 -3.13929 -0.00000 0.00000 -0.00000 -0.00000 -3.13929 D24 -0.00381 0.00000 0.00000 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3.13806 D97 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D98 -0.00090 -0.00000 -0.00000 0.00000 0.00000 -0.00090 D99 -0.00204 -0.00000 -0.00000 0.00000 0.00000 -0.00204 D100 3.14057 -0.00000 -0.00000 0.00000 0.00000 3.14057 D101 -3.13968 -0.00000 0.00000 -0.00000 0.00000 -3.13968 D102 0.00713 0.00000 0.00000 -0.00000 0.00000 0.00713 D103 0.00222 -0.00000 0.00000 -0.00000 0.00000 0.00222 D104 -3.13416 0.00000 0.00000 0.00000 0.00000 -3.13415 D105 3.14051 -0.00000 -0.00000 0.00000 -0.00000 3.14051 D106 0.00050 0.00000 -0.00000 0.00000 -0.00000 0.00050 D107 -0.00138 -0.00000 -0.00000 -0.00000 -0.00000 -0.00138 D108 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D109 -0.00167 0.00000 -0.00000 0.00000 -0.00000 -0.00167 D110 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D111 3.13478 -0.00000 -0.00000 -0.00000 -0.00000 3.13478 D112 -0.00398 -0.00000 -0.00000 -0.00000 -0.00000 -0.00398 D113 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D114 -3.14101 0.00000 0.00000 -0.00000 0.00000 -3.14101 D115 3.13999 -0.00000 -0.00000 0.00000 0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13903 -0.00000 -0.00000 -0.00000 -0.00000 3.13902 D120 -0.00116 -0.00000 -0.00000 0.00000 -0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 -0.00000 0.00000 0.00057 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 -0.00000 -0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.079053D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747130 -1.563765 2.599353 2 9 0 -3.557641 -0.956622 1.729431 3 9 0 -6.923129 -0.957280 -1.513404 4 8 0 -0.782903 0.324090 -1.209760 5 7 0 -2.191448 1.985875 0.816343 6 7 0 1.565467 -1.040961 0.233170 7 7 0 -1.983731 2.729472 -0.291362 8 7 0 -3.807506 3.454272 0.812061 9 7 0 8.668234 0.759154 -1.745509 10 6 0 -1.504158 -0.181153 -0.113048 11 6 0 -0.862870 -1.542494 0.272659 12 6 0 -1.381602 0.814056 1.060324 13 6 0 -2.968661 -0.393864 -0.487143 14 6 0 -0.774668 -2.470211 -0.935763 15 6 0 0.493709 -1.360421 0.886713 16 6 0 -3.929640 -0.773783 0.442630 17 6 0 -3.407234 -0.212309 -1.795936 18 6 0 2.658688 -0.932240 1.061399 19 6 0 -5.260512 -0.969857 0.133249 20 6 0 -4.733910 -0.398503 -2.159672 21 6 0 -3.287268 2.421192 1.450464 22 6 0 2.399403 -1.179307 2.382292 23 6 0 -5.637024 -0.774499 -1.183375 24 6 0 3.956222 -0.572928 0.480104 25 6 0 -2.977923 3.597058 -0.246079 26 6 0 5.120893 -0.526516 1.254029 27 6 0 4.038276 -0.268053 -0.882541 28 6 0 6.333165 -0.183589 0.688082 29 6 0 5.245831 0.075487 -1.460239 30 6 0 6.401977 0.119877 -0.675903 31 6 0 7.652164 0.472717 -1.265724 32 1 0 -1.515926 -1.984386 1.025799 33 1 0 -0.339409 1.116159 1.146260 34 1 0 -1.705987 0.376730 1.999348 35 1 0 -0.102076 -2.047187 -1.677543 36 1 0 -1.756505 -2.606814 -1.385834 37 1 0 -0.393717 -3.443802 -0.632923 38 1 0 -1.027710 1.260001 -1.300211 39 1 0 -2.679608 0.076298 -2.539471 40 1 0 -5.971672 -1.260273 0.890817 41 1 0 -5.066798 -0.256788 -3.176837 42 1 0 -3.654545 1.967363 2.355626 43 1 0 3.074140 -1.158207 3.220547 44 1 0 -3.100057 4.356494 -1.000012 45 1 0 5.085390 -0.764369 2.307543 46 1 0 3.139033 -0.303953 -1.478832 47 1 0 7.227481 -0.151386 1.293083 48 1 0 5.300233 0.310040 -2.513421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433559 0.000000 3 F 8.724418 4.673594 0.000000 4 O 4.518224 4.240075 6.279848 0.000000 5 N 4.941084 3.370238 6.039759 2.975000 0.000000 6 N 2.557699 5.337804 8.666821 3.075753 4.859654 7 N 5.851984 4.488662 6.283564 2.841004 1.350219 8 N 7.008553 4.512204 5.880193 4.799377 2.183541 9 N 9.328327 12.825409 15.687276 9.476302 11.225000 10 C 3.786428 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118849 6.345016 2.384973 3.809213 12 C 3.543183 2.884121 6.361622 2.398289 1.445177 13 C 4.970134 2.361524 4.124132 2.411467 2.822463 14 C 3.954056 4.139946 6.358160 2.807714 4.993380 15 C 1.743190 4.157724 7.805931 2.976997 4.291005 16 C 5.210345 1.351913 3.580603 3.719902 3.282786 17 C 6.197075 3.606222 3.605042 2.741977 3.624107 18 C 2.533413 6.252169 9.921767 4.310577 5.665622 19 C 6.521208 2.334039 2.340068 4.850459 4.315336 20 C 7.351732 4.101246 2.350015 4.127340 4.583235 21 C 5.785862 3.400081 5.780836 4.212657 1.338818 22 C 1.710243 5.996849 10.106203 5.028927 5.791933 23 C 7.462533 3.583495 1.340296 4.976956 4.846703 24 C 3.971303 7.626676 11.067162 5.110732 6.667412 25 C 6.971843 4.997471 6.157333 4.056983 2.084032 26 C 4.692077 8.702181 12.365383 6.453572 7.744289 27 C 4.963275 8.061916 11.001156 4.868416 6.839288 28 C 6.063137 9.975472 13.460106 7.382274 8.797275 29 C 6.277400 9.420210 12.212822 6.039054 8.009090 30 C 6.748278 10.302353 13.394780 7.207580 8.919401 31 C 8.171021 11.690752 14.647368 8.436562 10.174544 32 H 2.788264 2.391651 6.061381 3.296075 4.032763 33 H 3.236363 3.872147 7.397183 2.524854 2.072510 34 H 3.184857 2.297674 6.429430 3.339645 2.055364 35 H 4.387105 4.973704 6.909530 2.511035 5.181750 36 H 4.820566 3.958800 5.425057 3.093396 5.111903 37 H 3.909435 4.666605 7.042107 3.831608 5.900306 38 H 5.131308 4.526886 6.302202 0.971618 2.522098 39 H 6.390607 4.478994 4.486488 2.329597 3.891821 40 H 6.939272 2.573523 2.603335 5.817727 4.983283 41 H 8.299055 5.180616 2.589144 4.749586 5.407648 42 H 5.648275 2.991855 5.848638 4.864017 2.123768 43 H 2.442404 6.800338 11.063275 6.058185 6.587251 44 H 7.925007 5.990696 6.566250 4.655478 3.121625 45 H 4.420938 8.664477 12.603229 6.927700 7.920852 46 H 4.892844 7.454152 10.083409 3.981007 6.239004 47 H 6.759890 10.823940 14.448723 8.405745 9.670129 48 H 7.098053 9.902937 12.329506 6.221276 8.367857 6 7 8 9 10 6 N 0.000000 7 N 5.204623 0.000000 8 N 7.029301 2.251452 0.000000 9 N 7.589788 10.929824 13.017255 0.000000 10 C 3.206515 2.955253 4.401994 10.345369 0.000000 11 C 2.479903 4.452431 5.824904 10.010621 1.553471 12 C 3.579174 2.420420 3.594076 10.434315 1.543458 13 C 4.636368 3.280799 4.147257 11.761389 1.526422 14 C 2.980838 5.377154 6.881315 10.012636 2.539449 15 C 1.295314 4.924712 6.456570 8.845567 2.526196 16 C 5.505584 4.074077 4.245921 12.878054 2.557919 17 C 5.434307 3.597802 4.517264 12.114587 2.540626 18 C 1.375832 6.065488 7.817629 6.845012 4.390074 19 C 6.827081 4.960103 4.705839 14.160832 3.846155 20 C 6.769092 4.564899 4.953109 13.458424 3.829779 21 C 6.084189 2.197318 1.321159 12.486419 3.520831 22 C 2.309396 6.452816 7.903253 7.752071 4.739285 23 C 7.345304 5.140044 5.021095 14.398212 4.310249 24 C 2.448620 6.839886 8.752372 5.378741 5.506457 25 C 6.510245 1.320293 1.352130 12.080354 4.057654 26 C 3.734683 7.966515 9.785618 4.820146 6.773439 27 C 2.820812 6.752719 8.847806 4.820413 5.596271 28 C 4.865488 8.866565 10.774164 3.501954 7.878162 29 C 4.202281 7.789510 9.926854 3.501660 6.887898 30 C 5.056262 8.790788 10.842775 2.586243 7.931860 31 C 6.448704 9.944485 12.022100 1.159586 9.251726 32 H 3.318629 4.916727 5.905592 10.905241 2.132783 33 H 3.019181 2.715387 4.195969 9.467176 2.150701 34 H 3.978900 3.295434 3.911176 11.036062 2.194125 35 H 2.728372 5.317761 7.084799 9.208611 2.809904 36 H 4.013548 5.452105 6.765656 10.960579 2.750908 37 H 3.219032 6.383896 7.831051 10.050952 3.485432 38 H 3.790812 2.022646 4.123564 9.719078 1.926988 39 H 5.191962 3.546487 4.890361 11.396060 2.708411 40 H 7.568954 5.763617 5.188135 15.011833 4.704352 41 H 7.498667 5.171945 5.591877 13.846730 4.699460 42 H 6.387751 3.221642 2.148695 13.043388 3.915947 43 H 3.348770 7.282143 8.627446 7.722168 5.747026 44 H 7.240191 2.096561 2.144317 12.328394 4.891199 45 H 4.095044 8.302632 9.955752 5.620065 7.044256 46 H 2.439312 6.070787 8.223555 5.636788 4.841453 47 H 5.828650 9.780400 11.619083 3.483949 8.844185 48 H 4.828814 7.990452 10.192935 3.483507 7.232067 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053864 0.000000 15 C 1.500173 2.876679 3.848340 2.482303 0.000000 16 C 3.166209 3.065171 1.390071 3.838187 4.484124 17 C 3.538681 3.648949 1.392209 3.573293 4.871562 18 C 3.660040 4.401533 5.861305 4.259336 2.213818 19 C 4.436958 4.368954 2.443201 4.849396 5.816468 20 C 4.712738 4.803816 2.431764 4.633090 6.126479 21 C 4.793301 2.523224 3.432255 5.994419 5.377193 22 C 3.901908 4.474047 6.137320 4.769764 2.429245 23 C 5.049990 5.066193 2.783843 5.155508 6.497265 24 C 4.920035 5.545516 6.994401 5.290149 3.574140 25 C 5.581893 3.464106 3.998206 6.491667 6.157275 26 C 6.148229 6.642070 8.275878 6.582612 4.716052 27 C 5.194220 5.858392 7.019212 5.293086 4.109438 28 C 7.334993 7.787906 9.378131 7.641125 5.960171 29 C 6.552635 7.128926 8.285233 6.557596 5.491145 30 C 7.512740 8.005028 9.386609 7.634155 6.288139 31 C 8.884453 9.334663 10.684525 8.932032 7.696548 32 H 1.090399 2.801876 2.632336 2.152491 2.108865 33 H 2.847038 1.088493 3.444001 4.169690 2.625814 34 H 2.715828 1.085470 2.893233 4.193722 3.015678 35 H 2.153325 4.161708 3.516794 1.086999 2.720664 36 H 2.163783 4.222155 2.678454 1.088682 3.432408 37 H 2.157582 4.687469 3.994210 1.088447 2.727140 38 H 3.217930 2.428216 2.676498 3.756506 3.736839 39 H 3.718750 3.897132 2.125242 3.561655 4.885984 40 H 5.153797 5.039872 3.415774 5.639964 6.466157 41 H 5.587939 5.716722 3.414003 5.323911 6.974931 42 H 4.944825 2.859055 3.758613 6.230490 5.517234 43 H 4.933333 5.330105 7.130683 5.814602 3.485154 44 H 6.436051 4.443752 4.779770 7.212174 7.011276 45 H 6.334669 6.772663 8.533187 6.911527 4.843302 46 H 4.540588 5.304093 6.188333 4.506069 3.702657 47 H 8.272257 8.666173 10.353227 8.624332 6.853509 48 H 7.012700 7.594248 8.542593 6.864636 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619218 6.743743 0.000000 19 C 1.380356 2.780337 7.973494 0.000000 20 C 2.749484 1.388180 8.081503 2.420999 0.000000 21 C 3.411193 4.181965 6.837491 4.138594 4.803804 22 C 6.632007 7.218705 1.368586 7.986010 8.492541 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888508 7.715626 1.466494 9.231795 9.083900 25 C 4.525962 4.134929 7.348158 5.119650 4.765484 26 C 9.090195 9.062558 2.502832 10.451137 10.430095 27 C 8.093177 7.501534 2.474532 9.380395 8.865627 28 C 10.282691 10.052191 3.768504 11.633546 11.429613 29 C 9.409114 8.664355 3.750663 10.677789 10.015443 30 C 10.430343 9.878535 4.258800 11.741205 11.246256 31 C 11.773292 11.093271 5.685438 13.068104 12.448815 32 H 2.762545 3.831382 4.305309 3.980934 4.797673 33 H 4.117855 4.453413 3.632042 5.440120 5.703948 34 H 2.948166 4.200641 4.652262 4.234415 5.202571 35 H 4.557075 3.782177 4.045581 5.572169 4.940090 36 H 3.380207 2.937132 5.318559 4.155154 3.786873 37 H 4.559449 4.569074 4.300680 5.512996 5.517435 38 H 3.949047 2.841755 4.896188 4.994365 4.150329 39 H 3.343374 1.079620 6.517731 3.859914 2.142392 40 H 2.146494 3.859172 8.638276 1.078888 3.402966 41 H 3.828962 2.159402 8.837534 3.391557 1.079594 42 H 3.353970 4.695487 7.066798 4.018128 5.210592 43 H 7.544371 8.250336 2.210335 8.890068 9.512600 44 H 5.393437 4.647775 8.085992 5.858486 5.159873 45 H 9.205908 9.448173 2.733119 10.573905 10.793911 46 H 7.340224 6.554584 2.660498 8.578729 7.902893 47 H 11.206783 11.074426 4.640827 12.568416 12.452207 48 H 9.752100 8.752577 4.615231 10.962314 10.065347 21 22 23 24 25 21 C 0.000000 22 C 6.794861 0.000000 23 C 4.761397 8.801251 0.000000 24 C 7.897753 2.531739 9.738489 0.000000 25 C 2.087250 7.657521 5.201908 8.123945 0.000000 26 C 8.912056 3.017552 11.033368 1.399133 9.211134 27 C 8.144848 3.765026 9.693215 1.398743 8.035621 28 C 9.995942 4.397304 12.130002 2.417581 10.092685 29 C 9.316024 4.943855 10.919509 2.418359 9.028054 30 C 10.183269 5.202022 12.082839 2.792499 10.012894 31 C 11.438768 6.605202 13.347841 4.219155 11.126541 32 H 4.767296 4.221141 4.829878 5.677535 5.908267 33 H 3.238136 3.781274 6.088227 4.663607 3.880106 34 H 2.642262 4.407054 5.187302 5.938903 4.126775 35 H 6.316351 4.846944 5.700841 4.826869 6.494388 36 H 5.972325 5.788620 4.296138 6.344577 6.424868 37 H 6.863768 4.692652 5.909353 5.329420 7.510092 38 H 3.744353 5.590721 5.039704 5.600780 3.221235 39 H 4.667694 7.183081 3.362910 7.319397 4.212409 40 H 4.590469 8.503290 2.156440 9.960131 5.817966 41 H 5.634733 9.354096 2.137071 9.741049 5.273032 42 H 1.077113 6.822942 4.896178 8.239808 3.143660 43 H 7.510846 1.076284 9.768631 2.937797 8.441416 44 H 3.128142 8.504653 5.726859 8.733900 1.077067 45 H 8.999099 2.718876 11.276381 2.156665 9.516304 46 H 7.569977 4.027602 8.793628 2.139527 7.358989 47 H 10.826028 5.055030 13.115510 3.397024 10.980442 48 H 9.690951 5.882259 11.071082 3.398115 9.190929 26 27 28 29 30 26 C 0.000000 27 C 2.409107 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798885 6.118556 8.060096 7.492985 8.367611 33 H 5.703060 5.019582 6.813407 6.250739 7.054017 34 H 6.926590 6.458915 8.164640 7.770924 8.541781 35 H 6.179479 4.576009 7.105034 5.757871 6.928359 36 H 7.654744 6.269178 8.695740 7.498865 8.631320 37 H 6.517827 5.458045 7.591112 6.698832 7.673533 38 H 6.893555 5.307882 7.760138 6.386392 7.542539 39 H 8.694932 6.927767 9.576780 7.998582 9.270921 40 H 11.122738 10.214125 12.353516 11.538807 12.548570 41 H 11.112802 9.389690 12.037529 10.459800 11.744332 42 H 9.189192 8.640735 10.351891 9.866950 10.664756 43 H 2.907821 4.307814 4.240814 5.305468 5.281129 44 H 9.823874 8.506234 10.604135 9.391095 10.408776 45 H 1.080614 3.394026 2.125300 3.863584 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372391 3.318445 0.000000 34 H 9.911856 2.561013 1.772582 0.000000 35 H 8.163807 3.051389 4.246992 4.686942 0.000000 36 H 9.900555 2.502253 4.720189 4.512598 1.770709 37 H 8.970828 2.478026 4.895068 4.821553 1.768282 38 H 8.715573 4.021781 2.545519 3.482430 3.454949 39 H 10.417537 4.279220 4.488035 4.651782 3.449026 40 H 13.901900 4.516218 6.118420 4.701562 6.455064 41 H 12.882411 5.766752 6.551515 6.203973 5.486517 42 H 11.966194 4.685984 3.630047 2.540458 6.708435 43 H 6.613988 5.154435 4.596491 5.166912 5.905076 44 H 11.435234 6.842524 4.767329 5.174756 7.103102 45 H 4.570224 6.834375 5.857765 6.893467 6.666059 46 H 4.584428 5.546682 4.583382 6.002940 3.685531 47 H 2.667837 8.937477 7.673725 8.976891 8.132717 48 H 2.667356 8.015641 6.771164 8.334065 5.953163 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935827 4.793015 0.000000 39 H 3.063020 4.609917 2.380270 0.000000 40 H 4.976338 6.180871 5.966166 4.938723 0.000000 41 H 4.437156 6.202116 4.704955 2.493162 4.286208 42 H 6.206785 6.988930 4.556948 5.337472 4.234664 43 H 6.830252 5.665617 6.565833 8.234527 9.341562 44 H 7.102228 8.264602 3.738048 4.568018 6.585550 45 H 7.990442 6.770991 7.381325 9.192141 11.158479 46 H 5.410925 4.801514 4.454168 5.926730 9.462279 47 H 9.691116 8.522451 8.767290 10.625005 13.251758 48 H 7.718616 7.074508 6.512846 7.983306 11.878996 41 42 43 44 45 41 H 0.000000 42 H 6.127761 0.000000 43 H 10.392976 7.469437 0.000000 44 H 5.467084 4.156406 9.292241 0.000000 45 H 11.550020 9.157026 2.243615 10.206110 0.000000 46 H 8.379803 8.124940 4.776832 7.802261 4.282164 47 H 13.082071 11.137171 4.688181 11.499448 2.448148 48 H 10.403689 10.326780 6.323735 9.446113 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901100 0.0620182 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3309805137 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2911650383 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3129. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3312 1614. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3129. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 3314 2778. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000587 -0.000003285 -0.000002026 2 9 0.000000381 -0.000003304 -0.000000817 3 9 0.000000128 0.000000049 -0.000000518 4 8 -0.000000239 0.000001404 0.000000647 5 7 -0.000000424 -0.000001802 0.000003047 6 7 0.000000293 0.000000140 -0.000001321 7 7 -0.000000853 -0.000000200 0.000003883 8 7 -0.000000827 -0.000002156 0.000004994 9 7 -0.000000380 0.000004780 0.000000359 10 6 0.000000037 -0.000000360 0.000000020 11 6 0.000000408 -0.000000531 -0.000001819 12 6 -0.000000178 -0.000001821 0.000001331 13 6 0.000000039 -0.000000177 -0.000000128 14 6 0.000000611 0.000000997 -0.000003078 15 6 0.000000515 -0.000001078 -0.000001779 16 6 0.000000194 -0.000001723 -0.000000532 17 6 -0.000000131 0.000001415 0.000000150 18 6 0.000000262 -0.000000649 -0.000001462 19 6 0.000000273 -0.000001667 -0.000000702 20 6 -0.000000125 0.000001521 0.000000034 21 6 -0.000000622 -0.000002826 0.000003635 22 6 0.000000564 -0.000002522 -0.000001635 23 6 0.000000076 -0.000000022 -0.000000419 24 6 0.000000164 0.000000485 -0.000001009 25 6 -0.000001201 -0.000000444 0.000005228 26 6 0.000000242 -0.000000213 -0.000001060 27 6 -0.000000011 0.000002305 -0.000000541 28 6 0.000000110 0.000000917 -0.000000784 29 6 -0.000000104 0.000003402 -0.000000166 30 6 -0.000000102 0.000002705 -0.000000274 31 6 -0.000000406 0.000003820 0.000000168 32 1 0.000000629 -0.000001793 -0.000002373 33 1 -0.000000253 -0.000001619 0.000001629 34 1 0.000000054 -0.000003167 0.000000787 35 1 0.000000410 0.000002206 -0.000002585 36 1 0.000000583 0.000001340 -0.000003187 37 1 0.000000895 0.000000725 -0.000004421 38 1 -0.000000478 0.000001442 0.000001893 39 1 -0.000000269 0.000002603 0.000000465 40 1 0.000000407 -0.000002879 -0.000001024 41 1 -0.000000235 0.000002785 0.000000241 42 1 -0.000000368 -0.000004191 0.000003092 43 1 0.000000603 -0.000003413 -0.000001661 44 1 -0.000001340 0.000000427 0.000006214 45 1 0.000000387 -0.000001620 -0.000001309 46 1 -0.000000083 0.000002828 -0.000000556 47 1 0.000000112 0.000000345 -0.000000721 48 1 -0.000000333 0.000004824 0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006214 RMS 0.000001816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000037 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= -2.68D-11 DEPred=-1.08D-11 R= 2.49D+00 Trust test= 2.49D+00 RLast= 6.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00084 0.00229 0.00300 0.00390 0.00636 Eigenvalues --- 0.00794 0.00987 0.01282 0.01446 0.01608 Eigenvalues --- 0.01735 0.01874 0.01962 0.02122 0.02124 Eigenvalues --- 0.02180 0.02182 0.02196 0.02227 0.02234 Eigenvalues --- 0.02243 0.02245 0.02256 0.02281 0.02286 Eigenvalues --- 0.02302 0.02316 0.02320 0.02334 0.02480 Eigenvalues --- 0.02539 0.02571 0.03170 0.03508 0.04003 Eigenvalues --- 0.04936 0.05198 0.05232 0.05375 0.05586 Eigenvalues --- 0.05673 0.05747 0.06027 0.06576 0.06676 Eigenvalues --- 0.07632 0.08309 0.08560 0.09398 0.12616 Eigenvalues --- 0.14634 0.15438 0.15590 0.15979 0.15988 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16015 Eigenvalues --- 0.16027 0.16055 0.16090 0.16486 0.17240 Eigenvalues --- 0.18215 0.19819 0.20881 0.21898 0.22186 Eigenvalues --- 0.22619 0.22890 0.23094 0.23914 0.24067 Eigenvalues --- 0.24364 0.24413 0.24726 0.24976 0.25101 Eigenvalues --- 0.25236 0.25853 0.26662 0.27296 0.28103 Eigenvalues --- 0.28724 0.29528 0.30041 0.30428 0.32216 Eigenvalues --- 0.32706 0.33256 0.33958 0.34756 0.34961 Eigenvalues --- 0.34997 0.35062 0.35327 0.35537 0.35887 Eigenvalues --- 0.35936 0.35956 0.36004 0.36032 0.36075 Eigenvalues --- 0.36149 0.36307 0.36458 0.36503 0.36906 Eigenvalues --- 0.37691 0.41829 0.42165 0.42588 0.43035 Eigenvalues --- 0.43572 0.44965 0.45490 0.46421 0.46715 Eigenvalues --- 0.47060 0.47489 0.47897 0.48187 0.48377 Eigenvalues --- 0.48550 0.49778 0.49978 0.51727 0.52704 Eigenvalues --- 0.53539 0.53878 0.56105 0.57410 0.62269 Eigenvalues --- 0.65443 0.66969 1.28800 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-2.78205869D-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: 0.62633 0.37367 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001895 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 -0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 -0.00000 0.00000 -0.00000 3.23189 R3 2.55474 0.00000 -0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 0.00000 -0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 -0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 0.00000 -0.00000 0.00000 0.00000 2.53000 R10 2.44779 -0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 -0.00000 -0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 -0.00000 -0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 -0.00000 -0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 -0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 -0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 -0.00000 -0.00000 0.00000 0.00000 2.05687 R29 2.60849 -0.00000 -0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 0.00000 0.00000 -0.00000 0.00000 2.58625 R33 2.77127 -0.00000 0.00000 -0.00000 0.00000 2.77127 R34 2.61399 -0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 -0.00000 -0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 -0.00000 -0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 0.00000 -0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 -0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 -0.00000 0.00000 -0.00000 0.00000 2.64398 R41 2.64324 -0.00000 -0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 -0.00000 -0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 -0.00000 -0.00000 0.00000 -0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 -0.00000 -0.00000 0.00000 0.00000 2.61161 R46 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 -0.00000 -0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 -0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 -0.00000 -0.00000 0.00000 -0.00000 2.64145 R50 2.04158 -0.00000 -0.00000 0.00000 -0.00000 2.04158 R51 2.69599 -0.00000 -0.00000 0.00000 -0.00000 2.69599 A1 1.56033 -0.00000 0.00000 0.00000 0.00000 1.56033 A2 1.86440 0.00000 -0.00000 -0.00000 -0.00000 1.86440 A3 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A4 1.91285 -0.00000 -0.00000 -0.00000 -0.00000 1.91285 A5 2.26836 0.00000 0.00000 0.00000 0.00000 2.26836 A6 1.95327 -0.00000 -0.00000 -0.00000 -0.00000 1.95327 A7 1.79047 0.00000 0.00000 0.00000 0.00000 1.79047 A8 1.79172 0.00000 0.00000 0.00000 0.00000 1.79172 A9 1.87203 0.00000 0.00000 0.00000 0.00000 1.87204 A10 1.89699 0.00000 -0.00000 -0.00000 -0.00000 1.89699 A11 1.92939 -0.00000 -0.00000 -0.00000 -0.00000 1.92939 A12 1.92145 -0.00000 -0.00000 -0.00000 -0.00000 1.92145 A13 1.91219 0.00000 -0.00000 0.00000 -0.00000 1.91219 A14 1.93088 0.00000 0.00000 0.00000 0.00000 1.93088 A15 1.93906 0.00000 0.00000 0.00000 0.00000 1.93906 A16 1.94826 -0.00000 0.00000 0.00000 0.00000 1.94826 A17 1.85396 0.00000 -0.00000 -0.00000 -0.00000 1.85396 A18 1.92373 0.00000 0.00000 -0.00000 0.00000 1.92373 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.88394 0.00000 -0.00000 -0.00000 -0.00000 1.88394 A21 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A22 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A23 1.88101 -0.00000 0.00000 0.00000 0.00000 1.88101 A24 1.89126 -0.00000 -0.00000 -0.00000 -0.00000 1.89125 A25 1.95427 -0.00000 0.00000 0.00000 0.00000 1.95427 A26 1.90673 0.00000 -0.00000 0.00000 0.00000 1.90673 A27 2.13819 0.00000 0.00000 0.00000 0.00000 2.13819 A28 2.11118 -0.00000 0.00000 -0.00000 -0.00000 2.11118 A29 2.03382 -0.00000 -0.00000 -0.00000 -0.00000 2.03382 A30 1.91725 -0.00000 -0.00000 -0.00000 -0.00000 1.91725 A31 1.93000 0.00000 -0.00000 0.00000 0.00000 1.93000 A32 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A33 1.90154 0.00000 -0.00000 -0.00000 -0.00000 1.90154 A34 1.89801 0.00000 0.00000 0.00000 0.00000 1.89801 A35 1.89487 -0.00000 0.00000 0.00000 0.00000 1.89487 A36 1.98688 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0.00000 1.92590 A55 2.14138 -0.00000 -0.00000 -0.00000 -0.00000 2.14138 A56 2.21589 0.00000 0.00000 0.00000 0.00000 2.21589 A57 1.92422 -0.00000 -0.00000 -0.00000 -0.00000 1.92422 A58 2.10740 0.00000 -0.00000 0.00000 0.00000 2.10740 A59 2.25156 0.00000 0.00000 -0.00000 0.00000 2.25156 A60 2.06724 -0.00000 -0.00000 -0.00000 -0.00000 2.06724 A61 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A62 2.13285 -0.00000 -0.00000 -0.00000 -0.00000 2.13285 A63 2.12396 -0.00000 0.00000 0.00000 0.00000 2.12396 A64 2.08456 0.00000 0.00000 -0.00000 -0.00000 2.08456 A65 2.07466 -0.00000 -0.00000 0.00000 -0.00000 2.07466 A66 2.00363 -0.00000 -0.00000 -0.00000 -0.00000 2.00363 A67 2.12317 -0.00000 -0.00000 -0.00000 -0.00000 2.12317 A68 2.15637 0.00000 0.00000 0.00000 0.00000 2.15637 A69 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A70 2.09974 -0.00000 0.00000 0.00000 0.00000 2.09974 A71 2.07486 0.00000 -0.00000 -0.00000 -0.00000 2.07486 A72 2.10908 -0.00000 0.00000 -0.00000 -0.00000 2.10908 A73 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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 0.000019 0.000004 NO Predicted change in Energy=-5.741569D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747126 -1.563800 2.599344 2 9 0 -3.557635 -0.956606 1.729437 3 9 0 -6.923140 -0.957262 -1.513380 4 8 0 -0.782905 0.324073 -1.209775 5 7 0 -2.191428 1.985873 0.816332 6 7 0 1.565463 -1.040968 0.233167 7 7 0 -1.983716 2.729463 -0.291378 8 7 0 -3.807476 3.454281 0.812058 9 7 0 8.668223 0.759198 -1.745490 10 6 0 -1.504156 -0.181162 -0.113057 11 6 0 -0.862875 -1.542505 0.272651 12 6 0 -1.381587 0.814050 1.060311 13 6 0 -2.968663 -0.393866 -0.487143 14 6 0 -0.774675 -2.470224 -0.935770 15 6 0 0.493705 -1.360438 0.886706 16 6 0 -3.929639 -0.773772 0.442638 17 6 0 -3.407241 -0.212317 -1.795935 18 6 0 2.658683 -0.932253 1.061397 19 6 0 -5.260514 -0.969839 0.133264 20 6 0 -4.733920 -0.398505 -2.159663 21 6 0 -3.287239 2.421200 1.450462 22 6 0 2.399399 -1.179335 2.382287 23 6 0 -5.637032 -0.774487 -1.183359 24 6 0 3.956216 -0.572929 0.480106 25 6 0 -2.977902 3.597056 -0.246090 26 6 0 5.120884 -0.526508 1.254035 27 6 0 4.038271 -0.268051 -0.882538 28 6 0 6.333154 -0.183569 0.688093 29 6 0 5.245825 0.075500 -1.460231 30 6 0 6.401969 0.119899 -0.675892 31 6 0 7.652154 0.472751 -1.265708 32 1 0 -1.515933 -1.984393 1.025791 33 1 0 -0.339392 1.116147 1.146239 34 1 0 -1.705968 0.376729 1.999339 35 1 0 -0.102079 -2.047204 -1.677549 36 1 0 -1.756512 -2.606821 -1.385843 37 1 0 -0.393730 -3.443817 -0.632929 38 1 0 -1.027708 1.259986 -1.300228 39 1 0 -2.679617 0.076280 -2.539476 40 1 0 -5.971672 -1.260245 0.890837 41 1 0 -5.066812 -0.256795 -3.176827 42 1 0 -3.654510 1.967378 2.355630 43 1 0 3.074136 -1.158243 3.220542 44 1 0 -3.100038 4.356489 -1.000025 45 1 0 5.085379 -0.764360 2.307549 46 1 0 3.139031 -0.303959 -1.478832 47 1 0 7.227468 -0.151358 1.293097 48 1 0 5.300229 0.310055 -2.513413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433553 0.000000 3 F 8.724412 4.673594 0.000000 4 O 4.518235 4.240075 6.279847 0.000000 5 N 4.941094 3.370232 6.039760 2.975000 0.000000 6 N 2.557699 5.337797 8.666822 3.075751 4.859637 7 N 5.851998 4.488654 6.283560 2.841003 1.350219 8 N 7.008561 4.512197 5.880198 4.799379 2.183541 9 N 9.328327 12.825393 15.687278 9.476293 11.224958 10 C 3.786434 2.865812 5.650541 1.406505 2.456043 11 C 2.829497 3.118852 6.345016 2.384973 3.809212 12 C 3.543192 2.884118 6.361623 2.398289 1.445177 13 C 4.970135 2.361523 4.124132 2.411467 2.822463 14 C 3.954051 4.139956 6.358168 2.807711 4.993380 15 C 1.743189 4.157720 7.805930 2.977002 4.291001 16 C 5.210342 1.351913 3.580603 3.719902 3.282784 17 C 6.197076 3.606222 3.605042 2.741977 3.624111 18 C 2.533413 6.252159 9.921765 4.310580 5.665606 19 C 6.521202 2.334039 2.340068 4.850459 4.315334 20 C 7.351730 4.101246 2.350015 4.127340 4.583238 21 C 5.785867 3.400076 5.780842 4.212658 1.338818 22 C 1.710243 5.996839 10.106199 5.028936 5.791929 23 C 7.462529 3.583495 1.340296 4.976956 4.846704 24 C 3.971303 7.626663 11.067162 5.110731 6.667386 25 C 6.971855 4.997463 6.157332 4.056984 2.084033 26 C 4.692077 8.702165 12.365380 6.453570 7.744259 27 C 4.963275 8.061905 11.001159 4.868412 6.839261 28 C 6.063137 9.975455 13.460105 7.382269 8.797240 29 C 6.277400 9.420199 12.212826 6.039048 8.009057 30 C 6.748278 10.302339 13.394782 7.207574 8.919364 31 C 8.171020 11.690737 14.647370 8.436554 10.174504 32 H 2.788262 2.391655 6.061376 3.296074 4.032764 33 H 3.236379 3.872146 7.397184 2.524853 2.072510 34 H 3.184859 2.297673 6.429433 3.339645 2.055364 35 H 4.387099 4.973713 6.909543 2.511034 5.181749 36 H 4.820561 3.958816 5.425067 3.093389 5.111904 37 H 3.909426 4.666614 7.042112 3.831606 5.900306 38 H 5.131322 4.526884 6.302201 0.971618 2.522099 39 H 6.390610 4.478994 4.486488 2.329597 3.891828 40 H 6.939265 2.573523 2.603334 5.817727 4.983280 41 H 8.299054 5.180616 2.589144 4.749585 5.407653 42 H 5.648275 2.991852 5.848649 4.864019 2.123768 43 H 2.442404 6.800326 11.063269 6.058195 6.587249 44 H 7.925020 5.990688 6.566247 4.655478 3.121625 45 H 4.420938 8.664461 12.603223 6.927699 7.920823 46 H 4.892844 7.454145 10.083416 3.981004 6.238982 47 H 6.759890 10.823922 14.448720 8.405741 9.670091 48 H 7.098053 9.902927 12.329513 6.221268 8.367824 6 7 8 9 10 6 N 0.000000 7 N 5.204610 0.000000 8 N 7.029285 2.251451 0.000000 9 N 7.589788 10.929785 13.017204 0.000000 10 C 3.206509 2.955251 4.401995 10.345357 0.000000 11 C 2.479903 4.452429 5.824904 10.010622 1.553470 12 C 3.579156 2.420420 3.594076 10.434280 1.543458 13 C 4.636365 3.280797 4.147260 11.761382 1.526422 14 C 2.980844 5.377152 6.881318 10.012648 2.539450 15 C 1.295314 4.924712 6.456566 8.845567 2.526196 16 C 5.505580 4.074071 4.245919 12.878044 2.557919 17 C 5.434307 3.597802 4.517273 12.114587 2.540626 18 C 1.375832 6.065479 7.817612 6.845012 4.390070 19 C 6.827078 4.960097 4.705839 14.160826 3.846155 20 C 6.769093 4.564898 4.953119 13.458427 3.829779 21 C 6.084170 2.197318 1.321159 12.486370 3.520833 22 C 2.309396 6.452820 7.903247 7.752071 4.739286 23 C 7.345304 5.140040 5.021100 14.398212 4.310249 24 C 2.448620 6.839866 8.752344 5.378741 5.506450 25 C 6.510231 1.320293 1.352130 12.080309 4.057654 26 C 3.734683 7.966491 9.785583 4.820146 6.773430 27 C 2.820812 6.752696 8.847778 4.820413 5.596262 28 C 4.865488 8.866536 10.774122 3.501954 7.878152 29 C 4.202281 7.789480 9.926818 3.501660 6.887888 30 C 5.056262 8.790756 10.842733 2.586243 7.931849 31 C 6.448704 9.944449 12.022053 1.159586 9.251714 32 H 3.318630 4.916727 5.905593 10.905243 2.132782 33 H 3.019158 2.715388 4.195969 9.467134 2.150700 34 H 3.978880 3.295434 3.911176 11.036026 2.194126 35 H 2.728377 5.317760 7.084803 9.208621 2.809905 36 H 4.013553 5.452101 6.765662 10.960589 2.750907 37 H 3.219044 6.383894 7.831054 10.050976 3.485432 38 H 3.790807 2.022645 4.123566 9.719060 1.926988 39 H 5.191964 3.546491 4.890372 11.396063 2.708411 40 H 7.568951 5.763610 5.188131 15.011826 4.704352 41 H 7.498670 5.171946 5.591889 13.846737 4.699460 42 H 6.387731 3.221642 2.148695 13.043337 3.915949 43 H 3.348770 7.282150 8.627442 7.722168 5.747028 44 H 7.240179 2.096561 2.144317 12.328349 4.891199 45 H 4.095044 8.302610 9.955717 5.620065 7.044248 46 H 2.439311 6.070768 8.223533 5.636788 4.841447 47 H 5.828650 9.780369 11.619037 3.483949 8.844175 48 H 4.828813 7.990421 10.192900 3.483507 7.232057 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524379 0.000000 14 C 1.526015 3.890904 3.053868 0.000000 15 C 1.500173 2.876674 3.848339 2.482303 0.000000 16 C 3.166211 3.065171 1.390071 3.838197 4.484122 17 C 3.538679 3.648952 1.392209 3.573294 4.871563 18 C 3.660040 4.401517 5.861302 4.259340 2.213818 19 C 4.436959 4.368953 2.443201 4.849406 5.816466 20 C 4.712736 4.803818 2.431764 4.633093 6.126479 21 C 4.793302 2.523224 3.432259 5.994423 5.377188 22 C 3.901907 4.474042 6.137318 4.769763 2.429245 23 C 5.049990 5.066194 2.783843 5.155515 6.497264 24 C 4.920035 5.545492 6.994396 5.290157 3.574140 25 C 5.581893 3.464106 3.998206 6.491668 6.157274 26 C 6.148230 6.642044 8.275872 6.582620 4.716053 27 C 5.194220 5.858368 7.019209 5.293094 4.109438 28 C 7.334994 7.787877 9.378124 7.641136 5.960171 29 C 6.552636 7.128898 8.285229 6.557606 5.491145 30 C 7.512740 8.004998 9.386603 7.634166 6.288139 31 C 8.884453 9.334630 10.684518 8.932044 7.696548 32 H 1.090399 2.801879 2.632333 2.152491 2.108864 33 H 2.847037 1.088493 3.444001 4.169686 2.625810 34 H 2.715827 1.085470 2.893235 4.193723 3.015669 35 H 2.153325 4.161705 3.516802 1.086999 2.720663 36 H 2.163783 4.222156 2.678459 1.088682 3.432408 37 H 2.157582 4.687468 3.994213 1.088447 2.727141 38 H 3.217930 2.428216 2.676497 3.756503 3.736843 39 H 3.718747 3.897134 2.125242 3.561651 4.885985 40 H 5.153799 5.039872 3.415774 5.639976 6.466155 41 H 5.587937 5.716724 3.414003 5.323912 6.974932 42 H 4.944826 2.859055 3.758619 6.230495 5.517226 43 H 4.933332 5.330103 7.130681 5.814600 3.485154 44 H 6.436050 4.443752 4.779768 7.212174 7.011276 45 H 6.334670 6.772639 8.533180 6.911536 4.843302 46 H 4.540588 5.304072 6.188332 4.506075 3.702656 47 H 8.272258 8.666143 10.353220 8.624343 6.853510 48 H 7.012701 7.594220 8.542590 6.864646 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619212 6.743744 0.000000 19 C 1.380356 2.780337 7.973489 0.000000 20 C 2.749484 1.388180 8.081503 2.420999 0.000000 21 C 3.411193 4.181974 6.837471 4.138595 4.803813 22 C 6.632001 7.218707 1.368586 7.986004 8.492540 23 C 2.357765 2.379759 8.595505 1.383266 1.382079 24 C 7.888501 7.715627 1.466494 9.231790 9.083902 25 C 4.525958 4.134933 7.348146 5.119645 4.765488 26 C 9.090185 9.062557 2.502832 10.451129 10.430095 27 C 8.093173 7.501537 2.474532 9.380393 8.865631 28 C 10.282681 10.052190 3.768504 11.633538 11.429613 29 C 9.409108 8.664357 3.750663 10.677787 10.015448 30 C 10.430335 9.878535 4.258800 11.741200 11.246259 31 C 11.773283 11.093271 5.685438 13.068098 12.448818 32 H 2.762544 3.831376 4.305309 3.980932 4.797667 33 H 4.117854 4.453414 3.632023 5.440119 5.703949 34 H 2.948167 4.200644 4.652241 4.234416 5.202574 35 H 4.557086 3.782184 4.045584 5.572182 4.940101 36 H 3.380220 2.937130 5.318563 4.155169 3.786874 37 H 4.559455 4.569073 4.300689 5.513003 5.517435 38 H 3.949045 2.841756 4.896188 4.994364 4.150329 39 H 3.343374 1.079620 6.517735 3.859914 2.142392 40 H 2.146494 3.859172 8.638270 1.078888 3.402966 41 H 3.828962 2.159402 8.837537 3.391557 1.079593 42 H 3.353974 4.695498 7.066775 4.018134 5.210604 43 H 7.544364 8.250337 2.210335 8.890060 9.512599 44 H 5.393431 4.647778 8.085983 5.858479 5.159875 45 H 9.205897 9.448171 2.733119 10.573895 10.793910 46 H 7.340222 6.554588 2.660498 8.578730 7.902900 47 H 11.206772 11.074424 4.640827 12.568406 12.452207 48 H 9.752096 8.752581 4.615231 10.962313 10.065354 21 22 23 24 25 21 C 0.000000 22 C 6.794851 0.000000 23 C 4.761403 8.801247 0.000000 24 C 7.897724 2.531738 9.738488 0.000000 25 C 2.087250 7.657522 5.201907 8.123923 0.000000 26 C 8.912020 3.017551 11.033365 1.399133 9.211106 27 C 8.144819 3.765026 9.693218 1.398743 8.035596 28 C 9.995900 4.397304 12.129999 2.417581 10.092651 29 C 9.315988 4.943855 10.919511 2.418359 9.028022 30 C 10.183227 5.202022 12.082839 2.792499 10.012858 31 C 11.438722 6.605202 13.347840 4.219155 11.126499 32 H 4.767298 4.221139 4.829874 5.677536 5.908267 33 H 3.238135 3.781273 6.088227 4.663578 3.880106 34 H 2.642262 4.407042 5.187305 5.938876 4.126775 35 H 6.316354 4.846943 5.700854 4.826874 6.494390 36 H 5.972332 5.788619 4.296148 6.344583 6.424867 37 H 6.863770 4.692651 5.909358 5.329435 7.510092 38 H 3.744355 5.590730 5.039703 5.600773 3.221236 39 H 4.667704 7.183085 3.362910 7.319400 4.212417 40 H 4.590468 8.503282 2.156440 9.960124 5.817958 41 H 5.634744 9.354097 2.137071 9.741054 5.273039 42 H 1.077113 6.822927 4.896188 8.239775 3.143660 43 H 7.510838 1.076284 9.768626 2.937797 8.441420 44 H 3.128142 8.504657 5.726855 8.733880 1.077067 45 H 8.999063 2.718875 11.276376 2.156665 9.516277 46 H 7.569954 4.027602 8.793633 2.139527 7.358970 47 H 10.825983 5.055030 13.115506 3.397024 10.980405 48 H 9.690915 5.882259 11.071086 3.398115 9.190896 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798886 6.118556 8.060098 7.492986 8.367612 33 H 5.703029 5.019549 6.813372 6.250702 7.053979 34 H 6.926559 6.458889 8.164606 7.770894 8.541748 35 H 6.179486 4.576017 7.105042 5.757880 6.928368 36 H 7.654752 6.269184 8.695749 7.498873 8.631329 37 H 6.517844 5.458061 7.591132 6.698851 7.673555 38 H 6.893547 5.307872 7.760127 6.386378 7.542525 39 H 8.694934 6.927772 9.576782 7.998587 9.270924 40 H 11.122728 10.214122 12.353506 11.538804 12.548563 41 H 11.112804 9.389698 12.037533 10.459809 11.744339 42 H 9.189152 8.640704 10.351845 9.866913 10.664711 43 H 2.907820 4.307815 4.240813 5.305469 5.281129 44 H 9.823848 8.506212 10.604103 9.391064 10.408741 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372350 3.318449 0.000000 34 H 9.911821 2.561017 1.772582 0.000000 35 H 8.163817 3.051389 4.246985 4.686940 0.000000 36 H 9.900565 2.502254 4.720186 4.512602 1.770709 37 H 8.970851 2.478025 4.895065 4.821553 1.768282 38 H 8.715557 4.021781 2.545519 3.482430 3.454947 39 H 10.417540 4.279213 4.488036 4.651785 3.449029 40 H 13.901892 4.516218 6.118419 4.701563 6.455078 41 H 12.882418 5.766745 6.551516 6.203976 5.486526 42 H 11.966146 4.685988 3.630046 2.540457 6.708439 43 H 6.613988 5.154433 4.596494 5.166901 5.905073 44 H 11.435193 6.842523 4.767330 5.174756 7.103103 45 H 4.570224 6.834377 5.857738 6.893437 6.666065 46 H 4.584428 5.546682 4.583352 6.002918 3.685537 47 H 2.667837 8.937479 7.673690 8.976856 8.132726 48 H 2.667356 8.015642 6.771126 8.334036 5.953173 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935820 4.793013 0.000000 39 H 3.063009 4.609911 2.380273 0.000000 40 H 4.976356 6.180881 5.966164 4.938723 0.000000 41 H 4.437154 6.202114 4.704956 2.493162 4.286208 42 H 6.206795 6.988934 4.556949 5.337483 4.234667 43 H 6.830250 5.665614 6.565844 8.234532 9.341551 44 H 7.102226 8.264602 3.738049 4.568025 6.585541 45 H 7.990449 6.771008 7.381319 9.192143 11.158466 46 H 5.410930 4.801527 4.454159 5.926736 9.462279 47 H 9.691126 8.522472 8.767278 10.625007 13.251745 48 H 7.718624 7.074528 6.512831 7.983311 11.878995 41 42 43 44 45 41 H 0.000000 42 H 6.127775 0.000000 43 H 10.392977 7.469421 0.000000 44 H 5.467089 4.156406 9.292248 0.000000 45 H 11.550021 9.156985 2.243614 10.206087 0.000000 46 H 8.379813 8.124916 4.776833 7.802244 4.282164 47 H 13.082074 11.137122 4.688180 11.499412 2.448148 48 H 10.403699 10.326744 6.323735 9.446081 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901097 0.0620184 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3316144620 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2917989863 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2049. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1457 486. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2049. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3413 1350. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000678 -0.000003236 -0.000002009 2 9 0.000000410 -0.000003330 -0.000000834 3 9 0.000000090 0.000000043 -0.000000546 4 8 -0.000000233 0.000001387 0.000000611 5 7 -0.000000680 -0.000001631 0.000003011 6 7 0.000000246 0.000000099 -0.000001424 7 7 -0.000000766 -0.000000143 0.000003953 8 7 -0.000000989 -0.000002252 0.000005178 9 7 -0.000000406 0.000004761 0.000000385 10 6 -0.000000000 -0.000000265 0.000000030 11 6 0.000000443 -0.000000651 -0.000001857 12 6 -0.000000148 -0.000001829 0.000001342 13 6 0.000000035 -0.000000215 -0.000000122 14 6 0.000000578 0.000001028 -0.000003087 15 6 0.000000422 -0.000001014 -0.000001718 16 6 0.000000267 -0.000001698 -0.000000586 17 6 -0.000000113 0.000001427 0.000000162 18 6 0.000000370 -0.000000671 -0.000001298 19 6 0.000000242 -0.000001685 -0.000000698 20 6 -0.000000090 0.000001535 0.000000004 21 6 -0.000000541 -0.000002927 0.000003662 22 6 0.000000473 -0.000002492 -0.000001625 23 6 0.000000101 -0.000000041 -0.000000362 24 6 0.000000202 0.000000479 -0.000000999 25 6 -0.000000977 -0.000000539 0.000005087 26 6 0.000000230 -0.000000222 -0.000001009 27 6 -0.000000014 0.000002324 -0.000000603 28 6 0.000000071 0.000000857 -0.000000635 29 6 -0.000000203 0.000003426 -0.000000243 30 6 -0.000000139 0.000002707 -0.000000301 31 6 -0.000000245 0.000003862 0.000000057 32 1 0.000000627 -0.000001804 -0.000002375 33 1 -0.000000240 -0.000001632 0.000001650 34 1 0.000000037 -0.000003136 0.000000779 35 1 0.000000398 0.000002193 -0.000002583 36 1 0.000000591 0.000001338 -0.000003186 37 1 0.000000890 0.000000724 -0.000004422 38 1 -0.000000504 0.000001432 0.000001900 39 1 -0.000000278 0.000002627 0.000000475 40 1 0.000000417 -0.000002892 -0.000001015 41 1 -0.000000241 0.000002791 0.000000234 42 1 -0.000000370 -0.000004152 0.000003024 43 1 0.000000582 -0.000003422 -0.000001685 44 1 -0.000001361 0.000000471 0.000006194 45 1 0.000000398 -0.000001641 -0.000001342 46 1 -0.000000063 0.000002858 -0.000000550 47 1 0.000000141 0.000000315 -0.000000701 48 1 -0.000000337 0.000004838 0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006194 RMS 0.000001817 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 0.000000025 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= 2.73D-12 DEPred=-5.74D-12 R=-4.75D-01 Trust test=-4.75D-01 RLast= 4.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00078 0.00237 0.00315 0.00381 0.00639 Eigenvalues --- 0.00796 0.00993 0.01292 0.01442 0.01608 Eigenvalues --- 0.01747 0.01873 0.01956 0.02121 0.02124 Eigenvalues --- 0.02180 0.02184 0.02195 0.02229 0.02233 Eigenvalues --- 0.02242 0.02245 0.02256 0.02278 0.02286 Eigenvalues --- 0.02300 0.02316 0.02320 0.02333 0.02486 Eigenvalues --- 0.02535 0.02559 0.03166 0.03516 0.03975 Eigenvalues --- 0.04939 0.05218 0.05237 0.05356 0.05591 Eigenvalues --- 0.05675 0.05747 0.06029 0.06576 0.06701 Eigenvalues --- 0.07732 0.08318 0.08608 0.09396 0.12636 Eigenvalues --- 0.14722 0.15489 0.15575 0.15987 0.15995 Eigenvalues --- 0.16001 0.16003 0.16006 0.16010 0.16020 Eigenvalues --- 0.16035 0.16055 0.16093 0.16568 0.17253 Eigenvalues --- 0.18173 0.19870 0.20584 0.21856 0.22251 Eigenvalues --- 0.22466 0.22869 0.23185 0.23970 0.24082 Eigenvalues --- 0.24268 0.24438 0.24723 0.24975 0.25089 Eigenvalues --- 0.25237 0.25862 0.26630 0.27223 0.28057 Eigenvalues --- 0.28644 0.29503 0.30029 0.30371 0.32068 Eigenvalues --- 0.32686 0.33288 0.33924 0.34754 0.34962 Eigenvalues --- 0.34998 0.35060 0.35344 0.35530 0.35913 Eigenvalues --- 0.35937 0.35962 0.36003 0.36034 0.36080 Eigenvalues --- 0.36160 0.36333 0.36462 0.36522 0.36887 Eigenvalues --- 0.37645 0.41901 0.42096 0.42571 0.43036 Eigenvalues --- 0.43567 0.44896 0.45439 0.46409 0.46882 Eigenvalues --- 0.47082 0.47466 0.47994 0.48172 0.48382 Eigenvalues --- 0.48641 0.49880 0.50092 0.51772 0.52592 Eigenvalues --- 0.53575 0.53837 0.56073 0.57361 0.61910 Eigenvalues --- 0.65468 0.66794 1.28930 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-1.35450564D-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: 0.83978 0.16022 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002638 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 -0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 -0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 -0.00000 -0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 -0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 -0.00000 -0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 -0.00000 -0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 -0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 -0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 -0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 -0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 0.00000 -0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 -0.00000 -0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 -0.00000 -0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 -0.00000 -0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 -0.00000 -0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 0.00000 -0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 -0.00000 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0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D114 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D115 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13903 -0.00000 -0.00000 0.00000 0.00000 3.13903 D120 -0.00116 0.00000 -0.00000 0.00000 0.00000 -0.00116 D121 0.00057 -0.00000 -0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 -0.00000 -0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 -0.00000 -0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-5.629680D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747130 -1.563759 2.599351 2 9 0 -3.557641 -0.956631 1.729428 3 9 0 -6.923128 -0.957280 -1.513407 4 8 0 -0.782904 0.324097 -1.209757 5 7 0 -2.191453 1.985874 0.816350 6 7 0 1.565469 -1.040960 0.233167 7 7 0 -1.983734 2.729475 -0.291352 8 7 0 -3.807515 3.454266 0.812068 9 7 0 8.668241 0.759137 -1.745511 10 6 0 -1.504159 -0.181150 -0.113047 11 6 0 -0.862869 -1.542491 0.272656 12 6 0 -1.381605 0.814056 1.060328 13 6 0 -2.968662 -0.393862 -0.487143 14 6 0 -0.774666 -2.470205 -0.935769 15 6 0 0.493710 -1.360419 0.886710 16 6 0 -3.929640 -0.773787 0.442628 17 6 0 -3.407235 -0.212301 -1.795935 18 6 0 2.658689 -0.932237 1.061397 19 6 0 -5.260511 -0.969862 0.133246 20 6 0 -4.733911 -0.398497 -2.159672 21 6 0 -3.287276 2.421186 1.450469 22 6 0 2.399403 -1.179302 2.382290 23 6 0 -5.637024 -0.774498 -1.183377 24 6 0 3.956224 -0.572928 0.480102 25 6 0 -2.977929 3.597058 -0.246069 26 6 0 5.120890 -0.526494 1.254033 27 6 0 4.038284 -0.268078 -0.882548 28 6 0 6.333163 -0.183572 0.688085 29 6 0 5.245840 0.075458 -1.460246 30 6 0 6.401982 0.119869 -0.675905 31 6 0 7.652169 0.472705 -1.265726 32 1 0 -1.515924 -1.984386 1.025795 33 1 0 -0.339413 1.116160 1.146265 34 1 0 -1.705990 0.376727 1.999351 35 1 0 -0.102075 -2.047177 -1.677548 36 1 0 -1.756503 -2.606808 -1.385840 37 1 0 -0.393713 -3.443796 -0.632932 38 1 0 -1.027711 1.260009 -1.300204 39 1 0 -2.679609 0.076310 -2.539469 40 1 0 -5.971671 -1.260283 0.890812 41 1 0 -5.066798 -0.256778 -3.176836 42 1 0 -3.654554 1.967352 2.355629 43 1 0 3.074140 -1.158201 3.220545 44 1 0 -3.100063 4.356497 -0.999999 45 1 0 5.085383 -0.764325 2.307551 46 1 0 3.139044 -0.303994 -1.478844 47 1 0 7.227476 -0.151351 1.293091 48 1 0 5.300246 0.309991 -2.513432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433557 0.000000 3 F 8.724417 4.673594 0.000000 4 O 4.518220 4.240075 6.279848 0.000000 5 N 4.941079 3.370240 6.039759 2.975000 0.000000 6 N 2.557699 5.337805 8.666822 3.075755 4.859659 7 N 5.851978 4.488665 6.283566 2.841004 1.350219 8 N 7.008548 4.512205 5.880189 4.799376 2.183541 9 N 9.328327 12.825414 15.687280 9.476309 11.225015 10 C 3.786425 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118848 6.345016 2.384973 3.809213 12 C 3.543177 2.884122 6.361621 2.398289 1.445177 13 C 4.970132 2.361524 4.124132 2.411467 2.822463 14 C 3.954059 4.139944 6.358160 2.807714 4.993380 15 C 1.743190 4.157723 7.805932 2.976997 4.291005 16 C 5.210344 1.351913 3.580603 3.719902 3.282787 17 C 6.197074 3.606222 3.605042 2.741977 3.624105 18 C 2.533414 6.252170 9.921767 4.310578 5.665624 19 C 6.521207 2.334039 2.340068 4.850459 4.315337 20 C 7.351730 4.101246 2.350015 4.127340 4.583233 21 C 5.785857 3.400082 5.780832 4.212655 1.338818 22 C 1.710243 5.996848 10.106203 5.028925 5.791931 23 C 7.462532 3.583495 1.340296 4.976956 4.846703 24 C 3.971303 7.626678 11.067164 5.110735 6.667418 25 C 6.971837 4.997473 6.157333 4.056982 2.084033 26 C 4.692077 8.702179 12.365382 6.453569 7.744283 27 C 4.963276 8.061923 11.001161 4.868428 6.839311 28 C 6.063137 9.975471 13.460106 7.382273 8.797274 29 C 6.277400 9.420218 12.212828 6.039066 8.009113 30 C 6.748278 10.302357 13.394783 7.207586 8.919412 31 C 8.171021 11.690757 14.647372 8.436568 10.174557 32 H 2.788265 2.391650 6.061382 3.296075 4.032763 33 H 3.236356 3.872148 7.397183 2.524854 2.072510 34 H 3.184852 2.297676 6.429430 3.339645 2.055364 35 H 4.387107 4.973702 6.909529 2.511035 5.181750 36 H 4.820568 3.958797 5.425056 3.093397 5.111903 37 H 3.909440 4.666603 7.042106 3.831608 5.900306 38 H 5.131302 4.526888 6.302204 0.971618 2.522098 39 H 6.390606 4.478994 4.486488 2.329597 3.891819 40 H 6.939271 2.573523 2.603335 5.817727 4.983285 41 H 8.299054 5.180616 2.589144 4.749586 5.407646 42 H 5.648271 2.991855 5.848632 4.864015 2.123768 43 H 2.442403 6.800337 11.063274 6.058182 6.587247 44 H 7.925001 5.990699 6.566251 4.655477 3.121625 45 H 4.420937 8.664472 12.603226 6.927692 7.920834 46 H 4.892846 7.454163 10.083417 3.981028 6.239039 47 H 6.759889 10.823937 14.448722 8.405741 9.670120 48 H 7.098054 9.902947 12.329514 6.221293 8.367890 6 7 8 9 10 6 N 0.000000 7 N 5.204627 0.000000 8 N 7.029306 2.251452 0.000000 9 N 7.589789 10.929839 13.017274 0.000000 10 C 3.206517 2.955253 4.401992 10.345376 0.000000 11 C 2.479903 4.452431 5.824903 10.010622 1.553471 12 C 3.579179 2.420419 3.594076 10.434326 1.543458 13 C 4.636369 3.280801 4.147254 11.761394 1.526422 14 C 2.980836 5.377154 6.881313 10.012633 2.539449 15 C 1.295314 4.924712 6.456570 8.845567 2.526196 16 C 5.505585 4.074079 4.245920 12.878059 2.557919 17 C 5.434309 3.597802 4.517258 12.114592 2.540626 18 C 1.375833 6.065489 7.817632 6.845012 4.390075 19 C 6.827081 4.960106 4.705838 14.160837 3.846155 20 C 6.769093 4.564899 4.953103 13.458429 3.829779 21 C 6.084193 2.197318 1.321159 12.486436 3.520830 22 C 2.309396 6.452812 7.903251 7.752071 4.739284 23 C 7.345305 5.140046 5.021091 14.398217 4.310249 24 C 2.448620 6.839891 8.752379 5.378741 5.506459 25 C 6.510249 1.320293 1.352131 12.080372 4.057653 26 C 3.734684 7.966507 9.785612 4.820146 6.773437 27 C 2.820812 6.752743 8.847832 4.820413 5.596281 28 C 4.865488 8.866562 10.774163 3.501953 7.878162 29 C 4.202281 7.789535 9.926882 3.501660 6.887908 30 C 5.056263 8.790799 10.842790 2.586243 7.931865 31 C 6.448704 9.944499 12.022117 1.159586 9.251732 32 H 3.318628 4.916728 5.905591 10.905241 2.132783 33 H 3.019187 2.715386 4.195970 9.467189 2.150701 34 H 3.978904 3.295434 3.911176 11.036072 2.194125 35 H 2.728371 5.317762 7.084797 9.208608 2.809904 36 H 4.013547 5.452105 6.765653 10.960576 2.750908 37 H 3.219029 6.383896 7.831050 10.050945 3.485432 38 H 3.790814 2.022645 4.123563 9.719087 1.926988 39 H 5.191964 3.546486 4.890354 11.396066 2.708411 40 H 7.568954 5.763620 5.188135 15.011838 4.704352 41 H 7.498668 5.171945 5.591869 13.846735 4.699460 42 H 6.387756 3.221642 2.148695 13.043405 3.915945 43 H 3.348770 7.282138 8.627444 7.722168 5.747024 44 H 7.240195 2.096561 2.144317 12.328412 4.891199 45 H 4.095045 8.302611 9.955733 5.620064 7.044250 46 H 2.439312 6.070826 8.223593 5.636787 4.841470 47 H 5.828651 9.780389 11.619074 3.483948 8.844182 48 H 4.828814 7.990489 10.192975 3.483507 7.232081 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053863 0.000000 15 C 1.500173 2.876680 3.848340 2.482303 0.000000 16 C 3.166209 3.065172 1.390071 3.838186 4.484124 17 C 3.538682 3.648949 1.392209 3.573294 4.871563 18 C 3.660040 4.401536 5.861305 4.259336 2.213818 19 C 4.436958 4.368954 2.443201 4.849395 5.816468 20 C 4.712738 4.803815 2.431764 4.633091 6.126479 21 C 4.793300 2.523224 3.432252 5.994418 5.377194 22 C 3.901908 4.474045 6.137319 4.769765 2.429245 23 C 5.049990 5.066193 2.783843 5.155507 6.497266 24 C 4.920035 5.545521 6.994403 5.290148 3.574140 25 C 5.581892 3.464105 3.998206 6.491666 6.157275 26 C 6.148230 6.642066 8.275877 6.582615 4.716053 27 C 5.194221 5.858411 7.019220 5.293078 4.109439 28 C 7.334994 7.787906 9.378131 7.641128 5.960171 29 C 6.552636 7.128944 8.285241 6.557588 5.491146 30 C 7.512741 8.005037 9.386613 7.634152 6.288139 31 C 8.884454 9.334673 10.684530 8.932029 7.696549 32 H 1.090399 2.801876 2.632336 2.152491 2.108865 33 H 2.847038 1.088493 3.444000 4.169691 2.625815 34 H 2.715829 1.085470 2.893233 4.193723 3.015679 35 H 2.153325 4.161708 3.516793 1.086999 2.720664 36 H 2.163783 4.222155 2.678453 1.088682 3.432408 37 H 2.157582 4.687469 3.994210 1.088447 2.727140 38 H 3.217930 2.428215 2.676499 3.756506 3.736838 39 H 3.718751 3.897130 2.125242 3.561657 4.885984 40 H 5.153796 5.039873 3.415774 5.639962 6.466157 41 H 5.587940 5.716721 3.414003 5.323912 6.974932 42 H 4.944824 2.859055 3.758609 6.230487 5.517235 43 H 4.933333 5.330103 7.130681 5.814603 3.485154 44 H 6.436050 4.443752 4.779769 7.212173 7.011276 45 H 6.334670 6.772650 8.533182 6.911536 4.843303 46 H 4.540588 5.304121 6.188345 4.506055 3.702657 47 H 8.272258 8.666168 10.353225 8.624336 6.853510 48 H 7.012701 7.594273 8.542605 6.864624 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619219 6.743744 0.000000 19 C 1.380356 2.780337 7.973495 0.000000 20 C 2.749484 1.388180 8.081503 2.420999 0.000000 21 C 3.411191 4.181960 6.837494 4.138591 4.803798 22 C 6.632006 7.218704 1.368586 7.986010 8.492540 23 C 2.357765 2.379759 8.595508 1.383266 1.382079 24 C 7.888510 7.715628 1.466494 9.231797 9.083902 25 C 4.525964 4.134926 7.348159 5.119651 4.765481 26 C 9.090194 9.062557 2.502832 10.451136 10.430094 27 C 8.093184 7.501542 2.474532 9.380401 8.865633 28 C 10.282691 10.052191 3.768504 11.633546 11.429613 29 C 9.409121 8.664363 3.750664 10.677796 10.015450 30 C 10.430347 9.878539 4.258801 11.741209 11.246260 31 C 11.773297 11.093276 5.685438 13.068108 12.448820 32 H 2.762545 3.831384 4.305309 3.980934 4.797674 33 H 4.117855 4.453413 3.632045 5.440120 5.703947 34 H 2.948166 4.200641 4.652265 4.234415 5.202571 35 H 4.557074 3.782177 4.045581 5.572167 4.940090 36 H 3.380205 2.937134 5.318559 4.155152 3.786873 37 H 4.559447 4.569075 4.300679 5.512994 5.517436 38 H 3.949048 2.841756 4.896187 4.994367 4.150330 39 H 3.343374 1.079620 6.517732 3.859914 2.142392 40 H 2.146494 3.859172 8.638277 1.078888 3.402966 41 H 3.828962 2.159402 8.837535 3.391557 1.079594 42 H 3.353966 4.695482 7.066803 4.018124 5.210585 43 H 7.544370 8.250334 2.210335 8.890067 9.512599 44 H 5.393439 4.647772 8.085993 5.858488 5.159871 45 H 9.205904 9.448168 2.733119 10.573901 10.793908 46 H 7.340235 6.554596 2.660498 8.578738 7.902903 47 H 11.206781 11.074424 4.640827 12.568414 12.452206 48 H 9.752111 8.752589 4.615231 10.962323 10.065357 21 22 23 24 25 21 C 0.000000 22 C 6.794860 0.000000 23 C 4.761392 8.801250 0.000000 24 C 7.897761 2.531738 9.738491 0.000000 25 C 2.087250 7.657518 5.201908 8.123951 0.000000 26 C 8.912052 3.017551 11.033367 1.399133 9.211127 27 C 8.144872 3.765027 9.693221 1.398743 8.035647 28 C 9.995942 4.397303 12.130002 2.417581 10.092683 29 C 9.316049 4.943855 10.919515 2.418359 9.028082 30 C 10.183283 5.202022 12.082843 2.792499 10.012908 31 C 11.438783 6.605202 13.347845 4.219156 11.126557 32 H 4.767295 4.221141 4.829879 5.677535 5.908267 33 H 3.238137 3.781271 6.088227 4.663613 3.880105 34 H 2.642262 4.407053 5.187302 5.938908 4.126775 35 H 6.316349 4.846946 5.700840 4.826868 6.494387 36 H 5.972322 5.788620 4.296137 6.344576 6.424867 37 H 6.863766 4.692654 5.909353 5.329417 7.510091 38 H 3.744352 5.590717 5.039706 5.600782 3.221234 39 H 4.667688 7.183080 3.362910 7.319399 4.212404 40 H 4.590468 8.503290 2.156440 9.960132 5.817968 41 H 5.634727 9.354095 2.137071 9.741051 5.273028 42 H 1.077113 6.822942 4.896172 8.239816 3.143660 43 H 7.510845 1.076284 9.768630 2.937797 8.441412 44 H 3.128142 8.504649 5.726859 8.733905 1.077067 45 H 8.999083 2.718875 11.276378 2.156665 9.516283 46 H 7.570012 4.027603 8.793637 2.139527 7.359029 47 H 10.826021 5.055030 13.115509 3.397024 10.980431 48 H 9.690985 5.882259 11.071091 3.398115 9.190970 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798886 6.118555 8.060097 7.492984 8.367611 33 H 5.703055 5.019604 6.813406 6.250760 7.054027 34 H 6.926586 6.458931 8.164639 7.770940 8.541790 35 H 6.179483 4.576001 7.105036 5.757864 6.928357 36 H 7.654748 6.269171 8.695743 7.498859 8.631318 37 H 6.517832 5.458030 7.591115 6.698818 7.673528 38 H 6.893549 5.307899 7.760135 6.386408 7.542546 39 H 8.694930 6.927775 9.576780 7.998591 9.270926 40 H 11.122737 10.214131 12.353516 11.538813 12.548573 41 H 11.112801 9.389696 12.037529 10.459807 11.744336 42 H 9.189190 8.640758 10.351892 9.866974 10.664769 43 H 2.907820 4.307815 4.240813 5.305469 5.281129 44 H 9.823865 8.506261 10.604131 9.391123 10.408789 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141610 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764338 0.000000 33 H 8.372403 3.318445 0.000000 34 H 9.911866 2.561013 1.772582 0.000000 35 H 8.163805 3.051389 4.246993 4.686943 0.000000 36 H 9.900552 2.502253 4.720189 4.512598 1.770709 37 H 8.970821 2.478026 4.895068 4.821554 1.768281 38 H 8.715582 4.021781 2.545518 3.482429 3.454949 39 H 10.417543 4.279222 4.488034 4.651781 3.449027 40 H 13.901903 4.516218 6.118420 4.701563 6.455062 41 H 12.882415 5.766753 6.551514 6.203972 5.486517 42 H 11.966210 4.685983 3.630048 2.540458 6.708433 43 H 6.613988 5.154435 4.596488 5.166910 5.905077 44 H 11.435250 6.842524 4.767328 5.174756 7.103101 45 H 4.570224 6.834377 5.857749 6.893456 6.666067 46 H 4.584428 5.546681 4.583416 6.002964 3.685516 47 H 2.667837 8.937478 7.673718 8.976886 8.132722 48 H 2.667356 8.015640 6.771193 8.334087 5.953152 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935828 4.793015 0.000000 39 H 3.063023 4.609919 2.380270 0.000000 40 H 4.976335 6.180869 5.966168 4.938723 0.000000 41 H 4.437157 6.202117 4.704956 2.493162 4.286208 42 H 6.206781 6.988928 4.556946 5.337467 4.234660 43 H 6.830253 5.665619 6.565828 8.234526 9.341561 44 H 7.102227 8.264602 3.738048 4.568014 6.585553 45 H 7.990449 6.771005 7.381311 9.192137 11.158475 46 H 5.410913 4.801489 4.454197 5.926743 9.462288 47 H 9.691120 8.522458 8.767282 10.625003 13.251756 48 H 7.718607 7.074488 6.512872 7.983318 11.879005 41 42 43 44 45 41 H 0.000000 42 H 6.127754 0.000000 43 H 10.392975 7.469437 0.000000 44 H 5.467081 4.156406 9.292236 0.000000 45 H 11.550017 9.157012 2.243613 10.206088 0.000000 46 H 8.379812 8.124973 4.776834 7.802302 4.282164 47 H 13.082069 11.137166 4.688180 11.499435 2.448148 48 H 10.403698 10.326812 6.323736 9.446157 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901103 0.0620181 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3308406473 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2910251693 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2046. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1329 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2046. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2600 2149. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000493 -0.000003305 -0.000002020 2 9 0.000000378 -0.000003305 -0.000000817 3 9 0.000000152 0.000000053 -0.000000504 4 8 -0.000000211 0.000001380 0.000000632 5 7 -0.000000346 -0.000001857 0.000002974 6 7 0.000000357 0.000000141 -0.000001208 7 7 -0.000000886 -0.000000109 0.000003744 8 7 -0.000000739 -0.000002152 0.000004905 9 7 -0.000000447 0.000004781 0.000000382 10 6 0.000000101 -0.000000346 -0.000000018 11 6 0.000000430 -0.000000544 -0.000001805 12 6 -0.000000115 -0.000001857 0.000001358 13 6 0.000000082 -0.000000148 -0.000000154 14 6 0.000000609 0.000000990 -0.000003089 15 6 0.000000577 -0.000001043 -0.000001805 16 6 0.000000158 -0.000001742 -0.000000406 17 6 -0.000000185 0.000001407 0.000000062 18 6 0.000000220 -0.000000634 -0.000001606 19 6 0.000000246 -0.000001661 -0.000000713 20 6 -0.000000135 0.000001505 0.000000062 21 6 -0.000000788 -0.000002699 0.000003715 22 6 0.000000642 -0.000002505 -0.000001674 23 6 0.000000082 -0.000000004 -0.000000497 24 6 0.000000189 0.000000472 -0.000000946 25 6 -0.000001227 -0.000000500 0.000005360 26 6 0.000000127 -0.000000253 -0.000001079 27 6 -0.000000082 0.000002294 -0.000000469 28 6 0.000000060 0.000000834 -0.000000547 29 6 -0.000000296 0.000003419 -0.000000273 30 6 -0.000000177 0.000002700 -0.000000256 31 6 -0.000000040 0.000003899 0.000000009 32 1 0.000000600 -0.000001802 -0.000002358 33 1 -0.000000236 -0.000001617 0.000001643 34 1 0.000000024 -0.000003183 0.000000807 35 1 0.000000405 0.000002209 -0.000002579 36 1 0.000000577 0.000001340 -0.000003188 37 1 0.000000891 0.000000732 -0.000004418 38 1 -0.000000514 0.000001440 0.000001907 39 1 -0.000000256 0.000002602 0.000000475 40 1 0.000000405 -0.000002876 -0.000001012 41 1 -0.000000226 0.000002779 0.000000258 42 1 -0.000000379 -0.000004224 0.000003126 43 1 0.000000616 -0.000003419 -0.000001653 44 1 -0.000001325 0.000000399 0.000006225 45 1 0.000000401 -0.000001644 -0.000001344 46 1 -0.000000061 0.000002862 -0.000000542 47 1 0.000000168 0.000000321 -0.000000719 48 1 -0.000000318 0.000004873 0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006225 RMS 0.000001819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000051 Search for a local minimum. Step number 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= 3.05D-11 DEPred=-5.63D-12 R=-5.41D+00 Trust test=-5.41D+00 RLast= 5.80D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00076 0.00235 0.00364 0.00419 0.00640 Eigenvalues --- 0.00794 0.00990 0.01268 0.01447 0.01609 Eigenvalues --- 0.01740 0.01876 0.01962 0.02122 0.02125 Eigenvalues --- 0.02180 0.02184 0.02197 0.02230 0.02233 Eigenvalues --- 0.02242 0.02246 0.02256 0.02281 0.02286 Eigenvalues --- 0.02301 0.02316 0.02320 0.02333 0.02480 Eigenvalues --- 0.02538 0.02572 0.03185 0.03524 0.03981 Eigenvalues --- 0.04937 0.05208 0.05233 0.05349 0.05586 Eigenvalues --- 0.05675 0.05746 0.06031 0.06582 0.06679 Eigenvalues --- 0.07672 0.08306 0.08581 0.09385 0.12622 Eigenvalues --- 0.14673 0.15406 0.15590 0.15988 0.15996 Eigenvalues --- 0.16001 0.16002 0.16006 0.16007 0.16017 Eigenvalues --- 0.16029 0.16054 0.16091 0.16538 0.17255 Eigenvalues --- 0.18197 0.19837 0.20714 0.21849 0.22183 Eigenvalues --- 0.22526 0.22838 0.23113 0.23965 0.24027 Eigenvalues --- 0.24274 0.24432 0.24725 0.24975 0.25098 Eigenvalues --- 0.25235 0.25856 0.26661 0.27218 0.28059 Eigenvalues --- 0.28628 0.29510 0.30092 0.30313 0.32245 Eigenvalues --- 0.32658 0.33261 0.33962 0.34743 0.34961 Eigenvalues --- 0.34998 0.35060 0.35332 0.35539 0.35911 Eigenvalues --- 0.35936 0.35962 0.36003 0.36030 0.36077 Eigenvalues --- 0.36156 0.36304 0.36466 0.36520 0.36883 Eigenvalues --- 0.37632 0.41834 0.42110 0.42556 0.43047 Eigenvalues --- 0.43569 0.44921 0.45451 0.46407 0.46863 Eigenvalues --- 0.47103 0.47481 0.47998 0.48195 0.48393 Eigenvalues --- 0.48603 0.49872 0.49976 0.51754 0.52615 Eigenvalues --- 0.53545 0.53862 0.56116 0.57375 0.62086 Eigenvalues --- 0.65441 0.66880 1.28877 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-4.33948444D-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= 7.61035517D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006184 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55475 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 -0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 -0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 -0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 -0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 -0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 -0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 -0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 -0.00000 0.00000 0.00000 0.00000 1.86440 A3 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A4 1.91285 -0.00000 0.00000 -0.00000 -0.00000 1.91285 A5 2.26836 0.00000 0.00000 -0.00000 -0.00000 2.26836 A6 1.95327 0.00000 0.00000 -0.00000 -0.00000 1.95327 A7 1.79047 -0.00000 0.00000 0.00000 0.00000 1.79047 A8 1.79172 0.00000 0.00000 0.00000 0.00000 1.79172 A9 1.87203 -0.00000 0.00000 0.00000 0.00000 1.87204 A10 1.89699 -0.00000 0.00000 -0.00000 -0.00000 1.89699 A11 1.92939 0.00000 0.00000 -0.00000 -0.00000 1.92939 A12 1.92145 0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91219 0.00000 0.00000 -0.00000 -0.00000 1.91218 A14 1.93088 -0.00000 0.00000 0.00000 0.00000 1.93088 A15 1.93906 -0.00000 0.00000 0.00000 0.00000 1.93906 A16 1.94826 0.00000 0.00000 -0.00000 -0.00000 1.94826 A17 1.85396 0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92373 0.00000 0.00000 -0.00000 -0.00000 1.92373 A19 1.91261 0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.88394 -0.00000 0.00000 0.00000 0.00000 1.88394 A21 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A22 1.90162 0.00000 0.00000 -0.00000 -0.00000 1.90162 A23 1.88101 0.00000 0.00000 0.00000 0.00000 1.88101 A24 1.89126 -0.00000 0.00000 -0.00000 -0.00000 1.89125 A25 1.95427 0.00000 0.00000 0.00000 0.00000 1.95428 A26 1.90673 0.00000 0.00000 0.00000 0.00000 1.90673 A27 2.13819 0.00000 0.00000 0.00000 0.00000 2.13819 A28 2.11118 -0.00000 0.00000 0.00000 0.00000 2.11118 A29 2.03382 -0.00000 0.00000 -0.00000 -0.00000 2.03382 A30 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A31 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 A32 1.92164 -0.00000 0.00000 -0.00000 -0.00000 1.92164 A33 1.90154 0.00000 0.00000 -0.00000 -0.00000 1.90154 A34 1.89801 0.00000 0.00000 0.00000 0.00000 1.89801 A35 1.89487 0.00000 0.00000 -0.00000 -0.00000 1.89487 A36 1.98688 0.00000 0.00000 0.00000 0.00000 1.98688 A37 2.11701 -0.00000 0.00000 0.00000 0.00000 2.11701 A38 2.17928 0.00000 0.00000 -0.00000 -0.00000 2.17928 A39 2.07532 0.00000 0.00000 -0.00000 -0.00000 2.07532 A40 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 A41 2.15969 -0.00000 0.00000 0.00000 0.00000 2.15969 A42 2.12927 0.00000 0.00000 -0.00000 -0.00000 2.12927 A43 2.06007 -0.00000 0.00000 -0.00000 -0.00000 2.06007 A44 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A45 2.00006 0.00000 0.00000 0.00000 0.00000 2.00006 A46 2.07577 0.00000 0.00000 -0.00000 -0.00000 2.07577 A47 2.20735 -0.00000 0.00000 0.00000 0.00000 2.20735 A48 2.04396 0.00000 0.00000 -0.00000 -0.00000 2.04396 A49 2.11342 -0.00000 0.00000 0.00000 0.00000 2.11342 A50 2.12580 -0.00000 0.00000 0.00000 0.00000 2.12580 A51 2.06677 0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12228 -0.00000 0.00000 -0.00000 -0.00000 2.12228 A53 2.09413 -0.00000 0.00000 0.00000 0.00000 2.09413 A54 1.92590 -0.00000 0.00000 0.00000 0.00000 1.92590 A55 2.14138 -0.00000 0.00000 -0.00000 -0.00000 2.14138 A56 2.21589 0.00000 0.00000 0.00000 0.00000 2.21589 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10740 0.00000 0.00000 0.00000 0.00000 2.10740 A59 2.25156 0.00000 0.00000 -0.00000 -0.00000 2.25156 A60 2.06724 -0.00000 0.00000 0.00000 0.00000 2.06724 A61 2.08310 0.00000 0.00000 -0.00000 -0.00000 2.08310 A62 2.13285 0.00000 0.00000 0.00000 0.00000 2.13285 A63 2.12396 -0.00000 0.00000 0.00000 0.00000 2.12397 A64 2.08457 0.00000 0.00000 -0.00000 -0.00000 2.08456 A65 2.07466 0.00000 0.00000 0.00000 0.00000 2.07466 A66 2.00363 0.00000 0.00000 0.00000 0.00000 2.00363 A67 2.12317 -0.00000 0.00000 0.00000 0.00000 2.12317 A68 2.15637 0.00000 0.00000 -0.00000 -0.00000 2.15637 A69 2.10857 0.00000 0.00000 -0.00000 -0.00000 2.10857 A70 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A71 2.07486 -0.00000 0.00000 0.00000 0.00000 2.07486 A72 2.10908 0.00000 0.00000 -0.00000 -0.00000 2.10908 A73 2.07370 -0.00000 0.00000 -0.00000 -0.00000 2.07370 A74 2.10040 -0.00000 0.00000 0.00000 0.00000 2.10040 A75 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A76 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A77 2.09308 -0.00000 0.00000 -0.00000 -0.00000 2.09308 A78 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A79 2.10072 0.00000 0.00000 0.00000 0.00000 2.10072 A80 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A81 2.09381 -0.00000 0.00000 0.00000 0.00000 2.09381 A82 2.09419 0.00000 0.00000 -0.00000 -0.00000 2.09419 A83 2.09518 0.00000 0.00000 -0.00000 -0.00000 2.09518 A84 3.14188 0.00000 0.00000 -0.00000 -0.00000 3.14188 A85 3.14202 -0.00000 0.00000 0.00000 0.00000 3.14203 D1 0.00568 -0.00000 0.00000 -0.00000 -0.00000 0.00568 D2 -3.13061 -0.00000 0.00000 -0.00000 -0.00000 -3.13061 D3 -0.00497 0.00000 0.00000 0.00000 0.00000 -0.00497 D4 3.13808 -0.00000 0.00000 -0.00001 -0.00001 3.13808 D5 -2.89022 0.00000 0.00000 0.00000 0.00000 -2.89022 D6 -0.81325 0.00000 0.00000 0.00000 0.00000 -0.81325 D7 1.30911 -0.00000 0.00000 0.00000 0.00000 1.30911 D8 3.02681 0.00000 0.00000 -0.00000 -0.00000 3.02681 D9 0.01442 0.00000 0.00000 -0.00000 -0.00000 0.01442 D10 -1.01124 0.00000 0.00000 -0.00000 -0.00000 -1.01124 D11 1.06462 0.00000 0.00000 -0.00000 -0.00000 1.06462 D12 3.13166 0.00000 0.00000 -0.00000 -0.00000 3.13166 D13 1.97131 0.00000 0.00000 -0.00001 -0.00001 1.97130 D14 -2.23601 0.00000 0.00000 -0.00001 -0.00001 -2.23602 D15 -0.16897 0.00000 0.00000 -0.00001 -0.00001 -0.16898 D16 -0.02078 -0.00000 0.00000 -0.00000 -0.00000 -0.02078 D17 3.12736 -0.00000 0.00000 -0.00000 -0.00000 3.12736 D18 -3.01615 -0.00000 0.00000 0.00000 0.00000 -3.01615 D19 0.13199 -0.00000 0.00000 0.00000 0.00000 0.13199 D20 -0.00466 -0.00000 0.00000 0.00000 0.00000 -0.00466 D21 3.13141 -0.00000 0.00000 0.00000 0.00000 3.13141 D22 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D23 -3.13929 0.00000 0.00000 0.00001 0.00001 -3.13929 D24 -0.00381 -0.00000 0.00000 0.00000 0.00000 -0.00381 D25 3.13251 -0.00000 0.00000 -0.00000 -0.00000 3.13251 D26 0.01703 0.00000 0.00000 0.00000 0.00000 0.01703 D27 -3.13146 -0.00000 0.00000 0.00000 0.00000 -3.13146 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D30 -0.92594 0.00000 0.00000 0.00001 0.00001 -0.92593 D31 1.22906 0.00000 0.00000 0.00001 0.00001 1.22907 D32 -3.00478 0.00000 0.00000 0.00001 0.00001 -3.00477 D33 -2.98709 0.00000 0.00000 0.00001 0.00001 -2.98708 D34 -0.83209 0.00000 0.00000 0.00001 0.00001 -0.83208 D35 1.21726 0.00000 0.00000 0.00001 0.00001 1.21727 D36 1.16892 0.00000 0.00000 0.00001 0.00001 1.16893 D37 -2.95927 0.00000 0.00000 0.00001 0.00001 -2.95926 D38 -0.90992 0.00000 0.00000 0.00001 0.00001 -0.90991 D39 1.28790 -0.00000 0.00000 0.00000 0.00000 1.28790 D40 -0.79426 0.00000 0.00000 0.00000 0.00000 -0.79425 D41 -2.89843 0.00000 0.00000 0.00000 0.00000 -2.89843 D42 -2.94960 -0.00000 0.00000 0.00000 0.00000 -2.94960 D43 1.25144 -0.00000 0.00000 0.00000 0.00000 1.25144 D44 -0.85274 -0.00000 0.00000 0.00000 0.00000 -0.85273 D45 -0.83355 0.00000 0.00000 0.00000 0.00000 -0.83355 D46 -2.91570 0.00000 0.00000 0.00000 0.00000 -2.91570 D47 1.26331 0.00000 0.00000 0.00000 0.00000 1.26331 D48 -3.04025 0.00000 0.00000 0.00001 0.00001 -3.04024 D49 0.10093 0.00000 0.00000 0.00001 0.00001 0.10094 D50 1.18349 0.00000 0.00000 0.00001 0.00001 1.18350 D51 -1.95851 0.00000 0.00000 0.00001 0.00001 -1.95851 D52 -0.93802 0.00000 0.00000 0.00001 0.00001 -0.93802 D53 2.20316 0.00000 0.00000 0.00001 0.00001 2.20316 D54 1.12637 -0.00000 0.00000 0.00000 0.00000 1.12637 D55 -0.97307 -0.00000 0.00000 0.00000 0.00000 -0.97306 D56 -3.06703 -0.00000 0.00000 0.00000 0.00000 -3.06703 D57 -1.04260 -0.00000 0.00000 0.00000 0.00000 -1.04260 D58 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D59 1.04718 -0.00000 0.00000 0.00000 0.00000 1.04718 D60 -3.11349 0.00000 0.00000 0.00000 0.00000 -3.11348 D61 1.07026 0.00000 0.00000 0.00000 0.00000 1.07026 D62 -1.02370 0.00000 0.00000 0.00000 0.00000 -1.02370 D63 1.84451 0.00000 0.00000 0.00003 0.00003 1.84454 D64 -1.29117 0.00000 0.00000 0.00003 0.00003 -1.29115 D65 -2.27502 0.00000 0.00000 0.00003 0.00003 -2.27499 D66 0.87248 0.00000 0.00000 0.00003 0.00003 0.87251 D67 -0.18667 0.00000 0.00000 0.00003 0.00003 -0.18664 D68 2.96083 0.00000 0.00000 0.00003 0.00003 2.96086 D69 0.00557 0.00000 0.00000 0.00000 0.00000 0.00557 D70 3.13868 -0.00000 0.00000 0.00000 0.00000 3.13868 D71 -3.13563 0.00000 0.00000 -0.00000 -0.00000 -3.13563 D72 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D73 -3.14044 0.00000 0.00000 -0.00000 -0.00000 -3.14044 D74 0.00761 0.00000 0.00000 -0.00000 -0.00000 0.00761 D75 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D76 -3.13437 0.00000 0.00000 0.00000 0.00000 -3.13437 D77 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D78 -0.00305 -0.00000 0.00000 0.00000 0.00000 -0.00305 D79 0.00250 0.00000 0.00000 0.00000 0.00000 0.00250 D80 -3.13628 0.00000 0.00000 0.00000 0.00000 -3.13628 D81 0.00087 0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D83 3.13587 0.00000 0.00000 -0.00000 -0.00000 3.13587 D84 -0.00559 -0.00000 0.00000 0.00000 0.00000 -0.00559 D85 0.00358 -0.00000 0.00000 -0.00000 -0.00000 0.00358 D86 -3.13963 0.00000 0.00000 0.00001 0.00001 -3.13962 D87 -3.13977 -0.00000 0.00000 -0.00001 -0.00001 -3.13978 D88 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D89 -3.07210 0.00000 0.00000 0.00007 0.00007 -3.07203 D90 0.06919 0.00000 0.00000 0.00007 0.00007 0.06925 D91 0.07132 0.00000 0.00000 0.00007 0.00007 0.07139 D92 -3.07058 0.00000 0.00000 0.00007 0.00007 -3.07051 D93 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D94 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D95 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D96 3.13806 -0.00000 0.00000 0.00000 0.00000 3.13806 D97 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13968 D98 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D99 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13968 0.00000 0.00000 0.00000 0.00000 -3.13968 D102 0.00713 0.00000 0.00000 0.00001 0.00001 0.00714 D103 0.00222 0.00000 0.00000 0.00000 0.00000 0.00222 D104 -3.13416 -0.00000 0.00000 0.00001 0.00001 -3.13415 D105 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D106 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D107 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D108 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D109 -0.00167 0.00000 0.00000 -0.00000 -0.00000 -0.00167 D110 -3.14043 -0.00000 0.00000 0.00000 0.00000 -3.14043 D111 3.13478 0.00000 0.00000 -0.00001 -0.00001 3.13478 D112 -0.00398 0.00000 0.00000 -0.00000 -0.00000 -0.00398 D113 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D114 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D115 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13903 0.00000 0.00000 -0.00000 -0.00000 3.13902 D120 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D121 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 0.00000 -0.00000 -0.00000 -0.00141 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 0.000062 0.000004 NO Predicted change in Energy=-2.286348D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563807 2.599355 2 9 0 -3.557635 -0.956586 1.729446 3 9 0 -6.923139 -0.957264 -1.513373 4 8 0 -0.782901 0.324056 -1.209778 5 7 0 -2.191417 1.985878 0.816314 6 7 0 1.565459 -1.040971 0.233177 7 7 0 -1.983696 2.729461 -0.291399 8 7 0 -3.807468 3.454283 0.812016 9 7 0 8.668205 0.759234 -1.745492 10 6 0 -1.504153 -0.181167 -0.113056 11 6 0 -0.862877 -1.542510 0.272664 12 6 0 -1.381580 0.814054 1.060304 13 6 0 -2.968661 -0.393870 -0.487140 14 6 0 -0.774680 -2.470238 -0.935749 15 6 0 0.493703 -1.360442 0.886717 16 6 0 -3.929638 -0.773764 0.442644 17 6 0 -3.407238 -0.212332 -1.795934 18 6 0 2.658682 -0.932258 1.061404 19 6 0 -5.260514 -0.969830 0.133272 20 6 0 -4.733918 -0.398520 -2.159660 21 6 0 -3.287235 2.421207 1.450431 22 6 0 2.399401 -1.179344 2.382294 23 6 0 -5.637031 -0.774490 -1.183353 24 6 0 3.956211 -0.572929 0.480111 25 6 0 -2.977884 3.597052 -0.246126 26 6 0 5.120894 -0.526580 1.254021 27 6 0 4.038248 -0.267973 -0.882516 28 6 0 6.333162 -0.183633 0.688077 29 6 0 5.245798 0.075589 -1.460211 30 6 0 6.401957 0.119917 -0.675890 31 6 0 7.652138 0.472780 -1.265709 32 1 0 -1.515937 -1.984390 1.025808 33 1 0 -0.339384 1.116148 1.146227 34 1 0 -1.705961 0.376744 1.999336 35 1 0 -0.102082 -2.047227 -1.677531 36 1 0 -1.756517 -2.606836 -1.385822 37 1 0 -0.393739 -3.443831 -0.632900 38 1 0 -1.027696 1.259970 -1.300236 39 1 0 -2.679612 0.076255 -2.539477 40 1 0 -5.971673 -1.260226 0.890848 41 1 0 -5.066808 -0.256819 -3.176826 42 1 0 -3.654513 1.967389 2.355598 43 1 0 3.074139 -1.158249 3.220549 44 1 0 -3.100015 4.356481 -1.000067 45 1 0 5.085405 -0.764501 2.307520 46 1 0 3.138995 -0.303826 -1.478795 47 1 0 7.227488 -0.151478 1.293066 48 1 0 5.300187 0.310207 -2.513380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433559 0.000000 3 F 8.724415 4.673594 0.000000 4 O 4.518242 4.240074 6.279847 0.000000 5 N 4.941108 3.370231 6.039762 2.974999 0.000000 6 N 2.557699 5.337793 8.666818 3.075746 4.859628 7 N 5.852010 4.488657 6.283570 2.841004 1.350219 8 N 7.008577 4.512189 5.880185 4.799372 2.183541 9 N 9.328326 12.825381 15.687263 9.476274 11.224923 10 C 3.786441 2.865811 5.650541 1.406505 2.456043 11 C 2.829498 3.118853 6.345015 2.384974 3.809212 12 C 3.543205 2.884117 6.361624 2.398288 1.445178 13 C 4.970140 2.361523 4.124132 2.411466 2.822464 14 C 3.954046 4.139957 6.358167 2.807711 4.993380 15 C 1.743190 4.157720 7.805929 2.977003 4.291001 16 C 5.210347 1.351913 3.580603 3.719901 3.282784 17 C 6.197080 3.606222 3.605042 2.741976 3.624112 18 C 2.533413 6.252157 9.921763 4.310578 5.665602 19 C 6.521207 2.334040 2.340068 4.850458 4.315335 20 C 7.351733 4.101246 2.350015 4.127339 4.583240 21 C 5.785884 3.400066 5.780830 4.212653 1.338818 22 C 1.710243 5.996841 10.106200 5.028940 5.791936 23 C 7.462532 3.583495 1.340296 4.976955 4.846706 24 C 3.971303 7.626658 11.067156 5.110723 6.667373 25 C 6.971869 4.997461 6.157333 4.056979 2.084033 26 C 4.692078 8.702173 12.365383 6.453579 7.744284 27 C 4.963273 8.061884 11.001141 4.868375 6.839195 28 C 6.063138 9.975459 13.460104 7.382272 8.797253 29 C 6.277398 9.420176 12.212806 6.039011 8.008991 30 C 6.748277 10.302328 13.394770 7.207558 8.919336 31 C 8.171020 11.690725 14.647357 8.436535 10.174471 32 H 2.788262 2.391656 6.061374 3.296075 4.032765 33 H 3.236395 3.872145 7.397184 2.524851 2.072510 34 H 3.184872 2.297674 6.429436 3.339645 2.055364 35 H 4.387095 4.973714 6.909543 2.511034 5.181749 36 H 4.820559 3.958819 5.425065 3.093388 5.111904 37 H 3.909417 4.666616 7.042109 3.831606 5.900306 38 H 5.131328 4.526884 6.302206 0.971618 2.522097 39 H 6.390615 4.478994 4.486488 2.329597 3.891829 40 H 6.939269 2.573523 2.603335 5.817726 4.983281 41 H 8.299057 5.180616 2.589144 4.749585 5.407655 42 H 5.648293 2.991836 5.848628 4.864012 2.123768 43 H 2.442404 6.800330 11.063271 6.058199 6.587257 44 H 7.925034 5.990687 6.566250 4.655475 3.121626 45 H 4.420939 8.664480 12.603234 6.927724 7.920885 46 H 4.892841 7.454110 10.083388 3.980939 6.238875 47 H 6.759891 10.823932 14.448724 8.405753 9.670127 48 H 7.098051 9.902895 12.329484 6.221215 8.367727 6 7 8 9 10 6 N 0.000000 7 N 5.204598 0.000000 8 N 7.029275 2.251452 0.000000 9 N 7.589787 10.929738 13.017164 0.000000 10 C 3.206503 2.955254 4.401989 10.345341 0.000000 11 C 2.479903 4.452431 5.824899 10.010619 1.553470 12 C 3.579148 2.420420 3.594076 10.434255 1.543458 13 C 4.636360 3.280803 4.147249 11.761366 1.526421 14 C 2.980847 5.377154 6.881310 10.012654 2.539449 15 C 1.295314 4.924711 6.456565 8.845566 2.526196 16 C 5.505577 4.074076 4.245908 12.878031 2.557919 17 C 5.434303 3.597811 4.517261 12.114569 2.540626 18 C 1.375832 6.065471 7.817610 6.845011 4.390067 19 C 6.827075 4.960105 4.705827 14.160813 3.846155 20 C 6.769088 4.564908 4.953105 13.458410 3.829779 21 C 6.084162 2.197318 1.321159 12.486338 3.520827 22 C 2.309396 6.452824 7.903258 7.752071 4.739289 23 C 7.345300 5.140050 5.021087 14.398197 4.310249 24 C 2.448619 6.839848 8.752332 5.378741 5.506443 25 C 6.510220 1.320293 1.352130 12.080261 4.057651 26 C 3.734681 7.966514 9.785617 4.820146 6.773439 27 C 2.820812 6.752617 8.847705 4.820413 5.596232 28 C 4.865486 8.866545 10.774143 3.501954 7.878155 29 C 4.202280 7.789399 9.926742 3.501660 6.887858 30 C 5.056261 8.790718 10.842703 2.586243 7.931836 31 C 6.448702 9.944405 12.022016 1.159586 9.251699 32 H 3.318630 4.916729 5.905589 10.905242 2.132783 33 H 3.019147 2.715384 4.195971 9.467105 2.150699 34 H 3.978873 3.295434 3.911177 11.036003 2.194127 35 H 2.728378 5.317761 7.084796 9.208625 2.809905 36 H 4.013554 5.452104 6.765652 10.960594 2.750907 37 H 3.219050 6.383896 7.831047 10.050992 3.485432 38 H 3.790797 2.022645 4.123560 9.719027 1.926988 39 H 5.191959 3.546500 4.890362 11.396044 2.708411 40 H 7.568948 5.763617 5.188120 15.011813 4.704352 41 H 7.498665 5.171957 5.591875 13.846720 4.699459 42 H 6.387724 3.221642 2.148695 13.043311 3.915941 43 H 3.348770 7.282154 8.627455 7.722168 5.747031 44 H 7.240167 2.096561 2.144317 12.328294 4.891197 45 H 4.095040 8.302671 9.955795 5.620065 7.044270 46 H 2.439312 6.070643 8.223414 5.636789 4.841396 47 H 5.828648 9.780402 11.619087 3.483948 8.844186 48 H 4.828813 7.990303 10.192784 3.483507 7.232015 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516148 2.524379 0.000000 14 C 1.526015 3.890904 3.053868 0.000000 15 C 1.500173 2.876674 3.848338 2.482303 0.000000 16 C 3.166211 3.065171 1.390071 3.838197 4.484121 17 C 3.538678 3.648952 1.392209 3.573292 4.871562 18 C 3.660040 4.401514 5.861300 4.259340 2.213818 19 C 4.436959 4.368954 2.443202 4.849406 5.816466 20 C 4.712735 4.803818 2.431764 4.633091 6.126478 21 C 4.793298 2.523224 3.432248 5.994416 5.377187 22 C 3.901907 4.474048 6.137320 4.769760 2.429245 23 C 5.049989 5.066195 2.783843 5.155514 6.497263 24 C 4.920034 5.545482 6.994390 5.290158 3.574139 25 C 5.581891 3.464105 3.998203 6.491664 6.157273 26 C 6.148227 6.642063 8.275878 6.582606 4.716051 27 C 5.194219 5.858316 7.019183 5.293116 4.109437 28 C 7.334991 7.787887 9.378125 7.641125 5.960169 29 C 6.552633 7.128847 8.285203 6.557625 5.491144 30 C 7.512738 8.004976 9.386590 7.634170 6.288137 31 C 8.884451 9.334606 10.684504 8.932049 7.696547 32 H 1.090399 2.801880 2.632332 2.152491 2.108865 33 H 2.847037 1.088493 3.444000 4.169685 2.625810 34 H 2.715828 1.085470 2.893237 4.193724 3.015669 35 H 2.153325 4.161705 3.516801 1.086999 2.720662 36 H 2.163784 4.222156 2.678459 1.088682 3.432408 37 H 2.157582 4.687468 3.994212 1.088447 2.727141 38 H 3.217930 2.428214 2.676500 3.756504 3.736841 39 H 3.718746 3.897135 2.125242 3.561648 4.885984 40 H 5.153798 5.039872 3.415774 5.639976 6.466154 41 H 5.587935 5.716725 3.414003 5.323909 6.974930 42 H 4.944820 2.859055 3.758603 6.230485 5.517225 43 H 4.933333 5.330109 7.130684 5.814597 3.485154 44 H 6.436049 4.443752 4.779767 7.212171 7.011275 45 H 6.334666 6.772686 8.533198 6.911507 4.843300 46 H 4.540586 5.303987 6.188291 4.506117 3.702655 47 H 8.272255 8.666169 10.353228 8.624324 6.853508 48 H 7.012699 7.594148 8.542553 6.864677 6.119968 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619210 6.743742 0.000000 19 C 1.380356 2.780337 7.973487 0.000000 20 C 2.749483 1.388180 8.081501 2.420999 0.000000 21 C 3.411181 4.181962 6.837470 4.138583 4.803801 22 C 6.632004 7.218708 1.368586 7.986006 8.492542 23 C 2.357765 2.379759 8.595503 1.383266 1.382079 24 C 7.888496 7.715620 1.466493 9.231785 9.083895 25 C 4.525956 4.134931 7.348140 5.119644 4.765487 26 C 9.090191 9.062561 2.502832 10.451133 10.430098 27 C 8.093150 7.501512 2.474531 9.380373 8.865609 28 C 10.282683 10.052190 3.768504 11.633539 11.429612 29 C 9.409085 8.664331 3.750662 10.677765 10.015424 30 C 10.430323 9.878521 4.258800 11.741189 11.246246 31 C 11.773270 11.093255 5.685437 13.068085 12.448803 32 H 2.762544 3.831375 4.305309 3.980931 4.797665 33 H 4.117854 4.453414 3.632019 5.440120 5.703949 34 H 2.948169 4.200646 4.652237 4.234419 5.202577 35 H 4.557086 3.782183 4.045582 5.572182 4.940099 36 H 3.380221 2.937128 5.318562 4.155169 3.786872 37 H 4.559456 4.569071 4.300690 5.513003 5.517433 38 H 3.949047 2.841761 4.896181 4.994367 4.150334 39 H 3.343374 1.079620 6.517732 3.859915 2.142392 40 H 2.146495 3.859172 8.638268 1.078888 3.402966 41 H 3.828962 2.159402 8.837534 3.391557 1.079593 42 H 3.353954 4.695482 7.066776 4.018113 5.210585 43 H 7.544367 8.250339 2.210335 8.890063 9.512601 44 H 5.393431 4.647778 8.085976 5.858481 5.159877 45 H 9.205914 9.448185 2.733118 10.573909 10.793921 46 H 7.340187 6.554549 2.660496 8.578699 7.902866 47 H 11.206781 11.074431 4.640827 12.568414 12.452212 48 H 9.752063 8.752543 4.615230 10.962283 10.065320 21 22 23 24 25 21 C 0.000000 22 C 6.794863 0.000000 23 C 4.761390 8.801248 0.000000 24 C 7.897715 2.531738 9.738482 0.000000 25 C 2.087250 7.657529 5.201907 8.123906 0.000000 26 C 8.912052 3.017553 11.033368 1.399133 9.211135 27 C 8.144755 3.765024 9.693197 1.398743 8.035516 28 C 9.995920 4.397305 12.129999 2.417581 10.092665 29 C 9.315922 4.943853 10.919489 2.418359 9.027937 30 C 10.183203 5.202022 12.082827 2.792498 10.012821 31 C 11.438692 6.605202 13.347827 4.219155 11.126455 32 H 4.767294 4.221140 4.829872 5.677536 5.908266 33 H 3.238139 3.781281 6.088228 4.663564 3.880105 34 H 2.642264 4.407047 5.187307 5.938866 4.126776 35 H 6.316347 4.846939 5.700853 4.826874 6.494386 36 H 5.972323 5.788617 4.296146 6.344584 6.424864 37 H 6.863764 4.692646 5.909356 5.329441 7.510089 38 H 3.744349 5.590731 5.039708 5.600758 3.221232 39 H 4.667694 7.183087 3.362910 7.319393 4.212415 40 H 4.590457 8.503283 2.156440 9.960119 5.817958 41 H 5.634732 9.354097 2.137071 9.741047 5.273038 42 H 1.077113 6.822940 4.896167 8.239770 3.143660 43 H 7.510852 1.076284 9.768628 2.937797 8.441428 44 H 3.128142 8.504663 5.726858 8.733862 1.077067 45 H 8.999136 2.718879 11.276388 2.156665 9.516349 46 H 7.569848 4.027598 8.793602 2.139526 7.358841 47 H 10.826028 5.055033 13.115511 3.397024 10.980447 48 H 9.690817 5.882256 11.071055 3.398115 9.190770 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426658 32 H 6.798884 6.118558 8.060096 7.492987 8.367612 33 H 5.703053 5.019487 6.813384 6.250643 7.053954 34 H 6.926575 6.458844 8.164614 7.770850 8.541729 35 H 6.179470 4.576038 7.105030 5.757898 6.928371 36 H 7.654739 6.269202 8.695739 7.498890 8.631331 37 H 6.517822 5.458103 7.591118 6.698891 7.673567 38 H 6.893559 5.307814 7.760130 6.386320 7.542498 39 H 8.694938 6.927745 9.576781 7.998558 9.270909 40 H 11.122733 10.214103 12.353507 11.538784 12.548553 41 H 11.112806 9.389676 12.037530 10.459785 11.744325 42 H 9.189186 8.640648 10.351869 9.866856 10.664693 43 H 2.907824 4.307811 4.240816 5.305466 5.281128 44 H 9.823876 8.506126 10.604116 9.390972 10.408700 45 H 1.080614 3.394026 2.125301 3.863584 3.378793 46 H 3.383169 1.079579 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372323 3.318451 0.000000 34 H 9.911800 2.561019 1.772583 0.000000 35 H 8.163820 3.051389 4.246982 4.686941 0.000000 36 H 9.900568 2.502254 4.720185 4.512605 1.770709 37 H 8.970866 2.478025 4.895065 4.821554 1.768282 38 H 8.715526 4.021782 2.545513 3.482429 3.454948 39 H 10.417523 4.279212 4.488035 4.651787 3.449027 40 H 13.901881 4.516217 6.118419 4.701565 6.455079 41 H 12.882402 5.766742 6.551516 6.203978 5.486524 42 H 11.966123 4.685980 3.630052 2.540459 6.708431 43 H 6.613988 5.154434 4.596502 5.166906 5.905069 44 H 11.435143 6.842522 4.767328 5.174757 7.103100 45 H 4.570225 6.834371 5.857796 6.893480 6.666036 46 H 4.584429 5.546686 4.583251 6.002847 3.685583 47 H 2.667837 8.937476 7.673721 8.976879 8.132706 48 H 2.667356 8.015645 6.771042 8.333975 5.953204 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935822 4.793014 0.000000 39 H 3.063005 4.609909 2.380279 0.000000 40 H 4.976357 6.180881 5.966167 4.938723 0.000000 41 H 4.437150 6.202111 4.704961 2.493162 4.286208 42 H 6.206783 6.988925 4.556943 5.337470 4.234646 43 H 6.830248 5.665610 6.565846 8.234534 9.341553 44 H 7.102223 8.264599 3.738045 4.568025 6.585543 45 H 7.990424 6.770960 7.381355 9.192157 11.158480 46 H 5.410964 4.801602 4.454061 5.926693 9.462250 47 H 9.691108 8.522443 8.767296 10.625012 13.251753 48 H 7.718652 7.074588 6.512747 7.983270 11.878967 41 42 43 44 45 41 H 0.000000 42 H 6.127756 0.000000 43 H 10.392978 7.469439 0.000000 44 H 5.467092 4.156406 9.292255 0.000000 45 H 11.550031 9.157058 2.243624 10.206159 0.000000 46 H 8.379780 8.124823 4.776827 7.802108 4.282163 47 H 13.082077 11.137169 4.688186 11.499455 2.448150 48 H 10.403665 10.326657 6.323732 9.445943 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473490 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901093 0.0620186 0.0603138 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3325053174 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2926898243 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2646. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3448 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2646. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 3324 2917. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.78D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000654 -0.000003245 -0.000002150 2 9 0.000000371 -0.000003315 -0.000000895 3 9 0.000000104 0.000000049 -0.000000522 4 8 -0.000000094 0.000001315 0.000000554 5 7 -0.000000818 -0.000001634 0.000003031 6 7 0.000000299 0.000000153 -0.000001434 7 7 -0.000000793 -0.000000374 0.000003904 8 7 -0.000001038 -0.000002344 0.000005183 9 7 -0.000000469 0.000004790 0.000000396 10 6 0.000000026 -0.000000278 0.000000058 11 6 0.000000324 -0.000000501 -0.000001830 12 6 -0.000000082 -0.000001657 0.000001448 13 6 -0.000000112 -0.000000241 -0.000000221 14 6 0.000000587 0.000000904 -0.000003179 15 6 0.000000399 -0.000001006 -0.000001620 16 6 0.000000192 -0.000001761 -0.000000533 17 6 -0.000000036 0.000001428 0.000000259 18 6 0.000000197 -0.000000739 -0.000001197 19 6 0.000000415 -0.000001659 -0.000000610 20 6 -0.000000139 0.000001505 0.000000000 21 6 -0.000000274 -0.000003002 0.000003663 22 6 0.000000529 -0.000002501 -0.000001492 23 6 0.000000050 -0.000000025 -0.000000463 24 6 0.000000305 0.000000485 -0.000000967 25 6 -0.000001006 -0.000000315 0.000005229 26 6 0.000000385 -0.000000190 -0.000000977 27 6 0.000000008 0.000002360 -0.000000897 28 6 -0.000000009 0.000000850 -0.000000496 29 6 -0.000000209 0.000003382 -0.000000163 30 6 -0.000000170 0.000002771 -0.000000440 31 6 -0.000000215 0.000003772 0.000000070 32 1 0.000000651 -0.000001800 -0.000002374 33 1 -0.000000233 -0.000001639 0.000001733 34 1 0.000000002 -0.000003162 0.000000662 35 1 0.000000399 0.000002201 -0.000002597 36 1 0.000000632 0.000001348 -0.000003158 37 1 0.000000880 0.000000737 -0.000004429 38 1 -0.000000587 0.000001431 0.000001903 39 1 -0.000000275 0.000002640 0.000000500 40 1 0.000000403 -0.000002896 -0.000001015 41 1 -0.000000270 0.000002800 0.000000203 42 1 -0.000000395 -0.000004095 0.000002967 43 1 0.000000583 -0.000003388 -0.000001729 44 1 -0.000001344 0.000000481 0.000006151 45 1 0.000000406 -0.000001627 -0.000001341 46 1 -0.000000037 0.000002831 -0.000000533 47 1 0.000000143 0.000000341 -0.000000690 48 1 -0.000000341 0.000004818 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006151 RMS 0.000001818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000068 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 89 DE= -9.09D-13 DEPred=-2.29D-11 R= 3.98D-02 Trust test= 3.98D-02 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00087 0.00211 0.00290 0.00391 0.00642 Eigenvalues --- 0.00797 0.00992 0.01299 0.01446 0.01608 Eigenvalues --- 0.01745 0.01874 0.01956 0.02122 0.02124 Eigenvalues --- 0.02180 0.02184 0.02197 0.02229 0.02234 Eigenvalues --- 0.02243 0.02245 0.02256 0.02282 0.02286 Eigenvalues --- 0.02301 0.02316 0.02320 0.02333 0.02485 Eigenvalues --- 0.02537 0.02566 0.03166 0.03515 0.04007 Eigenvalues --- 0.04939 0.05209 0.05237 0.05374 0.05591 Eigenvalues --- 0.05676 0.05748 0.06029 0.06584 0.06706 Eigenvalues --- 0.07694 0.08327 0.08550 0.09400 0.12618 Eigenvalues --- 0.14744 0.15399 0.15583 0.15987 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16010 0.16015 Eigenvalues --- 0.16028 0.16055 0.16093 0.16534 0.17267 Eigenvalues --- 0.18229 0.19893 0.20847 0.21847 0.22211 Eigenvalues --- 0.22582 0.22862 0.23130 0.23992 0.24031 Eigenvalues --- 0.24349 0.24427 0.24720 0.24977 0.25106 Eigenvalues --- 0.25233 0.25857 0.26669 0.27332 0.28158 Eigenvalues --- 0.28718 0.29530 0.30073 0.30494 0.32285 Eigenvalues --- 0.32722 0.33244 0.33961 0.34761 0.34961 Eigenvalues --- 0.34999 0.35063 0.35342 0.35545 0.35917 Eigenvalues --- 0.35937 0.35958 0.36006 0.36043 0.36080 Eigenvalues --- 0.36156 0.36355 0.36466 0.36518 0.36908 Eigenvalues --- 0.37635 0.41803 0.42137 0.42569 0.43041 Eigenvalues --- 0.43571 0.44957 0.45505 0.46433 0.46849 Eigenvalues --- 0.47105 0.47475 0.47975 0.48180 0.48392 Eigenvalues --- 0.48617 0.49882 0.49981 0.51728 0.52686 Eigenvalues --- 0.53546 0.53865 0.56123 0.57380 0.62205 Eigenvalues --- 0.65442 0.66930 1.28884 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-7.27050011D-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: 0.42395 0.57605 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003426 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 -0.00000 0.00000 0.00000 3.23189 R3 2.55475 -0.00000 -0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 0.00000 -0.00000 0.00000 0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 -0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 -0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 -0.00000 -0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 0.00000 -0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 0.00000 -0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 -0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 0.00000 -0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 -0.00000 -0.00000 0.00000 0.00000 2.06056 R22 2.05695 0.00000 -0.00000 0.00000 0.00000 2.05695 R23 2.05124 -0.00000 -0.00000 0.00000 -0.00000 2.05124 R24 2.62685 -0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 -0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 -0.00000 0.00000 -0.00000 2.05413 R27 2.05731 -0.00000 -0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 -0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 0.00000 -0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 -0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R42 2.03536 0.00000 0.00000 -0.00000 0.00000 2.03536 R43 2.60994 -0.00000 -0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 -0.00000 -0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 -0.00000 -0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 0.00000 0.00000 0.00000 0.00000 2.64378 R48 2.04131 0.00000 -0.00000 0.00000 0.00000 2.04131 R49 2.64145 -0.00000 -0.00000 0.00000 -0.00000 2.64145 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69599 -0.00000 -0.00000 0.00000 -0.00000 2.69599 A1 1.56033 0.00000 0.00000 0.00000 0.00000 1.56033 A2 1.86440 -0.00000 -0.00000 -0.00000 -0.00000 1.86440 A3 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A4 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A5 2.26836 -0.00000 0.00000 0.00000 0.00000 2.26836 A6 1.95327 0.00000 0.00000 -0.00000 0.00000 1.95327 A7 1.79047 -0.00000 -0.00000 -0.00000 -0.00000 1.79047 A8 1.79172 -0.00000 -0.00000 0.00000 0.00000 1.79172 A9 1.87204 0.00000 -0.00000 0.00000 -0.00000 1.87204 A10 1.89699 0.00000 0.00000 0.00000 0.00000 1.89699 A11 1.92939 -0.00000 0.00000 -0.00000 0.00000 1.92939 A12 1.92145 -0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91218 0.00000 0.00000 0.00000 0.00000 1.91219 A14 1.93088 0.00000 -0.00000 0.00000 -0.00000 1.93088 A15 1.93906 0.00000 -0.00000 0.00000 0.00000 1.93906 A16 1.94826 -0.00000 0.00000 0.00000 0.00000 1.94826 A17 1.85396 -0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92373 -0.00000 0.00000 0.00000 0.00000 1.92373 A19 1.91261 -0.00000 -0.00000 0.00000 -0.00000 1.91261 A20 1.88394 0.00000 -0.00000 -0.00000 -0.00000 1.88394 A21 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A22 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A23 1.88101 -0.00000 -0.00000 -0.00000 -0.00000 1.88101 A24 1.89125 0.00000 0.00000 0.00000 0.00000 1.89125 A25 1.95428 -0.00000 -0.00000 -0.00000 -0.00000 1.95427 A26 1.90673 0.00000 -0.00000 -0.00000 -0.00000 1.90673 A27 2.13819 0.00000 -0.00000 0.00000 0.00000 2.13819 A28 2.11118 -0.00000 -0.00000 -0.00000 -0.00000 2.11118 A29 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 A30 1.91725 0.00000 0.00000 -0.00000 0.00000 1.91725 A31 1.93000 -0.00000 -0.00000 -0.00000 -0.00000 1.93000 A32 1.92164 0.00000 0.00000 -0.00000 -0.00000 1.92164 A33 1.90154 -0.00000 0.00000 -0.00000 -0.00000 1.90154 A34 1.89801 -0.00000 -0.00000 0.00000 0.00000 1.89801 A35 1.89487 -0.00000 0.00000 0.00000 0.00000 1.89487 A36 1.98688 -0.00000 -0.00000 0.00000 0.00000 1.98688 A37 2.11701 0.00000 -0.00000 -0.00000 -0.00000 2.11701 A38 2.17928 -0.00000 0.00000 0.00000 0.00000 2.17928 A39 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A40 2.04815 -0.00000 -0.00000 0.00000 -0.00000 2.04815 A41 2.15969 0.00000 -0.00000 -0.00000 -0.00000 2.15969 A42 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A43 2.06007 -0.00000 0.00000 -0.00000 -0.00000 2.06007 A44 2.09382 0.00000 -0.00000 0.00000 -0.00000 2.09382 A45 2.00006 0.00000 -0.00000 0.00000 -0.00000 2.00006 A46 2.07577 -0.00000 0.00000 0.00000 0.00000 2.07577 A47 2.20735 0.00000 -0.00000 -0.00000 -0.00000 2.20735 A48 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 A49 2.11342 -0.00000 -0.00000 0.00000 -0.00000 2.11342 A50 2.12580 -0.00000 -0.00000 -0.00000 -0.00000 2.12580 A51 2.06677 -0.00000 -0.00000 -0.00000 -0.00000 2.06677 A52 2.12228 0.00000 0.00000 0.00000 0.00000 2.12228 A53 2.09413 0.00000 -0.00000 0.00000 0.00000 2.09413 A54 1.92590 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -3.14101 D115 3.13999 0.00000 0.00000 -0.00000 0.00000 3.13999 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D118 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D120 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D121 0.00057 0.00000 -0.00000 0.00000 -0.00000 0.00057 D122 3.14076 -0.00000 -0.00000 0.00000 -0.00000 3.14076 D123 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 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 0.000034 0.000004 NO Predicted change in Energy=-2.969426D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747126 -1.563797 2.599347 2 9 0 -3.557636 -0.956602 1.729438 3 9 0 -6.923139 -0.957265 -1.513381 4 8 0 -0.782904 0.324071 -1.209776 5 7 0 -2.191428 1.985874 0.816329 6 7 0 1.565462 -1.040967 0.233169 7 7 0 -1.983718 2.729461 -0.291384 8 7 0 -3.807475 3.454283 0.812056 9 7 0 8.668221 0.759200 -1.745491 10 6 0 -1.504156 -0.181162 -0.113057 11 6 0 -0.862875 -1.542505 0.272654 12 6 0 -1.381587 0.814051 1.060310 13 6 0 -2.968662 -0.393867 -0.487144 14 6 0 -0.774675 -2.470226 -0.935766 15 6 0 0.493705 -1.360437 0.886708 16 6 0 -3.929639 -0.773771 0.442638 17 6 0 -3.407240 -0.212321 -1.795936 18 6 0 2.658683 -0.932252 1.061398 19 6 0 -5.260514 -0.969839 0.133264 20 6 0 -4.733919 -0.398510 -2.159664 21 6 0 -3.287238 2.421203 1.450460 22 6 0 2.399399 -1.179334 2.382289 23 6 0 -5.637031 -0.774490 -1.183360 24 6 0 3.956216 -0.572929 0.480107 25 6 0 -2.977903 3.597056 -0.246095 26 6 0 5.120886 -0.526523 1.254032 27 6 0 4.038267 -0.268035 -0.882534 28 6 0 6.333157 -0.183585 0.688089 29 6 0 5.245821 0.075517 -1.460227 30 6 0 6.401968 0.119900 -0.675892 31 6 0 7.652152 0.472753 -1.265709 32 1 0 -1.515933 -1.984392 1.025795 33 1 0 -0.339392 1.116148 1.146237 34 1 0 -1.705968 0.376732 1.999338 35 1 0 -0.102079 -2.047207 -1.677545 36 1 0 -1.756512 -2.606824 -1.385838 37 1 0 -0.393730 -3.443819 -0.632923 38 1 0 -1.027708 1.259983 -1.300231 39 1 0 -2.679615 0.076274 -2.539477 40 1 0 -5.971673 -1.260242 0.890838 41 1 0 -5.066810 -0.256802 -3.176829 42 1 0 -3.654507 1.967383 2.355630 43 1 0 3.074136 -1.158240 3.220544 44 1 0 -3.100040 4.356488 -1.000031 45 1 0 5.085385 -0.764390 2.307543 46 1 0 3.139024 -0.303930 -1.478824 47 1 0 7.227474 -0.151386 1.293090 48 1 0 5.300222 0.310084 -2.513406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433555 0.000000 3 F 8.724413 4.673594 0.000000 4 O 4.518236 4.240075 6.279847 0.000000 5 N 4.941095 3.370231 6.039760 2.975001 0.000000 6 N 2.557699 5.337797 8.666821 3.075751 4.859637 7 N 5.852000 4.488652 6.283558 2.841004 1.350219 8 N 7.008562 4.512196 5.880202 4.799381 2.183541 9 N 9.328327 12.825393 15.687276 9.476291 11.224956 10 C 3.786435 2.865812 5.650541 1.406505 2.456043 11 C 2.829497 3.118853 6.345016 2.384974 3.809212 12 C 3.543193 2.884118 6.361623 2.398289 1.445177 13 C 4.970135 2.361524 4.124132 2.411467 2.822463 14 C 3.954050 4.139957 6.358168 2.807712 4.993381 15 C 1.743189 4.157721 7.805930 2.977002 4.291001 16 C 5.210343 1.351913 3.580603 3.719902 3.282783 17 C 6.197077 3.606222 3.605042 2.741977 3.624112 18 C 2.533413 6.252159 9.921765 4.310580 5.665607 19 C 6.521203 2.334039 2.340068 4.850459 4.315333 20 C 7.351730 4.101246 2.350015 4.127340 4.583239 21 C 5.785868 3.400075 5.780846 4.212660 1.338818 22 C 1.710243 5.996840 10.106200 5.028937 5.791931 23 C 7.462529 3.583495 1.340296 4.976956 4.846704 24 C 3.971303 7.626664 11.067161 5.110730 6.667386 25 C 6.971857 4.997461 6.157332 4.056985 2.084033 26 C 4.692077 8.702168 12.365382 6.453573 7.744267 27 C 4.963275 8.061902 11.001156 4.868405 6.839251 28 C 6.063137 9.975457 13.460105 7.382271 8.797247 29 C 6.277399 9.420196 12.212823 6.039042 8.009047 30 C 6.748278 10.302338 13.394780 7.207572 8.919363 31 C 8.171021 11.690736 14.647369 8.436552 10.174502 32 H 2.788261 2.391656 6.061376 3.296074 4.032763 33 H 3.236381 3.872146 7.397184 2.524853 2.072511 34 H 3.184861 2.297672 6.429433 3.339645 2.055364 35 H 4.387099 4.973714 6.909543 2.511034 5.181750 36 H 4.820561 3.958816 5.425067 3.093389 5.111905 37 H 3.909424 4.666615 7.042112 3.831607 5.900306 38 H 5.131323 4.526883 6.302200 0.971618 2.522099 39 H 6.390611 4.478994 4.486488 2.329597 3.891829 40 H 6.939266 2.573523 2.603334 5.817727 4.983279 41 H 8.299054 5.180616 2.589144 4.749585 5.407654 42 H 5.648275 2.991854 5.848654 4.864020 2.123768 43 H 2.442404 6.800328 11.063270 6.058196 6.587251 44 H 7.925022 5.990685 6.566245 4.655480 3.121625 45 H 4.420938 8.664466 12.603226 6.927705 7.920839 46 H 4.892844 7.454139 10.083411 3.980992 6.238963 47 H 6.759890 10.823925 14.448722 8.405745 9.670103 48 H 7.098053 9.902922 12.329508 6.221259 8.367809 6 7 8 9 10 6 N 0.000000 7 N 5.204610 0.000000 8 N 7.029284 2.251451 0.000000 9 N 7.589788 10.929784 13.017201 0.000000 10 C 3.206508 2.955251 4.401997 10.345355 0.000000 11 C 2.479903 4.452429 5.824905 10.010621 1.553470 12 C 3.579156 2.420420 3.594077 10.434279 1.543458 13 C 4.636365 3.280795 4.147262 11.761380 1.526422 14 C 2.980844 5.377152 6.881320 10.012649 2.539450 15 C 1.295314 4.924712 6.456566 8.845567 2.526196 16 C 5.505580 4.074069 4.245920 12.878043 2.557920 17 C 5.434307 3.597801 4.517277 12.114584 2.540626 18 C 1.375832 6.065480 7.817612 6.845012 4.390070 19 C 6.827078 4.960095 4.705840 14.160825 3.846156 20 C 6.769092 4.564897 4.953123 13.458425 3.829779 21 C 6.084170 2.197318 1.321159 12.486367 3.520834 22 C 2.309396 6.452822 7.903247 7.752071 4.739287 23 C 7.345303 5.140038 5.021103 14.398210 4.310249 24 C 2.448620 6.839868 8.752343 5.378741 5.506449 25 C 6.510232 1.320293 1.352130 12.080307 4.057654 26 C 3.734683 7.966502 9.785591 4.820146 6.773433 27 C 2.820812 6.752685 8.847766 4.820413 5.596257 28 C 4.865487 8.866545 10.774129 3.501954 7.878154 29 C 4.202281 7.789470 9.926807 3.501660 6.887883 30 C 5.056262 8.790756 10.842731 2.586243 7.931848 31 C 6.448703 9.944448 12.022050 1.159586 9.251713 32 H 3.318630 4.916726 5.905593 10.905243 2.132782 33 H 3.019157 2.715389 4.195968 9.467133 2.150700 34 H 3.978879 3.295434 3.911175 11.036024 2.194125 35 H 2.728377 5.317760 7.084805 9.208621 2.809905 36 H 4.013553 5.452100 6.765664 10.960590 2.750907 37 H 3.219044 6.383894 7.831055 10.050977 3.485432 38 H 3.790807 2.022645 4.123568 9.719058 1.926988 39 H 5.191963 3.546491 4.890377 11.396060 2.708411 40 H 7.568951 5.763607 5.188132 15.011824 4.704352 41 H 7.498669 5.171945 5.591894 13.846735 4.699460 42 H 6.387730 3.221642 2.148695 13.043333 3.915951 43 H 3.348770 7.282153 8.627442 7.722167 5.747029 44 H 7.240180 2.096561 2.144317 12.328347 4.891199 45 H 4.095043 8.302628 9.955734 5.620065 7.044254 46 H 2.439311 6.070747 8.223512 5.636788 4.841437 47 H 5.828650 9.780383 11.619050 3.483949 8.844178 48 H 4.828813 7.990404 10.192881 3.483507 7.232050 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524379 0.000000 14 C 1.526015 3.890904 3.053868 0.000000 15 C 1.500173 2.876674 3.848339 2.482303 0.000000 16 C 3.166211 3.065171 1.390071 3.838197 4.484122 17 C 3.538679 3.648952 1.392209 3.573293 4.871562 18 C 3.660040 4.401518 5.861302 4.259340 2.213818 19 C 4.436960 4.368953 2.443201 4.849406 5.816466 20 C 4.712736 4.803818 2.431764 4.633093 6.126479 21 C 4.793303 2.523224 3.432261 5.994425 5.377188 22 C 3.901907 4.474044 6.137319 4.769762 2.429245 23 C 5.049990 5.066194 2.783843 5.155515 6.497264 24 C 4.920035 5.545492 6.994396 5.290157 3.574139 25 C 5.581893 3.464106 3.998206 6.491669 6.157275 26 C 6.148229 6.642050 8.275874 6.582617 4.716052 27 C 5.194220 5.858359 7.019205 5.293099 4.109438 28 C 7.334993 7.787882 9.378125 7.641133 5.960170 29 C 6.552635 7.128890 8.285225 6.557609 5.491145 30 C 7.512740 8.004996 9.386602 7.634166 6.288138 31 C 8.884453 9.334629 10.684517 8.932044 7.696548 32 H 1.090399 2.801879 2.632333 2.152491 2.108864 33 H 2.847037 1.088493 3.444001 4.169687 2.625810 34 H 2.715827 1.085470 2.893235 4.193722 3.015669 35 H 2.153325 4.161705 3.516801 1.086999 2.720663 36 H 2.163783 4.222156 2.678459 1.088682 3.432408 37 H 2.157582 4.687468 3.994213 1.088447 2.727141 38 H 3.217930 2.428217 2.676496 3.756503 3.736843 39 H 3.718746 3.897135 2.125242 3.561650 4.885984 40 H 5.153799 5.039871 3.415774 5.639976 6.466155 41 H 5.587937 5.716725 3.414003 5.323911 6.974931 42 H 4.944827 2.859055 3.758623 6.230497 5.517226 43 H 4.933333 5.330104 7.130682 5.814599 3.485154 44 H 6.436051 4.443753 4.779768 7.212175 7.011277 45 H 6.334669 6.772651 8.533185 6.911529 4.843302 46 H 4.540588 5.304056 6.188324 4.506084 3.702656 47 H 8.272257 8.666151 10.353223 8.624338 6.853509 48 H 7.012701 7.594208 8.542583 6.864652 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619212 6.743744 0.000000 19 C 1.380356 2.780337 7.973489 0.000000 20 C 2.749484 1.388180 8.081503 2.420999 0.000000 21 C 3.411195 4.181978 6.837471 4.138598 4.803818 22 C 6.632002 7.218707 1.368586 7.986005 8.492541 23 C 2.357765 2.379759 8.595505 1.383266 1.382079 24 C 7.888501 7.715626 1.466494 9.231790 9.083901 25 C 4.525957 4.134935 7.348147 5.119644 4.765489 26 C 9.090188 9.062559 2.502832 10.451130 10.430096 27 C 8.093169 7.501532 2.474532 9.380390 8.865627 28 C 10.282682 10.052191 3.768504 11.633539 11.429614 29 C 9.409105 8.664353 3.750663 10.677783 10.015444 30 C 10.430334 9.878533 4.258800 11.741199 11.246257 31 C 11.773282 11.093269 5.685438 13.068097 12.448816 32 H 2.762545 3.831376 4.305309 3.980932 4.797667 33 H 4.117854 4.453415 3.632024 5.440119 5.703949 34 H 2.948166 4.200644 4.652241 4.234416 5.202574 35 H 4.557086 3.782184 4.045583 5.572181 4.940100 36 H 3.380221 2.937130 5.318562 4.155169 3.786874 37 H 4.559456 4.569072 4.300688 5.513003 5.517435 38 H 3.949044 2.841755 4.896189 4.994362 4.150328 39 H 3.343374 1.079620 6.517734 3.859914 2.142392 40 H 2.146494 3.859172 8.638270 1.078888 3.402966 41 H 3.828962 2.159402 8.837536 3.391557 1.079593 42 H 3.353977 4.695503 7.066774 4.018139 5.210610 43 H 7.544365 8.250338 2.210335 8.890061 9.512600 44 H 5.393430 4.647779 8.085984 5.858477 5.159875 45 H 9.205902 9.448174 2.733119 10.573898 10.793912 46 H 7.340216 6.554580 2.660498 8.578724 7.902894 47 H 11.206775 11.074427 4.640828 12.568409 12.452209 48 H 9.752091 8.752574 4.615230 10.962308 10.065348 21 22 23 24 25 21 C 0.000000 22 C 6.794852 0.000000 23 C 4.761406 8.801248 0.000000 24 C 7.897723 2.531738 9.738487 0.000000 25 C 2.087250 7.657524 5.201907 8.123924 0.000000 26 C 8.912027 3.017551 11.033366 1.399133 9.211117 27 C 8.144808 3.765026 9.693214 1.398743 8.035585 28 C 9.995906 4.397304 12.130000 2.417581 10.092659 29 C 9.315977 4.943854 10.919507 2.418359 9.028011 30 C 10.183225 5.202022 12.082837 2.792499 10.012857 31 C 11.438719 6.605202 13.347839 4.219155 11.126498 32 H 4.767298 4.221139 4.829874 5.677536 5.908267 33 H 3.238134 3.781275 6.088228 4.663577 3.880107 34 H 2.642261 4.407043 5.187305 5.938875 4.126775 35 H 6.316355 4.846942 5.700853 4.826874 6.494391 36 H 5.972334 5.788619 4.296147 6.344583 6.424869 37 H 6.863771 4.692650 5.909358 5.329434 7.510093 38 H 3.744357 5.590732 5.039702 5.600774 3.221237 39 H 4.667708 7.183085 3.362910 7.319399 4.212420 40 H 4.590470 8.503283 2.156440 9.960124 5.817957 41 H 5.634749 9.354097 2.137071 9.741053 5.273041 42 H 1.077113 6.822926 4.896194 8.239774 3.143660 43 H 7.510838 1.076284 9.768627 2.937797 8.441421 44 H 3.128142 8.504659 5.726854 8.733882 1.077067 45 H 8.999078 2.718876 11.276379 2.156665 9.516296 46 H 7.569934 4.027601 8.793627 2.139527 7.358948 47 H 10.825994 5.055030 13.115508 3.397024 10.980420 48 H 9.690899 5.882259 11.071081 3.398115 9.190877 26 27 28 29 30 26 C 0.000000 27 C 2.409107 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798885 6.118557 8.060097 7.492986 8.367612 33 H 5.703037 5.019539 6.813378 6.250693 7.053977 34 H 6.926564 6.458881 8.164610 7.770887 8.541747 35 H 6.179482 4.576021 7.105039 5.757883 6.928368 36 H 7.654749 6.269188 8.695746 7.498876 8.631329 37 H 6.517838 5.458068 7.591127 6.698857 7.673555 38 H 6.893554 5.307864 7.760132 6.386370 7.542524 39 H 8.694936 6.927767 9.576783 7.998582 9.270922 40 H 11.122730 10.214119 12.353507 11.538801 12.548562 41 H 11.112805 9.389694 12.037533 10.459804 11.744337 42 H 9.189158 8.640693 10.351850 9.866902 10.664708 43 H 2.907821 4.307814 4.240813 5.305468 5.281128 44 H 9.823860 8.506200 10.604113 9.391053 10.408741 45 H 1.080614 3.394026 2.125300 3.863584 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372349 3.318449 0.000000 34 H 9.911820 2.561016 1.772582 0.000000 35 H 8.163817 3.051389 4.246985 4.686940 0.000000 36 H 9.900565 2.502254 4.720186 4.512602 1.770709 37 H 8.970852 2.478025 4.895065 4.821553 1.768282 38 H 8.715555 4.021781 2.545520 3.482430 3.454948 39 H 10.417538 4.279213 4.488036 4.651785 3.449028 40 H 13.901891 4.516218 6.118419 4.701563 6.455078 41 H 12.882416 5.766744 6.551517 6.203976 5.486525 42 H 11.966143 4.685988 3.630044 2.540457 6.708441 43 H 6.613988 5.154433 4.596495 5.166902 5.905073 44 H 11.435192 6.842522 4.767330 5.174756 7.103105 45 H 4.570224 6.834375 5.857753 6.893448 6.666058 46 H 4.584428 5.546683 4.583334 6.002905 3.685547 47 H 2.667837 8.937478 7.673700 8.976863 8.132721 48 H 2.667356 8.015642 6.771113 8.334026 5.953179 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935820 4.793014 0.000000 39 H 3.063008 4.609910 2.380272 0.000000 40 H 4.976356 6.180881 5.966163 4.938723 0.000000 41 H 4.437153 6.202113 4.704955 2.493162 4.286208 42 H 6.206798 6.988935 4.556951 5.337488 4.234671 43 H 6.830250 5.665613 6.565846 8.234532 9.341552 44 H 7.102227 8.264603 3.738050 4.568028 6.585538 45 H 7.990443 6.770996 7.381330 9.192146 11.158470 46 H 5.410937 4.801542 4.454142 5.926728 9.462274 47 H 9.691121 8.522464 8.767286 10.625009 13.251748 48 H 7.718630 7.074538 6.512818 7.983304 11.878990 41 42 43 44 45 41 H 0.000000 42 H 6.127781 0.000000 43 H 10.392977 7.469420 0.000000 44 H 5.467090 4.156406 9.292250 0.000000 45 H 11.550024 9.156998 2.243616 10.206107 0.000000 46 H 8.379806 8.124898 4.776832 7.802221 4.282163 47 H 13.082075 11.137131 4.688181 11.499429 2.448149 48 H 10.403693 10.326728 6.323735 9.446061 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901096 0.0620184 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3315871969 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2917717236 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1874. Iteration 1 A*A^-1 deviation from orthogonality is 4.90D-15 for 1329 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1874. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1651 1497. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000671 -0.000003244 -0.000001998 2 9 0.000000403 -0.000003329 -0.000000853 3 9 0.000000071 0.000000040 -0.000000549 4 8 -0.000000256 0.000001418 0.000000632 5 7 -0.000000393 -0.000001714 0.000002839 6 7 0.000000264 0.000000102 -0.000001373 7 7 -0.000000886 -0.000000153 0.000004106 8 7 -0.000001022 -0.000002041 0.000004972 9 7 -0.000000374 0.000004777 0.000000374 10 6 -0.000000034 -0.000000254 0.000000030 11 6 0.000000465 -0.000000652 -0.000001823 12 6 -0.000000195 -0.000001784 0.000001323 13 6 0.000000030 -0.000000220 -0.000000122 14 6 0.000000575 0.000001036 -0.000003066 15 6 0.000000384 -0.000001040 -0.000001765 16 6 0.000000304 -0.000001686 -0.000000572 17 6 -0.000000115 0.000001419 0.000000177 18 6 0.000000420 -0.000000650 -0.000001289 19 6 0.000000232 -0.000001683 -0.000000699 20 6 -0.000000090 0.000001537 0.000000004 21 6 -0.000000546 -0.000002939 0.000003639 22 6 0.000000509 -0.000002489 -0.000001702 23 6 0.000000122 -0.000000033 -0.000000364 24 6 0.000000125 0.000000457 -0.000000975 25 6 -0.000001001 -0.000000613 0.000005167 26 6 0.000000240 -0.000000219 -0.000001058 27 6 -0.000000019 0.000002319 -0.000000548 28 6 0.000000104 0.000000873 -0.000000722 29 6 -0.000000150 0.000003446 -0.000000235 30 6 -0.000000116 0.000002692 -0.000000230 31 6 -0.000000332 0.000003841 0.000000087 32 1 0.000000632 -0.000001803 -0.000002385 33 1 -0.000000254 -0.000001639 0.000001641 34 1 0.000000044 -0.000003144 0.000000800 35 1 0.000000409 0.000002198 -0.000002594 36 1 0.000000582 0.000001338 -0.000003192 37 1 0.000000893 0.000000718 -0.000004423 38 1 -0.000000485 0.000001422 0.000001897 39 1 -0.000000278 0.000002620 0.000000469 40 1 0.000000410 -0.000002889 -0.000001012 41 1 -0.000000239 0.000002789 0.000000239 42 1 -0.000000411 -0.000004207 0.000003141 43 1 0.000000573 -0.000003425 -0.000001681 44 1 -0.000001363 0.000000445 0.000006227 45 1 0.000000399 -0.000001654 -0.000001325 46 1 -0.000000075 0.000002865 -0.000000564 47 1 0.000000113 0.000000308 -0.000000721 48 1 -0.000000339 0.000004847 0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006227 RMS 0.000001818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000029 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 90 DE= -4.37D-11 DEPred=-2.97D-11 R= 1.47D+00 Trust test= 1.47D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00066 0.00248 0.00346 0.00379 0.00646 Eigenvalues --- 0.00797 0.00990 0.01268 0.01450 0.01609 Eigenvalues --- 0.01748 0.01875 0.01956 0.02122 0.02124 Eigenvalues --- 0.02180 0.02184 0.02196 0.02230 0.02234 Eigenvalues --- 0.02243 0.02245 0.02256 0.02282 0.02287 Eigenvalues --- 0.02301 0.02316 0.02320 0.02333 0.02483 Eigenvalues --- 0.02537 0.02559 0.03176 0.03530 0.03969 Eigenvalues --- 0.04941 0.05221 0.05243 0.05372 0.05593 Eigenvalues --- 0.05675 0.05747 0.06038 0.06559 0.06709 Eigenvalues --- 0.07749 0.08335 0.08643 0.09398 0.12661 Eigenvalues --- 0.14697 0.15487 0.15583 0.15988 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16013 0.16016 Eigenvalues --- 0.16034 0.16056 0.16094 0.16602 0.17268 Eigenvalues --- 0.18174 0.19937 0.20696 0.21866 0.22236 Eigenvalues --- 0.22513 0.22863 0.23168 0.23972 0.24038 Eigenvalues --- 0.24263 0.24457 0.24723 0.24979 0.25095 Eigenvalues --- 0.25230 0.25866 0.26701 0.27182 0.28014 Eigenvalues --- 0.28698 0.29508 0.30027 0.30390 0.32086 Eigenvalues --- 0.32711 0.33324 0.33966 0.34751 0.34964 Eigenvalues --- 0.34998 0.35061 0.35364 0.35540 0.35918 Eigenvalues --- 0.35941 0.35959 0.36002 0.36037 0.36083 Eigenvalues --- 0.36165 0.36320 0.36469 0.36526 0.36932 Eigenvalues --- 0.37705 0.41820 0.42187 0.42521 0.43038 Eigenvalues --- 0.43570 0.44865 0.45451 0.46393 0.46882 Eigenvalues --- 0.47150 0.47478 0.48045 0.48195 0.48390 Eigenvalues --- 0.48645 0.49944 0.50203 0.51796 0.52561 Eigenvalues --- 0.53585 0.53864 0.56129 0.57363 0.61825 Eigenvalues --- 0.65438 0.66846 1.28874 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-1.35270070D-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: 0.67666 0.32334 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001908 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 0.00000 -0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 0.00000 -0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 -0.00000 0.00000 -0.00000 2.65791 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 0.00000 2.73099 R9 2.53000 0.00000 0.00000 -0.00000 0.00000 2.53000 R10 2.44779 -0.00000 -0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 0.00000 -0.00000 0.00000 0.00000 2.59995 R12 2.49499 -0.00000 -0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 -0.00000 0.00000 0.00000 2.49663 R14 2.55516 -0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 -0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 -0.00000 0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 -0.00000 0.00000 -0.00000 2.83492 R21 2.06056 -0.00000 -0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 -0.00000 -0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 -0.00000 -0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 -0.00000 0.00000 2.63089 R26 2.05413 0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 0.00000 0.00000 -0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 0.00000 -0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 -0.00000 0.00000 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-0.00000 0.00000 -3.14101 D115 3.13999 0.00000 -0.00000 0.00000 0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13902 -0.00000 -0.00000 -0.00000 -0.00000 3.13902 D120 -0.00116 -0.00000 -0.00000 0.00000 -0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 -0.00000 0.00000 0.00057 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 -0.00000 -0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-5.656494D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747131 -1.563765 2.599358 2 9 0 -3.557643 -0.956618 1.729432 3 9 0 -6.923128 -0.957281 -1.513405 4 8 0 -0.782901 0.324086 -1.209760 5 7 0 -2.191446 1.985877 0.816338 6 7 0 1.565467 -1.040961 0.233174 7 7 0 -1.983726 2.729471 -0.291367 8 7 0 -3.807505 3.454273 0.812049 9 7 0 8.668229 0.759162 -1.745512 10 6 0 -1.504157 -0.181154 -0.113047 11 6 0 -0.862871 -1.542495 0.272664 12 6 0 -1.381601 0.814057 1.060323 13 6 0 -2.968660 -0.393865 -0.487143 14 6 0 -0.774669 -2.470215 -0.935756 15 6 0 0.493709 -1.360421 0.886717 16 6 0 -3.929640 -0.773782 0.442631 17 6 0 -3.407232 -0.212313 -1.795936 18 6 0 2.658688 -0.932241 1.061401 19 6 0 -5.260512 -0.969856 0.133249 20 6 0 -4.733908 -0.398507 -2.159672 21 6 0 -3.287268 2.421195 1.450456 22 6 0 2.399404 -1.179307 2.382294 23 6 0 -5.637023 -0.774500 -1.183375 24 6 0 3.956221 -0.572928 0.480105 25 6 0 -2.977918 3.597057 -0.246089 26 6 0 5.120897 -0.526538 1.254024 27 6 0 4.038269 -0.268029 -0.882535 28 6 0 6.333168 -0.183609 0.688076 29 6 0 5.245823 0.075513 -1.460233 30 6 0 6.401974 0.119881 -0.675904 31 6 0 7.652159 0.472724 -1.265726 32 1 0 -1.515927 -1.984384 1.025805 33 1 0 -0.339409 1.116159 1.146259 34 1 0 -1.705988 0.376734 1.999348 35 1 0 -0.102077 -2.047193 -1.677537 36 1 0 -1.756506 -2.606819 -1.385826 37 1 0 -0.393718 -3.443806 -0.632914 38 1 0 -1.027707 1.259997 -1.300212 39 1 0 -2.679605 0.076292 -2.539472 40 1 0 -5.971672 -1.260269 0.890817 41 1 0 -5.066795 -0.256794 -3.176838 42 1 0 -3.654547 1.967367 2.355619 43 1 0 3.074142 -1.158205 3.220550 44 1 0 -3.100050 4.356492 -1.000023 45 1 0 5.085399 -0.764411 2.307534 46 1 0 3.139022 -0.303913 -1.478821 47 1 0 7.227488 -0.151423 1.293072 48 1 0 5.300220 0.310085 -2.513412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433562 0.000000 3 F 8.724420 4.673594 0.000000 4 O 4.518224 4.240075 6.279847 0.000000 5 N 4.941088 3.370238 6.039759 2.974999 0.000000 6 N 2.557699 5.337804 8.666820 3.075751 4.859653 7 N 5.851986 4.488663 6.283566 2.841004 1.350219 8 N 7.008557 4.512204 5.880191 4.799376 2.183541 9 N 9.328327 12.825407 15.687271 9.476296 11.224992 10 C 3.786430 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118849 6.345016 2.384973 3.809213 12 C 3.543186 2.884121 6.361622 2.398289 1.445177 13 C 4.970136 2.361524 4.124132 2.411467 2.822463 14 C 3.954055 4.139945 6.358160 2.807715 4.993380 15 C 1.743190 4.157724 7.805932 2.976997 4.291005 16 C 5.210348 1.351913 3.580603 3.719902 3.282787 17 C 6.197077 3.606222 3.605042 2.741977 3.624107 18 C 2.533413 6.252170 9.921767 4.310576 5.665622 19 C 6.521211 2.334039 2.340068 4.850459 4.315336 20 C 7.351733 4.101246 2.350015 4.127340 4.583235 21 C 5.785867 3.400080 5.780834 4.212656 1.338818 22 C 1.710243 5.996851 10.106205 5.028927 5.791935 23 C 7.462535 3.583495 1.340296 4.976956 4.846704 24 C 3.971303 7.626676 11.067161 5.110730 6.667409 25 C 6.971846 4.997471 6.157334 4.056982 2.084033 26 C 4.692077 8.702185 12.365384 6.453574 7.744298 27 C 4.963275 8.061910 11.001149 4.868404 6.839270 28 C 6.063137 9.975475 13.460106 7.382274 8.797282 29 C 6.277399 9.420205 12.212815 6.039043 8.009072 30 C 6.748278 10.302352 13.394776 7.207575 8.919395 31 C 8.171021 11.690751 14.647363 8.436556 10.174537 32 H 2.788265 2.391651 6.061382 3.296075 4.032762 33 H 3.236365 3.872147 7.397184 2.524854 2.072510 34 H 3.184861 2.297674 6.429430 3.339645 2.055364 35 H 4.387104 4.973703 6.909529 2.511036 5.181750 36 H 4.820565 3.958799 5.425056 3.093397 5.111903 37 H 3.909433 4.666605 7.042107 3.831608 5.900306 38 H 5.131309 4.526887 6.302203 0.971618 2.522098 39 H 6.390608 4.478994 4.486488 2.329597 3.891821 40 H 6.939275 2.573523 2.603335 5.817727 4.983284 41 H 8.299056 5.180616 2.589144 4.749585 5.407648 42 H 5.648280 2.991854 5.848635 4.864015 2.123768 43 H 2.442404 6.800340 11.063277 6.058185 6.587252 44 H 7.925010 5.990697 6.566251 4.655477 3.121625 45 H 4.420938 8.664485 12.603233 6.927707 7.920872 46 H 4.892843 7.454142 10.083400 3.980988 6.238974 47 H 6.759890 10.823945 14.448725 8.405749 9.670142 48 H 7.098052 9.902929 12.329496 6.221260 8.367830 6 7 8 9 10 6 N 0.000000 7 N 5.204620 0.000000 8 N 7.029299 2.251452 0.000000 9 N 7.589788 10.929812 13.017245 0.000000 10 C 3.206513 2.955253 4.401993 10.345365 0.000000 11 C 2.479903 4.452431 5.824903 10.010620 1.553471 12 C 3.579173 2.420420 3.594076 10.434309 1.543458 13 C 4.636367 3.280801 4.147255 11.761384 1.526422 14 C 2.980838 5.377154 6.881313 10.012637 2.539449 15 C 1.295314 4.924712 6.456570 8.845566 2.526196 16 C 5.505584 4.074078 4.245920 12.878050 2.557919 17 C 5.434306 3.597803 4.517262 12.114581 2.540626 18 C 1.375832 6.065487 7.817629 6.845012 4.390073 19 C 6.827080 4.960105 4.705838 14.160828 3.846155 20 C 6.769090 4.564900 4.953107 13.458418 3.829779 21 C 6.084187 2.197318 1.321159 12.486412 3.520830 22 C 2.309396 6.452817 7.903256 7.752071 4.739286 23 C 7.345303 5.140046 5.021093 14.398207 4.310249 24 C 2.448620 6.839882 8.752370 5.378741 5.506455 25 C 6.510242 1.320293 1.352130 12.080342 4.057653 26 C 3.734682 7.966524 9.785630 4.820146 6.773442 27 C 2.820812 6.752697 8.847786 4.820413 5.596262 28 C 4.865487 8.866570 10.774173 3.501954 7.878164 29 C 4.202281 7.789487 9.926833 3.501660 6.887889 30 C 5.056262 8.790779 10.842769 2.586243 7.931856 31 C 6.448703 9.944475 12.022092 1.159586 9.251722 32 H 3.318629 4.916727 5.905591 10.905241 2.132783 33 H 3.019179 2.715387 4.195970 9.467171 2.150701 34 H 3.978900 3.295434 3.911176 11.036059 2.194125 35 H 2.728373 5.317762 7.084798 9.208611 2.809904 36 H 4.013548 5.452106 6.765655 10.960579 2.750908 37 H 3.219033 6.383896 7.831050 10.050955 3.485432 38 H 3.790809 2.022645 4.123563 9.719069 1.926988 39 H 5.191960 3.546488 4.890358 11.396053 2.708411 40 H 7.568953 5.763619 5.188134 15.011830 4.704352 41 H 7.498666 5.171947 5.591874 13.846723 4.699460 42 H 6.387750 3.221642 2.148695 13.043383 3.915946 43 H 3.348770 7.282143 8.627449 7.722168 5.747027 44 H 7.240188 2.096561 2.144317 12.328379 4.891199 45 H 4.095042 8.302652 9.955777 5.620065 7.044264 46 H 2.439312 6.070751 8.223520 5.636788 4.841439 47 H 5.828649 9.780412 11.619100 3.483948 8.844189 48 H 4.828814 7.990418 10.192903 3.483507 7.232055 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053863 0.000000 15 C 1.500173 2.876679 3.848340 2.482303 0.000000 16 C 3.166209 3.065172 1.390071 3.838187 4.484124 17 C 3.538681 3.648949 1.392209 3.573293 4.871562 18 C 3.660040 4.401534 5.861304 4.259336 2.213818 19 C 4.436958 4.368954 2.443201 4.849395 5.816469 20 C 4.712738 4.803816 2.431764 4.633090 6.126479 21 C 4.793301 2.523224 3.432253 5.994418 5.377193 22 C 3.901908 4.474049 6.137321 4.769763 2.429245 23 C 5.049990 5.066193 2.783843 5.155507 6.497266 24 C 4.920034 5.545515 6.994399 5.290149 3.574139 25 C 5.581893 3.464106 3.998206 6.491667 6.157275 26 C 6.148228 6.642078 8.275881 6.582607 4.716052 27 C 5.194220 5.858379 7.019204 5.293092 4.109438 28 C 7.334992 7.787912 9.378132 7.641122 5.960170 29 C 6.552635 7.128913 8.285225 6.557601 5.491145 30 C 7.512739 8.005024 9.386605 7.634155 6.288138 31 C 8.884452 9.334658 10.684521 8.932032 7.696548 32 H 1.090399 2.801876 2.632336 2.152491 2.108865 33 H 2.847038 1.088493 3.444001 4.169690 2.625814 34 H 2.715828 1.085470 2.893233 4.193722 3.015679 35 H 2.153325 4.161708 3.516793 1.086999 2.720664 36 H 2.163783 4.222155 2.678454 1.088682 3.432408 37 H 2.157582 4.687469 3.994210 1.088447 2.727140 38 H 3.217930 2.428216 2.676498 3.756507 3.736838 39 H 3.718750 3.897132 2.125242 3.561655 4.885983 40 H 5.153797 5.039872 3.415774 5.639963 6.466158 41 H 5.587939 5.716722 3.414003 5.323911 6.974931 42 H 4.944824 2.859055 3.758610 6.230488 5.517234 43 H 4.933333 5.330107 7.130684 5.814601 3.485154 44 H 6.436050 4.443752 4.779770 7.212174 7.011276 45 H 6.334668 6.772680 8.533193 6.911518 4.843301 46 H 4.540588 5.304069 6.188320 4.506081 3.702657 47 H 8.272256 8.666184 10.353231 8.624325 6.853509 48 H 7.012700 7.594229 8.542582 6.864644 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619218 6.743742 0.000000 19 C 1.380356 2.780337 7.973494 0.000000 20 C 2.749484 1.388180 8.081502 2.420999 0.000000 21 C 3.411191 4.181963 6.837492 4.138592 4.803802 22 C 6.632009 7.218706 1.368586 7.986012 8.492541 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888507 7.715624 1.466493 9.231794 9.083898 25 C 4.525963 4.134929 7.348156 5.119651 4.765484 26 C 9.090198 9.062559 2.502832 10.451139 10.430096 27 C 8.093171 7.501526 2.474532 9.380389 8.865619 28 C 10.282693 10.052190 3.768504 11.633547 11.429612 29 C 9.409108 8.664346 3.750663 10.677783 10.015435 30 C 10.430340 9.878530 4.258800 11.741202 11.246252 31 C 11.773289 11.093265 5.685438 13.068100 12.448810 32 H 2.762546 3.831383 4.305309 3.980934 4.797674 33 H 4.117855 4.453413 3.632042 5.440120 5.703948 34 H 2.948166 4.200641 4.652264 4.234415 5.202571 35 H 4.557074 3.782176 4.045581 5.572168 4.940089 36 H 3.380206 2.937132 5.318559 4.155153 3.786872 37 H 4.559448 4.569074 4.300680 5.512995 5.517435 38 H 3.949047 2.841756 4.896186 4.994366 4.150330 39 H 3.343374 1.079620 6.517730 3.859914 2.142392 40 H 2.146494 3.859172 8.638277 1.078888 3.402966 41 H 3.828962 2.159402 8.837533 3.391557 1.079593 42 H 3.353967 4.695485 7.066800 4.018125 5.210589 43 H 7.544373 8.250336 2.210335 8.890070 9.512601 44 H 5.393438 4.647775 8.085990 5.858487 5.159873 45 H 9.205915 9.448177 2.733118 10.573911 10.793915 46 H 7.340214 6.554571 2.660498 8.578719 7.902882 47 H 11.206787 11.074428 4.640827 12.568419 12.452209 48 H 9.752091 8.752565 4.615230 10.962305 10.065335 21 22 23 24 25 21 C 0.000000 22 C 6.794864 0.000000 23 C 4.761395 8.801252 0.000000 24 C 7.897752 2.531738 9.738487 0.000000 25 C 2.087250 7.657522 5.201909 8.123941 0.000000 26 C 8.912068 3.017552 11.033370 1.399133 9.211144 27 C 8.144831 3.765025 9.693209 1.398743 8.035598 28 C 9.995950 4.397304 12.130002 2.417581 10.092692 29 C 9.316006 4.943854 10.919501 2.418359 9.028030 30 C 10.183264 5.202022 12.082835 2.792499 10.012885 31 C 11.438761 6.605202 13.347836 4.219155 11.126530 32 H 4.767295 4.221141 4.829879 5.677535 5.908267 33 H 3.238137 3.781276 6.088227 4.663605 3.880105 34 H 2.642262 4.407058 5.187302 5.938903 4.126775 35 H 6.316349 4.846944 5.700840 4.826868 6.494387 36 H 5.972324 5.788619 4.296137 6.344577 6.424868 37 H 6.863767 4.692650 5.909353 5.329420 7.510092 38 H 3.744352 5.590720 5.039705 5.600776 3.221234 39 H 4.667692 7.183081 3.362910 7.319393 4.212408 40 H 4.590468 8.503293 2.156440 9.960130 5.817967 41 H 5.634730 9.354096 2.137071 9.741046 5.273032 42 H 1.077113 6.822946 4.896174 8.239809 3.143660 43 H 7.510850 1.076284 9.768632 2.937797 8.441417 44 H 3.128142 8.504654 5.726860 8.733895 1.077067 45 H 8.999123 2.718877 11.276386 2.156665 9.516327 46 H 7.569946 4.027600 8.793618 2.139527 7.358951 47 H 10.826044 5.055031 13.115513 3.397024 10.980457 48 H 9.690923 5.882258 11.071071 3.398115 9.190893 26 27 28 29 30 26 C 0.000000 27 C 2.409107 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798884 6.118556 8.060096 7.492985 8.367610 33 H 5.703070 5.019566 6.813414 6.250725 7.054012 34 H 6.926598 6.458905 8.164646 7.770914 8.541779 35 H 6.179474 4.576015 7.105029 5.757876 6.928359 36 H 7.654740 6.269183 8.695737 7.498870 8.631320 37 H 6.517819 5.458056 7.591106 6.698842 7.673535 38 H 6.893560 5.307865 7.760140 6.386375 7.542532 39 H 8.694932 6.927758 9.576779 7.998572 9.270915 40 H 11.122741 10.214120 12.353517 11.538802 12.548568 41 H 11.112801 9.389682 12.037527 10.459791 11.744327 42 H 9.189205 8.640721 10.351901 9.866936 10.664753 43 H 2.907822 4.307813 4.240815 5.305468 5.281129 44 H 9.823883 8.506210 10.604141 9.391068 10.408765 45 H 1.080614 3.394026 2.125300 3.863584 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764338 0.000000 33 H 8.372386 3.318444 0.000000 34 H 9.911854 2.561013 1.772582 0.000000 35 H 8.163807 3.051389 4.246993 4.686943 0.000000 36 H 9.900555 2.502253 4.720189 4.512598 1.770709 37 H 8.970830 2.478026 4.895068 4.821553 1.768282 38 H 8.715565 4.021782 2.545519 3.482430 3.454949 39 H 10.417531 4.279221 4.488035 4.651782 3.449025 40 H 13.901897 4.516219 6.118420 4.701562 6.455063 41 H 12.882404 5.766753 6.551515 6.203973 5.486516 42 H 11.966190 4.685983 3.630048 2.540458 6.708434 43 H 6.613988 5.154435 4.596492 5.166915 5.905075 44 H 11.435220 6.842524 4.767329 5.174756 7.103101 45 H 4.570224 6.834374 5.857785 6.893484 6.666050 46 H 4.584428 5.546683 4.583354 6.002921 3.685545 47 H 2.667837 8.937476 7.673737 8.976902 8.132711 48 H 2.667356 8.015641 6.771142 8.334050 5.953172 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935828 4.793015 0.000000 39 H 3.063020 4.609917 2.380271 0.000000 40 H 4.976337 6.180871 5.966167 4.938723 0.000000 41 H 4.437156 6.202116 4.704956 2.493162 4.286208 42 H 6.206782 6.988929 4.556946 5.337470 4.234661 43 H 6.830251 5.665616 6.565832 8.234526 9.341564 44 H 7.102228 8.264602 3.738047 4.568018 6.585552 45 H 7.990434 6.770975 7.381336 9.192145 11.158485 46 H 5.410935 4.801535 4.454139 5.926716 9.462271 47 H 9.691110 8.522440 8.767296 10.625006 13.251762 48 H 7.718624 7.074525 6.512822 7.983292 11.878988 41 42 43 44 45 41 H 0.000000 42 H 6.127758 0.000000 43 H 10.392976 7.469441 0.000000 44 H 5.467085 4.156406 9.292242 0.000000 45 H 11.550023 9.157051 2.243619 10.206133 0.000000 46 H 8.379792 8.124914 4.776831 7.802221 4.282163 47 H 13.082071 11.137188 4.688183 11.499462 2.448149 48 H 10.403676 10.326757 6.323734 9.446073 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901098 0.0620183 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3311492246 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2913337467 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3633 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2927. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3633 238. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000638 -0.000003264 -0.000002063 2 9 0.000000376 -0.000003300 -0.000000815 3 9 0.000000142 0.000000051 -0.000000508 4 8 -0.000000233 0.000001384 0.000000637 5 7 -0.000000545 -0.000001714 0.000003054 6 7 0.000000304 0.000000156 -0.000001450 7 7 -0.000000811 -0.000000259 0.000003831 8 7 -0.000000829 -0.000002207 0.000005094 9 7 -0.000000349 0.000004796 0.000000336 10 6 0.000000054 -0.000000348 0.000000017 11 6 0.000000399 -0.000000535 -0.000001854 12 6 -0.000000185 -0.000001785 0.000001352 13 6 0.000000031 -0.000000175 -0.000000143 14 6 0.000000610 0.000000986 -0.000003096 15 6 0.000000466 -0.000001091 -0.000001672 16 6 0.000000182 -0.000001722 -0.000000519 17 6 -0.000000122 0.000001412 0.000000157 18 6 0.000000245 -0.000000660 -0.000001331 19 6 0.000000296 -0.000001664 -0.000000684 20 6 -0.000000122 0.000001517 0.000000034 21 6 -0.000000597 -0.000002881 0.000003672 22 6 0.000000521 -0.000002549 -0.000001594 23 6 0.000000050 -0.000000020 -0.000000443 24 6 0.000000210 0.000000494 -0.000001014 25 6 -0.000001170 -0.000000432 0.000005205 26 6 0.000000298 -0.000000215 -0.000001004 27 6 -0.000000006 0.000002324 -0.000000649 28 6 0.000000099 0.000000926 -0.000000844 29 6 -0.000000029 0.000003414 -0.000000122 30 6 -0.000000026 0.000002743 -0.000000345 31 6 -0.000000557 0.000003763 0.000000252 32 1 0.000000628 -0.000001798 -0.000002367 33 1 -0.000000241 -0.000001624 0.000001637 34 1 0.000000057 -0.000003172 0.000000767 35 1 0.000000407 0.000002208 -0.000002581 36 1 0.000000591 0.000001343 -0.000003180 37 1 0.000000894 0.000000728 -0.000004417 38 1 -0.000000489 0.000001441 0.000001902 39 1 -0.000000269 0.000002601 0.000000466 40 1 0.000000402 -0.000002878 -0.000001025 41 1 -0.000000236 0.000002782 0.000000239 42 1 -0.000000355 -0.000004159 0.000003045 43 1 0.000000598 -0.000003418 -0.000001694 44 1 -0.000001340 0.000000441 0.000006194 45 1 0.000000372 -0.000001629 -0.000001321 46 1 -0.000000104 0.000002829 -0.000000546 47 1 0.000000102 0.000000334 -0.000000711 48 1 -0.000000356 0.000004824 0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006194 RMS 0.000001817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000041 Search for a local minimum. Step number 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 91 DE= -2.50D-11 DEPred=-5.66D-12 R= 4.42D+00 Trust test= 4.42D+00 RLast= 5.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00078 0.00228 0.00341 0.00389 0.00635 Eigenvalues --- 0.00795 0.00988 0.01279 0.01450 0.01608 Eigenvalues --- 0.01738 0.01875 0.01964 0.02122 0.02125 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02234 Eigenvalues --- 0.02243 0.02245 0.02256 0.02282 0.02286 Eigenvalues --- 0.02302 0.02316 0.02320 0.02334 0.02481 Eigenvalues --- 0.02539 0.02585 0.03179 0.03520 0.03999 Eigenvalues --- 0.04940 0.05210 0.05241 0.05373 0.05591 Eigenvalues --- 0.05675 0.05747 0.06032 0.06586 0.06672 Eigenvalues --- 0.07646 0.08324 0.08559 0.09399 0.12610 Eigenvalues --- 0.14708 0.15428 0.15588 0.15985 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16014 Eigenvalues --- 0.16028 0.16055 0.16092 0.16517 0.17252 Eigenvalues --- 0.18230 0.19870 0.20813 0.21876 0.22188 Eigenvalues --- 0.22616 0.22877 0.23109 0.23939 0.24054 Eigenvalues --- 0.24356 0.24439 0.24724 0.24976 0.25102 Eigenvalues --- 0.25233 0.25858 0.26724 0.27297 0.28131 Eigenvalues --- 0.28737 0.29536 0.30114 0.30387 0.32342 Eigenvalues --- 0.32706 0.33258 0.33956 0.34759 0.34962 Eigenvalues --- 0.34998 0.35061 0.35344 0.35559 0.35907 Eigenvalues --- 0.35936 0.35958 0.36005 0.36042 0.36075 Eigenvalues --- 0.36154 0.36323 0.36464 0.36520 0.36903 Eigenvalues --- 0.37670 0.41837 0.42195 0.42578 0.43042 Eigenvalues --- 0.43575 0.44966 0.45473 0.46434 0.46829 Eigenvalues --- 0.47074 0.47484 0.47972 0.48199 0.48382 Eigenvalues --- 0.48566 0.49845 0.49990 0.51754 0.52743 Eigenvalues --- 0.53557 0.53880 0.56141 0.57400 0.62293 Eigenvalues --- 0.65404 0.66925 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-2.86936177D-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: 0.46547 0.53453 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001581 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 -0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 -0.00000 0.00000 -0.00000 0.00000 3.23189 R3 2.55474 0.00000 -0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 0.00000 0.00000 -0.00000 0.00000 1.83609 R7 2.55154 0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 -0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 -0.00000 -0.00000 0.00000 0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 -0.00000 0.00000 -0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 -0.00000 0.00000 0.00000 2.49663 R14 2.55516 -0.00000 -0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 0.00000 -0.00000 0.00000 0.00000 2.19130 R16 2.93563 -0.00000 -0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 -0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 0.00000 0.00000 -0.00000 0.00000 2.05695 R23 2.05124 -0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 0.00000 0.00000 -0.00000 0.00000 2.62685 R25 2.63089 0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 -0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 -0.00000 -0.00000 0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 -0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 0.00000 0.00000 -0.00000 0.00000 2.58625 R33 2.77127 0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 -0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 -0.00000 -0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 -0.00000 -0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 -0.00000 -0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 -0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 -0.00000 -0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 0.00000 -0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 -0.00000 -0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 0.00000 -0.00000 0.00000 0.00000 2.04206 R45 2.61161 -0.00000 0.00000 -0.00000 0.00000 2.61161 R46 2.04011 0.00000 -0.00000 0.00000 0.00000 2.04011 R47 2.64378 -0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 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0.00000 -0.00000 -0.81325 D7 1.30911 -0.00000 -0.00000 0.00000 -0.00000 1.30911 D8 3.02681 0.00000 0.00000 -0.00000 0.00000 3.02681 D9 0.01442 0.00000 0.00000 0.00000 0.00000 0.01442 D10 -1.01124 0.00000 0.00000 0.00000 0.00000 -1.01124 D11 1.06462 0.00000 0.00000 -0.00000 0.00000 1.06463 D12 3.13166 0.00000 0.00000 -0.00000 0.00000 3.13166 D13 1.97131 0.00000 0.00001 -0.00000 0.00000 1.97132 D14 -2.23601 0.00000 0.00001 -0.00000 0.00000 -2.23600 D15 -0.16897 0.00000 0.00001 -0.00000 0.00000 -0.16896 D16 -0.02078 -0.00000 -0.00000 -0.00000 -0.00000 -0.02078 D17 3.12736 0.00000 -0.00000 -0.00000 -0.00000 3.12736 D18 -3.01615 -0.00000 -0.00000 0.00000 -0.00000 -3.01615 D19 0.13199 -0.00000 -0.00000 0.00000 -0.00000 0.13199 D20 -0.00466 -0.00000 -0.00000 -0.00000 -0.00000 -0.00466 D21 3.13141 -0.00000 -0.00000 -0.00000 -0.00000 3.13141 D22 0.00068 0.00000 0.00000 0.00000 0.00000 0.00069 D23 -3.13929 0.00000 0.00000 0.00000 0.00000 -3.13929 D24 -0.00381 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.13628 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D83 3.13587 0.00000 0.00000 0.00000 0.00000 3.13587 D84 -0.00559 -0.00000 0.00000 0.00000 0.00000 -0.00559 D85 0.00358 -0.00000 -0.00000 -0.00000 -0.00000 0.00358 D86 -3.13962 0.00000 -0.00000 0.00000 -0.00000 -3.13963 D87 -3.13977 -0.00000 -0.00000 -0.00000 -0.00000 -3.13977 D88 0.00021 -0.00000 -0.00000 -0.00000 -0.00000 0.00021 D89 -3.07206 -0.00000 -0.00001 -0.00000 -0.00001 -3.07207 D90 0.06922 -0.00000 -0.00001 0.00000 -0.00001 0.06921 D91 0.07136 -0.00000 -0.00001 0.00000 -0.00001 0.07135 D92 -3.07054 -0.00000 -0.00001 0.00000 -0.00001 -3.07055 D93 -3.14130 0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D94 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D95 -0.00254 -0.00000 0.00000 -0.00000 0.00000 -0.00254 D96 3.13806 -0.00000 0.00000 0.00000 0.00000 3.13806 D97 3.13968 -0.00000 -0.00000 -0.00000 -0.00000 3.13968 D98 -0.00090 -0.00000 -0.00000 -0.00000 -0.00000 -0.00090 D99 -0.00204 -0.00000 -0.00000 -0.00000 -0.00000 -0.00204 D100 3.14057 -0.00000 -0.00000 -0.00000 -0.00000 3.14057 D101 -3.13968 0.00000 -0.00000 0.00000 0.00000 -3.13968 D102 0.00714 0.00000 -0.00000 0.00000 -0.00000 0.00714 D103 0.00222 0.00000 -0.00000 0.00000 -0.00000 0.00222 D104 -3.13415 -0.00000 -0.00000 0.00000 -0.00000 -3.13415 D105 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D106 0.00050 -0.00000 -0.00000 -0.00000 -0.00000 0.00050 D107 -0.00138 -0.00000 0.00000 -0.00000 0.00000 -0.00138 D108 -3.14139 -0.00000 0.00000 -0.00000 0.00000 -3.14139 D109 -0.00167 -0.00000 0.00000 -0.00000 0.00000 -0.00167 D110 -3.14043 -0.00000 -0.00000 -0.00000 -0.00000 -3.14043 D111 3.13478 0.00000 0.00000 0.00000 0.00000 3.13478 D112 -0.00398 0.00000 0.00000 -0.00000 0.00000 -0.00398 D113 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D114 -3.14101 -0.00000 -0.00000 0.00000 0.00000 -3.14101 D115 3.13999 -0.00000 -0.00000 -0.00000 -0.00000 3.13999 D116 -0.00103 0.00000 -0.00000 0.00000 -0.00000 -0.00103 D117 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D120 -0.00116 0.00000 0.00000 -0.00000 0.00000 -0.00116 D121 0.00057 0.00000 -0.00000 0.00000 0.00000 0.00057 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-7.157651D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563793 2.599350 2 9 0 -3.557637 -0.956603 1.729438 3 9 0 -6.923137 -0.957267 -1.513384 4 8 0 -0.782903 0.324072 -1.209773 5 7 0 -2.191430 1.985875 0.816329 6 7 0 1.565463 -1.040966 0.233171 7 7 0 -1.983716 2.729463 -0.291382 8 7 0 -3.807480 3.454280 0.812048 9 7 0 8.668220 0.759198 -1.745496 10 6 0 -1.504156 -0.181161 -0.113055 11 6 0 -0.862874 -1.542504 0.272657 12 6 0 -1.381589 0.814053 1.060312 13 6 0 -2.968662 -0.393867 -0.487143 14 6 0 -0.774675 -2.470225 -0.935762 15 6 0 0.493705 -1.360435 0.886711 16 6 0 -3.929639 -0.773772 0.442637 17 6 0 -3.407238 -0.212320 -1.795936 18 6 0 2.658684 -0.932251 1.061400 19 6 0 -5.260514 -0.969841 0.133262 20 6 0 -4.733917 -0.398510 -2.159665 21 6 0 -3.287244 2.421202 1.450455 22 6 0 2.399400 -1.179330 2.382290 23 6 0 -5.637030 -0.774491 -1.183362 24 6 0 3.956216 -0.572929 0.480107 25 6 0 -2.977903 3.597055 -0.246098 26 6 0 5.120889 -0.526532 1.254030 27 6 0 4.038265 -0.268027 -0.882532 28 6 0 6.333160 -0.183594 0.688085 29 6 0 5.245818 0.075525 -1.460227 30 6 0 6.401967 0.119899 -0.675894 31 6 0 7.652151 0.472751 -1.265712 32 1 0 -1.515932 -1.984390 1.025799 33 1 0 -0.339394 1.116150 1.146240 34 1 0 -1.705971 0.376734 1.999340 35 1 0 -0.102079 -2.047207 -1.677542 36 1 0 -1.756511 -2.606824 -1.385834 37 1 0 -0.393729 -3.443818 -0.632918 38 1 0 -1.027706 1.259984 -1.300227 39 1 0 -2.679613 0.076276 -2.539476 40 1 0 -5.971673 -1.260245 0.890835 41 1 0 -5.066807 -0.256802 -3.176830 42 1 0 -3.654517 1.967380 2.355622 43 1 0 3.074138 -1.158235 3.220546 44 1 0 -3.100038 4.356487 -1.000034 45 1 0 5.085390 -0.764407 2.307539 46 1 0 3.139020 -0.303916 -1.478821 47 1 0 7.227478 -0.151403 1.293084 48 1 0 5.300217 0.310098 -2.513404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433557 0.000000 3 F 8.724415 4.673594 0.000000 4 O 4.518234 4.240075 6.279847 0.000000 5 N 4.941096 3.370233 6.039760 2.975000 0.000000 6 N 2.557699 5.337798 8.666821 3.075750 4.859638 7 N 5.851999 4.488655 6.283562 2.841003 1.350219 8 N 7.008563 4.512197 5.880196 4.799378 2.183541 9 N 9.328326 12.825394 15.687273 9.476289 11.224958 10 C 3.786435 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118852 6.345016 2.384974 3.809212 12 C 3.543194 2.884118 6.361623 2.398289 1.445177 13 C 4.970136 2.361523 4.124132 2.411467 2.822463 14 C 3.954050 4.139954 6.358166 2.807712 4.993380 15 C 1.743189 4.157721 7.805930 2.977001 4.291001 16 C 5.210345 1.351913 3.580603 3.719902 3.282784 17 C 6.197077 3.606222 3.605042 2.741977 3.624110 18 C 2.533413 6.252161 9.921765 4.310579 5.665609 19 C 6.521205 2.334039 2.340068 4.850459 4.315334 20 C 7.351731 4.101246 2.350015 4.127339 4.583238 21 C 5.785870 3.400075 5.780840 4.212658 1.338818 22 C 1.710243 5.996843 10.106201 5.028935 5.791933 23 C 7.462531 3.583495 1.340296 4.976955 4.846704 24 C 3.971303 7.626665 11.067161 5.110729 6.667389 25 C 6.971856 4.997463 6.157332 4.056983 2.084033 26 C 4.692077 8.702172 12.365382 6.453574 7.744274 27 C 4.963275 8.061902 11.001153 4.868401 6.839247 28 C 6.063137 9.975461 13.460105 7.382272 8.797253 29 C 6.277399 9.420195 12.212819 6.039038 8.009045 30 C 6.748278 10.302340 13.394778 7.207571 8.919365 31 C 8.171020 11.690737 14.647366 8.436550 10.174504 32 H 2.788262 2.391655 6.061377 3.296074 4.032763 33 H 3.236380 3.872146 7.397184 2.524853 2.072510 34 H 3.184863 2.297673 6.429433 3.339645 2.055364 35 H 4.387099 4.973712 6.909540 2.511034 5.181749 36 H 4.820561 3.958813 5.425065 3.093391 5.111904 37 H 3.909425 4.666613 7.042110 3.831607 5.900306 38 H 5.131321 4.526884 6.302201 0.971618 2.522098 39 H 6.390611 4.478994 4.486488 2.329597 3.891827 40 H 6.939268 2.573523 2.603334 5.817727 4.983281 41 H 8.299055 5.180616 2.589144 4.749585 5.407653 42 H 5.648279 2.991851 5.848645 4.864018 2.123768 43 H 2.442404 6.800331 11.063272 6.058194 6.587252 44 H 7.925021 5.990688 6.566247 4.655478 3.121625 45 H 4.420938 8.664471 12.603228 6.927707 7.920850 46 H 4.892843 7.454136 10.083406 3.980985 6.238955 47 H 6.759890 10.823930 14.448722 8.405746 9.670112 48 H 7.098052 9.902920 12.329503 6.221254 8.367803 6 7 8 9 10 6 N 0.000000 7 N 5.204610 0.000000 8 N 7.029286 2.251451 0.000000 9 N 7.589787 10.929782 13.017204 0.000000 10 C 3.206508 2.955252 4.401994 10.345355 0.000000 11 C 2.479903 4.452430 5.824903 10.010621 1.553470 12 C 3.579158 2.420420 3.594076 10.434281 1.543458 13 C 4.636365 3.280798 4.147258 11.761379 1.526422 14 C 2.980843 5.377153 6.881317 10.012647 2.539450 15 C 1.295314 4.924712 6.456567 8.845566 2.526196 16 C 5.505580 4.074072 4.245918 12.878043 2.557919 17 C 5.434306 3.597803 4.517271 12.114581 2.540626 18 C 1.375832 6.065480 7.817615 6.845012 4.390070 19 C 6.827078 4.960098 4.705837 14.160824 3.846155 20 C 6.769091 4.564899 4.953116 13.458421 3.829779 21 C 6.084172 2.197318 1.321159 12.486371 3.520832 22 C 2.309396 6.452821 7.903251 7.752071 4.739287 23 C 7.345303 5.140042 5.021098 14.398207 4.310249 24 C 2.448620 6.839867 8.752347 5.378740 5.506449 25 C 6.510232 1.320293 1.352130 12.080306 4.057653 26 C 3.734682 7.966506 9.785602 4.820146 6.773435 27 C 2.820812 6.752679 8.847762 4.820413 5.596255 28 C 4.865487 8.866548 10.774139 3.501954 7.878156 29 C 4.202281 7.789464 9.926804 3.501660 6.887881 30 C 5.056262 8.790754 10.842734 2.586243 7.931848 31 C 6.448703 9.944446 12.022053 1.159586 9.251713 32 H 3.318630 4.916727 5.905592 10.905242 2.132782 33 H 3.019160 2.715388 4.195969 9.467136 2.150700 34 H 3.978883 3.295434 3.911176 11.036028 2.194126 35 H 2.728376 5.317760 7.084802 9.208620 2.809905 36 H 4.013552 5.452102 6.765660 10.960588 2.750908 37 H 3.219043 6.383894 7.831053 10.050975 3.485432 38 H 3.790806 2.022645 4.123565 9.719055 1.926988 39 H 5.191962 3.546492 4.890370 11.396056 2.708411 40 H 7.568951 5.763611 5.188130 15.011824 4.704352 41 H 7.498668 5.171947 5.591886 13.846730 4.699460 42 H 6.387733 3.221642 2.148695 13.043340 3.915948 43 H 3.348770 7.282151 8.627446 7.722168 5.747029 44 H 7.240179 2.096561 2.144317 12.328345 4.891199 45 H 4.095043 8.302637 9.955750 5.620065 7.044258 46 H 2.439312 6.070735 8.223502 5.636788 4.841433 47 H 5.828649 9.780389 11.619064 3.483948 8.844181 48 H 4.828813 7.990394 10.192873 3.483507 7.232047 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053867 0.000000 15 C 1.500173 2.876675 3.848339 2.482303 0.000000 16 C 3.166211 3.065171 1.390071 3.838195 4.484122 17 C 3.538679 3.648951 1.392209 3.573293 4.871562 18 C 3.660040 4.401520 5.861302 4.259339 2.213818 19 C 4.436959 4.368954 2.443201 4.849404 5.816467 20 C 4.712736 4.803818 2.431764 4.633092 6.126479 21 C 4.793301 2.523224 3.432257 5.994422 5.377189 22 C 3.901908 4.474045 6.137320 4.769762 2.429245 23 C 5.049990 5.066194 2.783843 5.155513 6.497264 24 C 4.920035 5.545495 6.994396 5.290156 3.574139 25 C 5.581892 3.464106 3.998206 6.491667 6.157274 26 C 6.148229 6.642057 8.275876 6.582614 4.716052 27 C 5.194220 5.858358 7.019202 5.293099 4.109438 28 C 7.334993 7.787888 9.378126 7.641130 5.960170 29 C 6.552635 7.128889 8.285222 6.557609 5.491145 30 C 7.512739 8.004999 9.386601 7.634164 6.288138 31 C 8.884452 9.334631 10.684516 8.932042 7.696548 32 H 1.090399 2.801878 2.632333 2.152491 2.108864 33 H 2.847037 1.088493 3.444001 4.169687 2.625811 34 H 2.715827 1.085470 2.893235 4.193722 3.015671 35 H 2.153325 4.161706 3.516800 1.086999 2.720663 36 H 2.163783 4.222156 2.678458 1.088682 3.432408 37 H 2.157582 4.687468 3.994212 1.088447 2.727141 38 H 3.217930 2.428216 2.676497 3.756504 3.736842 39 H 3.718747 3.897134 2.125242 3.561651 4.885984 40 H 5.153798 5.039872 3.415774 5.639973 6.466156 41 H 5.587937 5.716724 3.414003 5.323911 6.974931 42 H 4.944825 2.859055 3.758616 6.230493 5.517227 43 H 4.933333 5.330106 7.130683 5.814599 3.485154 44 H 6.436050 4.443752 4.779768 7.212174 7.011276 45 H 6.334669 6.772660 8.533188 6.911525 4.843302 46 H 4.540587 5.304051 6.188320 4.506087 3.702656 47 H 8.272257 8.666159 10.353225 8.624334 6.853509 48 H 7.012700 7.594205 8.542579 6.864653 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619213 6.743743 0.000000 19 C 1.380356 2.780337 7.973490 0.000000 20 C 2.749484 1.388180 8.081503 2.420999 0.000000 21 C 3.411191 4.181971 6.837475 4.138594 4.803811 22 C 6.632004 7.218707 1.368586 7.986006 8.492541 23 C 2.357765 2.379759 8.595505 1.383266 1.382079 24 C 7.888502 7.715625 1.466493 9.231790 9.083899 25 C 4.525958 4.134933 7.348148 5.119645 4.765487 26 C 9.090190 9.062559 2.502832 10.451132 10.430096 27 C 8.093167 7.501528 2.474532 9.380388 8.865623 28 C 10.282684 10.052190 3.768504 11.633541 11.429613 29 C 9.409103 8.664349 3.750663 10.677781 10.015440 30 C 10.430333 9.878531 4.258800 11.741198 11.246255 31 C 11.773281 11.093266 5.685438 13.068096 12.448813 32 H 2.762545 3.831377 4.305309 3.980932 4.797668 33 H 4.117854 4.453414 3.632027 5.440119 5.703949 34 H 2.948166 4.200644 4.652245 4.234416 5.202574 35 H 4.557084 3.782182 4.045583 5.572179 4.940098 36 H 3.380218 2.937130 5.318562 4.155166 3.786873 37 H 4.559454 4.569072 4.300687 5.513002 5.517435 38 H 3.949045 2.841756 4.896187 4.994364 4.150329 39 H 3.343374 1.079620 6.517733 3.859914 2.142392 40 H 2.146494 3.859172 8.638271 1.078888 3.402966 41 H 3.828962 2.159402 8.837535 3.391557 1.079593 42 H 3.353971 4.695495 7.066780 4.018131 5.210601 43 H 7.544367 8.250338 2.210335 8.890063 9.512600 44 H 5.393432 4.647777 8.085984 5.858480 5.159875 45 H 9.205906 9.448176 2.733119 10.573902 10.793914 46 H 7.340212 6.554575 2.660498 8.578720 7.902888 47 H 11.206778 11.074427 4.640827 12.568411 12.452209 48 H 9.752087 8.752568 4.615230 10.962304 10.065342 21 22 23 24 25 21 C 0.000000 22 C 6.794856 0.000000 23 C 4.761401 8.801249 0.000000 24 C 7.897728 2.531738 9.738487 0.000000 25 C 2.087250 7.657524 5.201907 8.123924 0.000000 26 C 8.912038 3.017552 11.033367 1.399133 9.211123 27 C 8.144806 3.765025 9.693211 1.398743 8.035579 28 C 9.995916 4.397304 12.130000 2.417581 10.092665 29 C 9.315976 4.943854 10.919504 2.418359 9.028005 30 C 10.183230 5.202022 12.082835 2.792498 10.012857 31 C 11.438723 6.605202 13.347836 4.219155 11.126497 32 H 4.767296 4.221140 4.829875 5.677536 5.908266 33 H 3.238136 3.781276 6.088227 4.663581 3.880106 34 H 2.642262 4.407047 5.187304 5.938880 4.126775 35 H 6.316353 4.846942 5.700851 4.826873 6.494389 36 H 5.972330 5.788618 4.296145 6.344582 6.424867 37 H 6.863769 4.692650 5.909357 5.329433 7.510092 38 H 3.744354 5.590729 5.039703 5.600772 3.221235 39 H 4.667702 7.183085 3.362910 7.319397 4.212416 40 H 4.590467 8.503285 2.156440 9.960125 5.817959 41 H 5.634741 9.354097 2.137071 9.741051 5.273038 42 H 1.077113 6.822933 4.896185 8.239780 3.143660 43 H 7.510843 1.076284 9.768628 2.937797 8.441421 44 H 3.128142 8.504658 5.726856 8.733881 1.077067 45 H 8.999094 2.718877 11.276381 2.156665 9.516307 46 H 7.569927 4.027601 8.793622 2.139527 7.358935 47 H 10.826007 5.055031 13.115509 3.397024 10.980429 48 H 9.690894 5.882258 11.071076 3.398115 9.190867 26 27 28 29 30 26 C 0.000000 27 C 2.409107 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798885 6.118557 8.060097 7.492986 8.367612 33 H 5.703045 5.019538 6.813385 6.250693 7.053981 34 H 6.926572 6.458882 8.164618 7.770888 8.541751 35 H 6.179479 4.576022 7.105036 5.757883 6.928367 36 H 7.654746 6.269188 8.695744 7.498877 8.631327 37 H 6.517833 5.458070 7.591122 6.698859 7.673553 38 H 6.893555 5.307858 7.760132 6.386365 7.542522 39 H 8.694935 6.927763 9.576782 7.998577 9.270919 40 H 11.122733 10.214117 12.353509 11.538799 12.548562 41 H 11.112804 9.389689 12.037531 10.459799 11.744333 42 H 9.189171 8.640694 10.351862 9.866903 10.664715 43 H 2.907822 4.307814 4.240814 5.305468 5.281128 44 H 9.823865 8.506192 10.604117 9.391045 10.408739 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372352 3.318448 0.000000 34 H 9.911824 2.561016 1.772582 0.000000 35 H 8.163816 3.051389 4.246986 4.686941 0.000000 36 H 9.900563 2.502254 4.720187 4.512601 1.770709 37 H 8.970849 2.478025 4.895065 4.821553 1.768282 38 H 8.715553 4.021781 2.545519 3.482430 3.454948 39 H 10.417534 4.279215 4.488036 4.651784 3.449027 40 H 13.901891 4.516218 6.118419 4.701563 6.455075 41 H 12.882411 5.766746 6.551516 6.203976 5.486523 42 H 11.966149 4.685986 3.630046 2.540457 6.708438 43 H 6.613988 5.154434 4.596495 5.166906 5.905073 44 H 11.435190 6.842522 4.767329 5.174756 7.103103 45 H 4.570224 6.834374 5.857763 6.893459 6.666054 46 H 4.584428 5.546683 4.583328 6.002901 3.685550 47 H 2.667837 8.937478 7.673709 8.976872 8.132718 48 H 2.667356 8.015642 6.771110 8.334025 5.953180 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935822 4.793014 0.000000 39 H 3.063010 4.609912 2.380272 0.000000 40 H 4.976352 6.180879 5.966164 4.938723 0.000000 41 H 4.437153 6.202114 4.704956 2.493162 4.286208 42 H 6.206792 6.988932 4.556949 5.337481 4.234664 43 H 6.830250 5.665613 6.565843 8.234531 9.341555 44 H 7.102226 8.264602 3.738048 4.568025 6.585542 45 H 7.990439 6.770988 7.381333 9.192147 11.158474 46 H 5.410940 4.801547 4.454132 5.926721 9.462271 47 H 9.691118 8.522457 8.767288 10.625008 13.251751 48 H 7.718631 7.074542 6.512810 7.983297 11.878987 41 42 43 44 45 41 H 0.000000 42 H 6.127771 0.000000 43 H 10.392977 7.469428 0.000000 44 H 5.467089 4.156406 9.292249 0.000000 45 H 11.550024 9.157016 2.243617 10.206117 0.000000 46 H 8.379800 8.124893 4.776831 7.802207 4.282163 47 H 13.082074 11.137147 4.688182 11.499436 2.448149 48 H 10.403686 10.326726 6.323734 9.446048 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901096 0.0620184 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3316630360 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2918475580 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3570 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2882 1145. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003244 -0.000002013 2 9 0.000000406 -0.000003326 -0.000000811 3 9 0.000000102 0.000000044 -0.000000538 4 8 -0.000000224 0.000001380 0.000000629 5 7 -0.000000632 -0.000001648 0.000002983 6 7 0.000000269 0.000000110 -0.000001416 7 7 -0.000000786 -0.000000187 0.000003987 8 7 -0.000000990 -0.000002223 0.000005153 9 7 -0.000000408 0.000004760 0.000000381 10 6 -0.000000001 -0.000000279 0.000000037 11 6 0.000000429 -0.000000623 -0.000001863 12 6 -0.000000161 -0.000001808 0.000001342 13 6 0.000000034 -0.000000210 -0.000000135 14 6 0.000000586 0.000001023 -0.000003093 15 6 0.000000439 -0.000001031 -0.000001714 16 6 0.000000243 -0.000001701 -0.000000607 17 6 -0.000000105 0.000001427 0.000000178 18 6 0.000000344 -0.000000672 -0.000001326 19 6 0.000000252 -0.000001684 -0.000000694 20 6 -0.000000099 0.000001532 0.000000010 21 6 -0.000000519 -0.000002925 0.000003646 22 6 0.000000489 -0.000002493 -0.000001630 23 6 0.000000089 -0.000000039 -0.000000368 24 6 0.000000188 0.000000479 -0.000000992 25 6 -0.000001008 -0.000000517 0.000005109 26 6 0.000000239 -0.000000221 -0.000001001 27 6 -0.000000036 0.000002316 -0.000000607 28 6 0.000000074 0.000000864 -0.000000647 29 6 -0.000000197 0.000003421 -0.000000239 30 6 -0.000000111 0.000002712 -0.000000298 31 6 -0.000000245 0.000003863 0.000000063 32 1 0.000000631 -0.000001804 -0.000002376 33 1 -0.000000243 -0.000001633 0.000001652 34 1 0.000000043 -0.000003145 0.000000775 35 1 0.000000398 0.000002193 -0.000002581 36 1 0.000000595 0.000001340 -0.000003182 37 1 0.000000893 0.000000725 -0.000004421 38 1 -0.000000499 0.000001435 0.000001896 39 1 -0.000000282 0.000002622 0.000000474 40 1 0.000000414 -0.000002891 -0.000001020 41 1 -0.000000242 0.000002791 0.000000234 42 1 -0.000000375 -0.000004157 0.000003036 43 1 0.000000586 -0.000003420 -0.000001683 44 1 -0.000001360 0.000000473 0.000006191 45 1 0.000000393 -0.000001637 -0.000001342 46 1 -0.000000068 0.000002854 -0.000000546 47 1 0.000000136 0.000000318 -0.000000703 48 1 -0.000000340 0.000004838 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006191 RMS 0.000001817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000090 RMS 0.000000020 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 92 DE= 6.05D-11 DEPred=-7.16D-12 R=-8.45D+00 Trust test=-8.45D+00 RLast= 4.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00076 0.00236 0.00315 0.00383 0.00642 Eigenvalues --- 0.00799 0.00994 0.01303 0.01446 0.01608 Eigenvalues --- 0.01748 0.01874 0.01960 0.02122 0.02124 Eigenvalues --- 0.02180 0.02185 0.02196 0.02230 0.02234 Eigenvalues --- 0.02243 0.02245 0.02256 0.02280 0.02287 Eigenvalues --- 0.02301 0.02316 0.02320 0.02333 0.02489 Eigenvalues --- 0.02537 0.02569 0.03172 0.03524 0.03990 Eigenvalues --- 0.04940 0.05223 0.05246 0.05371 0.05596 Eigenvalues --- 0.05676 0.05747 0.06034 0.06592 0.06702 Eigenvalues --- 0.07728 0.08334 0.08619 0.09398 0.12639 Eigenvalues --- 0.14767 0.15471 0.15575 0.15988 0.15996 Eigenvalues --- 0.16001 0.16003 0.16008 0.16009 0.16020 Eigenvalues --- 0.16033 0.16056 0.16096 0.16574 0.17270 Eigenvalues --- 0.18205 0.19905 0.20666 0.21866 0.22247 Eigenvalues --- 0.22539 0.22877 0.23175 0.23994 0.24075 Eigenvalues --- 0.24290 0.24441 0.24724 0.24977 0.25093 Eigenvalues --- 0.25237 0.25872 0.26689 0.27269 0.28093 Eigenvalues --- 0.28674 0.29515 0.30099 0.30425 0.32184 Eigenvalues --- 0.32719 0.33297 0.33974 0.34756 0.34964 Eigenvalues --- 0.34999 0.35064 0.35355 0.35552 0.35923 Eigenvalues --- 0.35939 0.35965 0.36006 0.36036 0.36081 Eigenvalues --- 0.36162 0.36344 0.36466 0.36533 0.36917 Eigenvalues --- 0.37679 0.41905 0.42187 0.42557 0.43044 Eigenvalues --- 0.43570 0.44967 0.45472 0.46424 0.46896 Eigenvalues --- 0.47093 0.47467 0.47990 0.48180 0.48390 Eigenvalues --- 0.48666 0.49917 0.50105 0.51815 0.52638 Eigenvalues --- 0.53585 0.53848 0.56120 0.57369 0.62042 Eigenvalues --- 0.65437 0.66830 1.28947 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-8.55482500D-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= 7.60844437D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002777 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 -0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 -0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 -0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 -0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 -0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 -0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 -0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 -0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 0.00000 0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 -0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 0.00000 0.00000 0.00000 0.00000 2.64378 R48 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 0.00000 0.00000 0.00000 0.00000 1.86440 A3 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A4 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A5 2.26836 -0.00000 0.00000 0.00000 0.00000 2.26836 A6 1.95327 0.00000 0.00000 0.00000 0.00000 1.95327 A7 1.79047 -0.00000 0.00000 -0.00000 -0.00000 1.79047 A8 1.79172 -0.00000 0.00000 -0.00000 -0.00000 1.79172 A9 1.87204 0.00000 0.00000 -0.00000 -0.00000 1.87203 A10 1.89699 0.00000 0.00000 0.00000 0.00000 1.89699 A11 1.92939 -0.00000 0.00000 0.00000 0.00000 1.92939 A12 1.92145 -0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91219 -0.00000 0.00000 0.00000 0.00000 1.91219 A14 1.93088 0.00000 0.00000 -0.00000 -0.00000 1.93088 A15 1.93906 0.00000 0.00000 -0.00000 -0.00000 1.93906 A16 1.94826 0.00000 0.00000 -0.00000 -0.00000 1.94826 A17 1.85396 -0.00000 0.00000 0.00000 0.00000 1.85396 A18 1.92373 -0.00000 0.00000 -0.00000 -0.00000 1.92373 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.88394 0.00000 0.00000 0.00000 0.00000 1.88394 A21 1.92835 0.00000 0.00000 -0.00000 -0.00000 1.92835 A22 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A23 1.88101 -0.00000 0.00000 -0.00000 -0.00000 1.88101 A24 1.89125 0.00000 0.00000 0.00000 0.00000 1.89126 A25 1.95427 -0.00000 0.00000 -0.00000 -0.00000 1.95427 A26 1.90673 0.00000 0.00000 -0.00000 -0.00000 1.90673 A27 2.13819 -0.00000 0.00000 -0.00000 -0.00000 2.13819 A28 2.11118 0.00000 0.00000 0.00000 0.00000 2.11118 A29 2.03382 0.00000 0.00000 -0.00000 -0.00000 2.03382 A30 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A31 1.93000 0.00000 0.00000 -0.00000 -0.00000 1.93000 A32 1.92164 0.00000 0.00000 -0.00000 -0.00000 1.92164 A33 1.90154 -0.00000 0.00000 0.00000 0.00000 1.90154 A34 1.89801 -0.00000 0.00000 -0.00000 -0.00000 1.89801 A35 1.89487 -0.00000 0.00000 -0.00000 -0.00000 1.89487 A36 1.98688 0.00000 0.00000 -0.00000 -0.00000 1.98688 A37 2.11701 0.00000 0.00000 0.00000 0.00000 2.11701 A38 2.17928 -0.00000 0.00000 -0.00000 -0.00000 2.17928 A39 2.07532 -0.00000 0.00000 0.00000 0.00000 2.07532 A40 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 A41 2.15969 0.00000 0.00000 0.00000 0.00000 2.15969 A42 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A43 2.06007 0.00000 0.00000 0.00000 0.00000 2.06007 A44 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A45 2.00006 -0.00000 0.00000 -0.00000 -0.00000 2.00006 A46 2.07577 -0.00000 0.00000 0.00000 0.00000 2.07577 A47 2.20735 0.00000 0.00000 0.00000 0.00000 2.20735 A48 2.04396 -0.00000 0.00000 -0.00000 -0.00000 2.04396 A49 2.11342 0.00000 0.00000 -0.00000 -0.00000 2.11342 A50 2.12580 0.00000 0.00000 0.00000 0.00000 2.12580 A51 2.06677 -0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12228 0.00000 0.00000 -0.00000 -0.00000 2.12228 A53 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A54 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A55 2.14138 0.00000 0.00000 0.00000 0.00000 2.14138 A56 2.21589 -0.00000 0.00000 -0.00000 -0.00000 2.21589 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10740 0.00000 0.00000 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3.13902 -0.00000 0.00000 0.00000 0.00000 3.13902 D120 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.751889D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747131 -1.563753 2.599356 2 9 0 -3.557644 -0.956629 1.729428 3 9 0 -6.923125 -0.957285 -1.513412 4 8 0 -0.782902 0.324096 -1.209754 5 7 0 -2.191455 1.985876 0.816348 6 7 0 1.565469 -1.040959 0.233171 7 7 0 -1.983734 2.729475 -0.291354 8 7 0 -3.807518 3.454266 0.812061 9 7 0 8.668239 0.759136 -1.745517 10 6 0 -1.504159 -0.181149 -0.113045 11 6 0 -0.862869 -1.542490 0.272661 12 6 0 -1.381607 0.814058 1.060330 13 6 0 -2.968661 -0.393863 -0.487143 14 6 0 -0.774665 -2.470206 -0.935762 15 6 0 0.493710 -1.360416 0.886714 16 6 0 -3.929640 -0.773787 0.442628 17 6 0 -3.407232 -0.212304 -1.795936 18 6 0 2.658690 -0.932236 1.061399 19 6 0 -5.260511 -0.969864 0.133243 20 6 0 -4.733907 -0.398501 -2.159674 21 6 0 -3.287280 2.421187 1.450464 22 6 0 2.399405 -1.179296 2.382293 23 6 0 -5.637022 -0.774502 -1.183380 24 6 0 3.956224 -0.572928 0.480102 25 6 0 -2.977929 3.597058 -0.246074 26 6 0 5.120895 -0.526514 1.254027 27 6 0 4.038279 -0.268058 -0.882544 28 6 0 6.333168 -0.183592 0.688079 29 6 0 5.245834 0.075478 -1.460243 30 6 0 6.401981 0.119869 -0.675907 31 6 0 7.652167 0.472704 -1.265730 32 1 0 -1.515924 -1.984383 1.025801 33 1 0 -0.339416 1.116162 1.146268 34 1 0 -1.705994 0.376730 1.999352 35 1 0 -0.102075 -2.047180 -1.677542 36 1 0 -1.756502 -2.606811 -1.385832 37 1 0 -0.393712 -3.443797 -0.632923 38 1 0 -1.027709 1.260008 -1.300203 39 1 0 -2.679605 0.076307 -2.539469 40 1 0 -5.971672 -1.260284 0.890809 41 1 0 -5.066793 -0.256783 -3.176840 42 1 0 -3.654560 1.967355 2.355624 43 1 0 3.074141 -1.158193 3.220548 44 1 0 -3.100062 4.356495 -1.000005 45 1 0 5.085392 -0.764363 2.307542 46 1 0 3.139036 -0.303959 -1.478835 47 1 0 7.227484 -0.151387 1.293080 48 1 0 5.300236 0.310026 -2.513426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433561 0.000000 3 F 8.724420 4.673594 0.000000 4 O 4.518219 4.240075 6.279848 0.000000 5 N 4.941080 3.370241 6.039759 2.974999 0.000000 6 N 2.557699 5.337807 8.666821 3.075753 4.859660 7 N 5.851977 4.488665 6.283567 2.841004 1.350219 8 N 7.008550 4.512206 5.880188 4.799375 2.183541 9 N 9.328327 12.825416 15.687275 9.476305 11.225016 10 C 3.786425 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118848 6.345017 2.384973 3.809213 12 C 3.543178 2.884122 6.361621 2.398289 1.445177 13 C 4.970134 2.361524 4.124132 2.411467 2.822463 14 C 3.954059 4.139942 6.358158 2.807715 4.993380 15 C 1.743190 4.157725 7.805932 2.976995 4.291006 16 C 5.210347 1.351913 3.580603 3.719902 3.282788 17 C 6.197075 3.606222 3.605042 2.741977 3.624105 18 C 2.533414 6.252173 9.921767 4.310576 5.665627 19 C 6.521210 2.334039 2.340068 4.850459 4.315337 20 C 7.351732 4.101246 2.350015 4.127340 4.583233 21 C 5.785860 3.400082 5.780831 4.212655 1.338818 22 C 1.710243 5.996852 10.106205 5.028923 5.791933 23 C 7.462535 3.583495 1.340296 4.976956 4.846703 24 C 3.971303 7.626680 11.067162 5.110732 6.667420 25 C 6.971837 4.997474 6.157333 4.056982 2.084033 26 C 4.692077 8.702186 12.365384 6.453571 7.744297 27 C 4.963275 8.061920 11.001155 4.868418 6.839300 28 C 6.063137 9.975477 13.460107 7.382274 8.797285 29 C 6.277400 9.420216 12.212821 6.039057 8.009104 30 C 6.748278 10.302359 13.394780 7.207582 8.919414 31 C 8.171021 11.690758 14.647368 8.436564 10.174558 32 H 2.788265 2.391650 6.061383 3.296075 4.032762 33 H 3.236355 3.872148 7.397183 2.524854 2.072510 34 H 3.184855 2.297675 6.429430 3.339645 2.055364 35 H 4.387107 4.973701 6.909525 2.511036 5.181750 36 H 4.820568 3.958794 5.425054 3.093399 5.111903 37 H 3.909440 4.666602 7.042105 3.831608 5.900306 38 H 5.131301 4.526888 6.302204 0.971618 2.522098 39 H 6.390606 4.478994 4.486488 2.329597 3.891819 40 H 6.939275 2.573523 2.603335 5.817727 4.983286 41 H 8.299055 5.180616 2.589144 4.749586 5.407646 42 H 5.648275 2.991855 5.848631 4.864015 2.123768 43 H 2.442404 6.800341 11.063277 6.058180 6.587249 44 H 7.925001 5.990700 6.566251 4.655477 3.121625 45 H 4.420938 8.664482 12.603230 6.927698 7.920857 46 H 4.892845 7.454156 10.083408 3.981012 6.239017 47 H 6.759890 10.823945 14.448724 8.405745 9.670138 48 H 7.098053 9.902942 12.329504 6.221281 8.367873 6 7 8 9 10 6 N 0.000000 7 N 5.204627 0.000000 8 N 7.029307 2.251452 0.000000 9 N 7.589788 10.929837 13.017274 0.000000 10 C 3.206517 2.955254 4.401992 10.345374 0.000000 11 C 2.479903 4.452431 5.824902 10.010621 1.553471 12 C 3.579181 2.420419 3.594076 10.434327 1.543458 13 C 4.636369 3.280801 4.147254 11.761392 1.526422 14 C 2.980835 5.377155 6.881312 10.012631 2.539449 15 C 1.295314 4.924712 6.456571 8.845567 2.526196 16 C 5.505586 4.074080 4.245920 12.878058 2.557919 17 C 5.434307 3.597802 4.517257 12.114587 2.540626 18 C 1.375832 6.065490 7.817635 6.845012 4.390075 19 C 6.827082 4.960107 4.705838 14.160835 3.846155 20 C 6.769091 4.564900 4.953102 13.458423 3.829779 21 C 6.084195 2.197318 1.321159 12.486438 3.520829 22 C 2.309396 6.452813 7.903254 7.752071 4.739284 23 C 7.345304 5.140046 5.021090 14.398212 4.310249 24 C 2.448620 6.839891 8.752382 5.378741 5.506459 25 C 6.510249 1.320293 1.352131 12.080371 4.057653 26 C 3.734683 7.966519 9.785628 4.820146 6.773441 27 C 2.820812 6.752729 8.847820 4.820413 5.596275 28 C 4.865488 8.866572 10.774177 3.501953 7.878165 29 C 4.202281 7.789522 9.926871 3.501660 6.887902 30 C 5.056262 8.790799 10.842791 2.586243 7.931864 31 C 6.448704 9.944497 12.022118 1.159586 9.251730 32 H 3.318628 4.916728 5.905591 10.905240 2.132783 33 H 3.019189 2.715386 4.195970 9.467192 2.150701 34 H 3.978907 3.295434 3.911176 11.036076 2.194125 35 H 2.728370 5.317762 7.084796 9.208606 2.809904 36 H 4.013546 5.452107 6.765653 10.960574 2.750908 37 H 3.219027 6.383896 7.831049 10.050943 3.485432 38 H 3.790813 2.022645 4.123562 9.719083 1.926988 39 H 5.191962 3.546486 4.890353 11.396059 2.708411 40 H 7.568955 5.763621 5.188135 15.011836 4.704352 41 H 7.498666 5.171945 5.591868 13.846727 4.699460 42 H 6.387759 3.221642 2.148695 13.043408 3.915944 43 H 3.348770 7.282138 8.627447 7.722168 5.747024 44 H 7.240194 2.096561 2.144317 12.328409 4.891199 45 H 4.095044 8.302633 9.955760 5.620064 7.044257 46 H 2.439312 6.070800 8.223568 5.636788 4.841458 47 H 5.828650 9.780406 11.619096 3.483948 8.844188 48 H 4.828814 7.990467 10.192954 3.483507 7.232073 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053862 0.000000 15 C 1.500173 2.876681 3.848340 2.482303 0.000000 16 C 3.166209 3.065172 1.390071 3.838184 4.484125 17 C 3.538682 3.648949 1.392209 3.573293 4.871562 18 C 3.660040 4.401539 5.861306 4.259335 2.213818 19 C 4.436958 4.368954 2.443201 4.849393 5.816469 20 C 4.712739 4.803815 2.431764 4.633090 6.126479 21 C 4.793300 2.523224 3.432251 5.994417 5.377195 22 C 3.901908 4.474047 6.137320 4.769765 2.429245 23 C 5.049990 5.066193 2.783843 5.155506 6.497266 24 C 4.920035 5.545524 6.994402 5.290147 3.574140 25 C 5.581892 3.464105 3.998206 6.491666 6.157275 26 C 6.148229 6.642077 8.275880 6.582609 4.716052 27 C 5.194220 5.858404 7.019214 5.293082 4.109438 28 C 7.334993 7.787915 9.378133 7.641122 5.960171 29 C 6.552635 7.128938 8.285235 6.557591 5.491145 30 C 7.512740 8.005039 9.386611 7.634151 6.288139 31 C 8.884453 9.334675 10.684527 8.932027 7.696548 32 H 1.090399 2.801875 2.632337 2.152491 2.108865 33 H 2.847038 1.088493 3.444000 4.169692 2.625815 34 H 2.715829 1.085470 2.893233 4.193722 3.015681 35 H 2.153326 4.161709 3.516791 1.086999 2.720664 36 H 2.163783 4.222155 2.678452 1.088682 3.432408 37 H 2.157582 4.687469 3.994210 1.088447 2.727140 38 H 3.217930 2.428215 2.676499 3.756507 3.736837 39 H 3.718751 3.897130 2.125242 3.561657 4.885983 40 H 5.153796 5.039873 3.415774 5.639960 6.466158 41 H 5.587940 5.716721 3.414003 5.323911 6.974932 42 H 4.944824 2.859055 3.758608 6.230486 5.517236 43 H 4.933333 5.330104 7.130683 5.814603 3.485154 44 H 6.436050 4.443752 4.779770 7.212174 7.011276 45 H 6.334669 6.772668 8.533188 6.911526 4.843302 46 H 4.540588 5.304105 6.188335 4.506064 3.702657 47 H 8.272257 8.666182 10.353229 8.624329 6.853509 48 H 7.012700 7.594262 8.542596 6.864630 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619220 6.743743 0.000000 19 C 1.380356 2.780337 7.973496 0.000000 20 C 2.749484 1.388180 8.081502 2.420999 0.000000 21 C 3.411191 4.181959 6.837498 4.138591 4.803797 22 C 6.632009 7.218705 1.368586 7.986012 8.492541 23 C 2.357765 2.379759 8.595508 1.383266 1.382079 24 C 7.888511 7.715626 1.466494 9.231797 9.083899 25 C 4.525964 4.134926 7.348161 5.119652 4.765481 26 C 9.090198 9.062558 2.502832 10.451139 10.430095 27 C 8.093180 7.501534 2.474532 9.380397 8.865626 28 C 10.282694 10.052190 3.768504 11.633549 11.429612 29 C 9.409117 8.664355 3.750663 10.677791 10.015442 30 C 10.430346 9.878535 4.258800 11.741207 11.246256 31 C 11.773296 11.093271 5.685438 13.068106 12.448814 32 H 2.762546 3.831385 4.305309 3.980935 4.797676 33 H 4.117855 4.453413 3.632048 5.440120 5.703947 34 H 2.948166 4.200640 4.652269 4.234415 5.202570 35 H 4.557071 3.782175 4.045580 5.572164 4.940087 36 H 3.380202 2.937134 5.318558 4.155149 3.786873 37 H 4.559446 4.569075 4.300677 5.512993 5.517435 38 H 3.949048 2.841756 4.896186 4.994367 4.150330 39 H 3.343374 1.079620 6.517730 3.859914 2.142392 40 H 2.146494 3.859172 8.638279 1.078888 3.402966 41 H 3.828962 2.159402 8.837533 3.391557 1.079594 42 H 3.353966 4.695480 7.066807 4.018122 5.210584 43 H 7.544373 8.250334 2.210335 8.890070 9.512600 44 H 5.393440 4.647772 8.085993 5.858489 5.159871 45 H 9.205911 9.448172 2.733119 10.573907 10.793911 46 H 7.340227 6.554584 2.660498 8.578730 7.902892 47 H 11.206787 11.074426 4.640827 12.568419 12.452207 48 H 9.752103 8.752578 4.615231 10.962315 10.065346 21 22 23 24 25 21 C 0.000000 22 C 6.794864 0.000000 23 C 4.761392 8.801252 0.000000 24 C 7.897764 2.531739 9.738489 0.000000 25 C 2.087250 7.657519 5.201908 8.123952 0.000000 26 C 8.912067 3.017552 11.033369 1.399133 9.211141 27 C 8.144862 3.765026 9.693215 1.398743 8.035632 28 C 9.995955 4.397304 12.130003 2.417581 10.092695 29 C 9.316040 4.943855 10.919508 2.418359 9.028068 30 C 10.183285 5.202022 12.082839 2.792499 10.012907 31 C 11.438786 6.605202 13.347841 4.219155 11.126556 32 H 4.767294 4.221141 4.829881 5.677535 5.908267 33 H 3.238137 3.781273 6.088227 4.663617 3.880105 34 H 2.642262 4.407058 5.187302 5.938912 4.126775 35 H 6.316348 4.846945 5.700837 4.826866 6.494386 36 H 5.972321 5.788620 4.296135 6.344575 6.424867 37 H 6.863766 4.692653 5.909352 5.329414 7.510091 38 H 3.744352 5.590715 5.039706 5.600780 3.221234 39 H 4.667687 7.183079 3.362910 7.319395 4.212404 40 H 4.590468 8.503294 2.156440 9.960133 5.817969 41 H 5.634725 9.354095 2.137071 9.741047 5.273028 42 H 1.077113 6.822947 4.896170 8.239821 3.143660 43 H 7.510848 1.076284 9.768632 2.937797 8.441412 44 H 3.128142 8.504650 5.726860 8.733906 1.077067 45 H 8.999108 2.718876 11.276383 2.156665 9.516307 46 H 7.569990 4.027602 8.793628 2.139527 7.359001 47 H 10.826042 5.055030 13.115511 3.397024 10.980451 48 H 9.690968 5.882259 11.071081 3.398115 9.190946 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798885 6.118555 8.060096 7.492984 8.367610 33 H 5.703069 5.019597 6.813418 6.250755 7.054031 34 H 6.926599 6.458927 8.164650 7.770936 8.541794 35 H 6.179477 4.576005 7.105031 5.757866 6.928355 36 H 7.654743 6.269174 8.695738 7.498861 8.631316 37 H 6.517822 5.458037 7.591106 6.698823 7.673525 38 H 6.893555 5.307887 7.760139 6.386397 7.542543 39 H 8.694930 6.927766 9.576778 7.998582 9.270920 40 H 11.122742 10.214127 12.353519 11.538810 12.548573 41 H 11.112800 9.389688 12.037527 10.459798 11.744330 42 H 9.189206 8.640750 10.351907 9.866967 10.664774 43 H 2.907821 4.307814 4.240814 5.305469 5.281129 44 H 9.823878 8.506245 10.604143 9.391108 10.408788 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764338 0.000000 33 H 8.372406 3.318444 0.000000 34 H 9.911869 2.561012 1.772582 0.000000 35 H 8.163803 3.051389 4.246995 4.686943 0.000000 36 H 9.900550 2.502252 4.720190 4.512597 1.770709 37 H 8.970819 2.478026 4.895069 4.821554 1.768281 38 H 8.715578 4.021782 2.545518 3.482429 3.454949 39 H 10.417536 4.279223 4.488034 4.651781 3.449025 40 H 13.901903 4.516219 6.118420 4.701562 6.455059 41 H 12.882408 5.766755 6.551514 6.203972 5.486514 42 H 11.966214 4.685982 3.630048 2.540458 6.708432 43 H 6.613988 5.154436 4.596488 5.166914 5.905077 44 H 11.435248 6.842524 4.767328 5.174756 7.103100 45 H 4.570224 6.834375 5.857770 6.893475 6.666058 46 H 4.584428 5.546681 4.583398 6.002952 3.685526 47 H 2.667837 8.937477 7.673735 8.976901 8.132715 48 H 2.667356 8.015640 6.771181 8.334079 5.953158 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935830 4.793015 0.000000 39 H 3.063024 4.609919 2.380270 0.000000 40 H 4.976332 6.180868 5.966168 4.938723 0.000000 41 H 4.437157 6.202117 4.704956 2.493162 4.286208 42 H 6.206779 6.988927 4.556946 5.337465 4.234659 43 H 6.830253 5.665618 6.565826 8.234524 9.341565 44 H 7.102228 8.264602 3.738047 4.568013 6.585554 45 H 7.990441 6.770988 7.381322 9.192139 11.158482 46 H 5.410921 4.801505 4.454174 5.926730 9.462281 47 H 9.691113 8.522445 8.767290 10.625003 13.251761 48 H 7.718612 7.074498 6.512855 7.983306 11.878998 41 42 43 44 45 41 H 0.000000 42 H 6.127752 0.000000 43 H 10.392975 7.469442 0.000000 44 H 5.467081 4.156406 9.292236 0.000000 45 H 11.550019 9.157038 2.243616 10.206112 0.000000 46 H 8.379801 8.124954 4.776832 7.802273 4.282164 47 H 13.082069 11.137188 4.688182 11.499455 2.448148 48 H 10.403686 10.326798 6.323735 9.446130 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901102 0.0620181 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3308461337 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2910306549 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2768. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 3306 2786. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 3639 2930. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 3 cycles NFock= 3 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 0.000000594 -0.000003271 -0.000002076 2 9 0.000000375 -0.000003302 -0.000000830 3 9 0.000000174 0.000000054 -0.000000495 4 8 -0.000000215 0.000001377 0.000000617 5 7 -0.000000355 -0.000001882 0.000003016 6 7 0.000000395 0.000000170 -0.000001379 7 7 -0.000000852 -0.000000082 0.000003676 8 7 -0.000000690 -0.000002194 0.000004898 9 7 -0.000000430 0.000004785 0.000000371 10 6 0.000000125 -0.000000327 -0.000000043 11 6 0.000000421 -0.000000555 -0.000001842 12 6 -0.000000123 -0.000001855 0.000001358 13 6 0.000000101 -0.000000139 -0.000000139 14 6 0.000000604 0.000000973 -0.000003094 15 6 0.000000451 -0.000001091 -0.000001657 16 6 0.000000132 -0.000001759 -0.000000338 17 6 -0.000000218 0.000001410 0.000000011 18 6 0.000000250 -0.000000661 -0.000001371 19 6 0.000000258 -0.000001658 -0.000000715 20 6 -0.000000142 0.000001501 0.000000077 21 6 -0.000000848 -0.000002657 0.000003722 22 6 0.000000590 -0.000002522 -0.000001672 23 6 0.000000072 0.000000001 -0.000000531 24 6 0.000000205 0.000000477 -0.000000950 25 6 -0.000001272 -0.000000484 0.000005391 26 6 0.000000199 -0.000000246 -0.000001051 27 6 -0.000000050 0.000002318 -0.000000553 28 6 0.000000055 0.000000853 -0.000000639 29 6 -0.000000198 0.000003425 -0.000000232 30 6 -0.000000160 0.000002704 -0.000000269 31 6 -0.000000161 0.000003866 0.000000070 32 1 0.000000593 -0.000001802 -0.000002350 33 1 -0.000000218 -0.000001613 0.000001638 34 1 0.000000021 -0.000003194 0.000000819 35 1 0.000000414 0.000002221 -0.000002587 36 1 0.000000572 0.000001342 -0.000003187 37 1 0.000000892 0.000000734 -0.000004412 38 1 -0.000000520 0.000001439 0.000001918 39 1 -0.000000246 0.000002607 0.000000475 40 1 0.000000404 -0.000002877 -0.000001011 41 1 -0.000000220 0.000002779 0.000000267 42 1 -0.000000369 -0.000004227 0.000003114 43 1 0.000000589 -0.000003420 -0.000001704 44 1 -0.000001316 0.000000383 0.000006233 45 1 0.000000389 -0.000001641 -0.000001347 46 1 -0.000000089 0.000002857 -0.000000550 47 1 0.000000151 0.000000320 -0.000000720 48 1 -0.000000333 0.000004866 0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006233 RMS 0.000001819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000047 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 93 DE= -4.23D-11 DEPred=-4.75D-12 R= 8.90D+00 Trust test= 8.90D+00 RLast= 6.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00070 0.00238 0.00366 0.00420 0.00642 Eigenvalues --- 0.00796 0.00990 0.01271 0.01450 0.01609 Eigenvalues --- 0.01743 0.01876 0.01963 0.02122 0.02125 Eigenvalues --- 0.02180 0.02184 0.02197 0.02231 0.02234 Eigenvalues --- 0.02242 0.02246 0.02256 0.02283 0.02287 Eigenvalues --- 0.02301 0.02316 0.02320 0.02333 0.02482 Eigenvalues --- 0.02538 0.02579 0.03187 0.03534 0.03987 Eigenvalues --- 0.04937 0.05221 0.05243 0.05362 0.05593 Eigenvalues --- 0.05676 0.05747 0.06036 0.06589 0.06688 Eigenvalues --- 0.07693 0.08324 0.08598 0.09397 0.12632 Eigenvalues --- 0.14704 0.15448 0.15587 0.15989 0.15997 Eigenvalues --- 0.16001 0.16002 0.16007 0.16010 0.16017 Eigenvalues --- 0.16030 0.16055 0.16095 0.16563 0.17270 Eigenvalues --- 0.18217 0.19908 0.20745 0.21864 0.22199 Eigenvalues --- 0.22546 0.22859 0.23132 0.23974 0.24032 Eigenvalues --- 0.24286 0.24439 0.24724 0.24977 0.25098 Eigenvalues --- 0.25236 0.25864 0.26707 0.27233 0.28075 Eigenvalues --- 0.28682 0.29520 0.30121 0.30364 0.32274 Eigenvalues --- 0.32696 0.33280 0.33987 0.34757 0.34962 Eigenvalues --- 0.35000 0.35061 0.35352 0.35559 0.35921 Eigenvalues --- 0.35938 0.35965 0.36006 0.36035 0.36078 Eigenvalues --- 0.36159 0.36315 0.36471 0.36530 0.36907 Eigenvalues --- 0.37645 0.41848 0.42164 0.42546 0.43052 Eigenvalues --- 0.43574 0.44934 0.45469 0.46421 0.46915 Eigenvalues --- 0.47128 0.47494 0.48034 0.48224 0.48413 Eigenvalues --- 0.48624 0.49924 0.50018 0.51796 0.52677 Eigenvalues --- 0.53558 0.53880 0.56131 0.57377 0.62109 Eigenvalues --- 0.65419 0.66874 1.28902 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-3.85342478D-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= 7.00920770D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005862 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 -0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 0.00000 0.00000 0.00000 2.55155 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 -0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 -0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 -0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 -0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 -0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 -0.00000 0.00000 0.00000 0.00000 1.56033 A2 1.86440 -0.00000 0.00000 0.00000 0.00000 1.86440 A3 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A4 1.91285 -0.00000 0.00000 -0.00000 -0.00000 1.91285 A5 2.26836 0.00000 0.00000 -0.00000 -0.00000 2.26836 A6 1.95327 -0.00000 0.00000 -0.00000 -0.00000 1.95327 A7 1.79047 -0.00000 0.00000 0.00000 0.00000 1.79047 A8 1.79172 0.00000 0.00000 0.00000 0.00000 1.79172 A9 1.87203 -0.00000 0.00000 0.00000 0.00000 1.87204 A10 1.89699 -0.00000 0.00000 -0.00000 -0.00000 1.89699 A11 1.92939 0.00000 0.00000 -0.00000 -0.00000 1.92939 A12 1.92145 0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91219 0.00000 0.00000 -0.00000 -0.00000 1.91219 A14 1.93088 -0.00000 0.00000 0.00000 0.00000 1.93088 A15 1.93906 -0.00000 0.00000 0.00000 0.00000 1.93906 A16 1.94826 0.00000 0.00000 0.00000 0.00000 1.94826 A17 1.85396 0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92373 0.00000 0.00000 -0.00000 -0.00000 1.92373 A19 1.91261 0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.88394 -0.00000 0.00000 -0.00000 -0.00000 1.88394 A21 1.92835 -0.00000 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0.00000 2.10740 A59 2.25156 -0.00000 0.00000 -0.00000 -0.00000 2.25156 A60 2.06724 -0.00000 0.00000 -0.00000 -0.00000 2.06724 A61 2.08310 0.00000 0.00000 -0.00000 -0.00000 2.08310 A62 2.13285 0.00000 0.00000 0.00000 0.00000 2.13285 A63 2.12396 -0.00000 0.00000 0.00000 0.00000 2.12397 A64 2.08457 0.00000 0.00000 -0.00000 -0.00000 2.08456 A65 2.07466 0.00000 0.00000 0.00000 0.00000 2.07466 A66 2.00363 0.00000 0.00000 0.00000 0.00000 2.00363 A67 2.12317 -0.00000 0.00000 -0.00000 -0.00000 2.12317 A68 2.15637 0.00000 0.00000 -0.00000 -0.00000 2.15637 A69 2.10857 0.00000 0.00000 -0.00000 -0.00000 2.10857 A70 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A71 2.07486 -0.00000 0.00000 0.00000 0.00000 2.07486 A72 2.10908 -0.00000 0.00000 -0.00000 -0.00000 2.10908 A73 2.07370 -0.00000 0.00000 -0.00000 -0.00000 2.07370 A74 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A75 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A76 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A77 2.09308 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0.00222 0.00000 0.00000 0.00000 0.00000 0.00222 D104 -3.13415 -0.00000 0.00000 0.00001 0.00001 -3.13415 D105 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D106 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D107 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D108 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D109 -0.00167 0.00000 0.00000 -0.00000 -0.00000 -0.00167 D110 -3.14043 -0.00000 0.00000 0.00000 0.00000 -3.14043 D111 3.13478 0.00000 0.00000 -0.00000 -0.00000 3.13477 D112 -0.00398 0.00000 0.00000 -0.00000 -0.00000 -0.00398 D113 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D114 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D115 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13902 0.00000 0.00000 -0.00000 -0.00000 3.13902 D120 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D121 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 0.00000 -0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000382 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-2.024501D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747129 -1.563802 2.599359 2 9 0 -3.557637 -0.956585 1.729446 3 9 0 -6.923136 -0.957267 -1.513377 4 8 0 -0.782900 0.324057 -1.209776 5 7 0 -2.191419 1.985879 0.816314 6 7 0 1.565460 -1.040970 0.233179 7 7 0 -1.983697 2.729462 -0.291400 8 7 0 -3.807472 3.454281 0.812011 9 7 0 8.668204 0.759231 -1.745497 10 6 0 -1.504153 -0.181166 -0.113054 11 6 0 -0.862876 -1.542509 0.272668 12 6 0 -1.381582 0.814056 1.060305 13 6 0 -2.968660 -0.393870 -0.487140 14 6 0 -0.774679 -2.470239 -0.935745 15 6 0 0.493704 -1.360440 0.886721 16 6 0 -3.929638 -0.773764 0.442644 17 6 0 -3.407235 -0.212333 -1.795934 18 6 0 2.658683 -0.932257 1.061406 19 6 0 -5.260514 -0.969831 0.133270 20 6 0 -4.733915 -0.398522 -2.159662 21 6 0 -3.287239 2.421207 1.450427 22 6 0 2.399402 -1.179339 2.382297 23 6 0 -5.637029 -0.774492 -1.183355 24 6 0 3.956212 -0.572929 0.480112 25 6 0 -2.977886 3.597052 -0.246129 26 6 0 5.120898 -0.526593 1.254018 27 6 0 4.038245 -0.267960 -0.882513 28 6 0 6.333165 -0.183646 0.688072 29 6 0 5.245794 0.075601 -1.460209 30 6 0 6.401956 0.119916 -0.675892 31 6 0 7.652137 0.472778 -1.265712 32 1 0 -1.515936 -1.984388 1.025812 33 1 0 -0.339386 1.116150 1.146229 34 1 0 -1.705964 0.376745 1.999337 35 1 0 -0.102081 -2.047228 -1.677527 36 1 0 -1.756516 -2.606837 -1.385817 37 1 0 -0.393738 -3.443831 -0.632894 38 1 0 -1.027696 1.259970 -1.300234 39 1 0 -2.679609 0.076254 -2.539477 40 1 0 -5.971674 -1.260228 0.890845 41 1 0 -5.066804 -0.256821 -3.176828 42 1 0 -3.654519 1.967389 2.355594 43 1 0 3.074140 -1.158242 3.220551 44 1 0 -3.100016 4.356479 -1.000070 45 1 0 5.085411 -0.764525 2.307515 46 1 0 3.138989 -0.303804 -1.478789 47 1 0 7.227494 -0.151502 1.293058 48 1 0 5.300181 0.310228 -2.513376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433562 0.000000 3 F 8.724417 4.673594 0.000000 4 O 4.518241 4.240074 6.279847 0.000000 5 N 4.941108 3.370231 6.039761 2.974999 0.000000 6 N 2.557699 5.337795 8.666818 3.075745 4.859629 7 N 5.852009 4.488657 6.283571 2.841004 1.350220 8 N 7.008578 4.512189 5.880183 4.799371 2.183541 9 N 9.328326 12.825382 15.687260 9.476272 11.224925 10 C 3.786441 2.865811 5.650541 1.406505 2.456042 11 C 2.829498 3.118853 6.345015 2.384974 3.809212 12 C 3.543205 2.884117 6.361623 2.398288 1.445178 13 C 4.970141 2.361523 4.124132 2.411466 2.822463 14 C 3.954047 4.139956 6.358165 2.807712 4.993380 15 C 1.743189 4.157721 7.805929 2.977002 4.291001 16 C 5.210349 1.351913 3.580603 3.719901 3.282784 17 C 6.197081 3.606222 3.605042 2.741976 3.624112 18 C 2.533413 6.252159 9.921763 4.310577 5.665604 19 C 6.521209 2.334040 2.340068 4.850458 4.315335 20 C 7.351734 4.101246 2.350015 4.127339 4.583239 21 C 5.785885 3.400065 5.780828 4.212652 1.338818 22 C 1.710243 5.996844 10.106201 5.028939 5.791938 23 C 7.462534 3.583495 1.340296 4.976955 4.846706 24 C 3.971303 7.626660 11.067156 5.110722 6.667375 25 C 6.971868 4.997461 6.157332 4.056979 2.084033 26 C 4.692078 8.702177 12.365384 6.453581 7.744293 27 C 4.963273 8.061882 11.001137 4.868369 6.839189 28 C 6.063138 9.975463 13.460104 7.382274 8.797262 29 C 6.277398 9.420175 12.212801 6.039006 8.008986 30 C 6.748277 10.302330 13.394768 7.207556 8.919338 31 C 8.171020 11.690727 14.647354 8.436533 10.174473 32 H 2.788262 2.391656 6.061375 3.296075 4.032764 33 H 3.236394 3.872146 7.397184 2.524851 2.072510 34 H 3.184873 2.297674 6.429435 3.339645 2.055364 35 H 4.387096 4.973713 6.909541 2.511034 5.181749 36 H 4.820559 3.958817 5.425064 3.093389 5.111904 37 H 3.909417 4.666615 7.042109 3.831607 5.900306 38 H 5.131327 4.526884 6.302206 0.971618 2.522097 39 H 6.390614 4.478994 4.486488 2.329597 3.891828 40 H 6.939271 2.573523 2.603335 5.817726 4.983281 41 H 8.299057 5.180616 2.589144 4.749585 5.407655 42 H 5.648295 2.991835 5.848625 4.864011 2.123768 43 H 2.442404 6.800333 11.063273 6.058198 6.587258 44 H 7.925033 5.990687 6.566250 4.655474 3.121626 45 H 4.420940 8.664487 12.603237 6.927728 7.920900 46 H 4.892840 7.454106 10.083382 3.980928 6.238862 47 H 6.759892 10.823938 14.448726 8.405756 9.670140 48 H 7.098050 9.902892 12.329478 6.221208 8.367718 6 7 8 9 10 6 N 0.000000 7 N 5.204599 0.000000 8 N 7.029276 2.251452 0.000000 9 N 7.589786 10.929739 13.017167 0.000000 10 C 3.206503 2.955254 4.401988 10.345340 0.000000 11 C 2.479903 4.452431 5.824899 10.010618 1.553470 12 C 3.579150 2.420420 3.594076 10.434257 1.543458 13 C 4.636360 3.280803 4.147248 11.761365 1.526421 14 C 2.980846 5.377154 6.881309 10.012652 2.539449 15 C 1.295314 4.924711 6.456565 8.845565 2.526196 16 C 5.505577 4.074077 4.245907 12.878030 2.557919 17 C 5.434302 3.597811 4.517259 12.114566 2.540626 18 C 1.375832 6.065472 7.817613 6.845011 4.390068 19 C 6.827075 4.960105 4.705825 14.160812 3.846155 20 C 6.769088 4.564908 4.953103 13.458407 3.829779 21 C 6.084164 2.197318 1.321158 12.486341 3.520826 22 C 2.309396 6.452824 7.903260 7.752071 4.739290 23 C 7.345300 5.140050 5.021084 14.398194 4.310249 24 C 2.448619 6.839849 8.752335 5.378740 5.506443 25 C 6.510221 1.320293 1.352130 12.080262 4.057651 26 C 3.734680 7.966523 9.785629 4.820146 6.773442 27 C 2.820812 6.752610 8.847698 4.820413 5.596229 28 C 4.865485 8.866553 10.774154 3.501954 7.878158 29 C 4.202280 7.789393 9.926736 3.501660 6.887855 30 C 5.056260 8.790719 10.842706 2.586243 7.931835 31 C 6.448702 9.944406 12.022019 1.159586 9.251698 32 H 3.318630 4.916729 5.905588 10.905242 2.132783 33 H 3.019150 2.715384 4.195972 9.467108 2.150699 34 H 3.978875 3.295434 3.911177 11.036006 2.194126 35 H 2.728378 5.317762 7.084795 9.208622 2.809905 36 H 4.013554 5.452105 6.765650 10.960591 2.750907 37 H 3.219049 6.383896 7.831046 10.050989 3.485432 38 H 3.790796 2.022645 4.123559 9.719026 1.926988 39 H 5.191958 3.546499 4.890359 11.396040 2.708411 40 H 7.568948 5.763617 5.188119 15.011813 4.704352 41 H 7.498664 5.171956 5.591872 13.846715 4.699459 42 H 6.387726 3.221642 2.148695 13.043316 3.915940 43 H 3.348770 7.282153 8.627457 7.722168 5.747031 44 H 7.240168 2.096561 2.144317 12.328295 4.891197 45 H 4.095039 8.302686 9.955814 5.620065 7.044276 46 H 2.439312 6.070627 8.223399 5.636789 4.841389 47 H 5.828647 9.780414 11.619103 3.483948 8.844190 48 H 4.828813 7.990291 10.192772 3.483507 7.232010 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524379 0.000000 14 C 1.526015 3.890904 3.053867 0.000000 15 C 1.500173 2.876675 3.848339 2.482303 0.000000 16 C 3.166211 3.065171 1.390071 3.838196 4.484122 17 C 3.538679 3.648952 1.392210 3.573292 4.871562 18 C 3.660040 4.401516 5.861300 4.259339 2.213818 19 C 4.436959 4.368954 2.443202 4.849405 5.816466 20 C 4.712735 4.803818 2.431764 4.633091 6.126478 21 C 4.793297 2.523224 3.432246 5.994415 5.377188 22 C 3.901908 4.474050 6.137321 4.769760 2.429245 23 C 5.049989 5.066195 2.783843 5.155513 6.497263 24 C 4.920033 5.545484 6.994390 5.290157 3.574139 25 C 5.581890 3.464105 3.998203 6.491664 6.157273 26 C 6.148226 6.642071 8.275880 6.582602 4.716051 27 C 5.194218 5.858312 7.019180 5.293118 4.109437 28 C 7.334990 7.787894 9.378127 7.641121 5.960169 29 C 6.552633 7.128844 8.285199 6.557626 5.491144 30 C 7.512737 8.004978 9.386589 7.634168 6.288137 31 C 8.884450 9.334608 10.684502 8.932047 7.696547 32 H 1.090399 2.801879 2.632333 2.152491 2.108865 33 H 2.847037 1.088493 3.444000 4.169686 2.625811 34 H 2.715828 1.085470 2.893236 4.193724 3.015670 35 H 2.153325 4.161705 3.516800 1.086999 2.720662 36 H 2.163784 4.222156 2.678458 1.088682 3.432408 37 H 2.157582 4.687468 3.994212 1.088447 2.727141 38 H 3.217930 2.428214 2.676500 3.756505 3.736840 39 H 3.718746 3.897135 2.125242 3.561649 4.885984 40 H 5.153798 5.039872 3.415774 5.639974 6.466155 41 H 5.587936 5.716725 3.414003 5.323909 6.974930 42 H 4.944819 2.859055 3.758601 6.230484 5.517226 43 H 4.933333 5.330110 7.130685 5.814597 3.485154 44 H 6.436049 4.443752 4.779767 7.212171 7.011274 45 H 6.334665 6.772699 8.533202 6.911501 4.843299 46 H 4.540586 5.303977 6.188284 4.506122 3.702655 47 H 8.272254 8.666179 10.353231 8.624319 6.853508 48 H 7.012699 7.594142 8.542547 6.864680 6.119968 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619211 6.743741 0.000000 19 C 1.380356 2.780337 7.973488 0.000000 20 C 2.749484 1.388180 8.081500 2.420999 0.000000 21 C 3.411180 4.181960 6.837473 4.138581 4.803799 22 C 6.632005 7.218708 1.368586 7.986007 8.492542 23 C 2.357765 2.379759 8.595503 1.383266 1.382079 24 C 7.888496 7.715619 1.466493 9.231785 9.083894 25 C 4.525956 4.134930 7.348142 5.119644 4.765485 26 C 9.090194 9.062562 2.502832 10.451136 10.430098 27 C 8.093148 7.501507 2.474531 9.380370 8.865604 28 C 10.282685 10.052190 3.768504 11.633541 11.429612 29 C 9.409083 8.664326 3.750662 10.677762 10.015419 30 C 10.430323 9.878519 4.258800 11.741188 11.246243 31 C 11.773270 11.093252 5.685437 13.068084 12.448799 32 H 2.762545 3.831376 4.305309 3.980931 4.797666 33 H 4.117854 4.453414 3.632022 5.440120 5.703949 34 H 2.948168 4.200646 4.652240 4.234418 5.202576 35 H 4.557085 3.782182 4.045582 5.572180 4.940098 36 H 3.380220 2.937128 5.318562 4.155167 3.786872 37 H 4.559455 4.569071 4.300689 5.513002 5.517433 38 H 3.949047 2.841761 4.896181 4.994367 4.150334 39 H 3.343374 1.079620 6.517731 3.859915 2.142392 40 H 2.146494 3.859172 8.638270 1.078888 3.402966 41 H 3.828962 2.159402 8.837533 3.391557 1.079593 42 H 3.353952 4.695479 7.066780 4.018110 5.210582 43 H 7.544369 8.250339 2.210335 8.890065 9.512601 44 H 5.393431 4.647777 8.085977 5.858481 5.159875 45 H 9.205919 9.448188 2.733118 10.573914 10.793924 46 H 7.340182 6.554541 2.660496 8.578693 7.902859 47 H 11.206785 11.074432 4.640827 12.568417 12.452213 48 H 9.752059 8.752536 4.615230 10.962278 10.065312 21 22 23 24 25 21 C 0.000000 22 C 6.794866 0.000000 23 C 4.761388 8.801250 0.000000 24 C 7.897718 2.531738 9.738482 0.000000 25 C 2.087250 7.657530 5.201906 8.123908 0.000000 26 C 8.912064 3.017554 11.033369 1.399133 9.211145 27 C 8.144750 3.765023 9.693194 1.398743 8.035509 28 C 9.995931 4.397306 12.130000 2.417580 10.092675 29 C 9.315918 4.943853 10.919485 2.418359 9.027930 30 C 10.183206 5.202022 12.082825 2.792498 10.012823 31 C 11.438696 6.605202 13.347824 4.219155 11.126457 32 H 4.767292 4.221140 4.829873 5.677536 5.908265 33 H 3.238140 3.781282 6.088228 4.663568 3.880105 34 H 2.642264 4.407049 5.187307 5.938869 4.126776 35 H 6.316347 4.846939 5.700851 4.826873 6.494385 36 H 5.972321 5.788617 4.296145 6.344583 6.424863 37 H 6.863763 4.692646 5.909355 5.329439 7.510089 38 H 3.744349 5.590730 5.039708 5.600758 3.221231 39 H 4.667693 7.183086 3.362910 7.319391 4.212414 40 H 4.590455 8.503286 2.156440 9.960120 5.817958 41 H 5.634730 9.354097 2.137071 9.741045 5.273036 42 H 1.077113 6.822944 4.896164 8.239774 3.143660 43 H 7.510855 1.076284 9.768630 2.937797 8.441428 44 H 3.128142 8.504663 5.726857 8.733863 1.077067 45 H 8.999154 2.718880 11.276391 2.156665 9.516366 46 H 7.569835 4.027597 8.793596 2.139526 7.358824 47 H 10.826043 5.055034 13.115513 3.397023 10.980462 48 H 9.690807 5.882256 11.071049 3.398115 9.190757 26 27 28 29 30 26 C 0.000000 27 C 2.409107 0.000000 28 C 1.381122 2.782177 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798883 6.118558 8.060095 7.492987 8.367611 33 H 5.703063 5.019483 6.813393 6.250640 7.053957 34 H 6.926584 6.458842 8.164622 7.770849 8.541732 35 H 6.179466 4.576040 7.105026 5.757899 6.928369 36 H 7.654735 6.269204 8.695735 7.498891 8.631330 37 H 6.517816 5.458107 7.591112 6.698893 7.673565 38 H 6.893564 5.307807 7.760133 6.386313 7.542497 39 H 8.694938 6.927740 9.576781 7.998552 9.270906 40 H 11.122736 10.214101 12.353510 11.538782 12.548553 41 H 11.112806 9.389671 12.037529 10.459779 11.744321 42 H 9.189198 8.640645 10.351880 9.866853 10.664697 43 H 2.907826 4.307811 4.240817 5.305466 5.281129 44 H 9.823887 8.506118 10.604126 9.390964 10.408701 45 H 1.080614 3.394026 2.125301 3.863584 3.378793 46 H 3.383169 1.079579 3.861669 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372326 3.318450 0.000000 34 H 9.911803 2.561018 1.772583 0.000000 35 H 8.163818 3.051389 4.246984 4.686941 0.000000 36 H 9.900566 2.502254 4.720186 4.512604 1.770709 37 H 8.970863 2.478025 4.895065 4.821554 1.768282 38 H 8.715524 4.021782 2.545513 3.482429 3.454948 39 H 10.417519 4.279213 4.488035 4.651786 3.449026 40 H 13.901880 4.516217 6.118420 4.701565 6.455077 41 H 12.882397 5.766744 6.551516 6.203978 5.486523 42 H 11.966127 4.685979 3.630052 2.540459 6.708429 43 H 6.613989 5.154435 4.596502 5.166909 5.905069 44 H 11.435144 6.842522 4.767328 5.174757 7.103100 45 H 4.570225 6.834370 5.857811 6.893493 6.666030 46 H 4.584429 5.546686 4.583240 6.002840 3.685589 47 H 2.667837 8.937475 7.673733 8.976890 8.132701 48 H 2.667356 8.015645 6.771036 8.333971 5.953207 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935823 4.793014 0.000000 39 H 3.063007 4.609909 2.380278 0.000000 40 H 4.976354 6.180880 5.966167 4.938723 0.000000 41 H 4.437150 6.202111 4.704961 2.493162 4.286208 42 H 6.206780 6.988924 4.556943 5.337468 4.234644 43 H 6.830249 5.665610 6.565844 8.234533 9.341556 44 H 7.102223 8.264599 3.738045 4.568024 6.585543 45 H 7.990418 6.770949 7.381362 9.192159 11.158485 46 H 5.410969 4.801611 4.454047 5.926685 9.462246 47 H 9.691103 8.522434 8.767301 10.625013 13.251757 48 H 7.718654 7.074593 6.512737 7.983262 11.878962 41 42 43 44 45 41 H 0.000000 42 H 6.127753 0.000000 43 H 10.392978 7.469442 0.000000 44 H 5.467090 4.156406 9.292255 0.000000 45 H 11.550033 9.157076 2.243627 10.206176 0.000000 46 H 8.379773 8.124812 4.776826 7.802090 4.282163 47 H 13.082077 11.137185 4.688188 11.499470 2.448150 48 H 10.403657 10.326650 6.323731 9.445928 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473490 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901092 0.0620186 0.0603138 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3325265942 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2927110987 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1641. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1457 486. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1457 486. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000595 -0.000003271 -0.000002099 2 9 0.000000386 -0.000003321 -0.000000851 3 9 0.000000107 0.000000051 -0.000000524 4 8 -0.000000099 0.000001304 0.000000567 5 7 -0.000000798 -0.000001667 0.000003032 6 7 0.000000274 0.000000131 -0.000001348 7 7 -0.000000788 -0.000000353 0.000003896 8 7 -0.000001007 -0.000002335 0.000005168 9 7 -0.000000451 0.000004792 0.000000391 10 6 0.000000032 -0.000000290 0.000000074 11 6 0.000000340 -0.000000519 -0.000001823 12 6 -0.000000061 -0.000001691 0.000001443 13 6 -0.000000088 -0.000000239 -0.000000205 14 6 0.000000589 0.000000931 -0.000003163 15 6 0.000000479 -0.000000965 -0.000001699 16 6 0.000000176 -0.000001750 -0.000000604 17 6 -0.000000044 0.000001426 0.000000249 18 6 0.000000200 -0.000000710 -0.000001357 19 6 0.000000385 -0.000001658 -0.000000634 20 6 -0.000000133 0.000001506 0.000000006 21 6 -0.000000316 -0.000002947 0.000003660 22 6 0.000000539 -0.000002493 -0.000001514 23 6 0.000000056 -0.000000033 -0.000000422 24 6 0.000000283 0.000000479 -0.000000977 25 6 -0.000001036 -0.000000331 0.000005248 26 6 0.000000333 -0.000000192 -0.000000996 27 6 -0.000000015 0.000002337 -0.000000827 28 6 0.000000009 0.000000847 -0.000000482 29 6 -0.000000253 0.000003382 -0.000000181 30 6 -0.000000145 0.000002772 -0.000000424 31 6 -0.000000217 0.000003778 0.000000063 32 1 0.000000649 -0.000001800 -0.000002379 33 1 -0.000000245 -0.000001634 0.000001731 34 1 0.000000003 -0.000003149 0.000000664 35 1 0.000000392 0.000002193 -0.000002591 36 1 0.000000632 0.000001345 -0.000003161 37 1 0.000000880 0.000000737 -0.000004434 38 1 -0.000000584 0.000001445 0.000001894 39 1 -0.000000277 0.000002637 0.000000501 40 1 0.000000410 -0.000002894 -0.000001016 41 1 -0.000000269 0.000002800 0.000000199 42 1 -0.000000392 -0.000004111 0.000002980 43 1 0.000000611 -0.000003394 -0.000001685 44 1 -0.000001343 0.000000482 0.000006148 45 1 0.000000409 -0.000001626 -0.000001334 46 1 -0.000000015 0.000002835 -0.000000525 47 1 0.000000146 0.000000340 -0.000000688 48 1 -0.000000339 0.000004822 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006148 RMS 0.000001818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000062 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 94 DE= -4.55D-13 DEPred=-2.02D-11 R= 2.25D-02 Trust test= 2.25D-02 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00085 0.00209 0.00291 0.00390 0.00644 Eigenvalues --- 0.00799 0.00992 0.01298 0.01450 0.01608 Eigenvalues --- 0.01747 0.01875 0.01957 0.02122 0.02124 Eigenvalues --- 0.02180 0.02184 0.02197 0.02229 0.02234 Eigenvalues --- 0.02243 0.02246 0.02256 0.02283 0.02287 Eigenvalues --- 0.02301 0.02316 0.02320 0.02333 0.02485 Eigenvalues --- 0.02537 0.02573 0.03170 0.03525 0.04008 Eigenvalues --- 0.04939 0.05219 0.05244 0.05382 0.05595 Eigenvalues --- 0.05677 0.05748 0.06032 0.06591 0.06707 Eigenvalues --- 0.07696 0.08328 0.08554 0.09403 0.12621 Eigenvalues --- 0.14763 0.15401 0.15583 0.15988 0.15992 Eigenvalues --- 0.16001 0.16003 0.16006 0.16011 0.16015 Eigenvalues --- 0.16029 0.16055 0.16096 0.16545 0.17281 Eigenvalues --- 0.18242 0.19942 0.20866 0.21851 0.22210 Eigenvalues --- 0.22606 0.22867 0.23133 0.23993 0.24039 Eigenvalues --- 0.24365 0.24431 0.24722 0.24977 0.25103 Eigenvalues --- 0.25237 0.25859 0.26712 0.27341 0.28147 Eigenvalues --- 0.28748 0.29535 0.30103 0.30512 0.32344 Eigenvalues --- 0.32753 0.33281 0.33996 0.34761 0.34962 Eigenvalues --- 0.35000 0.35063 0.35354 0.35565 0.35924 Eigenvalues --- 0.35939 0.35961 0.36008 0.36039 0.36082 Eigenvalues --- 0.36156 0.36351 0.36467 0.36528 0.36922 Eigenvalues --- 0.37637 0.41819 0.42166 0.42559 0.43047 Eigenvalues --- 0.43574 0.44963 0.45529 0.46455 0.46885 Eigenvalues --- 0.47117 0.47482 0.48009 0.48207 0.48398 Eigenvalues --- 0.48610 0.49873 0.50006 0.51762 0.52709 Eigenvalues --- 0.53546 0.53874 0.56150 0.57383 0.62241 Eigenvalues --- 0.65431 0.66934 1.28898 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-6.36728827D-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: 0.39937 0.60063 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003249 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 -0.00000 0.00000 0.00000 3.23189 R3 2.55474 -0.00000 -0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 0.00000 -0.00000 0.00000 0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55155 -0.00000 -0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 -0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 -0.00000 -0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 -0.00000 0.00000 0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 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D97 3.13968 -0.00000 -0.00000 -0.00000 -0.00000 3.13968 D98 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D99 -0.00204 0.00000 0.00000 -0.00000 0.00000 -0.00204 D100 3.14057 0.00000 0.00000 -0.00000 0.00000 3.14057 D101 -3.13968 -0.00000 -0.00000 0.00000 -0.00000 -3.13968 D102 0.00714 -0.00000 -0.00000 -0.00000 -0.00001 0.00714 D103 0.00222 0.00000 -0.00000 -0.00000 -0.00000 0.00222 D104 -3.13415 -0.00000 -0.00000 -0.00000 -0.00001 -3.13415 D105 3.14051 0.00000 0.00000 -0.00000 0.00000 3.14051 D106 0.00050 0.00000 0.00000 -0.00000 0.00000 0.00050 D107 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D108 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D109 -0.00167 -0.00000 0.00000 0.00000 0.00000 -0.00167 D110 -3.14043 -0.00000 -0.00000 -0.00000 -0.00000 -3.14043 D111 3.13477 -0.00000 0.00000 0.00000 0.00000 3.13478 D112 -0.00398 -0.00000 0.00000 0.00000 0.00000 -0.00398 D113 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D114 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D115 3.13999 0.00000 0.00000 -0.00000 0.00000 3.13999 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D118 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D120 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00116 D121 0.00057 0.00000 -0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 -0.00000 -0.00000 0.00000 -0.00000 3.14076 D123 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.798214D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747127 -1.563796 2.599349 2 9 0 -3.557637 -0.956599 1.729439 3 9 0 -6.923138 -0.957266 -1.513382 4 8 0 -0.782903 0.324069 -1.209775 5 7 0 -2.191428 1.985875 0.816326 6 7 0 1.565462 -1.040967 0.233171 7 7 0 -1.983717 2.729461 -0.291387 8 7 0 -3.807475 3.454283 0.812049 9 7 0 8.668218 0.759203 -1.745494 10 6 0 -1.504155 -0.181162 -0.113057 11 6 0 -0.862875 -1.542505 0.272657 12 6 0 -1.381587 0.814053 1.060309 13 6 0 -2.968662 -0.393867 -0.487143 14 6 0 -0.774675 -2.470228 -0.935761 15 6 0 0.493705 -1.360436 0.886711 16 6 0 -3.929639 -0.773770 0.442638 17 6 0 -3.407238 -0.212323 -1.795936 18 6 0 2.658683 -0.932252 1.061400 19 6 0 -5.260514 -0.969838 0.133264 20 6 0 -4.733918 -0.398513 -2.159665 21 6 0 -3.287239 2.421205 1.450455 22 6 0 2.399400 -1.179333 2.382291 23 6 0 -5.637031 -0.774491 -1.183360 24 6 0 3.956215 -0.572929 0.480108 25 6 0 -2.977902 3.597055 -0.246100 26 6 0 5.120890 -0.526538 1.254029 27 6 0 4.038263 -0.268020 -0.882530 28 6 0 6.333160 -0.183599 0.688085 29 6 0 5.245816 0.075533 -1.460224 30 6 0 6.401966 0.119902 -0.675892 31 6 0 7.652150 0.472755 -1.265711 32 1 0 -1.515933 -1.984390 1.025798 33 1 0 -0.339392 1.116150 1.146236 34 1 0 -1.705969 0.376734 1.999337 35 1 0 -0.102079 -2.047210 -1.677541 36 1 0 -1.756512 -2.606827 -1.385833 37 1 0 -0.393730 -3.443820 -0.632916 38 1 0 -1.027707 1.259981 -1.300232 39 1 0 -2.679613 0.076270 -2.539478 40 1 0 -5.971673 -1.260240 0.890837 41 1 0 -5.066808 -0.256807 -3.176830 42 1 0 -3.654509 1.967385 2.355625 43 1 0 3.074137 -1.158238 3.220546 44 1 0 -3.100038 4.356486 -1.000038 45 1 0 5.085391 -0.764418 2.307537 46 1 0 3.139017 -0.303904 -1.478817 47 1 0 7.227479 -0.151412 1.293083 48 1 0 5.300214 0.310113 -2.513400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433557 0.000000 3 F 8.724414 4.673594 0.000000 4 O 4.518236 4.240075 6.279847 0.000000 5 N 4.941097 3.370231 6.039760 2.975000 0.000000 6 N 2.557699 5.337798 8.666821 3.075750 4.859636 7 N 5.852002 4.488652 6.283558 2.841004 1.350219 8 N 7.008564 4.512195 5.880200 4.799381 2.183541 9 N 9.328326 12.825392 15.687273 9.476288 11.224953 10 C 3.786436 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118853 6.345016 2.384974 3.809212 12 C 3.543195 2.884118 6.361623 2.398289 1.445177 13 C 4.970137 2.361524 4.124132 2.411467 2.822463 14 C 3.954049 4.139957 6.358167 2.807712 4.993381 15 C 1.743189 4.157721 7.805930 2.977002 4.291001 16 C 5.210344 1.351913 3.580603 3.719902 3.282783 17 C 6.197077 3.606222 3.605042 2.741977 3.624112 18 C 2.533413 6.252160 9.921765 4.310580 5.665607 19 C 6.521205 2.334039 2.340068 4.850459 4.315333 20 C 7.351731 4.101246 2.350015 4.127340 4.583239 21 C 5.785870 3.400074 5.780845 4.212660 1.338818 22 C 1.710243 5.996842 10.106200 5.028937 5.791933 23 C 7.462531 3.583495 1.340296 4.976955 4.846704 24 C 3.971303 7.626664 11.067161 5.110729 6.667386 25 C 6.971858 4.997460 6.157332 4.056985 2.084033 26 C 4.692077 8.702172 12.365383 6.453575 7.744275 27 C 4.963275 8.061899 11.001152 4.868398 6.839240 28 C 6.063137 9.975460 13.460105 7.382272 8.797253 29 C 6.277399 9.420193 12.212818 6.039035 8.009037 30 C 6.748278 10.302338 13.394778 7.207570 8.919361 31 C 8.171020 11.690736 14.647366 8.436549 10.174499 32 H 2.788262 2.391656 6.061376 3.296074 4.032763 33 H 3.236382 3.872146 7.397184 2.524853 2.072511 34 H 3.184863 2.297672 6.429433 3.339645 2.055364 35 H 4.387099 4.973714 6.909542 2.511034 5.181750 36 H 4.820561 3.958816 5.425066 3.093390 5.111905 37 H 3.909423 4.666615 7.042111 3.831607 5.900306 38 H 5.131324 4.526883 6.302199 0.971618 2.522099 39 H 6.390611 4.478994 4.486488 2.329597 3.891829 40 H 6.939268 2.573523 2.603334 5.817727 4.983279 41 H 8.299055 5.180616 2.589144 4.749585 5.407654 42 H 5.648278 2.991852 5.848653 4.864020 2.123768 43 H 2.442404 6.800330 11.063271 6.058196 6.587252 44 H 7.925024 5.990685 6.566245 4.655480 3.121625 45 H 4.420938 8.664472 12.603229 6.927710 7.920854 46 H 4.892843 7.454133 10.083404 3.980979 6.238944 47 H 6.759890 10.823930 14.448723 8.405748 9.670114 48 H 7.098052 9.902917 12.329502 6.221249 8.367793 6 7 8 9 10 6 N 0.000000 7 N 5.204610 0.000000 8 N 7.029284 2.251451 0.000000 9 N 7.589787 10.929779 13.017197 0.000000 10 C 3.206507 2.955251 4.401996 10.345353 0.000000 11 C 2.479903 4.452429 5.824904 10.010621 1.553470 12 C 3.579155 2.420420 3.594076 10.434276 1.543458 13 C 4.636364 3.280795 4.147261 11.761377 1.526422 14 C 2.980844 5.377152 6.881319 10.012648 2.539450 15 C 1.295314 4.924712 6.456566 8.845566 2.526196 16 C 5.505580 4.074069 4.245919 12.878041 2.557920 17 C 5.434306 3.597802 4.517276 12.114581 2.540626 18 C 1.375832 6.065481 7.817613 6.845012 4.390070 19 C 6.827078 4.960095 4.705839 14.160823 3.846156 20 C 6.769091 4.564897 4.953122 13.458421 3.829779 21 C 6.084169 2.197318 1.321159 12.486364 3.520834 22 C 2.309396 6.452824 7.903250 7.752071 4.739288 23 C 7.345303 5.140038 5.021102 14.398207 4.310249 24 C 2.448619 6.839867 8.752343 5.378741 5.506448 25 C 6.510231 1.320293 1.352130 12.080302 4.057654 26 C 3.734682 7.966510 9.785601 4.820146 6.773436 27 C 2.820812 6.752673 8.847754 4.820413 5.596252 28 C 4.865487 8.866551 10.774137 3.501954 7.878156 29 C 4.202280 7.789458 9.926795 3.501660 6.887878 30 C 5.056262 8.790752 10.842729 2.586243 7.931846 31 C 6.448703 9.944444 12.022047 1.159586 9.251711 32 H 3.318630 4.916726 5.905593 10.905242 2.132782 33 H 3.019157 2.715389 4.195969 9.467130 2.150700 34 H 3.978879 3.295434 3.911175 11.036023 2.194125 35 H 2.728377 5.317760 7.084805 9.208620 2.809905 36 H 4.013553 5.452101 6.765663 10.960589 2.750908 37 H 3.219045 6.383894 7.831055 10.050977 3.485432 38 H 3.790806 2.022645 4.123567 9.719054 1.926988 39 H 5.191961 3.546492 4.890376 11.396056 2.708411 40 H 7.568951 5.763607 5.188130 15.011823 4.704352 41 H 7.498668 5.171946 5.591893 13.846730 4.699460 42 H 6.387730 3.221642 2.148695 13.043331 3.915950 43 H 3.348770 7.282154 8.627444 7.722168 5.747029 44 H 7.240179 2.096561 2.144317 12.328342 4.891199 45 H 4.095042 8.302644 9.955752 5.620065 7.044259 46 H 2.439312 6.070725 8.223491 5.636788 4.841428 47 H 5.828649 9.780394 11.619064 3.483949 8.844182 48 H 4.828813 7.990384 10.192862 3.483507 7.232043 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524379 0.000000 14 C 1.526015 3.890904 3.053868 0.000000 15 C 1.500173 2.876675 3.848339 2.482303 0.000000 16 C 3.166211 3.065171 1.390071 3.838197 4.484122 17 C 3.538679 3.648952 1.392209 3.573293 4.871562 18 C 3.660040 4.401518 5.861302 4.259339 2.213818 19 C 4.436960 4.368953 2.443201 4.849406 5.816467 20 C 4.712736 4.803818 2.431764 4.633092 6.126478 21 C 4.793302 2.523224 3.432260 5.994424 5.377188 22 C 3.901908 4.474045 6.137320 4.769762 2.429245 23 C 5.049990 5.066194 2.783843 5.155515 6.497264 24 C 4.920035 5.545492 6.994395 5.290156 3.574139 25 C 5.581893 3.464106 3.998206 6.491669 6.157275 26 C 6.148228 6.642056 8.275876 6.582613 4.716052 27 C 5.194220 5.858351 7.019200 5.293102 4.109438 28 C 7.334992 7.787886 9.378127 7.641130 5.960170 29 C 6.552635 7.128882 8.285220 6.557612 5.491145 30 C 7.512739 8.004995 9.386600 7.634165 6.288138 31 C 8.884452 9.334627 10.684515 8.932043 7.696548 32 H 1.090399 2.801878 2.632333 2.152491 2.108864 33 H 2.847037 1.088493 3.444001 4.169687 2.625810 34 H 2.715826 1.085470 2.893235 4.193722 3.015669 35 H 2.153325 4.161705 3.516801 1.086999 2.720663 36 H 2.163783 4.222156 2.678459 1.088682 3.432408 37 H 2.157582 4.687468 3.994213 1.088447 2.727141 38 H 3.217930 2.428217 2.676496 3.756504 3.736843 39 H 3.718746 3.897135 2.125242 3.561649 4.885984 40 H 5.153799 5.039872 3.415774 5.639975 6.466156 41 H 5.587936 5.716725 3.414003 5.323911 6.974931 42 H 4.944827 2.859055 3.758621 6.230496 5.517226 43 H 4.933333 5.330106 7.130683 5.814599 3.485154 44 H 6.436050 4.443752 4.779767 7.212175 7.011277 45 H 6.334668 6.772662 8.533189 6.911523 4.843301 46 H 4.540587 5.304041 6.188316 4.506091 3.702656 47 H 8.272256 8.666159 10.353225 8.624333 6.853509 48 H 7.012700 7.594196 8.542576 6.864657 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619213 6.743743 0.000000 19 C 1.380356 2.780337 7.973490 0.000000 20 C 2.749484 1.388180 8.081503 2.420999 0.000000 21 C 3.411193 4.181977 6.837472 4.138596 4.803817 22 C 6.632004 7.218707 1.368586 7.986006 8.492541 23 C 2.357765 2.379759 8.595505 1.383266 1.382079 24 C 7.888501 7.715625 1.466494 9.231790 9.083900 25 C 4.525956 4.134935 7.348148 5.119643 4.765489 26 C 9.090190 9.062560 2.502832 10.451132 10.430097 27 C 8.093165 7.501527 2.474532 9.380386 8.865622 28 C 10.282684 10.052191 3.768504 11.633541 11.429614 29 C 9.409101 8.664347 3.750663 10.677779 10.015439 30 C 10.430332 9.878531 4.258800 11.741197 11.246255 31 C 11.773280 11.093266 5.685438 13.068095 12.448813 32 H 2.762545 3.831376 4.305309 3.980932 4.797667 33 H 4.117854 4.453415 3.632025 5.440119 5.703950 34 H 2.948166 4.200644 4.652242 4.234416 5.202575 35 H 4.557086 3.782183 4.045583 5.572181 4.940099 36 H 3.380220 2.937129 5.318562 4.155168 3.786873 37 H 4.559456 4.569072 4.300687 5.513003 5.517434 38 H 3.949044 2.841755 4.896189 4.994362 4.150328 39 H 3.343374 1.079620 6.517733 3.859914 2.142392 40 H 2.146494 3.859172 8.638271 1.078888 3.402966 41 H 3.828963 2.159402 8.837535 3.391557 1.079593 42 H 3.353975 4.695502 7.066775 4.018137 5.210609 43 H 7.544367 8.250338 2.210335 8.890063 9.512600 44 H 5.393429 4.647778 8.085985 5.858477 5.159875 45 H 9.205906 9.448178 2.733119 10.573903 10.793915 46 H 7.340209 6.554572 2.660497 8.578718 7.902886 47 H 11.206778 11.074428 4.640828 12.568411 12.452210 48 H 9.752085 8.752566 4.615230 10.962303 10.065340 21 22 23 24 25 21 C 0.000000 22 C 6.794854 0.000000 23 C 4.761405 8.801249 0.000000 24 C 7.897723 2.531738 9.738487 0.000000 25 C 2.087250 7.657525 5.201907 8.123923 0.000000 26 C 8.912036 3.017552 11.033367 1.399133 9.211126 27 C 8.144797 3.765025 9.693210 1.398743 8.035572 28 C 9.995913 4.397304 12.130000 2.417581 10.092666 29 C 9.315967 4.943854 10.919503 2.418359 9.027998 30 C 10.183223 5.202022 12.082835 2.792498 10.012854 31 C 11.438717 6.605202 13.347836 4.219155 11.126494 32 H 4.767297 4.221140 4.829874 5.677536 5.908266 33 H 3.238135 3.781276 6.088228 4.663578 3.880107 34 H 2.642261 4.407045 5.187305 5.938876 4.126775 35 H 6.316355 4.846942 5.700852 4.826874 6.494391 36 H 5.972333 5.788618 4.296147 6.344583 6.424869 37 H 6.863771 4.692649 5.909357 5.329434 7.510093 38 H 3.744356 5.590732 5.039702 5.600772 3.221237 39 H 4.667707 7.183085 3.362910 7.319397 4.212420 40 H 4.590469 8.503284 2.156440 9.960124 5.817956 41 H 5.634748 9.354097 2.137071 9.741051 5.273040 42 H 1.077113 6.822929 4.896192 8.239774 3.143660 43 H 7.510841 1.076284 9.768628 2.937797 8.441423 44 H 3.128142 8.504661 5.726854 8.733881 1.077067 45 H 8.999095 2.718877 11.276382 2.156665 9.516313 46 H 7.569916 4.027600 8.793621 2.139527 7.358925 47 H 10.826006 5.055031 13.115510 3.397024 10.980432 48 H 9.690882 5.882258 11.071074 3.398115 9.190856 26 27 28 29 30 26 C 0.000000 27 C 2.409107 0.000000 28 C 1.381122 2.782177 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798885 6.118557 8.060096 7.492986 8.367612 33 H 5.703045 5.019530 6.813383 6.250685 7.053976 34 H 6.926571 6.458875 8.164615 7.770881 8.541746 35 H 6.179478 4.576024 7.105036 5.757886 6.928368 36 H 7.654745 6.269191 8.695743 7.498879 8.631328 37 H 6.517832 5.458075 7.591122 6.698863 7.673555 38 H 6.893558 5.307854 7.760134 6.386361 7.542521 39 H 8.694936 6.927761 9.576783 7.998576 9.270919 40 H 11.122732 10.214116 12.353509 11.538797 12.548561 41 H 11.112805 9.389689 12.037532 10.459799 11.744333 42 H 9.189167 8.640684 10.351857 9.866894 10.664707 43 H 2.907822 4.307813 4.240814 5.305467 5.281128 44 H 9.823869 8.506187 10.604119 9.391039 10.408737 45 H 1.080614 3.394026 2.125300 3.863584 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372347 3.318449 0.000000 34 H 9.911819 2.561015 1.772583 0.000000 35 H 8.163817 3.051389 4.246985 4.686940 0.000000 36 H 9.900564 2.502254 4.720186 4.512602 1.770709 37 H 8.970852 2.478025 4.895065 4.821552 1.768282 38 H 8.715552 4.021781 2.545520 3.482430 3.454948 39 H 10.417534 4.279213 4.488036 4.651785 3.449027 40 H 13.901890 4.516218 6.118419 4.701563 6.455078 41 H 12.882411 5.766744 6.551517 6.203976 5.486524 42 H 11.966141 4.685987 3.630045 2.540457 6.708440 43 H 6.613988 5.154434 4.596496 5.166904 5.905072 44 H 11.435187 6.842522 4.767330 5.174756 7.103105 45 H 4.570224 6.834374 5.857767 6.893460 6.666052 46 H 4.584428 5.546683 4.583317 6.002893 3.685555 47 H 2.667837 8.937477 7.673709 8.976871 8.132716 48 H 2.667356 8.015643 6.771100 8.334017 5.953184 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935821 4.793014 0.000000 39 H 3.063008 4.609910 2.380272 0.000000 40 H 4.976355 6.180881 5.966163 4.938723 0.000000 41 H 4.437152 6.202113 4.704955 2.493162 4.286208 42 H 6.206797 6.988934 4.556951 5.337487 4.234669 43 H 6.830250 5.665612 6.565846 8.234532 9.341554 44 H 7.102227 8.264603 3.738050 4.568028 6.585538 45 H 7.990437 6.770985 7.381339 9.192149 11.158474 46 H 5.410943 4.801555 4.454124 5.926719 9.462269 47 H 9.691117 8.522456 8.767292 10.625010 13.251751 48 H 7.718634 7.074548 6.512804 7.983295 11.878985 41 42 43 44 45 41 H 0.000000 42 H 6.127780 0.000000 43 H 10.392977 7.469423 0.000000 44 H 5.467090 4.156406 9.292252 0.000000 45 H 11.550026 9.157015 2.243618 10.206124 0.000000 46 H 8.379799 8.124882 4.776830 7.802197 4.282163 47 H 13.082076 11.137143 4.688183 11.499442 2.448149 48 H 10.403685 10.326714 6.323734 9.446038 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901095 0.0620184 0.0603138 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3316599685 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2918444937 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2258. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1329 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3316 2913. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000673 -0.000003246 -0.000001995 2 9 0.000000402 -0.000003325 -0.000000872 3 9 0.000000040 0.000000037 -0.000000560 4 8 -0.000000258 0.000001425 0.000000637 5 7 -0.000000470 -0.000001679 0.000002861 6 7 0.000000244 0.000000102 -0.000001375 7 7 -0.000000887 -0.000000186 0.000004167 8 7 -0.000001067 -0.000002036 0.000005022 9 7 -0.000000389 0.000004770 0.000000384 10 6 -0.000000065 -0.000000261 0.000000050 11 6 0.000000463 -0.000000651 -0.000001830 12 6 -0.000000204 -0.000001774 0.000001325 13 6 -0.000000001 -0.000000239 -0.000000123 14 6 0.000000575 0.000001047 -0.000003064 15 6 0.000000400 -0.000001037 -0.000001767 16 6 0.000000351 -0.000001674 -0.000000609 17 6 -0.000000083 0.000001418 0.000000227 18 6 0.000000431 -0.000000652 -0.000001300 19 6 0.000000233 -0.000001685 -0.000000690 20 6 -0.000000081 0.000001543 -0.000000016 21 6 -0.000000444 -0.000003006 0.000003624 22 6 0.000000491 -0.000002487 -0.000001702 23 6 0.000000130 -0.000000038 -0.000000332 24 6 0.000000116 0.000000456 -0.000000988 25 6 -0.000000962 -0.000000598 0.000005093 26 6 0.000000233 -0.000000219 -0.000001050 27 6 -0.000000023 0.000002313 -0.000000542 28 6 0.000000104 0.000000873 -0.000000707 29 6 -0.000000169 0.000003442 -0.000000244 30 6 -0.000000131 0.000002688 -0.000000222 31 6 -0.000000277 0.000003862 0.000000052 32 1 0.000000639 -0.000001803 -0.000002388 33 1 -0.000000261 -0.000001643 0.000001641 34 1 0.000000051 -0.000003133 0.000000786 35 1 0.000000404 0.000002193 -0.000002591 36 1 0.000000585 0.000001338 -0.000003192 37 1 0.000000895 0.000000714 -0.000004425 38 1 -0.000000475 0.000001420 0.000001886 39 1 -0.000000285 0.000002617 0.000000467 40 1 0.000000409 -0.000002890 -0.000001012 41 1 -0.000000244 0.000002789 0.000000232 42 1 -0.000000409 -0.000004190 0.000003124 43 1 0.000000579 -0.000003425 -0.000001672 44 1 -0.000001373 0.000000464 0.000006217 45 1 0.000000399 -0.000001652 -0.000001324 46 1 -0.000000070 0.000002863 -0.000000561 47 1 0.000000118 0.000000311 -0.000000716 48 1 -0.000000339 0.000004845 0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006217 RMS 0.000001818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000030 Search for a local minimum. Step number 95 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 95 DE= -1.36D-12 DEPred=-2.80D-11 R= 4.88D-02 Trust test= 4.88D-02 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00063 0.00246 0.00348 0.00379 0.00647 Eigenvalues --- 0.00799 0.00989 0.01270 0.01452 0.01609 Eigenvalues --- 0.01750 0.01876 0.01959 0.02122 0.02125 Eigenvalues --- 0.02180 0.02184 0.02197 0.02230 0.02234 Eigenvalues --- 0.02243 0.02245 0.02256 0.02283 0.02287 Eigenvalues --- 0.02301 0.02316 0.02320 0.02333 0.02484 Eigenvalues --- 0.02537 0.02568 0.03179 0.03539 0.03976 Eigenvalues --- 0.04941 0.05226 0.05249 0.05385 0.05599 Eigenvalues --- 0.05677 0.05748 0.06041 0.06572 0.06714 Eigenvalues --- 0.07764 0.08336 0.08643 0.09401 0.12662 Eigenvalues --- 0.14724 0.15486 0.15583 0.15989 0.15997 Eigenvalues --- 0.16001 0.16003 0.16008 0.16014 0.16017 Eigenvalues --- 0.16035 0.16058 0.16098 0.16611 0.17282 Eigenvalues --- 0.18189 0.19982 0.20702 0.21873 0.22246 Eigenvalues --- 0.22541 0.22872 0.23172 0.23976 0.24054 Eigenvalues --- 0.24273 0.24458 0.24725 0.24980 0.25094 Eigenvalues --- 0.25234 0.25868 0.26735 0.27199 0.28024 Eigenvalues --- 0.28734 0.29512 0.30061 0.30445 0.32135 Eigenvalues --- 0.32741 0.33346 0.33986 0.34763 0.34965 Eigenvalues --- 0.35000 0.35062 0.35376 0.35559 0.35924 Eigenvalues --- 0.35943 0.35961 0.36004 0.36037 0.36087 Eigenvalues --- 0.36169 0.36334 0.36472 0.36533 0.36951 Eigenvalues --- 0.37755 0.41832 0.42190 0.42548 0.43045 Eigenvalues --- 0.43573 0.44873 0.45482 0.46393 0.46888 Eigenvalues --- 0.47161 0.47477 0.48058 0.48203 0.48395 Eigenvalues --- 0.48670 0.49958 0.50268 0.51830 0.52588 Eigenvalues --- 0.53601 0.53877 0.56156 0.57368 0.61875 Eigenvalues --- 0.65434 0.66854 1.28894 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.18274309D-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: 0.73191 0.26809 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001854 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 0.00000 -0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 0.00000 -0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 -0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 0.00000 2.73099 R9 2.53000 -0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 -0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 0.00000 -0.00000 0.00000 0.00000 2.59995 R12 2.49499 -0.00000 -0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 -0.00000 0.00000 0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 -0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 -0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 -0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 -0.00000 -0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 -0.00000 -0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 -0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 -0.00000 -0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 0.00000 -0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 -0.00000 -0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 -0.00000 -0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 -0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 0.00000 -0.00000 0.00000 -0.00000 2.03880 R36 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 0.00000 -0.00000 0.00000 0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 0.00000 -0.00000 0.00000 0.00000 2.64398 R41 2.64324 -0.00000 -0.00000 0.00000 0.00000 2.64324 R42 2.03536 0.00000 -0.00000 0.00000 0.00000 2.03536 R43 2.60994 0.00000 0.00000 -0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 0.00000 0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 -0.00000 -0.00000 0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 -0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R51 2.69599 0.00000 0.00000 -0.00000 0.00000 2.69599 A1 1.56033 0.00000 -0.00000 0.00000 -0.00000 1.56033 A2 1.86440 0.00000 0.00000 0.00000 0.00000 1.86440 A3 2.09306 -0.00000 -0.00000 -0.00000 -0.00000 2.09306 A4 1.91285 0.00000 -0.00000 -0.00000 -0.00000 1.91285 A5 2.26836 0.00000 -0.00000 0.00000 0.00000 2.26836 A6 1.95327 0.00000 0.00000 0.00000 0.00000 1.95327 A7 1.79047 0.00000 0.00000 0.00000 0.00000 1.79047 A8 1.79172 -0.00000 -0.00000 -0.00000 -0.00000 1.79172 A9 1.87204 0.00000 0.00000 -0.00000 -0.00000 1.87203 A10 1.89699 -0.00000 -0.00000 0.00000 0.00000 1.89699 A11 1.92939 0.00000 -0.00000 0.00000 0.00000 1.92939 A12 1.92145 0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91219 -0.00000 -0.00000 0.00000 0.00000 1.91219 A14 1.93088 -0.00000 0.00000 -0.00000 -0.00000 1.93088 A15 1.93906 -0.00000 -0.00000 -0.00000 -0.00000 1.93906 A16 1.94826 0.00000 -0.00000 -0.00000 -0.00000 1.94826 A17 1.85396 -0.00000 0.00000 0.00000 0.00000 1.85396 A18 1.92373 -0.00000 -0.00000 -0.00000 -0.00000 1.92373 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.88394 0.00000 0.00000 0.00000 0.00000 1.88394 A21 1.92835 -0.00000 -0.00000 -0.00000 -0.00000 1.92835 A22 1.90162 0.00000 -0.00000 -0.00000 -0.00000 1.90162 A23 1.88101 0.00000 0.00000 -0.00000 -0.00000 1.88101 A24 1.89125 0.00000 -0.00000 0.00000 0.00000 1.89126 A25 1.95427 0.00000 0.00000 -0.00000 0.00000 1.95427 A26 1.90673 -0.00000 0.00000 -0.00000 0.00000 1.90673 A27 2.13819 -0.00000 -0.00000 -0.00000 -0.00000 2.13819 A28 2.11118 0.00000 0.00000 0.00000 0.00000 2.11118 A29 2.03382 0.00000 -0.00000 0.00000 0.00000 2.03382 A30 1.91725 0.00000 -0.00000 0.00000 0.00000 1.91725 A31 1.93000 0.00000 0.00000 -0.00000 0.00000 1.93000 A32 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A33 1.90154 -0.00000 0.00000 0.00000 0.00000 1.90154 A34 1.89801 -0.00000 -0.00000 -0.00000 -0.00000 1.89801 A35 1.89487 -0.00000 -0.00000 -0.00000 -0.00000 1.89487 A36 1.98688 -0.00000 -0.00000 -0.00000 -0.00000 1.98688 A37 2.11701 0.00000 0.00000 0.00000 0.00000 2.11701 A38 2.17928 -0.00000 -0.00000 -0.00000 -0.00000 2.17928 A39 2.07532 -0.00000 -0.00000 0.00000 0.00000 2.07532 A40 2.04815 0.00000 0.00000 -0.00000 -0.00000 2.04815 A41 2.15969 0.00000 0.00000 0.00000 0.00000 2.15969 A42 2.12927 -0.00000 -0.00000 -0.00000 -0.00000 2.12927 A43 2.06007 0.00000 0.00000 0.00000 0.00000 2.06007 A44 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A45 2.00006 -0.00000 0.00000 -0.00000 -0.00000 2.00006 A46 2.07577 -0.00000 -0.00000 0.00000 -0.00000 2.07577 A47 2.20735 0.00000 0.00000 0.00000 0.00000 2.20735 A48 2.04396 -0.00000 -0.00000 -0.00000 -0.00000 2.04396 A49 2.11342 0.00000 0.00000 -0.00000 -0.00000 2.11342 A50 2.12580 0.00000 0.00000 0.00000 0.00000 2.12580 A51 2.06677 -0.00000 0.00000 -0.00000 0.00000 2.06677 A52 2.12228 0.00000 -0.00000 0.00000 0.00000 2.12228 A53 2.09413 -0.00000 -0.00000 -0.00000 -0.00000 2.09413 A54 1.92590 -0.00000 0.00000 0.00000 0.00000 1.92590 A55 2.14138 0.00000 -0.00000 0.00000 0.00000 2.14138 A56 2.21589 -0.00000 0.00000 -0.00000 -0.00000 2.21589 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10740 -0.00000 0.00000 -0.00000 -0.00000 2.10740 A59 2.25156 0.00000 -0.00000 0.00000 0.00000 2.25156 A60 2.06724 0.00000 0.00000 0.00000 0.00000 2.06724 A61 2.08310 -0.00000 -0.00000 -0.00000 -0.00000 2.08310 A62 2.13285 -0.00000 0.00000 0.00000 0.00000 2.13285 A63 2.12396 0.00000 0.00000 -0.00000 -0.00000 2.12396 A64 2.08456 -0.00000 -0.00000 0.00000 0.00000 2.08456 A65 2.07466 -0.00000 0.00000 -0.00000 -0.00000 2.07466 A66 2.00363 -0.00000 0.00000 -0.00000 -0.00000 2.00363 A67 2.12317 0.00000 0.00000 0.00000 0.00000 2.12317 A68 2.15637 -0.00000 -0.00000 -0.00000 -0.00000 2.15637 A69 2.10857 0.00000 -0.00000 0.00000 0.00000 2.10857 A70 2.09974 0.00000 -0.00000 0.00000 -0.00000 2.09974 A71 2.07486 -0.00000 0.00000 -0.00000 0.00000 2.07486 A72 2.10908 0.00000 -0.00000 0.00000 0.00000 2.10908 A73 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-3.14101 0.00000 0.00000 -0.00000 0.00000 -3.14101 D115 3.13999 0.00000 -0.00000 0.00000 0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13902 -0.00000 -0.00000 -0.00000 -0.00000 3.13902 D120 -0.00116 -0.00000 -0.00000 0.00000 -0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 -0.00000 0.00000 0.00057 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 -0.00000 -0.00000 -0.00000 -0.00141 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 0.000019 0.000004 NO Predicted change in Energy=-4.551165D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747131 -1.563764 2.599360 2 9 0 -3.557643 -0.956616 1.729433 3 9 0 -6.923127 -0.957282 -1.513406 4 8 0 -0.782900 0.324084 -1.209759 5 7 0 -2.191446 1.985877 0.816337 6 7 0 1.565466 -1.040961 0.233175 7 7 0 -1.983725 2.729471 -0.291370 8 7 0 -3.807504 3.454274 0.812045 9 7 0 8.668227 0.759165 -1.745514 10 6 0 -1.504157 -0.181154 -0.113046 11 6 0 -0.862871 -1.542495 0.272666 12 6 0 -1.381601 0.814058 1.060323 13 6 0 -2.968660 -0.393866 -0.487142 14 6 0 -0.774669 -2.470217 -0.935752 15 6 0 0.493709 -1.360421 0.886719 16 6 0 -3.929640 -0.773781 0.442631 17 6 0 -3.407231 -0.212315 -1.795936 18 6 0 2.658688 -0.932241 1.061403 19 6 0 -5.260512 -0.969855 0.133249 20 6 0 -4.733907 -0.398510 -2.159673 21 6 0 -3.287268 2.421196 1.450453 22 6 0 2.399405 -1.179306 2.382296 23 6 0 -5.637023 -0.774501 -1.183376 24 6 0 3.956221 -0.572928 0.480105 25 6 0 -2.977917 3.597057 -0.246093 26 6 0 5.120899 -0.526549 1.254022 27 6 0 4.038266 -0.268018 -0.882532 28 6 0 6.333170 -0.183620 0.688073 29 6 0 5.245819 0.075525 -1.460231 30 6 0 6.401973 0.119882 -0.675904 31 6 0 7.652158 0.472726 -1.265728 32 1 0 -1.515927 -1.984383 1.025808 33 1 0 -0.339409 1.116160 1.146259 34 1 0 -1.705989 0.376736 1.999348 35 1 0 -0.102077 -2.047196 -1.677534 36 1 0 -1.756506 -2.606821 -1.385822 37 1 0 -0.393718 -3.443807 -0.632909 38 1 0 -1.027706 1.259996 -1.300213 39 1 0 -2.679604 0.076289 -2.539472 40 1 0 -5.971673 -1.260268 0.890817 41 1 0 -5.066793 -0.256798 -3.176839 42 1 0 -3.654548 1.967369 2.355616 43 1 0 3.074142 -1.158203 3.220551 44 1 0 -3.100049 4.356490 -1.000028 45 1 0 5.085403 -0.764432 2.307529 46 1 0 3.139017 -0.303893 -1.478816 47 1 0 7.227492 -0.151442 1.293067 48 1 0 5.300214 0.310106 -2.513408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433564 0.000000 3 F 8.724421 4.673594 0.000000 4 O 4.518225 4.240075 6.279847 0.000000 5 N 4.941089 3.370238 6.039759 2.974999 0.000000 6 N 2.557699 5.337804 8.666820 3.075750 4.859652 7 N 5.851987 4.488663 6.283567 2.841004 1.350219 8 N 7.008559 4.512203 5.880191 4.799376 2.183541 9 N 9.328326 12.825407 15.687268 9.476293 11.224990 10 C 3.786430 2.865812 5.650541 1.406505 2.456043 11 C 2.829499 3.118849 6.345016 2.384973 3.809213 12 C 3.543187 2.884121 6.361622 2.398289 1.445177 13 C 4.970137 2.361524 4.124132 2.411467 2.822463 14 C 3.954055 4.139945 6.358159 2.807715 4.993380 15 C 1.743190 4.157725 7.805932 2.976996 4.291005 16 C 5.210349 1.351913 3.580603 3.719902 3.282787 17 C 6.197077 3.606222 3.605042 2.741977 3.624107 18 C 2.533413 6.252171 9.921767 4.310575 5.665622 19 C 6.521212 2.334039 2.340068 4.850459 4.315336 20 C 7.351734 4.101246 2.350015 4.127340 4.583235 21 C 5.785868 3.400080 5.780834 4.212655 1.338818 22 C 1.710243 5.996853 10.106205 5.028927 5.791936 23 C 7.462536 3.583495 1.340296 4.976956 4.846704 24 C 3.971303 7.626676 11.067160 5.110728 6.667409 25 C 6.971847 4.997471 6.157334 4.056982 2.084033 26 C 4.692077 8.702188 12.365385 6.453576 7.744304 27 C 4.963274 8.061908 11.001146 4.868399 6.839262 28 C 6.063138 9.975477 13.460106 7.382275 8.797286 29 C 6.277399 9.420203 12.212812 6.039037 8.009064 30 C 6.748278 10.302352 13.394774 7.207573 8.919393 31 C 8.171020 11.690750 14.647361 8.436553 10.174534 32 H 2.788265 2.391652 6.061382 3.296075 4.032762 33 H 3.236366 3.872147 7.397184 2.524855 2.072510 34 H 3.184863 2.297674 6.429430 3.339645 2.055364 35 H 4.387104 4.973703 6.909528 2.511036 5.181750 36 H 4.820565 3.958799 5.425056 3.093398 5.111903 37 H 3.909432 4.666605 7.042107 3.831608 5.900306 38 H 5.131309 4.526887 6.302203 0.971618 2.522098 39 H 6.390608 4.478994 4.486488 2.329597 3.891822 40 H 6.939277 2.573523 2.603335 5.817727 4.983284 41 H 8.299057 5.180616 2.589144 4.749585 5.407649 42 H 5.648282 2.991853 5.848634 4.864015 2.123768 43 H 2.442404 6.800342 11.063278 6.058184 6.587253 44 H 7.925011 5.990697 6.566252 4.655477 3.121625 45 H 4.420939 8.664490 12.603235 6.927710 7.920883 46 H 4.892843 7.454138 10.083395 3.980978 6.238959 47 H 6.759891 10.823948 14.448726 8.405751 9.670150 48 H 7.098052 9.902925 12.329491 6.221252 8.367818 6 7 8 9 10 6 N 0.000000 7 N 5.204619 0.000000 8 N 7.029299 2.251451 0.000000 9 N 7.589787 10.929809 13.017242 0.000000 10 C 3.206513 2.955253 4.401993 10.345363 0.000000 11 C 2.479903 4.452431 5.824903 10.010620 1.553470 12 C 3.579173 2.420420 3.594076 10.434308 1.543458 13 C 4.636366 3.280801 4.147255 11.761382 1.526422 14 C 2.980838 5.377155 6.881313 10.012637 2.539449 15 C 1.295314 4.924711 6.456570 8.845566 2.526196 16 C 5.505584 4.074078 4.245919 12.878049 2.557919 17 C 5.434305 3.597804 4.517262 12.114578 2.540626 18 C 1.375832 6.065486 7.817630 6.845012 4.390073 19 C 6.827080 4.960105 4.705838 14.160827 3.846155 20 C 6.769090 4.564901 4.953107 13.458415 3.829779 21 C 6.084187 2.197318 1.321159 12.486409 3.520830 22 C 2.309396 6.452817 7.903257 7.752071 4.739286 23 C 7.345302 5.140046 5.021093 14.398204 4.310249 24 C 2.448619 6.839881 8.752369 5.378741 5.506455 25 C 6.510241 1.320293 1.352130 12.080338 4.057653 26 C 3.734682 7.966529 9.785636 4.820146 6.773444 27 C 2.820812 6.752687 8.847777 4.820413 5.596258 28 C 4.865487 8.866574 10.774178 3.501954 7.878165 29 C 4.202281 7.789478 9.926824 3.501660 6.887885 30 C 5.056261 8.790776 10.842766 2.586243 7.931855 31 C 6.448703 9.944471 12.022089 1.159586 9.251720 32 H 3.318629 4.916727 5.905591 10.905241 2.132783 33 H 3.019179 2.715386 4.195970 9.467169 2.150701 34 H 3.978900 3.295434 3.911176 11.036058 2.194125 35 H 2.728373 5.317762 7.084798 9.208611 2.809904 36 H 4.013548 5.452106 6.765655 10.960579 2.750908 37 H 3.219033 6.383896 7.831050 10.050955 3.485432 38 H 3.790808 2.022645 4.123562 9.719066 1.926988 39 H 5.191959 3.546489 4.890358 11.396049 2.708411 40 H 7.568953 5.763619 5.188134 15.011829 4.704352 41 H 7.498665 5.171947 5.591874 13.846719 4.699460 42 H 6.387750 3.221642 2.148695 13.043381 3.915945 43 H 3.348770 7.282143 8.627450 7.722168 5.747027 44 H 7.240187 2.096561 2.144317 12.328374 4.891199 45 H 4.095042 8.302663 9.955790 5.620065 7.044267 46 H 2.439313 6.070734 8.223504 5.636788 4.841431 47 H 5.828649 9.780420 11.619110 3.483948 8.844192 48 H 4.828814 7.990404 10.192888 3.483507 7.232049 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053863 0.000000 15 C 1.500173 2.876679 3.848340 2.482303 0.000000 16 C 3.166209 3.065172 1.390071 3.838186 4.484124 17 C 3.538681 3.648950 1.392209 3.573293 4.871562 18 C 3.660040 4.401534 5.861304 4.259336 2.213818 19 C 4.436958 4.368954 2.443201 4.849395 5.816469 20 C 4.712738 4.803816 2.431764 4.633089 6.126479 21 C 4.793300 2.523224 3.432253 5.994418 5.377193 22 C 3.901908 4.474050 6.137321 4.769763 2.429245 23 C 5.049990 5.066193 2.783843 5.155507 6.497266 24 C 4.920034 5.545514 6.994398 5.290149 3.574139 25 C 5.581892 3.464106 3.998206 6.491667 6.157275 26 C 6.148228 6.642082 8.275882 6.582604 4.716052 27 C 5.194219 5.858373 7.019201 5.293095 4.109438 28 C 7.334992 7.787915 9.378132 7.641119 5.960170 29 C 6.552634 7.128908 8.285221 6.557603 5.491145 30 C 7.512739 8.005023 9.386604 7.634155 6.288138 31 C 8.884452 9.334657 10.684519 8.932032 7.696548 32 H 1.090399 2.801876 2.632337 2.152491 2.108865 33 H 2.847037 1.088493 3.444001 4.169691 2.625814 34 H 2.715828 1.085470 2.893233 4.193722 3.015680 35 H 2.153325 4.161708 3.516792 1.086999 2.720664 36 H 2.163783 4.222155 2.678454 1.088682 3.432408 37 H 2.157582 4.687469 3.994210 1.088447 2.727140 38 H 3.217930 2.428216 2.676498 3.756507 3.736838 39 H 3.718750 3.897132 2.125242 3.561654 4.885983 40 H 5.153797 5.039873 3.415774 5.639963 6.466158 41 H 5.587939 5.716722 3.414003 5.323910 6.974931 42 H 4.944824 2.859055 3.758610 6.230487 5.517235 43 H 4.933333 5.330108 7.130684 5.814601 3.485154 44 H 6.436050 4.443752 4.779770 7.212174 7.011275 45 H 6.334667 6.772688 8.533196 6.911514 4.843301 46 H 4.540587 5.304058 6.188314 4.506086 3.702656 47 H 8.272256 8.666190 10.353233 8.624322 6.853509 48 H 7.012700 7.594220 8.542576 6.864648 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619219 6.743742 0.000000 19 C 1.380356 2.780337 7.973494 0.000000 20 C 2.749484 1.388180 8.081501 2.420999 0.000000 21 C 3.411191 4.181963 6.837492 4.138592 4.803802 22 C 6.632010 7.218706 1.368586 7.986013 8.492542 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888507 7.715623 1.466493 9.231794 9.083897 25 C 4.525963 4.134929 7.348156 5.119651 4.765484 26 C 9.090200 9.062560 2.502832 10.451141 10.430096 27 C 8.093168 7.501522 2.474532 9.380386 8.865615 28 C 10.282694 10.052190 3.768504 11.633548 11.429612 29 C 9.409105 8.664342 3.750663 10.677780 10.015431 30 C 10.430339 9.878527 4.258800 11.741201 11.246249 31 C 11.773288 11.093263 5.685438 13.068099 12.448807 32 H 2.762546 3.831383 4.305309 3.980935 4.797674 33 H 4.117855 4.453413 3.632042 5.440120 5.703948 34 H 2.948166 4.200641 4.652265 4.234415 5.202571 35 H 4.557074 3.782175 4.045581 5.572167 4.940088 36 H 3.380205 2.937132 5.318559 4.155152 3.786872 37 H 4.559448 4.569074 4.300679 5.512995 5.517435 38 H 3.949047 2.841756 4.896186 4.994366 4.150330 39 H 3.343374 1.079620 6.517729 3.859914 2.142392 40 H 2.146494 3.859172 8.638277 1.078888 3.402966 41 H 3.828962 2.159402 8.837532 3.391557 1.079593 42 H 3.353967 4.695484 7.066801 4.018124 5.210588 43 H 7.544374 8.250336 2.210335 8.890071 9.512601 44 H 5.393438 4.647775 8.085990 5.858487 5.159874 45 H 9.205918 9.448179 2.733118 10.573914 10.793917 46 H 7.340209 6.554565 2.660497 8.578715 7.902876 47 H 11.206790 11.074429 4.640827 12.568421 12.452209 48 H 9.752086 8.752559 4.615230 10.962300 10.065329 21 22 23 24 25 21 C 0.000000 22 C 6.794866 0.000000 23 C 4.761394 8.801253 0.000000 24 C 7.897752 2.531739 9.738487 0.000000 25 C 2.087250 7.657523 5.201909 8.123940 0.000000 26 C 8.912074 3.017553 11.033371 1.399133 9.211151 27 C 8.144823 3.765025 9.693206 1.398743 8.035588 28 C 9.995955 4.397305 12.130003 2.417581 10.092696 29 C 9.315999 4.943854 10.919498 2.418359 9.028020 30 C 10.183263 5.202022 12.082833 2.792498 10.012883 31 C 11.438759 6.605202 13.347834 4.219155 11.126526 32 H 4.767295 4.221141 4.829880 5.677535 5.908267 33 H 3.238137 3.781277 6.088227 4.663605 3.880106 34 H 2.642262 4.407059 5.187302 5.938903 4.126775 35 H 6.316349 4.846943 5.700839 4.826868 6.494387 36 H 5.972323 5.788619 4.296137 6.344577 6.424868 37 H 6.863766 4.692649 5.909353 5.329420 7.510092 38 H 3.744352 5.590721 5.039705 5.600774 3.221234 39 H 4.667692 7.183080 3.362910 7.319392 4.212408 40 H 4.590468 8.503294 2.156440 9.960130 5.817967 41 H 5.634730 9.354096 2.137071 9.741045 5.273032 42 H 1.077113 6.822948 4.896174 8.239809 3.143660 43 H 7.510851 1.076284 9.768633 2.937797 8.441418 44 H 3.128142 8.504655 5.726860 8.733894 1.077067 45 H 8.999135 2.718878 11.276388 2.156665 9.516339 46 H 7.569932 4.027600 8.793613 2.139527 7.358934 47 H 10.826053 5.055032 13.115514 3.397024 10.980466 48 H 9.690911 5.882258 11.071066 3.398115 9.190877 26 27 28 29 30 26 C 0.000000 27 C 2.409107 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798884 6.118556 8.060095 7.492985 8.367610 33 H 5.703075 5.019559 6.813418 6.250718 7.054011 34 H 6.926603 6.458900 8.164650 7.770910 8.541779 35 H 6.179471 4.576018 7.105027 5.757878 6.928359 36 H 7.654737 6.269185 8.695734 7.498871 8.631319 37 H 6.517814 5.458061 7.591102 6.698846 7.673536 38 H 6.893563 5.307858 7.760142 6.386368 7.542529 39 H 8.694932 6.927753 9.576778 7.998568 9.270912 40 H 11.122743 10.214118 12.353519 11.538799 12.548567 41 H 11.112801 9.389679 12.037526 10.459787 11.744324 42 H 9.189211 8.640714 10.351906 9.866929 10.664752 43 H 2.907823 4.307813 4.240815 5.305467 5.281129 44 H 9.823889 8.506199 10.604145 9.391057 10.408762 45 H 1.080614 3.394026 2.125301 3.863584 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764338 0.000000 33 H 8.372384 3.318444 0.000000 34 H 9.911853 2.561012 1.772582 0.000000 35 H 8.163807 3.051389 4.246993 4.686943 0.000000 36 H 9.900555 2.502253 4.720189 4.512598 1.770709 37 H 8.970831 2.478026 4.895068 4.821553 1.768282 38 H 8.715562 4.021782 2.545519 3.482430 3.454949 39 H 10.417527 4.279221 4.488035 4.651782 3.449024 40 H 13.901896 4.516219 6.118420 4.701562 6.455063 41 H 12.882401 5.766753 6.551515 6.203973 5.486515 42 H 11.966189 4.685983 3.630048 2.540458 6.708433 43 H 6.613989 5.154436 4.596493 5.166916 5.905075 44 H 11.435216 6.842524 4.767329 5.174756 7.103101 45 H 4.570224 6.834373 5.857795 6.893493 6.666045 46 H 4.584428 5.546683 4.583341 6.002913 3.685551 47 H 2.667837 8.937476 7.673744 8.976908 8.132707 48 H 2.667356 8.015642 6.771132 8.334043 5.953176 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935829 4.793015 0.000000 39 H 3.063021 4.609917 2.380271 0.000000 40 H 4.976336 6.180871 5.966167 4.938723 0.000000 41 H 4.437156 6.202116 4.704956 2.493162 4.286208 42 H 6.206782 6.988928 4.556946 5.337470 4.234660 43 H 6.830251 5.665615 6.565832 8.234526 9.341566 44 H 7.102229 8.264602 3.738047 4.568018 6.585552 45 H 7.990429 6.770967 7.381343 9.192147 11.158488 46 H 5.410940 4.801545 4.454125 5.926709 9.462266 47 H 9.691107 8.522434 8.767300 10.625006 13.251764 48 H 7.718628 7.074532 6.512811 7.983285 11.878984 41 42 43 44 45 41 H 0.000000 42 H 6.127757 0.000000 43 H 10.392976 7.469444 0.000000 44 H 5.467085 4.156406 9.292242 0.000000 45 H 11.550025 9.157063 2.243621 10.206146 0.000000 46 H 8.379786 8.124902 4.776830 7.802202 4.282163 47 H 13.082071 11.137197 4.688184 11.499471 2.448149 48 H 10.403670 10.326746 6.323733 9.446056 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901097 0.0620183 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3312033571 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2913878785 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3171. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 808 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3171. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1612 988. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000619 -0.000003266 -0.000002049 2 9 0.000000379 -0.000003303 -0.000000799 3 9 0.000000147 0.000000051 -0.000000507 4 8 -0.000000239 0.000001385 0.000000635 5 7 -0.000000541 -0.000001703 0.000003036 6 7 0.000000296 0.000000150 -0.000001412 7 7 -0.000000810 -0.000000260 0.000003820 8 7 -0.000000841 -0.000002205 0.000005106 9 7 -0.000000354 0.000004794 0.000000339 10 6 0.000000056 -0.000000340 0.000000021 11 6 0.000000407 -0.000000545 -0.000001849 12 6 -0.000000181 -0.000001793 0.000001348 13 6 0.000000043 -0.000000169 -0.000000144 14 6 0.000000609 0.000000994 -0.000003097 15 6 0.000000487 -0.000001086 -0.000001704 16 6 0.000000173 -0.000001717 -0.000000531 17 6 -0.000000125 0.000001411 0.000000152 18 6 0.000000240 -0.000000656 -0.000001379 19 6 0.000000289 -0.000001665 -0.000000686 20 6 -0.000000121 0.000001517 0.000000035 21 6 -0.000000613 -0.000002867 0.000003668 22 6 0.000000540 -0.000002545 -0.000001590 23 6 0.000000050 -0.000000020 -0.000000438 24 6 0.000000212 0.000000497 -0.000001008 25 6 -0.000001153 -0.000000452 0.000005215 26 6 0.000000281 -0.000000218 -0.000001011 27 6 -0.000000011 0.000002319 -0.000000629 28 6 0.000000098 0.000000920 -0.000000822 29 6 -0.000000052 0.000003413 -0.000000134 30 6 -0.000000034 0.000002740 -0.000000340 31 6 -0.000000526 0.000003773 0.000000236 32 1 0.000000627 -0.000001800 -0.000002369 33 1 -0.000000240 -0.000001625 0.000001637 34 1 0.000000058 -0.000003171 0.000000769 35 1 0.000000405 0.000002206 -0.000002578 36 1 0.000000589 0.000001342 -0.000003181 37 1 0.000000893 0.000000727 -0.000004416 38 1 -0.000000492 0.000001439 0.000001906 39 1 -0.000000268 0.000002602 0.000000465 40 1 0.000000404 -0.000002877 -0.000001025 41 1 -0.000000235 0.000002782 0.000000241 42 1 -0.000000356 -0.000004160 0.000003047 43 1 0.000000600 -0.000003421 -0.000001688 44 1 -0.000001341 0.000000439 0.000006196 45 1 0.000000376 -0.000001630 -0.000001324 46 1 -0.000000100 0.000002831 -0.000000546 47 1 0.000000108 0.000000333 -0.000000713 48 1 -0.000000351 0.000004828 0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006196 RMS 0.000001817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000039 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 96 DE= 1.18D-11 DEPred=-4.55D-12 R=-2.60D+00 Trust test=-2.60D+00 RLast= 5.43D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00075 0.00227 0.00350 0.00392 0.00637 Eigenvalues --- 0.00797 0.00988 0.01280 0.01453 0.01609 Eigenvalues --- 0.01740 0.01875 0.01966 0.02122 0.02126 Eigenvalues --- 0.02180 0.02184 0.02198 0.02229 0.02234 Eigenvalues --- 0.02243 0.02246 0.02256 0.02283 0.02287 Eigenvalues --- 0.02302 0.02316 0.02320 0.02334 0.02482 Eigenvalues --- 0.02539 0.02594 0.03183 0.03532 0.04002 Eigenvalues --- 0.04939 0.05220 0.05247 0.05382 0.05597 Eigenvalues --- 0.05676 0.05748 0.06035 0.06598 0.06672 Eigenvalues --- 0.07653 0.08325 0.08562 0.09402 0.12610 Eigenvalues --- 0.14728 0.15429 0.15587 0.15987 0.15989 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16015 Eigenvalues --- 0.16029 0.16055 0.16096 0.16528 0.17268 Eigenvalues --- 0.18243 0.19906 0.20805 0.21872 0.22192 Eigenvalues --- 0.22629 0.22878 0.23113 0.23951 0.24056 Eigenvalues --- 0.24355 0.24439 0.24726 0.24976 0.25101 Eigenvalues --- 0.25237 0.25860 0.26759 0.27299 0.28122 Eigenvalues --- 0.28766 0.29534 0.30142 0.30392 0.32389 Eigenvalues --- 0.32734 0.33278 0.33979 0.34765 0.34963 Eigenvalues --- 0.35000 0.35062 0.35353 0.35577 0.35920 Eigenvalues --- 0.35937 0.35962 0.36006 0.36040 0.36077 Eigenvalues --- 0.36157 0.36329 0.36468 0.36529 0.36912 Eigenvalues --- 0.37687 0.41842 0.42207 0.42590 0.43050 Eigenvalues --- 0.43580 0.44986 0.45474 0.46433 0.46841 Eigenvalues --- 0.47080 0.47489 0.47983 0.48208 0.48397 Eigenvalues --- 0.48597 0.49878 0.50004 0.51794 0.52757 Eigenvalues --- 0.53568 0.53888 0.56161 0.57399 0.62313 Eigenvalues --- 0.65403 0.66902 1.28862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-2.70245532D-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= 7.47243831D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004591 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 -0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 -0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 -0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 -0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 -0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 -0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 -0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 -0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 -0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 -0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00358 D86 -3.13962 0.00000 0.00000 -0.00001 -0.00001 -3.13963 D87 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D88 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D89 -3.07205 -0.00000 0.00000 -0.00008 -0.00008 -3.07213 D90 0.06923 -0.00000 0.00000 -0.00008 -0.00008 0.06916 D91 0.07137 -0.00000 0.00000 -0.00008 -0.00008 0.07129 D92 -3.07053 -0.00000 0.00000 -0.00008 -0.00008 -3.07061 D93 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D94 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D95 -0.00254 -0.00000 0.00000 0.00000 0.00000 -0.00254 D96 3.13806 -0.00000 0.00000 0.00000 0.00000 3.13806 D97 3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13968 D98 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D99 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13968 0.00000 0.00000 -0.00000 -0.00000 -3.13968 D102 0.00714 0.00000 0.00000 -0.00001 -0.00001 0.00713 D103 0.00222 0.00000 0.00000 -0.00000 -0.00000 0.00222 D104 -3.13415 -0.00000 0.00000 -0.00001 -0.00001 -3.13416 D105 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D106 0.00050 -0.00000 0.00000 0.00000 0.00000 0.00050 D107 -0.00138 -0.00000 0.00000 0.00000 0.00000 -0.00138 D108 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D109 -0.00167 -0.00000 0.00000 0.00000 0.00000 -0.00166 D110 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D111 3.13478 0.00000 0.00000 0.00001 0.00001 3.13478 D112 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D113 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D114 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D115 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D119 3.13902 0.00000 0.00000 0.00000 0.00000 3.13903 D120 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D121 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000286 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.579002D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.563802 2.599335 2 9 0 -3.557633 -0.956611 1.729434 3 9 0 -6.923143 -0.957258 -1.513377 4 8 0 -0.782908 0.324080 -1.209778 5 7 0 -2.191431 1.985870 0.816339 6 7 0 1.565464 -1.040966 0.233160 7 7 0 -1.983727 2.729462 -0.291372 8 7 0 -3.807476 3.454281 0.812082 9 7 0 8.668233 0.759185 -1.745483 10 6 0 -1.504158 -0.181160 -0.113061 11 6 0 -0.862874 -1.542504 0.272641 12 6 0 -1.381587 0.814047 1.060311 13 6 0 -2.968665 -0.393864 -0.487145 14 6 0 -0.774673 -2.470217 -0.935784 15 6 0 0.493705 -1.360438 0.886697 16 6 0 -3.929639 -0.773774 0.442636 17 6 0 -3.407245 -0.212311 -1.795936 18 6 0 2.658683 -0.932251 1.061392 19 6 0 -5.260515 -0.969840 0.133265 20 6 0 -4.733925 -0.398499 -2.159662 21 6 0 -3.287236 2.421198 1.450479 22 6 0 2.399396 -1.179336 2.382282 23 6 0 -5.637035 -0.774484 -1.183357 24 6 0 3.956217 -0.572929 0.480104 25 6 0 -2.977910 3.597057 -0.246073 26 6 0 5.120876 -0.526468 1.254045 27 6 0 4.038284 -0.268093 -0.882548 28 6 0 6.333149 -0.183533 0.688104 29 6 0 5.245840 0.075455 -1.460239 30 6 0 6.401974 0.119892 -0.675889 31 6 0 7.652161 0.472741 -1.265703 32 1 0 -1.515931 -1.984397 1.025779 33 1 0 -0.339392 1.116145 1.146238 34 1 0 -1.705966 0.376722 1.999337 35 1 0 -0.102078 -2.047193 -1.677561 36 1 0 -1.756510 -2.606814 -1.385858 37 1 0 -0.393727 -3.443812 -0.632947 38 1 0 -1.027715 1.259992 -1.300228 39 1 0 -2.679622 0.076288 -2.539477 40 1 0 -5.971671 -1.260249 0.890838 41 1 0 -5.066818 -0.256786 -3.176825 42 1 0 -3.654500 1.967374 2.355649 43 1 0 3.074132 -1.158247 3.220538 44 1 0 -3.100051 4.356492 -1.000005 45 1 0 5.085363 -0.764284 2.307566 46 1 0 3.139050 -0.304029 -1.478851 47 1 0 7.227455 -0.151291 1.293118 48 1 0 5.300252 0.309976 -2.513428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433547 0.000000 3 F 8.724408 4.673594 0.000000 4 O 4.518234 4.240075 6.279848 0.000000 5 N 4.941088 3.370230 6.039758 2.975001 0.000000 6 N 2.557699 5.337797 8.666824 3.075755 4.859639 7 N 5.851995 4.488649 6.283553 2.841003 1.350219 8 N 7.008552 4.512197 5.880206 4.799384 2.183541 9 N 9.328327 12.825397 15.687290 9.476305 11.224971 10 C 3.786431 2.865812 5.650541 1.406505 2.456043 11 C 2.829497 3.118853 6.345017 2.384973 3.809212 12 C 3.543187 2.884117 6.361622 2.398289 1.445177 13 C 4.970131 2.361524 4.124132 2.411467 2.822463 14 C 3.954052 4.139959 6.358172 2.807710 4.993381 15 C 1.743189 4.157719 7.805930 2.977003 4.291000 16 C 5.210336 1.351913 3.580603 3.719902 3.282782 17 C 6.197073 3.606222 3.605042 2.741977 3.624111 18 C 2.533414 6.252156 9.921766 4.310584 5.665605 19 C 6.521197 2.334039 2.340068 4.850459 4.315332 20 C 7.351726 4.101246 2.350015 4.127340 4.583238 21 C 5.785858 3.400077 5.780850 4.212663 1.338818 22 C 1.710243 5.996833 10.106197 5.028937 5.791925 23 C 7.462524 3.583495 1.340296 4.976956 4.846703 24 C 3.971304 7.626663 11.067166 5.110737 6.667389 25 C 6.971850 4.997460 6.157330 4.056987 2.084033 26 C 4.692076 8.702157 12.365379 6.453567 7.744240 27 C 4.963277 8.061915 11.001172 4.868433 6.839291 28 C 6.063137 9.975449 13.460106 7.382269 8.797227 29 C 6.277401 9.420208 12.212840 6.039069 8.009088 30 C 6.748278 10.302341 13.394790 7.207584 8.919374 31 C 8.171021 11.690740 14.647380 8.436565 10.174515 32 H 2.788260 2.391656 6.061375 3.296074 4.032764 33 H 3.236375 3.872145 7.397184 2.524853 2.072511 34 H 3.184851 2.297672 6.429433 3.339645 2.055364 35 H 4.387101 4.973716 6.909548 2.511033 5.181750 36 H 4.820562 3.958821 5.425071 3.093387 5.111905 37 H 3.909428 4.666617 7.042115 3.831606 5.900306 38 H 5.131321 4.526883 6.302199 0.971618 2.522100 39 H 6.390608 4.478994 4.486488 2.329597 3.891829 40 H 6.939259 2.573523 2.603334 5.817727 4.983278 41 H 8.299051 5.180616 2.589144 4.749586 5.407654 42 H 5.648263 2.991859 5.848663 4.864024 2.123768 43 H 2.442403 6.800320 11.063266 6.058197 6.587245 44 H 7.925017 5.990684 6.566242 4.655481 3.121625 45 H 4.420937 8.664445 12.603217 6.927688 7.920785 46 H 4.892847 7.454162 10.083434 3.981040 6.239035 47 H 6.759889 10.823911 14.448718 8.405736 9.670067 48 H 7.098054 9.902942 12.329533 6.221297 8.367871 6 7 8 9 10 6 N 0.000000 7 N 5.204615 0.000000 8 N 7.029287 2.251451 0.000000 9 N 7.589789 10.929806 13.017219 0.000000 10 C 3.206511 2.955250 4.401999 10.345365 0.000000 11 C 2.479904 4.452428 5.824907 10.010624 1.553470 12 C 3.579157 2.420420 3.594077 10.434288 1.543458 13 C 4.636367 3.280792 4.147266 11.761391 1.526422 14 C 2.980844 5.377150 6.881323 10.012648 2.539450 15 C 1.295314 4.924713 6.456566 8.845568 2.526196 16 C 5.505582 4.074065 4.245923 12.878051 2.557920 17 C 5.434311 3.597797 4.517282 12.114599 2.540626 18 C 1.375832 6.065482 7.817610 6.845012 4.390070 19 C 6.827080 4.960090 4.705844 14.160834 3.846155 20 C 6.769096 4.564892 4.953129 13.458440 3.829779 21 C 6.084171 2.197318 1.321159 12.486380 3.520837 22 C 2.309396 6.452820 7.903239 7.752071 4.739285 23 C 7.345306 5.140033 5.021108 14.398223 4.310249 24 C 2.448620 6.839875 8.752345 5.378741 5.506452 25 C 6.510236 1.320293 1.352130 12.080331 4.057655 26 C 3.734685 7.966478 9.785558 4.820146 6.773425 27 C 2.820812 6.752735 8.847812 4.820413 5.596278 28 C 4.865489 8.866529 10.774104 3.501953 7.878150 29 C 4.202281 7.789521 9.926854 3.501660 6.887903 30 C 5.056263 8.790773 10.842743 2.586243 7.931855 31 C 6.448705 9.944468 12.022065 1.159586 9.251721 32 H 3.318630 4.916725 5.905595 10.905243 2.132782 33 H 3.019158 2.715391 4.195967 9.467142 2.150700 34 H 3.978878 3.295434 3.911175 11.036029 2.194125 35 H 2.728377 5.317759 7.084809 9.208622 2.809905 36 H 4.013553 5.452098 6.765669 10.960590 2.750907 37 H 3.219043 6.383892 7.831058 10.050971 3.485432 38 H 3.790813 2.022645 4.123570 9.719077 1.926988 39 H 5.191968 3.546488 4.890382 11.396078 2.708411 40 H 7.568952 5.763602 5.188134 15.011832 4.704352 41 H 7.498673 5.171941 5.591900 13.846753 4.699460 42 H 6.387730 3.221642 2.148695 13.043341 3.915955 43 H 3.348770 7.282151 8.627432 7.722168 5.747027 44 H 7.240185 2.096561 2.144317 12.328376 4.891199 45 H 4.095047 8.302577 9.955669 5.620064 7.044236 46 H 2.439310 6.070834 8.223594 5.636787 4.841473 47 H 5.828652 9.780349 11.619004 3.483948 8.844167 48 H 4.828813 7.990481 10.192957 3.483507 7.232079 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890904 3.053870 0.000000 15 C 1.500173 2.876673 3.848339 2.482304 0.000000 16 C 3.166211 3.065170 1.390071 3.838200 4.484121 17 C 3.538679 3.648952 1.392209 3.573295 4.871563 18 C 3.660041 4.401516 5.861303 4.259341 2.213818 19 C 4.436960 4.368953 2.443201 4.849409 5.816466 20 C 4.712736 4.803818 2.431764 4.633095 6.126479 21 C 4.793304 2.523224 3.432266 5.994428 5.377186 22 C 3.901907 4.474038 6.137316 4.769764 2.429245 23 C 5.049990 5.066194 2.783843 5.155518 6.497264 24 C 4.920036 5.545493 6.994399 5.290157 3.574140 25 C 5.581893 3.464106 3.998206 6.491670 6.157275 26 C 6.148231 6.642028 8.275868 6.582629 4.716053 27 C 5.194221 5.858390 7.019223 5.293084 4.109439 28 C 7.334995 7.787866 9.378123 7.641143 5.960172 29 C 6.552637 7.128919 8.285243 6.557597 5.491146 30 C 7.512742 8.005003 9.386610 7.634165 6.288139 31 C 8.884455 9.334637 10.684527 8.932043 7.696549 32 H 1.090399 2.801880 2.632332 2.152491 2.108864 33 H 2.847037 1.088493 3.444001 4.169686 2.625809 34 H 2.715826 1.085470 2.893235 4.193722 3.015666 35 H 2.153325 4.161705 3.516804 1.086999 2.720663 36 H 2.163783 4.222156 2.678461 1.088682 3.432408 37 H 2.157582 4.687468 3.994214 1.088447 2.727141 38 H 3.217930 2.428217 2.676496 3.756502 3.736845 39 H 3.718746 3.897135 2.125242 3.561650 4.885986 40 H 5.153799 5.039871 3.415774 5.639979 6.466154 41 H 5.587937 5.716724 3.414003 5.323913 6.974932 42 H 4.944830 2.859055 3.758629 6.230502 5.517224 43 H 4.933332 5.330099 7.130679 5.814601 3.485154 44 H 6.436051 4.443753 4.779767 7.212175 7.011278 45 H 6.334672 6.772608 8.533170 6.911552 4.843304 46 H 4.540588 5.304112 6.188355 4.506054 3.702657 47 H 8.272259 8.666123 10.353214 8.624354 6.853511 48 H 7.012702 7.594252 8.542611 6.864630 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619211 6.743747 0.000000 19 C 1.380356 2.780337 7.973489 0.000000 20 C 2.749484 1.388180 8.081506 2.420999 0.000000 21 C 3.411198 4.181983 6.837467 4.138602 4.803823 22 C 6.631998 7.218706 1.368586 7.986000 8.492539 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888502 7.715632 1.466494 9.231792 9.083907 25 C 4.525956 4.134936 7.348148 5.119642 4.765489 26 C 9.090180 9.062556 2.502833 10.451124 10.430095 27 C 8.093184 7.501553 2.474532 9.380404 8.865646 28 C 10.282678 10.052192 3.768504 11.633536 11.429616 29 C 9.409120 8.664374 3.750664 10.677799 10.015465 30 C 10.430339 9.878545 4.258801 11.741205 11.246269 31 C 11.773289 11.093283 5.685438 13.068105 12.448830 32 H 2.762544 3.831375 4.305308 3.980931 4.797665 33 H 4.117854 4.453414 3.632021 5.440119 5.703949 34 H 2.948166 4.200644 4.652237 4.234416 5.202574 35 H 4.557089 3.782187 4.045585 5.572185 4.940104 36 H 3.380225 2.937131 5.318563 4.155174 3.786876 37 H 4.559458 4.569073 4.300689 5.513006 5.517437 38 H 3.949044 2.841754 4.896193 4.994362 4.150327 39 H 3.343374 1.079620 6.517738 3.859914 2.142392 40 H 2.146494 3.859172 8.638269 1.078888 3.402966 41 H 3.828963 2.159402 8.837540 3.391557 1.079593 42 H 3.353985 4.695511 7.066767 4.018147 5.210619 43 H 7.544360 8.250336 2.210336 8.890055 9.512598 44 H 5.393428 4.647778 8.085987 5.858474 5.159873 45 H 9.205885 9.448164 2.733120 10.573885 10.793904 46 H 7.340242 6.554612 2.660499 8.578748 7.902922 47 H 11.206764 11.074422 4.640828 12.568400 12.452206 48 H 9.752114 8.752604 4.615231 10.962331 10.065376 21 22 23 24 25 21 C 0.000000 22 C 6.794842 0.000000 23 C 4.761411 8.801245 0.000000 24 C 7.897723 2.531739 9.738491 0.000000 25 C 2.087250 7.657519 5.201906 8.123930 0.000000 26 C 8.911995 3.017550 11.033363 1.399133 9.211088 27 C 8.144847 3.765027 9.693231 1.398743 8.035637 28 C 9.995881 4.397303 12.130000 2.417581 10.092639 29 C 9.316017 4.943856 10.919525 2.418359 9.028064 30 C 10.183233 5.202022 12.082847 2.792499 10.012874 31 C 11.438730 6.605202 13.347850 4.219156 11.126519 32 H 4.767300 4.221138 4.829873 5.677536 5.908267 33 H 3.238133 3.781269 6.088227 4.663578 3.880107 34 H 2.642261 4.407035 5.187304 5.938873 4.126775 35 H 6.316358 4.846944 5.700858 4.826876 6.494392 36 H 5.972339 5.788620 4.296151 6.344584 6.424870 37 H 6.863774 4.692653 5.909361 5.329434 7.510094 38 H 3.744359 5.590732 5.039701 5.600782 3.221239 39 H 4.667713 7.183086 3.362910 7.319407 4.212422 40 H 4.590473 8.503277 2.156440 9.960125 5.817954 41 H 5.634754 9.354097 2.137071 9.741060 5.273040 42 H 1.077113 6.822913 4.896203 8.239771 3.143660 43 H 7.510827 1.076284 9.768623 2.937797 8.441417 44 H 3.128142 8.504656 5.726851 8.733890 1.077067 45 H 8.999017 2.718873 11.276368 2.156666 9.516236 46 H 7.570006 4.027604 8.793652 2.139527 7.359037 47 H 10.825950 5.055029 13.115503 3.397024 10.980378 48 H 9.690962 5.882260 11.071106 3.398115 9.190961 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446643 1.426657 32 H 6.798888 6.118555 8.060099 7.492985 8.367613 33 H 5.703011 5.019575 6.813359 6.250726 7.053984 34 H 6.926542 6.458905 8.164593 7.770909 8.541750 35 H 6.179495 4.576007 7.105050 5.757872 6.928369 36 H 7.654760 6.269176 8.695756 7.498866 8.631329 37 H 6.517858 5.458041 7.591143 6.698833 7.673551 38 H 6.893541 5.307904 7.760125 6.386409 7.542540 39 H 8.694935 6.927790 9.576786 7.998606 9.270936 40 H 11.122723 10.214131 12.353502 11.538814 12.548567 41 H 11.112806 9.389714 12.037537 10.459826 11.744351 42 H 9.189124 8.640727 10.351823 9.866935 10.664712 43 H 2.907818 4.307816 4.240811 5.305470 5.281129 44 H 9.823832 8.506257 10.604094 9.391112 10.408761 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141610 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372357 3.318450 0.000000 34 H 9.911824 2.561017 1.772582 0.000000 35 H 8.163818 3.051389 4.246983 4.686940 0.000000 36 H 9.900565 2.502254 4.720186 4.512603 1.770709 37 H 8.970846 2.478025 4.895064 4.821553 1.768282 38 H 8.715573 4.021781 2.545520 3.482431 3.454946 39 H 10.417554 4.279212 4.488036 4.651785 3.449030 40 H 13.901897 4.516217 6.118418 4.701562 6.455082 41 H 12.882432 5.766743 6.551516 6.203976 5.486529 42 H 11.966149 4.685992 3.630042 2.540456 6.708445 43 H 6.613988 5.154432 4.596491 5.166894 5.905075 44 H 11.435217 6.842522 4.767331 5.174756 7.103106 45 H 4.570223 6.834380 5.857702 6.893406 6.666081 46 H 4.584427 5.546680 4.583400 6.002949 3.685515 47 H 2.667837 8.937481 7.673666 8.976834 8.132739 48 H 2.667356 8.015640 6.771163 8.334062 5.953158 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935818 4.793012 0.000000 39 H 3.063007 4.609911 2.380271 0.000000 40 H 4.976361 6.180885 5.966162 4.938723 0.000000 41 H 4.437155 6.202115 4.704954 2.493162 4.286208 42 H 6.206806 6.988940 4.556954 5.337495 4.234679 43 H 6.830251 5.665616 6.565847 8.234533 9.341545 44 H 7.102226 8.264603 3.738051 4.568028 6.585535 45 H 7.990464 6.771035 7.381301 9.192138 11.158455 46 H 5.410912 4.801489 4.454211 5.926763 9.462296 47 H 9.691137 8.522490 8.767268 10.625007 13.251738 48 H 7.718612 7.074498 6.512875 7.983338 11.879010 41 42 43 44 45 41 H 0.000000 42 H 6.127789 0.000000 43 H 10.392976 7.469406 0.000000 44 H 5.467088 4.156406 9.292247 0.000000 45 H 11.550017 9.156936 2.243608 10.206047 0.000000 46 H 8.379835 8.124961 4.776836 7.802316 4.282164 47 H 13.082075 11.137085 4.688178 11.499387 2.448148 48 H 10.403723 10.326783 6.323738 9.446154 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901101 0.0620183 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3312643564 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2914488893 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 971. Iteration 1 A*A^-1 deviation from orthogonality is 3.92D-15 for 1295 811. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 971. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2374 715. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000699 -0.000003222 -0.000001976 2 9 0.000000435 -0.000003354 -0.000000810 3 9 0.000000085 0.000000042 -0.000000549 4 8 -0.000000247 0.000001437 0.000000613 5 7 -0.000000499 -0.000001711 0.000002923 6 7 0.000000267 0.000000070 -0.000001457 7 7 -0.000000811 -0.000000135 0.000004151 8 7 -0.000001055 -0.000002117 0.000005079 9 7 -0.000000400 0.000004760 0.000000364 10 6 -0.000000064 -0.000000201 0.000000076 11 6 0.000000483 -0.000000737 -0.000001862 12 6 -0.000000228 -0.000001788 0.000001318 13 6 0.000000061 -0.000000231 -0.000000112 14 6 0.000000561 0.000001060 -0.000003068 15 6 0.000000370 -0.000001032 -0.000001707 16 6 0.000000267 -0.000001664 -0.000000677 17 6 -0.000000106 0.000001407 0.000000167 18 6 0.000000411 -0.000000677 -0.000001254 19 6 0.000000234 -0.000001688 -0.000000692 20 6 -0.000000073 0.000001544 -0.000000003 21 6 -0.000000512 -0.000002946 0.000003610 22 6 0.000000493 -0.000002458 -0.000001696 23 6 0.000000097 -0.000000053 -0.000000329 24 6 0.000000159 0.000000470 -0.000000984 25 6 -0.000000984 -0.000000582 0.000005041 26 6 0.000000228 -0.000000240 -0.000000995 27 6 -0.000000046 0.000002347 -0.000000578 28 6 0.000000115 0.000000856 -0.000000674 29 6 -0.000000228 0.000003444 -0.000000278 30 6 -0.000000122 0.000002685 -0.000000229 31 6 -0.000000211 0.000003884 0.000000075 32 1 0.000000613 -0.000001812 -0.000002377 33 1 -0.000000250 -0.000001643 0.000001631 34 1 0.000000073 -0.000003112 0.000000785 35 1 0.000000401 0.000002191 -0.000002579 36 1 0.000000582 0.000001340 -0.000003193 37 1 0.000000887 0.000000719 -0.000004417 38 1 -0.000000487 0.000001416 0.000001889 39 1 -0.000000286 0.000002630 0.000000475 40 1 0.000000413 -0.000002890 -0.000001017 41 1 -0.000000239 0.000002790 0.000000230 42 1 -0.000000388 -0.000004191 0.000003093 43 1 0.000000585 -0.000003448 -0.000001696 44 1 -0.000001370 0.000000469 0.000006210 45 1 0.000000377 -0.000001651 -0.000001330 46 1 -0.000000073 0.000002870 -0.000000550 47 1 0.000000124 0.000000299 -0.000000710 48 1 -0.000000342 0.000004857 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006210 RMS 0.000001818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000041 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 97 DE= 2.73D-12 DEPred=-1.58D-11 R=-1.73D-01 Trust test=-1.73D-01 RLast= 1.66D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00080 0.00244 0.00312 0.00384 0.00644 Eigenvalues --- 0.00801 0.00994 0.01303 0.01459 0.01609 Eigenvalues --- 0.01753 0.01876 0.01962 0.02122 0.02125 Eigenvalues --- 0.02180 0.02185 0.02197 0.02232 0.02234 Eigenvalues --- 0.02242 0.02246 0.02256 0.02284 0.02289 Eigenvalues --- 0.02301 0.02316 0.02320 0.02333 0.02492 Eigenvalues --- 0.02538 0.02582 0.03177 0.03538 0.03996 Eigenvalues --- 0.04943 0.05230 0.05249 0.05349 0.05600 Eigenvalues --- 0.05677 0.05748 0.06035 0.06599 0.06686 Eigenvalues --- 0.07690 0.08341 0.08642 0.09397 0.12635 Eigenvalues --- 0.14786 0.15430 0.15571 0.15985 0.15996 Eigenvalues --- 0.16001 0.16003 0.16006 0.16010 0.16019 Eigenvalues --- 0.16032 0.16056 0.16099 0.16559 0.17291 Eigenvalues --- 0.18223 0.19910 0.20696 0.21840 0.22208 Eigenvalues --- 0.22569 0.22869 0.23138 0.24001 0.24044 Eigenvalues --- 0.24300 0.24447 0.24725 0.24977 0.25093 Eigenvalues --- 0.25241 0.25872 0.26741 0.27287 0.28107 Eigenvalues --- 0.28682 0.29516 0.30109 0.30349 0.32218 Eigenvalues --- 0.32731 0.33278 0.33965 0.34760 0.34966 Eigenvalues --- 0.35001 0.35063 0.35359 0.35567 0.35921 Eigenvalues --- 0.35938 0.35968 0.36008 0.36036 0.36081 Eigenvalues --- 0.36159 0.36338 0.36471 0.36531 0.36911 Eigenvalues --- 0.37680 0.41902 0.42196 0.42584 0.43053 Eigenvalues --- 0.43576 0.44985 0.45453 0.46436 0.46856 Eigenvalues --- 0.47070 0.47470 0.47980 0.48184 0.48399 Eigenvalues --- 0.48670 0.49938 0.50000 0.51799 0.52645 Eigenvalues --- 0.53583 0.53859 0.56161 0.57377 0.62110 Eigenvalues --- 0.65433 0.66879 1.28949 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-3.36591006D-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: 0.40542 0.59458 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003016 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 -0.00000 0.00000 3.29415 R2 3.23189 -0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 -0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 -0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 -0.00000 0.00000 -0.00000 0.00000 2.53000 R10 2.44779 0.00000 -0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 -0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 -0.00000 -0.00000 0.00000 -0.00000 2.49499 R13 2.49663 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3.13806 D97 3.13968 0.00000 0.00000 -0.00000 0.00000 3.13968 D98 -0.00090 0.00000 0.00000 -0.00000 0.00000 -0.00090 D99 -0.00204 0.00000 0.00000 -0.00000 -0.00000 -0.00204 D100 3.14057 -0.00000 0.00000 -0.00000 0.00000 3.14057 D101 -3.13968 -0.00000 0.00000 0.00000 0.00000 -3.13968 D102 0.00713 -0.00000 0.00000 0.00000 0.00001 0.00713 D103 0.00222 -0.00000 0.00000 0.00000 0.00000 0.00222 D104 -3.13416 0.00000 0.00001 0.00000 0.00001 -3.13415 D105 3.14051 0.00000 -0.00000 -0.00000 -0.00000 3.14051 D106 0.00050 0.00000 -0.00000 -0.00000 -0.00000 0.00050 D107 -0.00138 0.00000 -0.00000 -0.00000 -0.00000 -0.00138 D108 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D109 -0.00166 0.00000 -0.00000 -0.00000 -0.00000 -0.00167 D110 -3.14043 0.00000 0.00000 -0.00000 0.00000 -3.14043 D111 3.13478 -0.00000 -0.00000 -0.00000 -0.00000 3.13478 D112 -0.00398 -0.00000 -0.00000 -0.00000 -0.00000 -0.00398 D113 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D114 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D115 3.13999 0.00000 0.00000 -0.00000 0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D118 -3.13994 0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13903 -0.00000 -0.00000 -0.00000 -0.00000 3.13902 D120 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D122 3.14076 -0.00000 -0.00000 0.00000 -0.00000 3.14076 D123 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 -0.00000 -0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.916688D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747127 -1.563797 2.599347 2 9 0 -3.557636 -0.956603 1.729438 3 9 0 -6.923139 -0.957265 -1.513381 4 8 0 -0.782904 0.324072 -1.209775 5 7 0 -2.191429 1.985874 0.816330 6 7 0 1.565463 -1.040967 0.233169 7 7 0 -1.983717 2.729463 -0.291382 8 7 0 -3.807478 3.454281 0.812054 9 7 0 8.668221 0.759199 -1.745492 10 6 0 -1.504156 -0.181161 -0.113057 11 6 0 -0.862874 -1.542505 0.272654 12 6 0 -1.381587 0.814052 1.060311 13 6 0 -2.968662 -0.393866 -0.487143 14 6 0 -0.774675 -2.470225 -0.935766 15 6 0 0.493705 -1.360436 0.886708 16 6 0 -3.929639 -0.773772 0.442638 17 6 0 -3.407240 -0.212319 -1.795936 18 6 0 2.658683 -0.932252 1.061398 19 6 0 -5.260514 -0.969839 0.133264 20 6 0 -4.733919 -0.398509 -2.159664 21 6 0 -3.287240 2.421201 1.450458 22 6 0 2.399399 -1.179333 2.382289 23 6 0 -5.637031 -0.774489 -1.183360 24 6 0 3.956216 -0.572929 0.480107 25 6 0 -2.977903 3.597055 -0.246095 26 6 0 5.120887 -0.526522 1.254032 27 6 0 4.038268 -0.268037 -0.882534 28 6 0 6.333157 -0.183584 0.688089 29 6 0 5.245821 0.075515 -1.460228 30 6 0 6.401968 0.119900 -0.675892 31 6 0 7.652152 0.472752 -1.265710 32 1 0 -1.515933 -1.984391 1.025795 33 1 0 -0.339392 1.116149 1.146238 34 1 0 -1.705968 0.376732 1.999338 35 1 0 -0.102079 -2.047206 -1.677545 36 1 0 -1.756512 -2.606823 -1.385838 37 1 0 -0.393730 -3.443818 -0.632923 38 1 0 -1.027707 1.259984 -1.300229 39 1 0 -2.679615 0.076276 -2.539477 40 1 0 -5.971672 -1.260244 0.890837 41 1 0 -5.066810 -0.256800 -3.176829 42 1 0 -3.654512 1.967380 2.355627 43 1 0 3.074136 -1.158240 3.220544 44 1 0 -3.100039 4.356488 -1.000030 45 1 0 5.085385 -0.764387 2.307544 46 1 0 3.139025 -0.303933 -1.478825 47 1 0 7.227474 -0.151384 1.293090 48 1 0 5.300222 0.310081 -2.513407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433555 0.000000 3 F 8.724413 4.673594 0.000000 4 O 4.518235 4.240075 6.279847 0.000000 5 N 4.941095 3.370232 6.039760 2.975000 0.000000 6 N 2.557699 5.337797 8.666821 3.075751 4.859637 7 N 5.851999 4.488654 6.283560 2.841004 1.350219 8 N 7.008562 4.512196 5.880198 4.799379 2.183541 9 N 9.328326 12.825393 15.687276 9.476291 11.224957 10 C 3.786435 2.865811 5.650541 1.406505 2.456043 11 C 2.829497 3.118852 6.345016 2.384974 3.809212 12 C 3.543193 2.884118 6.361623 2.398289 1.445177 13 C 4.970135 2.361523 4.124132 2.411467 2.822463 14 C 3.954050 4.139956 6.358167 2.807712 4.993380 15 C 1.743189 4.157720 7.805930 2.977002 4.291001 16 C 5.210343 1.351913 3.580603 3.719902 3.282783 17 C 6.197077 3.606222 3.605042 2.741977 3.624111 18 C 2.533413 6.252159 9.921765 4.310580 5.665607 19 C 6.521204 2.334039 2.340068 4.850459 4.315334 20 C 7.351730 4.101246 2.350015 4.127339 4.583238 21 C 5.785869 3.400074 5.780842 4.212658 1.338818 22 C 1.710243 5.996840 10.106200 5.028937 5.791931 23 C 7.462530 3.583495 1.340296 4.976955 4.846704 24 C 3.971303 7.626664 11.067161 5.110731 6.667387 25 C 6.971856 4.997462 6.157332 4.056984 2.084033 26 C 4.692077 8.702168 12.365382 6.453573 7.744267 27 C 4.963275 8.061903 11.001156 4.868406 6.839252 28 C 6.063137 9.975458 13.460105 7.382271 8.797247 29 C 6.277399 9.420196 12.212823 6.039043 8.009049 30 C 6.748278 10.302338 13.394780 7.207573 8.919364 31 C 8.171020 11.690736 14.647368 8.436552 10.174503 32 H 2.788262 2.391655 6.061376 3.296074 4.032763 33 H 3.236381 3.872146 7.397184 2.524853 2.072510 34 H 3.184861 2.297673 6.429433 3.339645 2.055364 35 H 4.387099 4.973713 6.909542 2.511034 5.181750 36 H 4.820561 3.958815 5.425066 3.093390 5.111904 37 H 3.909425 4.666614 7.042111 3.831607 5.900306 38 H 5.131322 4.526884 6.302201 0.971618 2.522099 39 H 6.390611 4.478994 4.486488 2.329597 3.891828 40 H 6.939266 2.573523 2.603334 5.817727 4.983280 41 H 8.299054 5.180616 2.589144 4.749585 5.407653 42 H 5.648277 2.991851 5.848648 4.864019 2.123768 43 H 2.442404 6.800328 11.063270 6.058196 6.587251 44 H 7.925022 5.990687 6.566246 4.655479 3.121625 45 H 4.420938 8.664466 12.603226 6.927705 7.920838 46 H 4.892844 7.454139 10.083411 3.980993 6.238965 47 H 6.759890 10.823925 14.448721 8.405745 9.670103 48 H 7.098052 9.902922 12.329508 6.221260 8.367811 6 7 8 9 10 6 N 0.000000 7 N 5.204610 0.000000 8 N 7.029285 2.251451 0.000000 9 N 7.589787 10.929783 13.017203 0.000000 10 C 3.206508 2.955251 4.401995 10.345356 0.000000 11 C 2.479903 4.452429 5.824904 10.010621 1.553470 12 C 3.579156 2.420420 3.594076 10.434280 1.543458 13 C 4.636365 3.280796 4.147259 11.761380 1.526422 14 C 2.980844 5.377152 6.881318 10.012648 2.539450 15 C 1.295314 4.924712 6.456566 8.845566 2.526196 16 C 5.505580 4.074070 4.245918 12.878043 2.557919 17 C 5.434307 3.597802 4.517273 12.114584 2.540626 18 C 1.375832 6.065480 7.817613 6.845012 4.390070 19 C 6.827078 4.960097 4.705838 14.160825 3.846155 20 C 6.769092 4.564898 4.953118 13.458425 3.829779 21 C 6.084170 2.197318 1.321159 12.486369 3.520833 22 C 2.309396 6.452822 7.903249 7.752071 4.739287 23 C 7.345303 5.140040 5.021099 14.398210 4.310249 24 C 2.448620 6.839867 8.752345 5.378740 5.506449 25 C 6.510231 1.320293 1.352130 12.080308 4.057653 26 C 3.734683 7.966500 9.785593 4.820146 6.773433 27 C 2.820812 6.752686 8.847768 4.820413 5.596258 28 C 4.865488 8.866543 10.774131 3.501954 7.878154 29 C 4.202281 7.789471 9.926809 3.501660 6.887884 30 C 5.056262 8.790755 10.842733 2.586243 7.931848 31 C 6.448703 9.944447 12.022052 1.159586 9.251713 32 H 3.318630 4.916726 5.905592 10.905242 2.132782 33 H 3.019158 2.715388 4.195969 9.467134 2.150700 34 H 3.978880 3.295434 3.911175 11.036025 2.194126 35 H 2.728377 5.317760 7.084803 9.208621 2.809905 36 H 4.013553 5.452101 6.765661 10.960589 2.750907 37 H 3.219044 6.383894 7.831053 10.050976 3.485432 38 H 3.790807 2.022645 4.123566 9.719058 1.926988 39 H 5.191963 3.546492 4.890372 11.396060 2.708411 40 H 7.568951 5.763609 5.188130 15.011824 4.704352 41 H 7.498669 5.171947 5.591889 13.846734 4.699460 42 H 6.387731 3.221642 2.148695 13.043336 3.915949 43 H 3.348770 7.282152 8.627444 7.722167 5.747029 44 H 7.240180 2.096561 2.144317 12.328347 4.891199 45 H 4.095043 8.302626 9.955735 5.620065 7.044254 46 H 2.439311 6.070749 8.223515 5.636788 4.841438 47 H 5.828650 9.780381 11.619051 3.483948 8.844178 48 H 4.828813 7.990405 10.192884 3.483507 7.232051 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524379 0.000000 14 C 1.526015 3.890904 3.053868 0.000000 15 C 1.500173 2.876675 3.848339 2.482303 0.000000 16 C 3.166211 3.065171 1.390071 3.838196 4.484122 17 C 3.538679 3.648952 1.392209 3.573294 4.871562 18 C 3.660040 4.401518 5.861302 4.259340 2.213818 19 C 4.436959 4.368954 2.443201 4.849405 5.816466 20 C 4.712736 4.803818 2.431764 4.633093 6.126479 21 C 4.793301 2.523224 3.432258 5.994423 5.377188 22 C 3.901907 4.474044 6.137319 4.769763 2.429245 23 C 5.049990 5.066194 2.783843 5.155515 6.497264 24 C 4.920035 5.545493 6.994396 5.290157 3.574140 25 C 5.581892 3.464106 3.998206 6.491668 6.157274 26 C 6.148229 6.642050 8.275874 6.582617 4.716052 27 C 5.194220 5.858361 7.019205 5.293098 4.109438 28 C 7.334993 7.787882 9.378125 7.641133 5.960171 29 C 6.552635 7.128892 8.285225 6.557608 5.491145 30 C 7.512740 8.004997 9.386602 7.634166 6.288138 31 C 8.884453 9.334629 10.684517 8.932043 7.696548 32 H 1.090399 2.801879 2.632333 2.152491 2.108864 33 H 2.847037 1.088493 3.444001 4.169687 2.625810 34 H 2.715827 1.085470 2.893235 4.193722 3.015670 35 H 2.153325 4.161705 3.516801 1.086999 2.720663 36 H 2.163783 4.222156 2.678459 1.088682 3.432408 37 H 2.157582 4.687468 3.994212 1.088447 2.727141 38 H 3.217930 2.428216 2.676497 3.756504 3.736843 39 H 3.718747 3.897134 2.125242 3.561650 4.885985 40 H 5.153798 5.039872 3.415774 5.639975 6.466155 41 H 5.587937 5.716724 3.414003 5.323911 6.974931 42 H 4.944826 2.859055 3.758618 6.230494 5.517226 43 H 4.933333 5.330105 7.130682 5.814599 3.485154 44 H 6.436050 4.443752 4.779768 7.212174 7.011277 45 H 6.334669 6.772650 8.533185 6.911530 4.843302 46 H 4.540588 5.304058 6.188325 4.506083 3.702656 47 H 8.272257 8.666151 10.353223 8.624338 6.853509 48 H 7.012701 7.594210 8.542584 6.864651 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619213 6.743744 0.000000 19 C 1.380356 2.780337 7.973489 0.000000 20 C 2.749484 1.388180 8.081503 2.420999 0.000000 21 C 3.411192 4.181974 6.837472 4.138595 4.803813 22 C 6.632002 7.218707 1.368586 7.986005 8.492541 23 C 2.357765 2.379759 8.595505 1.383266 1.382079 24 C 7.888501 7.715626 1.466494 9.231790 9.083901 25 C 4.525957 4.134933 7.348147 5.119644 4.765488 26 C 9.090188 9.062559 2.502832 10.451131 10.430096 27 C 8.093169 7.501533 2.474532 9.380390 8.865627 28 C 10.282682 10.052190 3.768504 11.633539 11.429613 29 C 9.409105 8.664353 3.750663 10.677783 10.015444 30 C 10.430334 9.878533 4.258800 11.741199 11.246257 31 C 11.773282 11.093269 5.685438 13.068097 12.448816 32 H 2.762544 3.831376 4.305309 3.980932 4.797667 33 H 4.117854 4.453414 3.632024 5.440119 5.703949 34 H 2.948167 4.200644 4.652242 4.234416 5.202574 35 H 4.557085 3.782183 4.045583 5.572181 4.940099 36 H 3.380220 2.937130 5.318562 4.155168 3.786874 37 H 4.559455 4.569072 4.300688 5.513003 5.517435 38 H 3.949045 2.841756 4.896188 4.994363 4.150329 39 H 3.343374 1.079620 6.517734 3.859914 2.142392 40 H 2.146494 3.859172 8.638270 1.078888 3.402966 41 H 3.828962 2.159402 8.837536 3.391557 1.079593 42 H 3.353973 4.695498 7.066776 4.018133 5.210604 43 H 7.544366 8.250338 2.210335 8.890061 9.512600 44 H 5.393430 4.647777 8.085984 5.858478 5.159874 45 H 9.205902 9.448174 2.733119 10.573898 10.793912 46 H 7.340217 6.554581 2.660498 8.578725 7.902894 47 H 11.206775 11.074426 4.640827 12.568409 12.452208 48 H 9.752091 8.752574 4.615230 10.962309 10.065348 21 22 23 24 25 21 C 0.000000 22 C 6.794853 0.000000 23 C 4.761402 8.801248 0.000000 24 C 7.897725 2.531739 9.738487 0.000000 25 C 2.087250 7.657524 5.201907 8.123924 0.000000 26 C 8.912029 3.017552 11.033366 1.399133 9.211116 27 C 8.144810 3.765026 9.693214 1.398743 8.035586 28 C 9.995907 4.397304 12.130000 2.417581 10.092659 29 C 9.315980 4.943854 10.919507 2.418359 9.028012 30 C 10.183227 5.202022 12.082837 2.792499 10.012857 31 C 11.438721 6.605202 13.347839 4.219155 11.126498 32 H 4.767297 4.221139 4.829874 5.677536 5.908266 33 H 3.238135 3.781275 6.088227 4.663578 3.880106 34 H 2.642262 4.407044 5.187305 5.938876 4.126775 35 H 6.316354 4.846942 5.700853 4.826874 6.494390 36 H 5.972331 5.788619 4.296147 6.344583 6.424868 37 H 6.863770 4.692650 5.909357 5.329434 7.510092 38 H 3.744355 5.590731 5.039703 5.600773 3.221236 39 H 4.667704 7.183085 3.362910 7.319399 4.212418 40 H 4.590467 8.503283 2.156440 9.960124 5.817957 41 H 5.634744 9.354097 2.137071 9.741052 5.273039 42 H 1.077113 6.822929 4.896188 8.239776 3.143660 43 H 7.510840 1.076284 9.768627 2.937797 8.441421 44 H 3.128142 8.504659 5.726855 8.733881 1.077067 45 H 8.999079 2.718876 11.276379 2.156665 9.516295 46 H 7.569937 4.027601 8.793627 2.139527 7.358950 47 H 10.825995 5.055031 13.115508 3.397024 10.980419 48 H 9.690902 5.882259 11.071081 3.398115 9.190879 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446643 1.426657 32 H 6.798886 6.118557 8.060097 7.492986 8.367612 33 H 5.703037 5.019541 6.813378 6.250695 7.053978 34 H 6.926565 6.458883 8.164611 7.770889 8.541748 35 H 6.179482 4.576020 7.105039 5.757883 6.928368 36 H 7.654749 6.269187 8.695747 7.498876 8.631329 37 H 6.517838 5.458067 7.591127 6.698856 7.673554 38 H 6.893552 5.307864 7.760130 6.386371 7.542524 39 H 8.694935 6.927767 9.576783 7.998582 9.270922 40 H 11.122730 10.214119 12.353507 11.538801 12.548562 41 H 11.112805 9.389694 12.037533 10.459804 11.744337 42 H 9.189161 8.640696 10.351853 9.866906 10.664712 43 H 2.907821 4.307814 4.240814 5.305468 5.281129 44 H 9.823859 8.506201 10.604112 9.391054 10.408741 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372350 3.318449 0.000000 34 H 9.911820 2.561016 1.772582 0.000000 35 H 8.163817 3.051389 4.246985 4.686940 0.000000 36 H 9.900564 2.502254 4.720186 4.512602 1.770709 37 H 8.970851 2.478025 4.895065 4.821553 1.768282 38 H 8.715555 4.021781 2.545519 3.482430 3.454948 39 H 10.417538 4.279214 4.488036 4.651785 3.449028 40 H 13.901891 4.516218 6.118419 4.701563 6.455077 41 H 12.882415 5.766745 6.551516 6.203976 5.486525 42 H 11.966146 4.685986 3.630046 2.540457 6.708439 43 H 6.613988 5.154433 4.596495 5.166903 5.905073 44 H 11.435192 6.842522 4.767330 5.174756 7.103104 45 H 4.570224 6.834375 5.857752 6.893448 6.666059 46 H 4.584428 5.546683 4.583337 6.002907 3.685546 47 H 2.667837 8.937478 7.673700 8.976863 8.132722 48 H 2.667356 8.015642 6.771115 8.334028 5.953178 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935821 4.793014 0.000000 39 H 3.063009 4.609911 2.380273 0.000000 40 H 4.976355 6.180880 5.966164 4.938723 0.000000 41 H 4.437153 6.202114 4.704956 2.493162 4.286208 42 H 6.206794 6.988933 4.556950 5.337484 4.234666 43 H 6.830250 5.665613 6.565845 8.234532 9.341552 44 H 7.102226 8.264602 3.738049 4.568026 6.585540 45 H 7.990444 6.770997 7.381328 9.192146 11.158470 46 H 5.410936 4.801540 4.454144 5.926729 9.462274 47 H 9.691121 8.522464 8.767284 10.625008 13.251748 48 H 7.718629 7.074537 6.512819 7.983304 11.878990 41 42 43 44 45 41 H 0.000000 42 H 6.127775 0.000000 43 H 10.392977 7.469423 0.000000 44 H 5.467089 4.156406 9.292250 0.000000 45 H 11.550024 9.157001 2.243616 10.206105 0.000000 46 H 8.379807 8.124901 4.776832 7.802223 4.282163 47 H 13.082075 11.137134 4.688182 11.499427 2.448149 48 H 10.403693 10.326732 6.323735 9.446063 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901097 0.0620184 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3316571417 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2918416648 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2046. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1612 988. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3427. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1295 811. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000594 -0.000003274 -0.000001950 2 9 0.000000416 -0.000003332 -0.000000814 3 9 0.000000151 0.000000051 -0.000000522 4 8 -0.000000186 0.000001330 0.000000628 5 7 -0.000000557 -0.000001801 0.000003124 6 7 0.000000286 0.000000119 -0.000001294 7 7 -0.000000729 -0.000000021 0.000003691 8 7 -0.000000782 -0.000002319 0.000005084 9 7 -0.000000466 0.000004750 0.000000417 10 6 0.000000075 -0.000000261 -0.000000036 11 6 0.000000459 -0.000000677 -0.000001827 12 6 -0.000000085 -0.000001938 0.000001316 13 6 0.000000107 -0.000000176 -0.000000087 14 6 0.000000589 0.000001035 -0.000003091 15 6 0.000000514 -0.000000988 -0.000001805 16 6 0.000000161 -0.000001743 -0.000000467 17 6 -0.000000208 0.000001434 0.000000016 18 6 0.000000318 -0.000000664 -0.000001485 19 6 0.000000228 -0.000001677 -0.000000732 20 6 -0.000000119 0.000001523 0.000000048 21 6 -0.000000837 -0.000002637 0.000003635 22 6 0.000000535 -0.000002461 -0.000001678 23 6 0.000000089 -0.000000027 -0.000000419 24 6 0.000000184 0.000000472 -0.000000956 25 6 -0.000001184 -0.000000517 0.000005296 26 6 0.000000123 -0.000000218 -0.000001018 27 6 -0.000000051 0.000002271 -0.000000526 28 6 0.000000053 0.000000847 -0.000000458 29 6 -0.000000354 0.000003383 -0.000000334 30 6 -0.000000233 0.000002684 -0.000000270 31 6 0.000000075 0.000003946 -0.000000094 32 1 0.000000606 -0.000001803 -0.000002374 33 1 -0.000000213 -0.000001611 0.000001652 34 1 0.000000011 -0.000003155 0.000000823 35 1 0.000000402 0.000002196 -0.000002584 36 1 0.000000581 0.000001340 -0.000003186 37 1 0.000000886 0.000000736 -0.000004419 38 1 -0.000000535 0.000001451 0.000001919 39 1 -0.000000259 0.000002629 0.000000476 40 1 0.000000419 -0.000002890 -0.000001014 41 1 -0.000000226 0.000002791 0.000000254 42 1 -0.000000341 -0.000004185 0.000003048 43 1 0.000000595 -0.000003428 -0.000001658 44 1 -0.000001326 0.000000412 0.000006224 45 1 0.000000405 -0.000001592 -0.000001352 46 1 -0.000000034 0.000002823 -0.000000552 47 1 0.000000173 0.000000363 -0.000000690 48 1 -0.000000308 0.000004812 0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006224 RMS 0.000001817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000319 RMS 0.000000064 Search for a local minimum. Step number 98 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 98 DE= -2.23D-11 DEPred=-1.92D-11 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00083 0.00215 0.00306 0.00391 0.00640 Eigenvalues --- 0.00796 0.00990 0.01283 0.01464 0.01609 Eigenvalues --- 0.01743 0.01875 0.01964 0.02122 0.02126 Eigenvalues --- 0.02180 0.02183 0.02198 0.02229 0.02236 Eigenvalues --- 0.02245 0.02246 0.02256 0.02285 0.02288 Eigenvalues --- 0.02304 0.02316 0.02321 0.02334 0.02483 Eigenvalues --- 0.02539 0.02591 0.03171 0.03532 0.03999 Eigenvalues --- 0.04939 0.05221 0.05253 0.05407 0.05599 Eigenvalues --- 0.05675 0.05749 0.06028 0.06591 0.06738 Eigenvalues --- 0.07714 0.08333 0.08594 0.09408 0.12617 Eigenvalues --- 0.14664 0.15450 0.15584 0.15990 0.15993 Eigenvalues --- 0.16001 0.16002 0.16005 0.16010 0.16018 Eigenvalues --- 0.16029 0.16054 0.16096 0.16524 0.17277 Eigenvalues --- 0.18246 0.20050 0.20892 0.21906 0.22219 Eigenvalues --- 0.22587 0.22911 0.23130 0.23961 0.24095 Eigenvalues --- 0.24396 0.24423 0.24726 0.24976 0.25100 Eigenvalues --- 0.25238 0.25870 0.26763 0.27290 0.28125 Eigenvalues --- 0.28725 0.29525 0.30121 0.30530 0.32292 Eigenvalues --- 0.32758 0.33327 0.34055 0.34773 0.34964 Eigenvalues --- 0.35002 0.35062 0.35359 0.35574 0.35915 Eigenvalues --- 0.35939 0.35962 0.36007 0.36034 0.36081 Eigenvalues --- 0.36156 0.36332 0.36470 0.36531 0.36940 Eigenvalues --- 0.37677 0.41827 0.42192 0.42568 0.43056 Eigenvalues --- 0.43583 0.44987 0.45552 0.46426 0.46917 Eigenvalues --- 0.47150 0.47490 0.48010 0.48230 0.48409 Eigenvalues --- 0.48614 0.49886 0.50057 0.51723 0.52841 Eigenvalues --- 0.53537 0.53909 0.56190 0.57407 0.62265 Eigenvalues --- 0.65410 0.66980 1.28860 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-8.36198478D-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: 0.19421 0.80579 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003125 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 -0.00000 0.00000 0.00000 3.29415 R2 3.23189 0.00000 -0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 0.00000 -0.00000 0.00000 0.00000 2.55474 R4 2.53279 -0.00000 -0.00000 0.00000 0.00000 2.53279 R5 2.65791 -0.00000 -0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 -0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 0.00000 -0.00000 0.00000 0.00000 2.53000 R10 2.44779 -0.00000 -0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 -0.00000 -0.00000 0.00000 0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 -0.00000 -0.00000 0.00000 0.00000 2.93563 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 0.00000 -0.00000 0.00000 0.00000 2.63089 R26 2.05413 -0.00000 -0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 0.00000 -0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 -0.00000 0.00000 -0.00000 2.05687 R29 2.60849 0.00000 -0.00000 0.00000 0.00000 2.60849 R30 2.62328 -0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 0.00000 0.00000 -0.00000 0.00000 2.04019 R32 2.58625 0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 -0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 -0.00000 -0.00000 0.00000 0.00000 2.61175 R37 2.04014 -0.00000 -0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 -0.00000 -0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 -0.00000 0.00000 0.00000 2.03388 R40 2.64398 -0.00000 0.00000 -0.00000 0.00000 2.64398 R41 2.64324 -0.00000 -0.00000 0.00000 -0.00000 2.64324 R42 2.03536 -0.00000 -0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 0.00000 -0.00000 0.00000 -0.00000 2.60994 R44 2.04206 -0.00000 -0.00000 0.00000 -0.00000 2.04206 R45 2.61161 0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 -0.00000 -0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 0.00000 0.00000 0.00000 0.00000 2.64378 R48 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 0.00000 -0.00000 0.00000 0.00000 2.64145 R50 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R51 2.69599 0.00000 -0.00000 0.00000 0.00000 2.69599 A1 1.56033 -0.00000 -0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 -0.00000 -0.00000 0.00000 0.00000 1.86440 A3 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A4 1.91285 -0.00000 0.00000 -0.00000 -0.00000 1.91285 A5 2.26836 -0.00000 0.00000 -0.00000 0.00000 2.26836 A6 1.95327 0.00000 -0.00000 0.00000 0.00000 1.95327 A7 1.79047 -0.00000 -0.00000 0.00000 0.00000 1.79047 A8 1.79172 0.00000 0.00000 -0.00000 -0.00000 1.79172 A9 1.87204 0.00000 -0.00000 -0.00000 -0.00000 1.87203 A10 1.89699 0.00000 0.00000 0.00000 0.00000 1.89699 A11 1.92939 -0.00000 0.00000 0.00000 0.00000 1.92939 A12 1.92145 -0.00000 -0.00000 0.00000 0.00000 1.92145 A13 1.91219 0.00000 0.00000 0.00000 0.00000 1.91219 A14 1.93088 0.00000 -0.00000 -0.00000 -0.00000 1.93088 A15 1.93906 0.00000 0.00000 -0.00000 -0.00000 1.93906 A16 1.94826 -0.00000 0.00000 -0.00000 -0.00000 1.94826 A17 1.85396 -0.00000 -0.00000 0.00000 0.00000 1.85396 A18 1.92373 0.00000 0.00000 0.00000 0.00000 1.92373 A19 1.91261 -0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.88394 0.00000 -0.00000 0.00000 0.00000 1.88394 A21 1.92835 0.00000 0.00000 -0.00000 -0.00000 1.92835 A22 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A23 1.88101 -0.00000 -0.00000 0.00000 -0.00000 1.88101 A24 1.89125 -0.00000 0.00000 0.00000 0.00000 1.89125 A25 1.95427 -0.00000 -0.00000 0.00000 0.00000 1.95427 A26 1.90673 0.00000 -0.00000 0.00000 -0.00000 1.90673 A27 2.13819 0.00000 -0.00000 -0.00000 -0.00000 2.13819 A28 2.11118 -0.00000 -0.00000 0.00000 0.00000 2.11118 A29 2.03382 -0.00000 0.00000 -0.00000 -0.00000 2.03382 A30 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A31 1.93000 -0.00000 -0.00000 0.00000 -0.00000 1.93000 A32 1.92164 0.00000 0.00000 -0.00000 -0.00000 1.92164 A33 1.90154 -0.00000 -0.00000 0.00000 0.00000 1.90154 A34 1.89801 0.00000 0.00000 -0.00000 -0.00000 1.89801 A35 1.89487 0.00000 0.00000 -0.00000 -0.00000 1.89487 A36 1.98688 0.00000 0.00000 -0.00000 -0.00000 1.98688 A37 2.11701 -0.00000 -0.00000 0.00000 0.00000 2.11701 A38 2.17928 -0.00000 0.00000 -0.00000 0.00000 2.17928 A39 2.07532 0.00000 0.00000 -0.00000 0.00000 2.07532 A40 2.04815 0.00000 -0.00000 -0.00000 -0.00000 2.04815 A41 2.15969 -0.00000 -0.00000 0.00000 0.00000 2.15969 A42 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A43 2.06007 -0.00000 0.00000 0.00000 0.00000 2.06007 A44 2.09382 0.00000 -0.00000 0.00000 -0.00000 2.09382 A45 2.00006 -0.00000 -0.00000 -0.00000 -0.00000 2.00006 A46 2.07577 0.00000 0.00000 0.00000 0.00000 2.07577 A47 2.20735 -0.00000 -0.00000 0.00000 -0.00000 2.20735 A48 2.04396 0.00000 0.00000 -0.00000 -0.00000 2.04396 A49 2.11342 -0.00000 -0.00000 -0.00000 -0.00000 2.11342 A50 2.12580 0.00000 -0.00000 0.00000 0.00000 2.12580 A51 2.06677 0.00000 -0.00000 0.00000 0.00000 2.06677 A52 2.12228 -0.00000 0.00000 -0.00000 -0.00000 2.12228 A53 2.09413 0.00000 0.00000 -0.00000 -0.00000 2.09413 A54 1.92590 0.00000 -0.00000 0.00000 0.00000 1.92590 A55 2.14138 -0.00000 0.00000 -0.00000 -0.00000 2.14138 A56 2.21589 0.00000 -0.00000 0.00000 -0.00000 2.21589 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10740 -0.00000 -0.00000 -0.00000 -0.00000 2.10740 A59 2.25156 0.00000 0.00000 0.00000 0.00000 2.25156 A60 2.06724 -0.00000 -0.00000 0.00000 0.00000 2.06724 A61 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A62 2.13285 0.00000 -0.00000 0.00000 0.00000 2.13285 A63 2.12396 -0.00000 -0.00000 -0.00000 -0.00000 2.12396 A64 2.08456 -0.00000 0.00000 0.00000 0.00000 2.08457 A65 2.07466 0.00000 -0.00000 0.00000 -0.00000 2.07466 A66 2.00363 0.00000 0.00000 0.00000 0.00000 2.00363 A67 2.12317 -0.00000 -0.00000 0.00000 0.00000 2.12317 A68 2.15637 -0.00000 0.00000 -0.00000 -0.00000 2.15637 A69 2.10857 0.00000 0.00000 -0.00000 0.00000 2.10857 A70 2.09974 0.00000 0.00000 -0.00000 0.00000 2.09974 A71 2.07486 -0.00000 -0.00000 0.00000 -0.00000 2.07486 A72 2.10908 0.00000 0.00000 0.00000 0.00000 2.10908 A73 2.07370 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-0.00000 -0.00000 -0.00000 -3.14101 D115 3.13999 0.00000 -0.00000 0.00000 0.00000 3.13999 D116 -0.00103 0.00000 -0.00000 0.00000 -0.00000 -0.00103 D117 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D118 -3.13993 0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13902 0.00000 0.00000 -0.00000 0.00000 3.13903 D120 -0.00116 0.00000 0.00000 -0.00000 0.00000 -0.00116 D121 0.00057 0.00000 -0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D124 -0.00141 0.00000 0.00000 -0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.387690D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747129 -1.563764 2.599349 2 9 0 -3.557640 -0.956632 1.729428 3 9 0 -6.923130 -0.957276 -1.513404 4 8 0 -0.782904 0.324096 -1.209758 5 7 0 -2.191450 1.985874 0.816350 6 7 0 1.565468 -1.040962 0.233166 7 7 0 -1.983730 2.729475 -0.291351 8 7 0 -3.807512 3.454266 0.812068 9 7 0 8.668240 0.759143 -1.745508 10 6 0 -1.504159 -0.181151 -0.113048 11 6 0 -0.862870 -1.542493 0.272654 12 6 0 -1.381603 0.814054 1.060328 13 6 0 -2.968662 -0.393862 -0.487143 14 6 0 -0.774668 -2.470206 -0.935771 15 6 0 0.493709 -1.360422 0.886708 16 6 0 -3.929639 -0.773787 0.442629 17 6 0 -3.407236 -0.212300 -1.795935 18 6 0 2.658689 -0.932239 1.061395 19 6 0 -5.260511 -0.969861 0.133248 20 6 0 -4.733913 -0.398494 -2.159670 21 6 0 -3.287274 2.421185 1.450469 22 6 0 2.399402 -1.179305 2.382288 23 6 0 -5.637025 -0.774495 -1.183375 24 6 0 3.956223 -0.572928 0.480101 25 6 0 -2.977925 3.597058 -0.246068 26 6 0 5.120888 -0.526486 1.254035 27 6 0 4.038285 -0.268085 -0.882550 28 6 0 6.333161 -0.183562 0.688088 29 6 0 5.245841 0.075453 -1.460247 30 6 0 6.401981 0.119872 -0.675903 31 6 0 7.652169 0.472709 -1.265724 32 1 0 -1.515925 -1.984388 1.025793 33 1 0 -0.339411 1.116157 1.146264 34 1 0 -1.705988 0.376725 1.999350 35 1 0 -0.102076 -2.047179 -1.677550 36 1 0 -1.756505 -2.606808 -1.385842 37 1 0 -0.393716 -3.443798 -0.632935 38 1 0 -1.027710 1.260008 -1.300205 39 1 0 -2.679611 0.076312 -2.539469 40 1 0 -5.971670 -1.260281 0.890815 41 1 0 -5.066801 -0.256774 -3.176834 42 1 0 -3.654552 1.967351 2.355628 43 1 0 3.074139 -1.158206 3.220544 44 1 0 -3.100058 4.356497 -0.999998 45 1 0 5.085379 -0.764311 2.307554 46 1 0 3.139047 -0.304007 -1.478847 47 1 0 7.227472 -0.151335 1.293096 48 1 0 5.300249 0.309980 -2.513434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433555 0.000000 3 F 8.724416 4.673594 0.000000 4 O 4.518221 4.240075 6.279848 0.000000 5 N 4.941079 3.370241 6.039758 2.974999 0.000000 6 N 2.557699 5.337804 8.666822 3.075755 4.859657 7 N 5.851978 4.488666 6.283567 2.841004 1.350219 8 N 7.008549 4.512206 5.880187 4.799374 2.183541 9 N 9.328327 12.825413 15.687281 9.476309 11.225010 10 C 3.786425 2.865811 5.650541 1.406505 2.456043 11 C 2.829498 3.118847 6.345017 2.384973 3.809213 12 C 3.543178 2.884122 6.361621 2.398289 1.445178 13 C 4.970132 2.361524 4.124132 2.411467 2.822463 14 C 3.954058 4.139943 6.358161 2.807714 4.993380 15 C 1.743190 4.157722 7.805932 2.976997 4.291005 16 C 5.210343 1.351913 3.580603 3.719902 3.282788 17 C 6.197074 3.606222 3.605042 2.741977 3.624105 18 C 2.533414 6.252168 9.921767 4.310578 5.665622 19 C 6.521206 2.334039 2.340068 4.850459 4.315337 20 C 7.351730 4.101246 2.350015 4.127340 4.583233 21 C 5.785858 3.400083 5.780829 4.212654 1.338818 22 C 1.710243 5.996846 10.106202 5.028925 5.791929 23 C 7.462531 3.583495 1.340296 4.976956 4.846703 24 C 3.971303 7.626676 11.067164 5.110734 6.667414 25 C 6.971837 4.997475 6.157333 4.056981 2.084033 26 C 4.692076 8.702176 12.365381 6.453567 7.744275 27 C 4.963276 8.061923 11.001163 4.868430 6.839311 28 C 6.063137 9.975468 13.460106 7.382271 8.797266 29 C 6.277400 9.420217 12.212830 6.039067 8.009113 30 C 6.748278 10.302356 13.394784 7.207585 8.919408 31 C 8.171021 11.690755 14.647373 8.436568 10.174553 32 H 2.788264 2.391649 6.061382 3.296075 4.032763 33 H 3.236356 3.872148 7.397183 2.524854 2.072510 34 H 3.184852 2.297676 6.429430 3.339645 2.055364 35 H 4.387107 4.973702 6.909530 2.511036 5.181750 36 H 4.820567 3.958797 5.425057 3.093396 5.111903 37 H 3.909440 4.666602 7.042107 3.831608 5.900306 38 H 5.131303 4.526888 6.302204 0.971618 2.522097 39 H 6.390606 4.478994 4.486488 2.329597 3.891818 40 H 6.939270 2.573523 2.603335 5.817727 4.983286 41 H 8.299054 5.180616 2.589144 4.749586 5.407645 42 H 5.648272 2.991855 5.848629 4.864014 2.123768 43 H 2.442403 6.800334 11.063273 6.058183 6.587246 44 H 7.925001 5.990700 6.566251 4.655476 3.121625 45 H 4.420937 8.664467 12.603224 6.927689 7.920823 46 H 4.892846 7.454164 10.083420 3.981033 6.239045 47 H 6.759889 10.823933 14.448720 8.405739 9.670110 48 H 7.098054 9.902948 12.329517 6.221296 8.367893 6 7 8 9 10 6 N 0.000000 7 N 5.204625 0.000000 8 N 7.029304 2.251451 0.000000 9 N 7.589789 10.929833 13.017268 0.000000 10 C 3.206517 2.955254 4.401992 10.345375 0.000000 11 C 2.479903 4.452431 5.824902 10.010623 1.553471 12 C 3.579177 2.420420 3.594076 10.434322 1.543458 13 C 4.636369 3.280802 4.147253 11.761394 1.526422 14 C 2.980837 5.377155 6.881312 10.012636 2.539449 15 C 1.295314 4.924712 6.456569 8.845568 2.526196 16 C 5.505585 4.074081 4.245919 12.878058 2.557919 17 C 5.434309 3.597802 4.517256 12.114593 2.540626 18 C 1.375833 6.065487 7.817630 6.845012 4.390074 19 C 6.827081 4.960107 4.705837 14.160837 3.846155 20 C 6.769094 4.564900 4.953100 13.458431 3.829779 21 C 6.084192 2.197318 1.321159 12.486431 3.520829 22 C 2.309396 6.452810 7.903250 7.752071 4.739283 23 C 7.345305 5.140047 5.021089 14.398217 4.310249 24 C 2.448620 6.839887 8.752375 5.378741 5.506458 25 C 6.510247 1.320293 1.352130 12.080366 4.057653 26 C 3.734684 7.966498 9.785604 4.820146 6.773434 27 C 2.820812 6.752744 8.847833 4.820413 5.596282 28 C 4.865489 8.866553 10.774155 3.501954 7.878160 29 C 4.202281 7.789535 9.926882 3.501660 6.887908 30 C 5.056263 8.790794 10.842785 2.586243 7.931864 31 C 6.448705 9.944493 12.022112 1.159586 9.251731 32 H 3.318629 4.916728 5.905591 10.905242 2.132783 33 H 3.019184 2.715386 4.195970 9.467185 2.150701 34 H 3.978903 3.295434 3.911176 11.036069 2.194126 35 H 2.728372 5.317762 7.084797 9.208611 2.809904 36 H 4.013548 5.452106 6.765652 10.960579 2.750908 37 H 3.219030 6.383896 7.831049 10.050949 3.485432 38 H 3.790813 2.022645 4.123561 9.719085 1.926988 39 H 5.191965 3.546486 4.890351 11.396068 2.708412 40 H 7.568954 5.763622 5.188134 15.011837 4.704352 41 H 7.498669 5.171945 5.591865 13.846737 4.699460 42 H 6.387755 3.221642 2.148695 13.043401 3.915944 43 H 3.348770 7.282136 8.627443 7.722167 5.747024 44 H 7.240193 2.096561 2.144317 12.328406 4.891199 45 H 4.095045 8.302600 9.955721 5.620064 7.044246 46 H 2.439312 6.070833 8.223599 5.636788 4.841473 47 H 5.828651 9.780377 11.619062 3.483948 8.844179 48 H 4.828814 7.990492 10.192978 3.483508 7.232083 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053864 0.000000 15 C 1.500173 2.876679 3.848340 2.482304 0.000000 16 C 3.166208 3.065172 1.390071 3.838186 4.484123 17 C 3.538682 3.648948 1.392209 3.573295 4.871563 18 C 3.660041 4.401534 5.861305 4.259337 2.213818 19 C 4.436958 4.368954 2.443201 4.849395 5.816468 20 C 4.712739 4.803815 2.431764 4.633092 6.126480 21 C 4.793300 2.523224 3.432250 5.994417 5.377193 22 C 3.901907 4.474043 6.137318 4.769766 2.429245 23 C 5.049990 5.066193 2.783843 5.155508 6.497265 24 C 4.920035 5.545518 6.994402 5.290150 3.574140 25 C 5.581892 3.464106 3.998206 6.491666 6.157275 26 C 6.148230 6.642060 8.275875 6.582618 4.716053 27 C 5.194221 5.858411 7.019221 5.293079 4.109439 28 C 7.334994 7.787900 9.378129 7.641131 5.960171 29 C 6.552636 7.128944 8.285242 6.557589 5.491146 30 C 7.512741 8.005034 9.386613 7.634155 6.288139 31 C 8.884454 9.334670 10.684530 8.932031 7.696549 32 H 1.090399 2.801877 2.632336 2.152491 2.108864 33 H 2.847038 1.088493 3.444000 4.169690 2.625814 34 H 2.715829 1.085470 2.893233 4.193723 3.015679 35 H 2.153325 4.161708 3.516794 1.086999 2.720664 36 H 2.163783 4.222155 2.678454 1.088682 3.432408 37 H 2.157582 4.687469 3.994210 1.088447 2.727141 38 H 3.217930 2.428215 2.676499 3.756506 3.736838 39 H 3.718752 3.897130 2.125242 3.561658 4.885985 40 H 5.153796 5.039873 3.415774 5.639962 6.466157 41 H 5.587941 5.716720 3.414003 5.323913 6.974933 42 H 4.944824 2.859055 3.758607 6.230487 5.517234 43 H 4.933332 5.330101 7.130681 5.814603 3.485154 44 H 6.436050 4.443752 4.779770 7.212173 7.011275 45 H 6.334671 6.772641 8.533179 6.911540 4.843303 46 H 4.540589 5.304126 6.188349 4.506053 3.702658 47 H 8.272258 8.666160 10.353223 8.624340 6.853510 48 H 7.012701 7.594275 8.542607 6.864624 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619218 6.743744 0.000000 19 C 1.380356 2.780337 7.973494 0.000000 20 C 2.749484 1.388180 8.081503 2.420999 0.000000 21 C 3.411190 4.181957 6.837492 4.138590 4.803796 22 C 6.632005 7.218704 1.368586 7.986008 8.492540 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888509 7.715628 1.466494 9.231796 9.083902 25 C 4.525964 4.134925 7.348157 5.119652 4.765480 26 C 9.090191 9.062556 2.502832 10.451133 10.430093 27 C 8.093185 7.501544 2.474532 9.380402 8.865635 28 C 10.282688 10.052190 3.768504 11.633544 11.429612 29 C 9.409122 8.664365 3.750664 10.677797 10.015453 30 C 10.430346 9.878540 4.258801 11.741208 11.246261 31 C 11.773296 11.093277 5.685438 13.068108 12.448821 32 H 2.762544 3.831384 4.305309 3.980933 4.797674 33 H 4.117855 4.453412 3.632042 5.440120 5.703947 34 H 2.948166 4.200641 4.652263 4.234415 5.202571 35 H 4.557074 3.782179 4.045582 5.572168 4.940092 36 H 3.380205 2.937134 5.318560 4.155153 3.786874 37 H 4.559447 4.569076 4.300681 5.512994 5.517437 38 H 3.949049 2.841757 4.896187 4.994367 4.150331 39 H 3.343374 1.079620 6.517733 3.859914 2.142392 40 H 2.146494 3.859172 8.638276 1.078888 3.402966 41 H 3.828962 2.159402 8.837535 3.391557 1.079593 42 H 3.353965 4.695479 7.066801 4.018121 5.210582 43 H 7.544369 8.250334 2.210335 8.890066 9.512599 44 H 5.393440 4.647771 8.085990 5.858489 5.159870 45 H 9.205900 9.448166 2.733119 10.573898 10.793906 46 H 7.340238 6.554599 2.660499 8.578741 7.902907 47 H 11.206778 11.074423 4.640827 12.568411 12.452205 48 H 9.752112 8.752592 4.615231 10.962325 10.065360 21 22 23 24 25 21 C 0.000000 22 C 6.794859 0.000000 23 C 4.761390 8.801250 0.000000 24 C 7.897758 2.531738 9.738491 0.000000 25 C 2.087250 7.657516 5.201907 8.123947 0.000000 26 C 8.912044 3.017550 11.033366 1.399133 9.211118 27 C 8.144873 3.765027 9.693223 1.398743 8.035648 28 C 9.995934 4.397303 12.130001 2.417581 10.092673 29 C 9.316049 4.943855 10.919517 2.418359 9.028081 30 C 10.183279 5.202022 12.082843 2.792499 10.012903 31 C 11.438779 6.605202 13.347845 4.219156 11.126551 32 H 4.767295 4.221140 4.829879 5.677535 5.908267 33 H 3.238137 3.781270 6.088227 4.663609 3.880105 34 H 2.642262 4.407051 5.187302 5.938905 4.126775 35 H 6.316348 4.846946 5.700841 4.826869 6.494387 36 H 5.972321 5.788621 4.296138 6.344578 6.424866 37 H 6.863766 4.692655 5.909353 5.329420 7.510091 38 H 3.744351 5.590716 5.039706 5.600780 3.221233 39 H 4.667686 7.183080 3.362910 7.319399 4.212402 40 H 4.590467 8.503288 2.156440 9.960131 5.817969 41 H 5.634724 9.354095 2.137071 9.741052 5.273027 42 H 1.077113 6.822941 4.896169 8.239813 3.143660 43 H 7.510844 1.076284 9.768629 2.937797 8.441411 44 H 3.128142 8.504648 5.726859 8.733901 1.077067 45 H 8.999072 2.718874 11.276375 2.156665 9.516270 46 H 7.570017 4.027603 8.793640 2.139527 7.359035 47 H 10.826010 5.055029 13.115507 3.397024 10.980419 48 H 9.690988 5.882260 11.071093 3.398115 9.190973 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798886 6.118555 8.060097 7.492984 8.367611 33 H 5.703047 5.019604 6.813399 6.250760 7.054023 34 H 6.926580 6.458931 8.164634 7.770939 8.541786 35 H 6.179486 4.576002 7.105040 5.757864 6.928359 36 H 7.654751 6.269172 8.695746 7.498860 8.631320 37 H 6.517838 5.458030 7.591121 6.698819 7.673531 38 H 6.893545 5.307901 7.760131 6.386410 7.542545 39 H 8.694930 6.927778 9.576780 7.998594 9.270927 40 H 11.122735 10.214131 12.353513 11.538814 12.548573 41 H 11.112800 9.389699 12.037529 10.459810 11.744338 42 H 9.189183 8.640759 10.351885 9.866974 10.664766 43 H 2.907819 4.307815 4.240812 5.305469 5.281129 44 H 9.823856 8.506262 10.604121 9.391123 10.408784 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141610 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372398 3.318445 0.000000 34 H 9.911862 2.561014 1.772582 0.000000 35 H 8.163807 3.051389 4.246993 4.686943 0.000000 36 H 9.900555 2.502253 4.720189 4.512598 1.770709 37 H 8.970825 2.478026 4.895068 4.821554 1.768281 38 H 8.715580 4.021782 2.545518 3.482429 3.454949 39 H 10.417544 4.279222 4.488033 4.651781 3.449029 40 H 13.901903 4.516217 6.118420 4.701562 6.455063 41 H 12.882417 5.766754 6.551514 6.203972 5.486519 42 H 11.966206 4.685983 3.630049 2.540458 6.708432 43 H 6.613988 5.154434 4.596486 5.166908 5.905077 44 H 11.435244 6.842524 4.767328 5.174757 7.103101 45 H 4.570224 6.834377 5.857739 6.893447 6.666071 46 H 4.584428 5.546681 4.583421 6.002967 3.685514 47 H 2.667837 8.937479 7.673709 8.976878 8.132726 48 H 2.667356 8.015640 6.771194 8.334088 5.953152 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935828 4.793015 0.000000 39 H 3.063023 4.609920 2.380271 0.000000 40 H 4.976336 6.180869 5.966168 4.938723 0.000000 41 H 4.437158 6.202118 4.704956 2.493162 4.286208 42 H 6.206780 6.988928 4.556945 5.337464 4.234658 43 H 6.830253 5.665620 6.565828 8.234526 9.341559 44 H 7.102227 8.264601 3.738047 4.568012 6.585555 45 H 7.990453 6.771012 7.381305 9.192135 11.158471 46 H 5.410912 4.801486 4.454203 5.926748 9.462290 47 H 9.691124 8.522465 8.767276 10.625002 13.251753 48 H 7.718606 7.074487 6.512875 7.983322 11.879006 41 42 43 44 45 41 H 0.000000 42 H 6.127750 0.000000 43 H 10.392975 7.469436 0.000000 44 H 5.467079 4.156406 9.292235 0.000000 45 H 11.550016 9.157002 2.243611 10.206075 0.000000 46 H 8.379817 8.124978 4.776834 7.802309 4.282164 47 H 13.082069 11.137157 4.688179 11.499422 2.448148 48 H 10.403702 10.326815 6.323736 9.446160 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901103 0.0620181 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3309347335 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2911192535 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3128. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3633 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3128. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 2251 2034. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000626 -0.000003251 -0.000002096 2 9 0.000000351 -0.000003291 -0.000000847 3 9 0.000000112 0.000000040 -0.000000520 4 8 -0.000000225 0.000001399 0.000000662 5 7 -0.000000460 -0.000001642 0.000002811 6 7 0.000000371 0.000000193 -0.000001444 7 7 -0.000000911 -0.000000370 0.000004037 8 7 -0.000001001 -0.000002061 0.000005048 9 7 -0.000000439 0.000004782 0.000000379 10 6 0.000000005 -0.000000306 0.000000013 11 6 0.000000392 -0.000000541 -0.000001862 12 6 -0.000000194 -0.000001657 0.000001365 13 6 -0.000000025 -0.000000207 -0.000000181 14 6 0.000000600 0.000000966 -0.000003111 15 6 0.000000394 -0.000001114 -0.000001616 16 6 0.000000242 -0.000001725 -0.000000542 17 6 -0.000000077 0.000001409 0.000000246 18 6 0.000000267 -0.000000700 -0.000001306 19 6 0.000000342 -0.000001668 -0.000000629 20 6 -0.000000116 0.000001519 0.000000020 21 6 -0.000000436 -0.000003008 0.000003687 22 6 0.000000551 -0.000002507 -0.000001622 23 6 0.000000050 -0.000000009 -0.000000488 24 6 0.000000236 0.000000495 -0.000000967 25 6 -0.000001023 -0.000000496 0.000005202 26 6 0.000000243 -0.000000232 -0.000001041 27 6 -0.000000046 0.000002311 -0.000000596 28 6 0.000000049 0.000000848 -0.000000628 29 6 -0.000000196 0.000003425 -0.000000232 30 6 -0.000000166 0.000002707 -0.000000257 31 6 -0.000000164 0.000003853 0.000000062 32 1 0.000000637 -0.000001795 -0.000002375 33 1 -0.000000263 -0.000001636 0.000001661 34 1 0.000000050 -0.000003190 0.000000773 35 1 0.000000413 0.000002213 -0.000002595 36 1 0.000000602 0.000001347 -0.000003172 37 1 0.000000897 0.000000728 -0.000004416 38 1 -0.000000487 0.000001413 0.000001891 39 1 -0.000000282 0.000002603 0.000000473 40 1 0.000000389 -0.000002885 -0.000001021 41 1 -0.000000243 0.000002783 0.000000237 42 1 -0.000000408 -0.000004183 0.000003084 43 1 0.000000579 -0.000003421 -0.000001721 44 1 -0.000001356 0.000000463 0.000006188 45 1 0.000000393 -0.000001642 -0.000001354 46 1 -0.000000089 0.000002863 -0.000000546 47 1 0.000000147 0.000000314 -0.000000726 48 1 -0.000000329 0.000004865 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006188 RMS 0.000001818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000030 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 99 DE= -2.32D-11 DEPred=-3.39D-11 R= 6.85D-01 Trust test= 6.85D-01 RLast= 7.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00078 0.00264 0.00331 0.00372 0.00652 Eigenvalues --- 0.00794 0.00990 0.01272 0.01456 0.01609 Eigenvalues --- 0.01743 0.01875 0.01965 0.02122 0.02126 Eigenvalues --- 0.02174 0.02181 0.02194 0.02230 0.02234 Eigenvalues --- 0.02243 0.02246 0.02256 0.02284 0.02290 Eigenvalues --- 0.02301 0.02316 0.02320 0.02333 0.02486 Eigenvalues --- 0.02537 0.02581 0.03188 0.03538 0.03949 Eigenvalues --- 0.04929 0.05242 0.05256 0.05359 0.05595 Eigenvalues --- 0.05672 0.05748 0.06039 0.06599 0.06681 Eigenvalues --- 0.07695 0.08281 0.08611 0.09383 0.12609 Eigenvalues --- 0.14474 0.15431 0.15578 0.15987 0.15994 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16019 Eigenvalues --- 0.16041 0.16057 0.16098 0.16538 0.17292 Eigenvalues --- 0.18060 0.20024 0.20512 0.21805 0.22215 Eigenvalues --- 0.22359 0.22842 0.23147 0.23849 0.24101 Eigenvalues --- 0.24258 0.24455 0.24737 0.24975 0.25087 Eigenvalues --- 0.25232 0.25875 0.26747 0.26994 0.27944 Eigenvalues --- 0.28697 0.29476 0.29903 0.30344 0.31914 Eigenvalues --- 0.32714 0.33301 0.33948 0.34775 0.34965 Eigenvalues --- 0.35002 0.35056 0.35363 0.35551 0.35905 Eigenvalues --- 0.35938 0.35955 0.36002 0.36036 0.36081 Eigenvalues --- 0.36159 0.36329 0.36476 0.36517 0.36887 Eigenvalues --- 0.37743 0.41789 0.42143 0.42570 0.43050 Eigenvalues --- 0.43569 0.44637 0.45400 0.46389 0.46845 Eigenvalues --- 0.47103 0.47472 0.48018 0.48192 0.48399 Eigenvalues --- 0.48622 0.49915 0.49997 0.51656 0.52589 Eigenvalues --- 0.53576 0.53852 0.56228 0.57328 0.61444 Eigenvalues --- 0.65443 0.66586 1.28842 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-1.71611057D-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: 0.77905 0.22095 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001566 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 -0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 -0.00000 -0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 -0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 -0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 -0.00000 -0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 -0.00000 -0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 0.00000 -0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 -0.00000 -0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 -0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 -0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 -0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 -0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 -0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13903 -0.00000 -0.00000 0.00000 -0.00000 3.13903 D120 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D122 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 -0.00000 -0.00000 0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.954187D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747127 -1.563787 2.599344 2 9 0 -3.557637 -0.956615 1.729433 3 9 0 -6.923137 -0.957268 -1.513388 4 8 0 -0.782906 0.324083 -1.209770 5 7 0 -2.191436 1.985873 0.816339 6 7 0 1.565465 -1.040964 0.233165 7 7 0 -1.983725 2.729467 -0.291368 8 7 0 -3.807488 3.454277 0.812067 9 7 0 8.668231 0.759175 -1.745495 10 6 0 -1.504158 -0.181157 -0.113055 11 6 0 -0.862873 -1.542500 0.272651 12 6 0 -1.381593 0.814051 1.060316 13 6 0 -2.968663 -0.393864 -0.487144 14 6 0 -0.774672 -2.470216 -0.935773 15 6 0 0.493707 -1.360431 0.886705 16 6 0 -3.929639 -0.773778 0.442634 17 6 0 -3.407240 -0.212311 -1.795936 18 6 0 2.658685 -0.932247 1.061396 19 6 0 -5.260513 -0.969848 0.133258 20 6 0 -4.733919 -0.398502 -2.159666 21 6 0 -3.287250 2.421196 1.450468 22 6 0 2.399399 -1.179324 2.382287 23 6 0 -5.637030 -0.774491 -1.183365 24 6 0 3.956219 -0.572928 0.480104 25 6 0 -2.977912 3.597058 -0.246079 26 6 0 5.120884 -0.526495 1.254036 27 6 0 4.038278 -0.268068 -0.882543 28 6 0 6.333156 -0.183563 0.688093 29 6 0 5.245833 0.075478 -1.460237 30 6 0 6.401974 0.119888 -0.675895 31 6 0 7.652161 0.472734 -1.265713 32 1 0 -1.515930 -1.984391 1.025790 33 1 0 -0.339399 1.116151 1.146247 34 1 0 -1.705974 0.376727 1.999342 35 1 0 -0.102078 -2.047193 -1.677551 36 1 0 -1.756509 -2.606816 -1.385844 37 1 0 -0.393724 -3.443809 -0.632934 38 1 0 -1.027711 1.259995 -1.300221 39 1 0 -2.679616 0.076291 -2.539474 40 1 0 -5.971672 -1.260259 0.890829 41 1 0 -5.066809 -0.256788 -3.176830 42 1 0 -3.654522 1.967369 2.355634 43 1 0 3.074136 -1.158230 3.220542 44 1 0 -3.100048 4.356493 -1.000012 45 1 0 5.085377 -0.764334 2.307553 46 1 0 3.139039 -0.303984 -1.478840 47 1 0 7.227468 -0.151343 1.293100 48 1 0 5.300240 0.310018 -2.513422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433553 0.000000 3 F 8.724413 4.673594 0.000000 4 O 4.518230 4.240075 6.279848 0.000000 5 N 4.941087 3.370235 6.039760 2.975000 0.000000 6 N 2.557699 5.337799 8.666823 3.075754 4.859644 7 N 5.851991 4.488657 6.283561 2.841003 1.350219 8 N 7.008554 4.512201 5.880199 4.799379 2.183541 9 N 9.328327 12.825401 15.687282 9.476302 11.224980 10 C 3.786430 2.865812 5.650541 1.406505 2.456043 11 C 2.829497 3.118851 6.345016 2.384973 3.809212 12 C 3.543186 2.884119 6.361622 2.398289 1.445177 13 C 4.970133 2.361524 4.124132 2.411467 2.822463 14 C 3.954053 4.139952 6.358166 2.807713 4.993381 15 C 1.743189 4.157721 7.805931 2.977001 4.291002 16 C 5.210341 1.351913 3.580603 3.719902 3.282785 17 C 6.197075 3.606222 3.605042 2.741977 3.624109 18 C 2.533413 6.252162 9.921766 4.310580 5.665612 19 C 6.521202 2.334039 2.340068 4.850459 4.315335 20 C 7.351729 4.101246 2.350015 4.127340 4.583237 21 C 5.785861 3.400079 5.780842 4.212658 1.338818 22 C 1.710243 5.996841 10.106200 5.028933 5.791929 23 C 7.462529 3.583495 1.340296 4.976956 4.846704 24 C 3.971303 7.626668 11.067163 5.110734 6.667397 25 C 6.971848 4.997466 6.157334 4.056984 2.084033 26 C 4.692076 8.702168 12.365381 6.453569 7.744263 27 C 4.963276 8.061913 11.001163 4.868422 6.839283 28 C 6.063137 9.975459 13.460106 7.382271 8.797249 29 C 6.277400 9.420207 12.212830 6.039058 8.009082 30 C 6.748278 10.302345 13.394784 7.207581 8.919382 31 C 8.171021 11.690744 14.647374 8.436562 10.174524 32 H 2.788262 2.391653 6.061378 3.296074 4.032763 33 H 3.236371 3.872147 7.397184 2.524853 2.072510 34 H 3.184855 2.297674 6.429432 3.339645 2.055364 35 H 4.387102 4.973710 6.909539 2.511035 5.181750 36 H 4.820563 3.958810 5.425064 3.093392 5.111904 37 H 3.909430 4.666611 7.042110 3.831607 5.900306 38 H 5.131315 4.526885 6.302201 0.971618 2.522099 39 H 6.390608 4.478994 4.486488 2.329597 3.891825 40 H 6.939265 2.573523 2.603335 5.817727 4.983282 41 H 8.299053 5.180616 2.589144 4.749586 5.407651 42 H 5.648271 2.991856 5.848648 4.864019 2.123768 43 H 2.442404 6.800328 11.063270 6.058192 6.587247 44 H 7.925013 5.990691 6.566249 4.655479 3.121625 45 H 4.420937 8.664461 12.603223 6.927695 7.920819 46 H 4.892845 7.454154 10.083420 3.981020 6.239011 47 H 6.759889 10.823925 14.448720 8.405741 9.670096 48 H 7.098053 9.902937 12.329518 6.221283 8.367856 6 7 8 9 10 6 N 0.000000 7 N 5.204616 0.000000 8 N 7.029292 2.251451 0.000000 9 N 7.589789 10.929808 13.017230 0.000000 10 C 3.206512 2.955252 4.401995 10.345365 0.000000 11 C 2.479903 4.452430 5.824904 10.010623 1.553470 12 C 3.579163 2.420420 3.594076 10.434297 1.543458 13 C 4.636367 3.280797 4.147260 11.761388 1.526422 14 C 2.980842 5.377153 6.881318 10.012644 2.539450 15 C 1.295314 4.924712 6.456567 8.845567 2.526196 16 C 5.505582 4.074073 4.245921 12.878051 2.557919 17 C 5.434309 3.597801 4.517272 12.114592 2.540626 18 C 1.375832 6.065483 7.817618 6.845012 4.390071 19 C 6.827080 4.960099 4.705841 14.160832 3.846155 20 C 6.769094 4.564897 4.953118 13.458431 3.829779 21 C 6.084178 2.197318 1.321159 12.486394 3.520833 22 C 2.309396 6.452817 7.903246 7.752072 4.739285 23 C 7.345305 5.140041 5.021101 14.398216 4.310249 24 C 2.448620 6.839876 8.752355 5.378741 5.506453 25 C 6.510238 1.320293 1.352130 12.080334 4.057654 26 C 3.734684 7.966494 9.785587 4.820146 6.773431 27 C 2.820812 6.752719 8.847802 4.820413 5.596272 28 C 4.865488 8.866543 10.774132 3.501954 7.878155 29 C 4.202281 7.789507 9.926846 3.501660 6.887898 30 C 5.056263 8.790774 10.842754 2.586243 7.931856 31 C 6.448704 9.944470 12.022076 1.159586 9.251722 32 H 3.318629 4.916726 5.905593 10.905242 2.132782 33 H 3.019167 2.715388 4.195968 9.467154 2.150700 34 H 3.978887 3.295434 3.911175 11.036042 2.194125 35 H 2.728376 5.317760 7.084803 9.208618 2.809905 36 H 4.013551 5.452102 6.765661 10.960586 2.750908 37 H 3.219039 6.383894 7.831054 10.050965 3.485432 38 H 3.790811 2.022645 4.123566 9.719073 1.926988 39 H 5.191965 3.546489 4.890370 11.396068 2.708411 40 H 7.568952 5.763612 5.188135 15.011831 4.704352 41 H 7.498670 5.171945 5.591887 13.846741 4.699460 42 H 6.387739 3.221642 2.148695 13.043360 3.915949 43 H 3.348770 7.282146 8.627440 7.722168 5.747026 44 H 7.240186 2.096561 2.144317 12.328376 4.891199 45 H 4.095045 8.302604 9.955712 5.620065 7.044246 46 H 2.439311 6.070801 8.223565 5.636788 4.841460 47 H 5.828651 9.780372 11.619042 3.483949 8.844176 48 H 4.828813 7.990456 10.192936 3.483507 7.232070 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053867 0.000000 15 C 1.500173 2.876676 3.848339 2.482304 0.000000 16 C 3.166210 3.065171 1.390071 3.838193 4.484122 17 C 3.538680 3.648951 1.392209 3.573294 4.871563 18 C 3.660041 4.401523 5.861303 4.259339 2.213818 19 C 4.436959 4.368954 2.443201 4.849402 5.816467 20 C 4.712737 4.803817 2.431764 4.633093 6.126479 21 C 4.793302 2.523224 3.432259 5.994423 5.377189 22 C 3.901907 4.474042 6.137318 4.769764 2.429245 23 C 5.049990 5.066194 2.783843 5.155513 6.497265 24 C 4.920035 5.545502 6.994399 5.290155 3.574140 25 C 5.581893 3.464106 3.998207 6.491668 6.157275 26 C 6.148230 6.642048 8.275873 6.582621 4.716053 27 C 5.194221 5.858386 7.019216 5.293088 4.109438 28 C 7.334994 7.787884 9.378126 7.641135 5.960171 29 C 6.552636 7.128917 8.285236 6.557599 5.491145 30 C 7.512741 8.005012 9.386608 7.634162 6.288139 31 C 8.884454 9.334646 10.684525 8.932040 7.696549 32 H 1.090399 2.801878 2.632334 2.152491 2.108864 33 H 2.847037 1.088493 3.444001 4.169688 2.625811 34 H 2.715827 1.085470 2.893234 4.193722 3.015672 35 H 2.153325 4.161706 3.516799 1.086999 2.720664 36 H 2.163783 4.222156 2.678457 1.088682 3.432408 37 H 2.157582 4.687468 3.994212 1.088447 2.727141 38 H 3.217930 2.428216 2.676498 3.756504 3.736842 39 H 3.718748 3.897133 2.125242 3.561653 4.885985 40 H 5.153798 5.039872 3.415774 5.639971 6.466155 41 H 5.587938 5.716723 3.414003 5.323912 6.974932 42 H 4.944827 2.859055 3.758619 6.230494 5.517228 43 H 4.933332 5.330102 7.130681 5.814601 3.485154 44 H 6.436051 4.443752 4.779769 7.212175 7.011277 45 H 6.334670 6.772636 8.533179 6.911539 4.843303 46 H 4.540588 5.304096 6.188341 4.506065 3.702657 47 H 8.272258 8.666147 10.353221 8.624343 6.853510 48 H 7.012701 7.594244 8.542599 6.864636 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619214 6.743745 0.000000 19 C 1.380356 2.780337 7.973491 0.000000 20 C 2.749484 1.388180 8.081504 2.420999 0.000000 21 C 3.411195 4.181972 6.837477 4.138597 4.803812 22 C 6.632002 7.218706 1.368586 7.986005 8.492540 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888504 7.715629 1.466494 9.231793 9.083903 25 C 4.525960 4.134932 7.348150 5.119647 4.765487 26 C 9.090187 9.062557 2.502832 10.451130 10.430095 27 C 8.093179 7.501542 2.474532 9.380398 8.865635 28 C 10.282683 10.052191 3.768504 11.633540 11.429614 29 C 9.409115 8.664363 3.750664 10.677792 10.015453 30 C 10.430340 9.878539 4.258801 11.741204 11.246262 31 C 11.773289 11.093276 5.685438 13.068103 12.448822 32 H 2.762544 3.831378 4.305309 3.980932 4.797669 33 H 4.117855 4.453414 3.632030 5.440120 5.703949 34 H 2.948167 4.200643 4.652248 4.234416 5.202573 35 H 4.557082 3.782182 4.045584 5.572177 4.940097 36 H 3.380216 2.937131 5.318562 4.155163 3.786874 37 H 4.559453 4.569074 4.300686 5.513000 5.517436 38 H 3.949046 2.841756 4.896189 4.994364 4.150329 39 H 3.343374 1.079620 6.517735 3.859914 2.142392 40 H 2.146494 3.859172 8.638272 1.078888 3.402966 41 H 3.828962 2.159402 8.837537 3.391557 1.079593 42 H 3.353975 4.695496 7.066782 4.018135 5.210602 43 H 7.544365 8.250336 2.210335 8.890061 9.512599 44 H 5.393434 4.647777 8.085987 5.858482 5.159875 45 H 9.205897 9.448169 2.733119 10.573894 10.793908 46 H 7.340231 6.554596 2.660498 8.578736 7.902906 47 H 11.206773 11.074424 4.640827 12.568407 12.452207 48 H 9.752105 8.752589 4.615231 10.962321 10.065360 21 22 23 24 25 21 C 0.000000 22 C 6.794851 0.000000 23 C 4.761403 8.801248 0.000000 24 C 7.897735 2.531738 9.738490 0.000000 25 C 2.087250 7.657520 5.201909 8.123933 0.000000 26 C 8.912025 3.017551 11.033365 1.399133 9.211109 27 C 8.144841 3.765026 9.693222 1.398743 8.035621 28 C 9.995909 4.397303 12.130001 2.417581 10.092659 29 C 9.316013 4.943855 10.919515 2.418359 9.028050 30 C 10.183246 5.202022 12.082842 2.792499 10.012878 31 C 11.438744 6.605202 13.347845 4.219156 11.126523 32 H 4.767297 4.221139 4.829875 5.677535 5.908267 33 H 3.238135 3.781272 6.088227 4.663589 3.880106 34 H 2.642262 4.407044 5.187304 5.938885 4.126775 35 H 6.316354 4.846944 5.700849 4.826874 6.494390 36 H 5.972331 5.788620 4.296144 6.344582 6.424869 37 H 6.863770 4.692652 5.909356 5.329429 7.510093 38 H 3.744355 5.590726 5.039704 5.600778 3.221236 39 H 4.667701 7.183084 3.362910 7.319401 4.212415 40 H 4.590471 8.503283 2.156440 9.960127 5.817962 41 H 5.634742 9.354096 2.137071 9.741054 5.273037 42 H 1.077113 6.822928 4.896188 8.239787 3.143660 43 H 7.510837 1.076284 9.768627 2.937797 8.441416 44 H 3.128142 8.504654 5.726857 8.733891 1.077067 45 H 8.999060 2.718874 11.276375 2.156665 9.516271 46 H 7.569983 4.027603 8.793639 2.139527 7.359002 47 H 10.825988 5.055029 13.115506 3.397024 10.980408 48 H 9.690948 5.882259 11.071092 3.398115 9.190934 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798886 6.118556 8.060097 7.492985 8.367612 33 H 5.703034 5.019572 6.813380 6.250726 7.053996 34 H 6.926564 6.458905 8.164614 7.770912 8.541762 35 H 6.179487 4.576011 7.105043 5.757874 6.928366 36 H 7.654753 6.269179 8.695749 7.498868 8.631326 37 H 6.517843 5.458047 7.591129 6.698837 7.673546 38 H 6.893547 5.307888 7.760130 6.386395 7.542536 39 H 8.694934 6.927777 9.576783 7.998593 9.270928 40 H 11.122730 10.214127 12.353508 11.538809 12.548567 41 H 11.112804 9.389701 12.037533 10.459812 11.744341 42 H 9.189158 8.640726 10.351855 9.866937 10.664730 43 H 2.907819 4.307815 4.240812 5.305469 5.281129 44 H 9.823851 8.506237 10.604110 9.391094 10.408761 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372369 3.318448 0.000000 34 H 9.911836 2.561015 1.772582 0.000000 35 H 8.163815 3.051389 4.246987 4.686941 0.000000 36 H 9.900562 2.502253 4.720187 4.512601 1.770709 37 H 8.970841 2.478026 4.895066 4.821553 1.768282 38 H 8.715569 4.021781 2.545519 3.482430 3.454948 39 H 10.417545 4.279216 4.488035 4.651784 3.449028 40 H 13.901897 4.516217 6.118419 4.701563 6.455073 41 H 12.882421 5.766747 6.551516 6.203975 5.486523 42 H 11.966167 4.685987 3.630045 2.540457 6.708439 43 H 6.613988 5.154433 4.596491 5.166902 5.905075 44 H 11.435217 6.842523 4.767329 5.174756 7.103104 45 H 4.570224 6.834377 5.857734 6.893437 6.666069 46 H 4.584428 5.546682 4.583382 6.002939 3.685527 47 H 2.667837 8.937479 7.673694 8.976861 8.132728 48 H 2.667356 8.015641 6.771155 8.334058 5.953164 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935823 4.793014 0.000000 39 H 3.063014 4.609914 2.380271 0.000000 40 H 4.976349 6.180877 5.966165 4.938723 0.000000 41 H 4.437155 6.202115 4.704955 2.493162 4.286208 42 H 6.206793 6.988934 4.556950 5.337481 4.234669 43 H 6.830251 5.665616 6.565840 8.234530 9.341553 44 H 7.102228 8.264603 3.738049 4.568023 6.585545 45 H 7.990453 6.771012 7.381313 9.192140 11.158466 46 H 5.410922 4.801508 4.454182 5.926745 9.462285 47 H 9.691127 8.522471 8.767278 10.625006 13.251747 48 H 7.718617 7.074509 6.512854 7.983320 11.879001 41 42 43 44 45 41 H 0.000000 42 H 6.127772 0.000000 43 H 10.392976 7.469422 0.000000 44 H 5.467088 4.156406 9.292244 0.000000 45 H 11.550019 9.156983 2.243612 10.206079 0.000000 46 H 8.379818 8.124943 4.776834 7.802278 4.282164 47 H 13.082073 11.137128 4.688179 11.499415 2.448148 48 H 10.403705 10.326774 6.323736 9.446121 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901100 0.0620183 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3312267590 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2914112861 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1845. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3633 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 881. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1597 1393. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 3 cycles NFock= 3 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 0.000000642 -0.000003248 -0.000001994 2 9 0.000000408 -0.000003331 -0.000000826 3 9 0.000000134 0.000000045 -0.000000525 4 8 -0.000000227 0.000001347 0.000000652 5 7 -0.000000503 -0.000001748 0.000002985 6 7 0.000000264 0.000000070 -0.000001397 7 7 -0.000000749 -0.000000121 0.000003941 8 7 -0.000000962 -0.000002233 0.000005055 9 7 -0.000000328 0.000004781 0.000000344 10 6 0.000000026 -0.000000240 -0.000000009 11 6 0.000000457 -0.000000657 -0.000001837 12 6 -0.000000153 -0.000001821 0.000001309 13 6 0.000000059 -0.000000195 -0.000000108 14 6 0.000000589 0.000001034 -0.000003094 15 6 0.000000441 -0.000001007 -0.000001738 16 6 0.000000204 -0.000001714 -0.000000546 17 6 -0.000000142 0.000001430 0.000000123 18 6 0.000000310 -0.000000659 -0.000001371 19 6 0.000000282 -0.000001684 -0.000000690 20 6 -0.000000112 0.000001531 0.000000026 21 6 -0.000000664 -0.000002786 0.000003606 22 6 0.000000511 -0.000002485 -0.000001638 23 6 0.000000064 -0.000000037 -0.000000413 24 6 0.000000178 0.000000477 -0.000000982 25 6 -0.000001095 -0.000000534 0.000005237 26 6 0.000000271 -0.000000209 -0.000001010 27 6 0.000000004 0.000002324 -0.000000632 28 6 0.000000119 0.000000908 -0.000000800 29 6 -0.000000068 0.000003426 -0.000000174 30 6 -0.000000050 0.000002724 -0.000000315 31 6 -0.000000552 0.000003777 0.000000212 32 1 0.000000619 -0.000001804 -0.000002383 33 1 -0.000000235 -0.000001630 0.000001651 34 1 0.000000034 -0.000003148 0.000000796 35 1 0.000000405 0.000002196 -0.000002585 36 1 0.000000590 0.000001342 -0.000003182 37 1 0.000000892 0.000000730 -0.000004419 38 1 -0.000000509 0.000001433 0.000001914 39 1 -0.000000271 0.000002632 0.000000473 40 1 0.000000409 -0.000002895 -0.000001023 41 1 -0.000000234 0.000002795 0.000000240 42 1 -0.000000373 -0.000004186 0.000003058 43 1 0.000000593 -0.000003425 -0.000001669 44 1 -0.000001343 0.000000435 0.000006219 45 1 0.000000386 -0.000001631 -0.000001322 46 1 -0.000000076 0.000002848 -0.000000548 47 1 0.000000104 0.000000318 -0.000000709 48 1 -0.000000351 0.000004825 0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006219 RMS 0.000001817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000035 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 100 DE= 7.96D-11 DEPred=-5.95D-12 R=-1.34D+01 Trust test=-1.34D+01 RLast= 4.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00084 0.00195 0.00287 0.00384 0.00628 Eigenvalues --- 0.00801 0.00993 0.01290 0.01460 0.01609 Eigenvalues --- 0.01757 0.01876 0.01954 0.02122 0.02124 Eigenvalues --- 0.02180 0.02186 0.02199 0.02232 0.02235 Eigenvalues --- 0.02243 0.02246 0.02256 0.02285 0.02290 Eigenvalues --- 0.02301 0.02316 0.02320 0.02333 0.02490 Eigenvalues --- 0.02539 0.02572 0.03176 0.03535 0.04007 Eigenvalues --- 0.04936 0.05223 0.05254 0.05420 0.05606 Eigenvalues --- 0.05677 0.05749 0.06036 0.06587 0.06750 Eigenvalues --- 0.07747 0.08209 0.08588 0.09405 0.12671 Eigenvalues --- 0.14790 0.15490 0.15591 0.15989 0.15998 Eigenvalues --- 0.16001 0.16003 0.16008 0.16014 0.16017 Eigenvalues --- 0.16032 0.16058 0.16100 0.16595 0.17284 Eigenvalues --- 0.18241 0.19917 0.20803 0.21885 0.22248 Eigenvalues --- 0.22677 0.22898 0.23185 0.24035 0.24075 Eigenvalues --- 0.24334 0.24437 0.24726 0.24979 0.25098 Eigenvalues --- 0.25245 0.25840 0.26778 0.27305 0.28148 Eigenvalues --- 0.28838 0.29535 0.30137 0.30490 0.32380 Eigenvalues --- 0.32734 0.33334 0.34024 0.34758 0.34965 Eigenvalues --- 0.35001 0.35066 0.35358 0.35584 0.35929 Eigenvalues --- 0.35943 0.35971 0.36007 0.36038 0.36079 Eigenvalues --- 0.36164 0.36341 0.36473 0.36539 0.36933 Eigenvalues --- 0.37769 0.41890 0.42160 0.42668 0.43056 Eigenvalues --- 0.43590 0.45025 0.45544 0.46421 0.46918 Eigenvalues --- 0.47080 0.47485 0.48006 0.48205 0.48398 Eigenvalues --- 0.48680 0.49948 0.50059 0.51864 0.52711 Eigenvalues --- 0.53586 0.53883 0.56148 0.57406 0.62327 Eigenvalues --- 0.65434 0.66649 1.28903 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-2.71495359D-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: 0.51121 0.48879 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001606 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 0.00000 -0.00000 0.00000 -0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 -0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 -0.00000 -0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 0.00000 -0.00000 0.00000 2.55154 R8 2.73099 0.00000 0.00000 -0.00000 0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 -0.00000 -0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 0.00000 -0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 -0.00000 -0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 -0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 -0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 -0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 -0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 -0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 0.00000 -0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 0.00000 -0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 0.00000 -0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 0.00000 0.00000 -0.00000 0.00000 2.63089 R26 2.05413 -0.00000 -0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 -0.00000 -0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 -0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 0.00000 -0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 0.00000 0.00000 -0.00000 0.00000 2.04019 R32 2.58625 0.00000 -0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 0.00000 -0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 0.00000 -0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 -0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 -0.00000 -0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 0.00000 0.00000 -0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R42 2.03536 -0.00000 -0.00000 0.00000 -0.00000 2.03536 R43 2.60994 -0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 -0.00000 -0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 0.00000 -0.00000 0.00000 0.00000 2.04011 R47 2.64378 -0.00000 -0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 -0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 -0.00000 -0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 -0.00000 -0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 -0.00000 -0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 -0.00000 0.00000 0.00000 0.00000 1.86440 A3 2.09306 0.00000 -0.00000 -0.00000 -0.00000 2.09306 A4 1.91285 -0.00000 -0.00000 -0.00000 -0.00000 1.91285 A5 2.26836 -0.00000 0.00000 -0.00000 -0.00000 2.26836 A6 1.95327 0.00000 0.00000 0.00000 0.00000 1.95327 A7 1.79047 -0.00000 -0.00000 -0.00000 -0.00000 1.79047 A8 1.79172 -0.00000 -0.00000 -0.00000 -0.00000 1.79172 A9 1.87204 0.00000 -0.00000 -0.00000 -0.00000 1.87203 A10 1.89699 0.00000 0.00000 -0.00000 0.00000 1.89699 A11 1.92939 0.00000 0.00000 0.00000 0.00000 1.92939 A12 1.92145 -0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91219 -0.00000 0.00000 0.00000 0.00000 1.91219 A14 1.93088 -0.00000 -0.00000 -0.00000 -0.00000 1.93088 A15 1.93906 0.00000 -0.00000 -0.00000 -0.00000 1.93906 A16 1.94826 0.00000 -0.00000 -0.00000 -0.00000 1.94826 A17 1.85396 -0.00000 0.00000 0.00000 0.00000 1.85396 A18 1.92373 -0.00000 0.00000 -0.00000 -0.00000 1.92373 A19 1.91261 0.00000 -0.00000 -0.00000 -0.00000 1.91261 A20 1.88394 0.00000 0.00000 0.00000 0.00000 1.88394 A21 1.92835 -0.00000 -0.00000 -0.00000 -0.00000 1.92835 A22 1.90162 0.00000 -0.00000 -0.00000 -0.00000 1.90162 A23 1.88101 0.00000 -0.00000 0.00000 0.00000 1.88101 A24 1.89125 0.00000 0.00000 0.00000 0.00000 1.89126 A25 1.95427 -0.00000 0.00000 -0.00000 -0.00000 1.95427 A26 1.90673 -0.00000 0.00000 0.00000 0.00000 1.90673 A27 2.13819 -0.00000 -0.00000 0.00000 -0.00000 2.13819 A28 2.11118 0.00000 0.00000 -0.00000 0.00000 2.11118 A29 2.03382 0.00000 -0.00000 -0.00000 -0.00000 2.03382 A30 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A31 1.93000 -0.00000 -0.00000 -0.00000 -0.00000 1.93000 A32 1.92164 -0.00000 -0.00000 -0.00000 -0.00000 1.92164 A33 1.90154 0.00000 0.00000 0.00000 0.00000 1.90154 A34 1.89801 -0.00000 -0.00000 -0.00000 -0.00000 1.89801 A35 1.89487 0.00000 -0.00000 0.00000 -0.00000 1.89487 A36 1.98688 0.00000 -0.00000 -0.00000 -0.00000 1.98688 A37 2.11701 0.00000 0.00000 0.00000 0.00000 2.11701 A38 2.17928 -0.00000 -0.00000 -0.00000 -0.00000 2.17928 A39 2.07532 -0.00000 -0.00000 0.00000 0.00000 2.07532 A40 2.04815 0.00000 -0.00000 -0.00000 -0.00000 2.04815 A41 2.15969 0.00000 0.00000 0.00000 0.00000 2.15969 A42 2.12927 -0.00000 -0.00000 -0.00000 -0.00000 2.12927 A43 2.06007 0.00000 0.00000 0.00000 0.00000 2.06007 A44 2.09382 0.00000 0.00000 -0.00000 0.00000 2.09382 A45 2.00006 -0.00000 -0.00000 -0.00000 -0.00000 2.00006 A46 2.07577 -0.00000 0.00000 -0.00000 -0.00000 2.07577 A47 2.20735 0.00000 -0.00000 0.00000 0.00000 2.20735 A48 2.04396 0.00000 -0.00000 -0.00000 -0.00000 2.04396 A49 2.11342 0.00000 -0.00000 -0.00000 -0.00000 2.11342 A50 2.12580 -0.00000 0.00000 0.00000 0.00000 2.12580 A51 2.06677 0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12228 -0.00000 -0.00000 0.00000 -0.00000 2.12228 A53 2.09413 0.00000 -0.00000 -0.00000 -0.00000 2.09413 A54 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A55 2.14138 -0.00000 -0.00000 0.00000 -0.00000 2.14138 A56 2.21589 -0.00000 0.00000 -0.00000 -0.00000 2.21589 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10740 0.00000 -0.00000 0.00000 -0.00000 2.10740 A59 2.25156 0.00000 0.00000 -0.00000 0.00000 2.25156 A60 2.06724 -0.00000 0.00000 0.00000 0.00000 2.06724 A61 2.08310 0.00000 -0.00000 -0.00000 -0.00000 2.08310 A62 2.13285 0.00000 0.00000 -0.00000 0.00000 2.13285 A63 2.12396 0.00000 -0.00000 0.00000 -0.00000 2.12396 A64 2.08457 -0.00000 0.00000 -0.00000 0.00000 2.08457 A65 2.07466 -0.00000 -0.00000 0.00000 -0.00000 2.07466 A66 2.00363 0.00000 0.00000 0.00000 0.00000 2.00363 A67 2.12317 -0.00000 0.00000 0.00000 0.00000 2.12317 A68 2.15637 -0.00000 -0.00000 -0.00000 -0.00000 2.15637 A69 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10857 A70 2.09974 0.00000 0.00000 -0.00000 -0.00000 2.09974 A71 2.07486 0.00000 -0.00000 0.00000 0.00000 2.07486 A72 2.10908 -0.00000 0.00000 -0.00000 0.00000 2.10908 A73 2.07370 -0.00000 0.00000 -0.00000 0.00000 2.07370 A74 2.10040 0.00000 -0.00000 0.00000 -0.00000 2.10040 A75 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A76 2.09970 -0.00000 -0.00000 -0.00000 -0.00000 2.09970 A77 2.09308 0.00000 0.00000 -0.00000 0.00000 2.09308 A78 2.08984 0.00000 -0.00000 0.00000 0.00000 2.08984 A79 2.10072 -0.00000 -0.00000 -0.00000 -0.00000 2.10072 A80 2.09262 0.00000 0.00000 -0.00000 0.00000 2.09262 A81 2.09381 0.00000 -0.00000 0.00000 0.00000 2.09381 A82 2.09419 -0.00000 -0.00000 -0.00000 -0.00000 2.09419 A83 2.09518 -0.00000 0.00000 -0.00000 -0.00000 2.09518 A84 3.14188 -0.00000 -0.00000 -0.00000 -0.00000 3.14188 A85 3.14202 0.00000 0.00000 0.00000 0.00000 3.14202 D1 0.00568 0.00000 0.00000 -0.00000 0.00000 0.00568 D2 -3.13061 0.00000 0.00000 -0.00000 -0.00000 -3.13061 D3 -0.00497 -0.00000 -0.00000 -0.00000 -0.00000 -0.00497 D4 3.13808 0.00000 0.00000 -0.00000 -0.00000 3.13808 D5 -2.89022 -0.00000 0.00000 0.00000 0.00000 -2.89022 D6 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-0.00381 -0.00000 0.00000 -0.00000 0.00000 -0.00381 D25 3.13251 0.00000 -0.00000 -0.00000 -0.00000 3.13251 D26 0.01703 -0.00000 0.00000 0.00000 0.00000 0.01703 D27 -3.13146 0.00000 -0.00000 0.00000 -0.00000 -3.13146 D28 -0.00810 0.00000 -0.00000 -0.00000 -0.00000 -0.00810 D29 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D30 -0.92593 -0.00000 -0.00000 -0.00000 -0.00001 -0.92594 D31 1.22907 -0.00000 -0.00000 -0.00000 -0.00001 1.22906 D32 -3.00477 -0.00000 -0.00000 -0.00000 -0.00001 -3.00478 D33 -2.98708 -0.00000 -0.00000 -0.00000 -0.00001 -2.98709 D34 -0.83208 -0.00000 -0.00000 -0.00000 -0.00001 -0.83209 D35 1.21727 -0.00000 -0.00000 -0.00000 -0.00001 1.21726 D36 1.16893 -0.00000 -0.00000 -0.00000 -0.00001 1.16892 D37 -2.95926 -0.00000 -0.00000 -0.00000 -0.00001 -2.95927 D38 -0.90991 -0.00000 -0.00000 -0.00000 -0.00001 -0.90992 D39 1.28790 0.00000 -0.00000 -0.00000 -0.00000 1.28790 D40 -0.79426 -0.00000 -0.00000 -0.00000 -0.00000 -0.79426 D41 -2.89843 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00000 3.13573 D78 -0.00305 0.00000 -0.00000 -0.00000 -0.00000 -0.00305 D79 0.00250 -0.00000 -0.00000 -0.00000 -0.00000 0.00250 D80 -3.13628 -0.00000 -0.00000 -0.00000 -0.00000 -3.13628 D81 0.00087 -0.00000 -0.00000 -0.00000 -0.00000 0.00087 D82 -3.14060 -0.00000 -0.00000 -0.00000 -0.00000 -3.14060 D83 3.13587 0.00000 -0.00000 -0.00000 -0.00000 3.13587 D84 -0.00559 0.00000 -0.00000 -0.00000 -0.00000 -0.00559 D85 0.00358 0.00000 0.00000 0.00000 0.00000 0.00358 D86 -3.13963 -0.00000 -0.00000 0.00000 0.00000 -3.13963 D87 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D88 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D89 -3.07210 -0.00000 -0.00000 0.00001 0.00001 -3.07210 D90 0.06918 -0.00000 -0.00000 0.00001 0.00001 0.06919 D91 0.07132 -0.00000 -0.00000 0.00001 0.00001 0.07132 D92 -3.07058 -0.00000 -0.00000 0.00001 0.00001 -3.07058 D93 -3.14130 0.00000 0.00000 -0.00000 0.00000 -3.14130 D94 -0.00071 0.00000 -0.00000 -0.00000 -0.00000 -0.00071 D95 -0.00254 0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D96 3.13806 0.00000 -0.00000 -0.00000 -0.00000 3.13806 D97 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D98 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D99 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13968 -0.00000 -0.00000 -0.00000 -0.00000 -3.13968 D102 0.00713 -0.00000 -0.00000 0.00000 0.00000 0.00713 D103 0.00222 -0.00000 -0.00000 0.00000 0.00000 0.00222 D104 -3.13416 0.00000 -0.00000 0.00000 0.00000 -3.13416 D105 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D106 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D107 -0.00138 0.00000 0.00000 -0.00000 -0.00000 -0.00138 D108 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D109 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 D110 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D111 3.13478 -0.00000 0.00000 -0.00000 -0.00000 3.13478 D112 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D113 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D114 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D115 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00103 0.00000 -0.00000 0.00000 0.00000 -0.00103 D117 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D120 -0.00116 0.00000 0.00000 -0.00000 -0.00000 -0.00116 D121 0.00057 -0.00000 -0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 -0.00000 -0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-8.695339D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747130 -1.563759 2.599352 2 9 0 -3.557642 -0.956630 1.729428 3 9 0 -6.923128 -0.957281 -1.513408 4 8 0 -0.782903 0.324097 -1.209756 5 7 0 -2.191452 1.985875 0.816349 6 7 0 1.565469 -1.040960 0.233168 7 7 0 -1.983732 2.729476 -0.291352 8 7 0 -3.807515 3.454266 0.812064 9 7 0 8.668239 0.759140 -1.745512 10 6 0 -1.504159 -0.181150 -0.113046 11 6 0 -0.862869 -1.542492 0.272658 12 6 0 -1.381605 0.814056 1.060329 13 6 0 -2.968661 -0.393862 -0.487143 14 6 0 -0.774667 -2.470206 -0.935767 15 6 0 0.493710 -1.360419 0.886711 16 6 0 -3.929640 -0.773787 0.442628 17 6 0 -3.407234 -0.212302 -1.795935 18 6 0 2.658689 -0.932238 1.061397 19 6 0 -5.260511 -0.969862 0.133246 20 6 0 -4.733910 -0.398497 -2.159672 21 6 0 -3.287277 2.421186 1.450466 22 6 0 2.399404 -1.179302 2.382290 23 6 0 -5.637024 -0.774499 -1.183377 24 6 0 3.956224 -0.572928 0.480102 25 6 0 -2.977926 3.597058 -0.246071 26 6 0 5.120891 -0.526499 1.254031 27 6 0 4.038282 -0.268072 -0.882547 28 6 0 6.333164 -0.183576 0.688084 29 6 0 5.245838 0.075464 -1.460245 30 6 0 6.401981 0.119870 -0.675905 31 6 0 7.652168 0.472706 -1.265727 32 1 0 -1.515924 -1.984386 1.025797 33 1 0 -0.339413 1.116160 1.146266 34 1 0 -1.705991 0.376727 1.999351 35 1 0 -0.102076 -2.047179 -1.677546 36 1 0 -1.756504 -2.606809 -1.385837 37 1 0 -0.393713 -3.443797 -0.632930 38 1 0 -1.027710 1.260009 -1.300204 39 1 0 -2.679608 0.076309 -2.539469 40 1 0 -5.971671 -1.260283 0.890812 41 1 0 -5.066797 -0.256778 -3.176837 42 1 0 -3.654557 1.967352 2.355626 43 1 0 3.074140 -1.158201 3.220546 44 1 0 -3.100059 4.356497 -1.000001 45 1 0 5.085385 -0.764335 2.307549 46 1 0 3.139042 -0.303985 -1.478841 47 1 0 7.227478 -0.151359 1.293088 48 1 0 5.300243 0.310001 -2.513430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433558 0.000000 3 F 8.724418 4.673594 0.000000 4 O 4.518220 4.240076 6.279848 0.000000 5 N 4.941079 3.370241 6.039759 2.974999 0.000000 6 N 2.557699 5.337806 8.666822 3.075754 4.859659 7 N 5.851978 4.488666 6.283568 2.841004 1.350219 8 N 7.008550 4.512206 5.880188 4.799374 2.183541 9 N 9.328327 12.825414 15.687278 9.476307 11.225013 10 C 3.786425 2.865812 5.650541 1.406505 2.456042 11 C 2.829498 3.118848 6.345016 2.384973 3.809213 12 C 3.543178 2.884122 6.361622 2.398289 1.445177 13 C 4.970133 2.361524 4.124132 2.411467 2.822463 14 C 3.954058 4.139943 6.358159 2.807715 4.993380 15 C 1.743190 4.157724 7.805932 2.976996 4.291005 16 C 5.210345 1.351913 3.580603 3.719902 3.282788 17 C 6.197074 3.606222 3.605042 2.741977 3.624105 18 C 2.533414 6.252170 9.921767 4.310577 5.665624 19 C 6.521208 2.334039 2.340068 4.850459 4.315337 20 C 7.351731 4.101246 2.350015 4.127340 4.583233 21 C 5.785859 3.400082 5.780830 4.212654 1.338818 22 C 1.710243 5.996849 10.106204 5.028925 5.791931 23 C 7.462533 3.583495 1.340296 4.976956 4.846703 24 C 3.971303 7.626678 11.067163 5.110734 6.667417 25 C 6.971838 4.997474 6.157334 4.056981 2.084033 26 C 4.692077 8.702181 12.365382 6.453569 7.744285 27 C 4.963276 8.061922 11.001159 4.868425 6.839306 28 C 6.063137 9.975473 13.460106 7.382272 8.797275 29 C 6.277400 9.420217 12.212826 6.039063 8.009109 30 C 6.748278 10.302358 13.394782 7.207584 8.919411 31 C 8.171021 11.690757 14.647370 8.436566 10.174555 32 H 2.788265 2.391650 6.061382 3.296075 4.032763 33 H 3.236356 3.872148 7.397183 2.524854 2.072510 34 H 3.184853 2.297676 6.429430 3.339645 2.055364 35 H 4.387107 4.973702 6.909527 2.511036 5.181749 36 H 4.820567 3.958796 5.425055 3.093398 5.111903 37 H 3.909439 4.666603 7.042106 3.831608 5.900306 38 H 5.131302 4.526888 6.302205 0.971618 2.522097 39 H 6.390606 4.478994 4.486488 2.329597 3.891819 40 H 6.939272 2.573523 2.603335 5.817727 4.983286 41 H 8.299054 5.180616 2.589144 4.749586 5.407646 42 H 5.648274 2.991854 5.848629 4.864014 2.123768 43 H 2.442404 6.800338 11.063275 6.058182 6.587248 44 H 7.925001 5.990700 6.566253 4.655476 3.121625 45 H 4.420937 8.664474 12.603227 6.927693 7.920839 46 H 4.892845 7.454161 10.083414 3.981023 6.239032 47 H 6.759889 10.823939 14.448722 8.405742 9.670123 48 H 7.098053 9.902946 12.329511 6.221289 8.367884 6 7 8 9 10 6 N 0.000000 7 N 5.204626 0.000000 8 N 7.029305 2.251451 0.000000 9 N 7.589788 10.929835 13.017271 0.000000 10 C 3.206517 2.955254 4.401992 10.345374 0.000000 11 C 2.479903 4.452431 5.824902 10.010622 1.553471 12 C 3.579179 2.420419 3.594076 10.434325 1.543458 13 C 4.636369 3.280802 4.147253 11.761393 1.526422 14 C 2.980836 5.377155 6.881311 10.012634 2.539449 15 C 1.295314 4.924712 6.456570 8.845567 2.526196 16 C 5.505585 4.074081 4.245919 12.878058 2.557919 17 C 5.434308 3.597803 4.517256 12.114590 2.540626 18 C 1.375832 6.065488 7.817632 6.845012 4.390074 19 C 6.827081 4.960108 4.705837 14.160836 3.846155 20 C 6.769092 4.564900 4.953101 13.458427 3.829779 21 C 6.084193 2.197318 1.321159 12.486435 3.520829 22 C 2.309396 6.452811 7.903252 7.752071 4.739284 23 C 7.345305 5.140048 5.021090 14.398215 4.310249 24 C 2.448620 6.839889 8.752378 5.378741 5.506459 25 C 6.510248 1.320293 1.352130 12.080368 4.057653 26 C 3.734683 7.966508 9.785615 4.820146 6.773437 27 C 2.820812 6.752737 8.847827 4.820413 5.596279 28 C 4.865488 8.866562 10.774165 3.501954 7.878162 29 C 4.202281 7.789529 9.926877 3.501660 6.887906 30 C 5.056263 8.790796 10.842788 2.586243 7.931864 31 C 6.448704 9.944495 12.022115 1.159586 9.251731 32 H 3.318629 4.916728 5.905591 10.905241 2.132783 33 H 3.019187 2.715385 4.195970 9.467188 2.150701 34 H 3.978905 3.295434 3.911176 11.036072 2.194125 35 H 2.728371 5.317762 7.084796 9.208609 2.809904 36 H 4.013547 5.452107 6.765652 10.960577 2.750908 37 H 3.219029 6.383896 7.831049 10.050946 3.485432 38 H 3.790813 2.022645 4.123561 9.719084 1.926988 39 H 5.191963 3.546486 4.890352 11.396063 2.708411 40 H 7.568954 5.763622 5.188135 15.011837 4.704352 41 H 7.498668 5.171946 5.591867 13.846732 4.699460 42 H 6.387757 3.221642 2.148695 13.043405 3.915944 43 H 3.348770 7.282137 8.627445 7.722168 5.747024 44 H 7.240193 2.096561 2.144317 12.328407 4.891199 45 H 4.095044 8.302614 9.955739 5.620064 7.044251 46 H 2.439312 6.070817 8.223585 5.636788 4.841466 47 H 5.828650 9.780390 11.619078 3.483948 8.844183 48 H 4.828814 7.990480 10.192967 3.483507 7.232078 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053863 0.000000 15 C 1.500173 2.876680 3.848340 2.482303 0.000000 16 C 3.166209 3.065172 1.390071 3.838185 4.484124 17 C 3.538682 3.648949 1.392209 3.573294 4.871563 18 C 3.660040 4.401536 5.861305 4.259336 2.213818 19 C 4.436958 4.368954 2.443201 4.849394 5.816468 20 C 4.712739 4.803815 2.431764 4.633090 6.126479 21 C 4.793300 2.523224 3.432250 5.994416 5.377194 22 C 3.901908 4.474045 6.137319 4.769765 2.429245 23 C 5.049990 5.066193 2.783843 5.155507 6.497266 24 C 4.920035 5.545521 6.994402 5.290148 3.574140 25 C 5.581892 3.464105 3.998206 6.491666 6.157275 26 C 6.148229 6.642068 8.275877 6.582614 4.716053 27 C 5.194221 5.858408 7.019218 5.293080 4.109439 28 C 7.334993 7.787907 9.378131 7.641127 5.960171 29 C 6.552636 7.128941 8.285239 6.557590 5.491146 30 C 7.512740 8.005037 9.386612 7.634153 6.288139 31 C 8.884454 9.334673 10.684529 8.932029 7.696549 32 H 1.090399 2.801876 2.632337 2.152491 2.108865 33 H 2.847038 1.088493 3.444000 4.169691 2.625815 34 H 2.715829 1.085470 2.893233 4.193722 3.015680 35 H 2.153325 4.161708 3.516792 1.086999 2.720664 36 H 2.163783 4.222155 2.678453 1.088682 3.432408 37 H 2.157582 4.687469 3.994210 1.088447 2.727140 38 H 3.217930 2.428215 2.676500 3.756507 3.736837 39 H 3.718751 3.897130 2.125242 3.561657 4.885984 40 H 5.153796 5.039873 3.415774 5.639961 6.466158 41 H 5.587940 5.716721 3.414003 5.323912 6.974932 42 H 4.944823 2.859055 3.758606 6.230486 5.517235 43 H 4.933333 5.330103 7.130682 5.814603 3.485154 44 H 6.436050 4.443752 4.779770 7.212173 7.011275 45 H 6.334670 6.772653 8.533183 6.911534 4.843302 46 H 4.540588 5.304116 6.188342 4.506058 3.702657 47 H 8.272258 8.666170 10.353226 8.624335 6.853510 48 H 7.012701 7.594269 8.542602 6.864627 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619219 6.743744 0.000000 19 C 1.380356 2.780337 7.973495 0.000000 20 C 2.749484 1.388180 8.081503 2.420999 0.000000 21 C 3.411190 4.181958 6.837495 4.138590 4.803796 22 C 6.632007 7.218704 1.368586 7.986010 8.492540 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888510 7.715627 1.466494 9.231797 9.083901 25 C 4.525965 4.134926 7.348158 5.119652 4.765481 26 C 9.090194 9.062556 2.502832 10.451136 10.430094 27 C 8.093183 7.501539 2.474532 9.380400 8.865631 28 C 10.282691 10.052190 3.768504 11.633546 11.429612 29 C 9.409120 8.664361 3.750664 10.677794 10.015448 30 C 10.430346 9.878537 4.258801 11.741208 11.246259 31 C 11.773296 11.093274 5.685438 13.068107 12.448818 32 H 2.762545 3.831384 4.305309 3.980934 4.797675 33 H 4.117855 4.453412 3.632045 5.440120 5.703947 34 H 2.948166 4.200641 4.652266 4.234415 5.202571 35 H 4.557073 3.782176 4.045581 5.572166 4.940089 36 H 3.380204 2.937134 5.318559 4.155151 3.786873 37 H 4.559447 4.569075 4.300679 5.512994 5.517436 38 H 3.949049 2.841757 4.896186 4.994368 4.150331 39 H 3.343374 1.079620 6.517731 3.859914 2.142392 40 H 2.146494 3.859172 8.638277 1.078888 3.402966 41 H 3.828962 2.159402 8.837534 3.391557 1.079593 42 H 3.353964 4.695478 7.066804 4.018120 5.210582 43 H 7.544371 8.250334 2.210335 8.890068 9.512599 44 H 5.393440 4.647773 8.085991 5.858490 5.159872 45 H 9.205905 9.448169 2.733119 10.573902 10.793908 46 H 7.340233 6.554592 2.660498 8.578736 7.902900 47 H 11.206782 11.074424 4.640827 12.568415 12.452206 48 H 9.752108 8.752586 4.615231 10.962321 10.065354 21 22 23 24 25 21 C 0.000000 22 C 6.794861 0.000000 23 C 4.761391 8.801251 0.000000 24 C 7.897761 2.531738 9.738490 0.000000 25 C 2.087250 7.657518 5.201909 8.123949 0.000000 26 C 8.912055 3.017551 11.033367 1.399133 9.211128 27 C 8.144868 3.765026 9.693220 1.398743 8.035640 28 C 9.995944 4.397303 12.130002 2.417581 10.092683 29 C 9.316045 4.943855 10.919513 2.418359 9.028075 30 C 10.183282 5.202022 12.082841 2.792499 10.012905 31 C 11.438782 6.605202 13.347843 4.219156 11.126553 32 H 4.767294 4.221141 4.829880 5.677535 5.908267 33 H 3.238137 3.781272 6.088227 4.663613 3.880105 34 H 2.642262 4.407055 5.187302 5.938908 4.126775 35 H 6.316348 4.846946 5.700839 4.826868 6.494386 36 H 5.972321 5.788620 4.296136 6.344577 6.424867 37 H 6.863765 4.692653 5.909353 5.329417 7.510091 38 H 3.744351 5.590716 5.039707 5.600780 3.221233 39 H 4.667686 7.183079 3.362910 7.319397 4.212403 40 H 4.590467 8.503291 2.156440 9.960132 5.817970 41 H 5.634724 9.354095 2.137071 9.741050 5.273028 42 H 1.077113 6.822945 4.896168 8.239817 3.143660 43 H 7.510847 1.076284 9.768631 2.937797 8.441412 44 H 3.128142 8.504649 5.726861 8.733903 1.077067 45 H 8.999089 2.718875 11.276379 2.156665 9.516287 46 H 7.570005 4.027603 8.793634 2.139527 7.359019 47 H 10.826025 5.055030 13.115509 3.397024 10.980433 48 H 9.690979 5.882259 11.071088 3.398115 9.190960 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798886 6.118555 8.060097 7.492984 8.367611 33 H 5.703057 5.019601 6.813408 6.250758 7.054027 34 H 6.926589 6.458929 8.164641 7.770938 8.541790 35 H 6.179482 4.576003 7.105036 5.757865 6.928358 36 H 7.654747 6.269173 8.695742 7.498861 8.631318 37 H 6.517830 5.458033 7.591113 6.698820 7.673528 38 H 6.893549 5.307894 7.760134 6.386404 7.542544 39 H 8.694930 6.927773 9.576779 7.998588 9.270924 40 H 11.122738 10.214129 12.353516 11.538812 12.548573 41 H 11.112800 9.389694 12.037528 10.459804 11.744334 42 H 9.189194 8.640755 10.351896 9.866972 10.664770 43 H 2.907820 4.307815 4.240813 5.305469 5.281129 44 H 9.823865 8.506253 10.604131 9.391116 10.408785 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764338 0.000000 33 H 8.372402 3.318444 0.000000 34 H 9.911866 2.561013 1.772582 0.000000 35 H 8.163805 3.051389 4.246993 4.686943 0.000000 36 H 9.900553 2.502252 4.720189 4.512598 1.770709 37 H 8.970822 2.478026 4.895068 4.821554 1.768282 38 H 8.715579 4.021782 2.545517 3.482429 3.454949 39 H 10.417540 4.279222 4.488033 4.651781 3.449026 40 H 13.901903 4.516218 6.118420 4.701563 6.455061 41 H 12.882413 5.766754 6.551514 6.203972 5.486516 42 H 11.966210 4.685982 3.630049 2.540458 6.708431 43 H 6.613988 5.154435 4.596488 5.166911 5.905077 44 H 11.435245 6.842524 4.767328 5.174757 7.103100 45 H 4.570224 6.834376 5.857753 6.893460 6.666065 46 H 4.584428 5.546681 4.583410 6.002960 3.685519 47 H 2.667837 8.937478 7.673721 8.976889 8.132722 48 H 2.667356 8.015640 6.771188 8.334084 5.953155 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935829 4.793015 0.000000 39 H 3.063024 4.609919 2.380271 0.000000 40 H 4.976334 6.180868 5.966169 4.938723 0.000000 41 H 4.437157 6.202117 4.704957 2.493162 4.286208 42 H 6.206779 6.988927 4.556945 5.337464 4.234658 43 H 6.830253 5.665619 6.565827 8.234525 9.341562 44 H 7.102228 8.264601 3.738047 4.568013 6.585555 45 H 7.990448 6.771001 7.381312 9.192137 11.158476 46 H 5.410916 4.801494 4.454190 5.926739 9.462286 47 H 9.691119 8.522456 8.767282 10.625002 13.251757 48 H 7.718609 7.074491 6.512866 7.983315 11.879003 41 42 43 44 45 41 H 0.000000 42 H 6.127750 0.000000 43 H 10.392975 7.469440 0.000000 44 H 5.467081 4.156406 9.292236 0.000000 45 H 11.550017 9.157020 2.243613 10.206091 0.000000 46 H 8.379809 8.124967 4.776833 7.802292 4.282164 47 H 13.082069 11.137172 4.688180 11.499436 2.448148 48 H 10.403695 10.326808 6.323736 9.446146 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901103 0.0620181 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3308940447 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2910785651 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1457 486. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 203. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3101 590. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000624 -0.000003275 -0.000002061 2 9 0.000000380 -0.000003299 -0.000000839 3 9 0.000000137 0.000000049 -0.000000510 4 8 -0.000000219 0.000001350 0.000000640 5 7 -0.000000524 -0.000001700 0.000002962 6 7 0.000000320 0.000000158 -0.000001408 7 7 -0.000000844 -0.000000227 0.000003883 8 7 -0.000000920 -0.000002178 0.000005084 9 7 -0.000000396 0.000004789 0.000000368 10 6 0.000000067 -0.000000307 0.000000001 11 6 0.000000403 -0.000000561 -0.000001844 12 6 -0.000000155 -0.000001789 0.000001367 13 6 0.000000028 -0.000000187 -0.000000157 14 6 0.000000602 0.000000987 -0.000003109 15 6 0.000000441 -0.000001061 -0.000001677 16 6 0.000000195 -0.000001739 -0.000000494 17 6 -0.000000125 0.000001417 0.000000152 18 6 0.000000269 -0.000000682 -0.000001385 19 6 0.000000309 -0.000001666 -0.000000663 20 6 -0.000000115 0.000001517 0.000000029 21 6 -0.000000591 -0.000002875 0.000003696 22 6 0.000000541 -0.000002502 -0.000001610 23 6 0.000000044 -0.000000020 -0.000000470 24 6 0.000000224 0.000000488 -0.000000973 25 6 -0.000001074 -0.000000487 0.000005211 26 6 0.000000218 -0.000000239 -0.000001008 27 6 -0.000000035 0.000002315 -0.000000606 28 6 0.000000076 0.000000864 -0.000000620 29 6 -0.000000210 0.000003419 -0.000000239 30 6 -0.000000114 0.000002728 -0.000000315 31 6 -0.000000262 0.000003830 0.000000095 32 1 0.000000626 -0.000001792 -0.000002377 33 1 -0.000000246 -0.000001627 0.000001657 34 1 0.000000040 -0.000003163 0.000000770 35 1 0.000000406 0.000002202 -0.000002586 36 1 0.000000599 0.000001342 -0.000003177 37 1 0.000000892 0.000000731 -0.000004418 38 1 -0.000000511 0.000001433 0.000001905 39 1 -0.000000272 0.000002610 0.000000473 40 1 0.000000397 -0.000002883 -0.000001021 41 1 -0.000000234 0.000002785 0.000000235 42 1 -0.000000366 -0.000004168 0.000003054 43 1 0.000000594 -0.000003419 -0.000001687 44 1 -0.000001346 0.000000443 0.000006197 45 1 0.000000396 -0.000001633 -0.000001348 46 1 -0.000000072 0.000002850 -0.000000544 47 1 0.000000142 0.000000322 -0.000000706 48 1 -0.000000338 0.000004848 0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006197 RMS 0.000001817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000064 RMS 0.000000017 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 101 DE= -4.14D-11 DEPred=-8.70D-12 R= 4.76D+00 Trust test= 4.76D+00 RLast= 4.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 Eigenvalues --- 0.00080 0.00252 0.00327 0.00374 0.00653 Eigenvalues --- 0.00804 0.00985 0.01254 0.01452 0.01608 Eigenvalues --- 0.01758 0.01876 0.01964 0.02122 0.02125 Eigenvalues --- 0.02180 0.02182 0.02197 0.02231 0.02235 Eigenvalues --- 0.02243 0.02247 0.02256 0.02284 0.02289 Eigenvalues --- 0.02301 0.02316 0.02320 0.02333 0.02479 Eigenvalues --- 0.02537 0.02587 0.03194 0.03544 0.03979 Eigenvalues --- 0.04939 0.05223 0.05249 0.05389 0.05607 Eigenvalues --- 0.05677 0.05745 0.06025 0.06607 0.06699 Eigenvalues --- 0.07683 0.08306 0.08586 0.09390 0.12618 Eigenvalues --- 0.14612 0.15441 0.15530 0.15988 0.15996 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16021 Eigenvalues --- 0.16042 0.16071 0.16099 0.16564 0.17307 Eigenvalues --- 0.18176 0.19983 0.20762 0.21842 0.22211 Eigenvalues --- 0.22314 0.22855 0.23119 0.23948 0.24044 Eigenvalues --- 0.24285 0.24431 0.24731 0.24976 0.25079 Eigenvalues --- 0.25215 0.25849 0.26817 0.27157 0.27972 Eigenvalues --- 0.28814 0.29501 0.30107 0.30394 0.32212 Eigenvalues --- 0.32760 0.33302 0.33977 0.34777 0.34966 Eigenvalues --- 0.35003 0.35061 0.35353 0.35577 0.35917 Eigenvalues --- 0.35938 0.35961 0.36004 0.36030 0.36080 Eigenvalues --- 0.36157 0.36340 0.36472 0.36537 0.36917 Eigenvalues --- 0.37736 0.41895 0.42220 0.42608 0.43067 Eigenvalues --- 0.43559 0.44771 0.45407 0.46395 0.46901 Eigenvalues --- 0.47085 0.47520 0.48033 0.48196 0.48383 Eigenvalues --- 0.48640 0.50066 0.50114 0.51721 0.52672 Eigenvalues --- 0.53469 0.53830 0.56177 0.57153 0.61993 Eigenvalues --- 0.65246 0.66282 1.28927 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-6.15480639D-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= 7.98760420D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001673 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 -0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 -0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 -0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 -0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 -0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 -0.00000 0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 -0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 0.00000 0.00000 0.00000 0.00000 2.64378 R48 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 0.00000 0.00000 0.00000 0.00000 1.56033 A2 1.86440 -0.00000 0.00000 -0.00000 -0.00000 1.86440 A3 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A4 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A5 2.26836 -0.00000 0.00000 -0.00000 -0.00000 2.26836 A6 1.95327 -0.00000 0.00000 -0.00000 -0.00000 1.95327 A7 1.79047 -0.00000 0.00000 -0.00000 -0.00000 1.79047 A8 1.79172 0.00000 0.00000 0.00000 0.00000 1.79172 A9 1.87203 -0.00000 0.00000 0.00000 0.00000 1.87204 A10 1.89699 0.00000 0.00000 0.00000 0.00000 1.89699 A11 1.92939 -0.00000 0.00000 -0.00000 -0.00000 1.92939 A12 1.92145 -0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91219 0.00000 0.00000 -0.00000 -0.00000 1.91219 A14 1.93088 0.00000 0.00000 0.00000 0.00000 1.93088 A15 1.93906 -0.00000 0.00000 0.00000 0.00000 1.93906 A16 1.94826 -0.00000 0.00000 0.00000 0.00000 1.94826 A17 1.85396 0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92373 0.00000 0.00000 -0.00000 -0.00000 1.92373 A19 1.91261 0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.88394 -0.00000 0.00000 -0.00000 -0.00000 1.88394 A21 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A22 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A23 1.88101 -0.00000 0.00000 -0.00000 -0.00000 1.88101 A24 1.89126 -0.00000 0.00000 -0.00000 -0.00000 1.89125 A25 1.95427 -0.00000 0.00000 -0.00000 -0.00000 1.95427 A26 1.90673 0.00000 0.00000 -0.00000 -0.00000 1.90673 A27 2.13819 0.00000 0.00000 0.00000 0.00000 2.13819 A28 2.11118 -0.00000 0.00000 -0.00000 -0.00000 2.11118 A29 2.03382 -0.00000 0.00000 0.00000 0.00000 2.03382 A30 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A31 1.93000 -0.00000 0.00000 0.00000 0.00000 1.93000 A32 1.92164 -0.00000 0.00000 -0.00000 -0.00000 1.92164 A33 1.90154 0.00000 0.00000 -0.00000 -0.00000 1.90154 A34 1.89801 0.00000 0.00000 0.00000 0.00000 1.89801 A35 1.89487 0.00000 0.00000 0.00000 0.00000 1.89487 A36 1.98688 0.00000 0.00000 0.00000 0.00000 1.98688 A37 2.11701 -0.00000 0.00000 -0.00000 -0.00000 2.11701 A38 2.17928 0.00000 0.00000 0.00000 0.00000 2.17928 A39 2.07532 0.00000 0.00000 -0.00000 -0.00000 2.07532 A40 2.04815 -0.00000 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2.25156 -0.00000 0.00000 -0.00000 -0.00000 2.25156 A60 2.06724 -0.00000 0.00000 -0.00000 -0.00000 2.06724 A61 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A62 2.13285 -0.00000 0.00000 -0.00000 -0.00000 2.13285 A63 2.12396 -0.00000 0.00000 0.00000 0.00000 2.12396 A64 2.08457 -0.00000 0.00000 -0.00000 -0.00000 2.08456 A65 2.07466 0.00000 0.00000 0.00000 0.00000 2.07466 A66 2.00363 -0.00000 0.00000 -0.00000 -0.00000 2.00363 A67 2.12317 -0.00000 0.00000 -0.00000 -0.00000 2.12317 A68 2.15637 0.00000 0.00000 0.00000 0.00000 2.15637 A69 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10857 A70 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A71 2.07486 -0.00000 0.00000 0.00000 0.00000 2.07486 A72 2.10908 -0.00000 0.00000 -0.00000 -0.00000 2.10908 A73 2.07370 -0.00000 0.00000 -0.00000 -0.00000 2.07370 A74 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A75 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A76 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A77 2.09308 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00057 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.992318D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747127 -1.563785 2.599346 2 9 0 -3.557638 -0.956613 1.729434 3 9 0 -6.923136 -0.957271 -1.513390 4 8 0 -0.782905 0.324082 -1.209770 5 7 0 -2.191437 1.985874 0.816337 6 7 0 1.565465 -1.040964 0.233167 7 7 0 -1.983724 2.729467 -0.291370 8 7 0 -3.807489 3.454277 0.812063 9 7 0 8.668230 0.759176 -1.745497 10 6 0 -1.504157 -0.181157 -0.113054 11 6 0 -0.862873 -1.542500 0.272653 12 6 0 -1.381593 0.814053 1.060316 13 6 0 -2.968663 -0.393865 -0.487144 14 6 0 -0.774672 -2.470217 -0.935769 15 6 0 0.493707 -1.360430 0.886707 16 6 0 -3.929639 -0.773777 0.442634 17 6 0 -3.407239 -0.212313 -1.795936 18 6 0 2.658685 -0.932247 1.061397 19 6 0 -5.260513 -0.969848 0.133258 20 6 0 -4.733917 -0.398504 -2.159666 21 6 0 -3.287251 2.421196 1.450465 22 6 0 2.399400 -1.179323 2.382288 23 6 0 -5.637029 -0.774493 -1.183365 24 6 0 3.956219 -0.572928 0.480105 25 6 0 -2.977912 3.597058 -0.246082 26 6 0 5.120886 -0.526505 1.254034 27 6 0 4.038275 -0.268057 -0.882541 28 6 0 6.333158 -0.183573 0.688090 29 6 0 5.245830 0.075488 -1.460235 30 6 0 6.401974 0.119888 -0.675896 31 6 0 7.652160 0.472734 -1.265714 32 1 0 -1.515930 -1.984390 1.025793 33 1 0 -0.339399 1.116152 1.146247 34 1 0 -1.705975 0.376729 1.999342 35 1 0 -0.102078 -2.047195 -1.677548 36 1 0 -1.756509 -2.606818 -1.385841 37 1 0 -0.393724 -3.443810 -0.632929 38 1 0 -1.027710 1.259994 -1.300221 39 1 0 -2.679614 0.076289 -2.539474 40 1 0 -5.971672 -1.260258 0.890829 41 1 0 -5.066807 -0.256792 -3.176831 42 1 0 -3.654523 1.967370 2.355631 43 1 0 3.074137 -1.158228 3.220543 44 1 0 -3.100048 4.356493 -1.000016 45 1 0 5.085381 -0.764353 2.307549 46 1 0 3.139035 -0.303966 -1.478835 47 1 0 7.227472 -0.151361 1.293095 48 1 0 5.300234 0.310037 -2.513418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433555 0.000000 3 F 8.724414 4.673594 0.000000 4 O 4.518230 4.240075 6.279847 0.000000 5 N 4.941089 3.370234 6.039760 2.975000 0.000000 6 N 2.557699 5.337800 8.666822 3.075753 4.859644 7 N 5.851992 4.488657 6.283562 2.841004 1.350219 8 N 7.008556 4.512200 5.880199 4.799379 2.183541 9 N 9.328327 12.825401 15.687279 9.476300 11.224979 10 C 3.786431 2.865812 5.650541 1.406505 2.456043 11 C 2.829497 3.118851 6.345016 2.384973 3.809212 12 C 3.543187 2.884119 6.361623 2.398289 1.445177 13 C 4.970134 2.361524 4.124132 2.411467 2.822463 14 C 3.954053 4.139952 6.358165 2.807713 4.993381 15 C 1.743189 4.157721 7.805931 2.977000 4.291002 16 C 5.210342 1.351913 3.580603 3.719902 3.282785 17 C 6.197075 3.606222 3.605042 2.741977 3.624109 18 C 2.533413 6.252162 9.921766 4.310580 5.665613 19 C 6.521204 2.334039 2.340068 4.850459 4.315335 20 C 7.351730 4.101246 2.350015 4.127340 4.583237 21 C 5.785863 3.400078 5.780842 4.212658 1.338818 22 C 1.710243 5.996842 10.106200 5.028933 5.791930 23 C 7.462530 3.583495 1.340296 4.976956 4.846704 24 C 3.971303 7.626668 11.067163 5.110733 6.667397 25 C 6.971849 4.997466 6.157334 4.056984 2.084033 26 C 4.692077 8.702171 12.365381 6.453571 7.744269 27 C 4.963276 8.061911 11.001160 4.868417 6.839277 28 C 6.063137 9.975461 13.460106 7.382272 8.797253 29 C 6.277400 9.420205 12.212827 6.039054 8.009076 30 C 6.748278 10.302345 13.394783 7.207579 8.919382 31 C 8.171020 11.690744 14.647371 8.436560 10.174523 32 H 2.788262 2.391654 6.061378 3.296074 4.032763 33 H 3.236372 3.872147 7.397184 2.524853 2.072510 34 H 3.184857 2.297674 6.429433 3.339645 2.055364 35 H 4.387102 4.973710 6.909537 2.511035 5.181750 36 H 4.820563 3.958810 5.425063 3.093392 5.111904 37 H 3.909429 4.666611 7.042110 3.831607 5.900306 38 H 5.131316 4.526885 6.302201 0.971618 2.522099 39 H 6.390609 4.478994 4.486488 2.329597 3.891825 40 H 6.939267 2.573523 2.603335 5.817727 4.983282 41 H 8.299054 5.180616 2.589144 4.749585 5.407652 42 H 5.648273 2.991854 5.848647 4.864018 2.123768 43 H 2.442404 6.800330 11.063271 6.058192 6.587249 44 H 7.925014 5.990690 6.566249 4.655479 3.121625 45 H 4.420937 8.664465 12.603225 6.927698 7.920830 46 H 4.892845 7.454150 10.083416 3.981011 6.238999 47 H 6.759889 10.823928 14.448721 8.405743 9.670104 48 H 7.098053 9.902934 12.329514 6.221276 8.367846 6 7 8 9 10 6 N 0.000000 7 N 5.204616 0.000000 8 N 7.029292 2.251451 0.000000 9 N 7.589788 10.929806 13.017229 0.000000 10 C 3.206511 2.955252 4.401995 10.345364 0.000000 11 C 2.479903 4.452430 5.824904 10.010622 1.553470 12 C 3.579164 2.420420 3.594076 10.434296 1.543458 13 C 4.636367 3.280797 4.147260 11.761387 1.526422 14 C 2.980842 5.377153 6.881318 10.012644 2.539450 15 C 1.295314 4.924712 6.456567 8.845567 2.526196 16 C 5.505582 4.074073 4.245921 12.878050 2.557919 17 C 5.434308 3.597802 4.517271 12.114589 2.540626 18 C 1.375832 6.065483 7.817619 6.845012 4.390071 19 C 6.827079 4.960099 4.705841 14.160830 3.846155 20 C 6.769093 4.564898 4.953117 13.458429 3.829779 21 C 6.084178 2.197318 1.321159 12.486393 3.520832 22 C 2.309396 6.452819 7.903248 7.752071 4.739286 23 C 7.345304 5.140042 5.021100 14.398214 4.310249 24 C 2.448620 6.839876 8.752356 5.378741 5.506453 25 C 6.510238 1.320293 1.352130 12.080333 4.057654 26 C 3.734683 7.966500 9.785594 4.820146 6.773433 27 C 2.820812 6.752712 8.847795 4.820413 5.596268 28 C 4.865488 8.866548 10.774138 3.501954 7.878157 29 C 4.202281 7.789499 9.926839 3.501660 6.887895 30 C 5.056262 8.790773 10.842753 2.586243 7.931855 31 C 6.448704 9.944468 12.022076 1.159586 9.251721 32 H 3.318629 4.916726 5.905592 10.905242 2.132782 33 H 3.019167 2.715388 4.195969 9.467153 2.150700 34 H 3.978888 3.295434 3.911175 11.036041 2.194125 35 H 2.728376 5.317761 7.084803 9.208617 2.809905 36 H 4.013551 5.452103 6.765661 10.960586 2.750908 37 H 3.219039 6.383895 7.831053 10.050965 3.485432 38 H 3.790810 2.022646 4.123566 9.719071 1.926988 39 H 5.191964 3.546490 4.890369 11.396065 2.708411 40 H 7.568952 5.763612 5.188134 15.011830 4.704352 41 H 7.498669 5.171946 5.591886 13.846737 4.699460 42 H 6.387739 3.221642 2.148695 13.043360 3.915949 43 H 3.348770 7.282147 8.627442 7.722167 5.747027 44 H 7.240185 2.096561 2.144317 12.328374 4.891199 45 H 4.095044 8.302615 9.955725 5.620065 7.044250 46 H 2.439311 6.070786 8.223551 5.636788 4.841453 47 H 5.828650 9.780380 11.619052 3.483949 8.844178 48 H 4.828813 7.990444 10.192924 3.483507 7.232065 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053866 0.000000 15 C 1.500173 2.876676 3.848339 2.482303 0.000000 16 C 3.166210 3.065171 1.390071 3.838193 4.484122 17 C 3.538680 3.648951 1.392209 3.573294 4.871563 18 C 3.660040 4.401524 5.861303 4.259339 2.213818 19 C 4.436959 4.368954 2.443201 4.849402 5.816467 20 C 4.712737 4.803817 2.431764 4.633092 6.126479 21 C 4.793302 2.523224 3.432258 5.994422 5.377189 22 C 3.901907 4.474044 6.137319 4.769763 2.429245 23 C 5.049990 5.066194 2.783843 5.155512 6.497265 24 C 4.920035 5.545502 6.994399 5.290154 3.574140 25 C 5.581893 3.464106 3.998207 6.491668 6.157275 26 C 6.148229 6.642052 8.275874 6.582618 4.716053 27 C 5.194221 5.858381 7.019213 5.293090 4.109438 28 C 7.334994 7.787888 9.378127 7.641133 5.960171 29 C 6.552636 7.128913 8.285233 6.557601 5.491145 30 C 7.512741 8.005011 9.386607 7.634162 6.288139 31 C 8.884454 9.334645 10.684523 8.932039 7.696548 32 H 1.090399 2.801878 2.632334 2.152491 2.108864 33 H 2.847037 1.088493 3.444001 4.169688 2.625812 34 H 2.715827 1.085470 2.893234 4.193722 3.015672 35 H 2.153325 4.161706 3.516798 1.086999 2.720664 36 H 2.163783 4.222156 2.678457 1.088682 3.432408 37 H 2.157582 4.687468 3.994212 1.088447 2.727141 38 H 3.217930 2.428216 2.676498 3.756505 3.736842 39 H 3.718748 3.897133 2.125242 3.561653 4.885985 40 H 5.153798 5.039872 3.415774 5.639970 6.466156 41 H 5.587938 5.716723 3.414003 5.323912 6.974932 42 H 4.944826 2.859055 3.758617 6.230493 5.517228 43 H 4.933332 5.330103 7.130682 5.814601 3.485154 44 H 6.436051 4.443752 4.779769 7.212175 7.011277 45 H 6.334670 6.772644 8.533182 6.911535 4.843302 46 H 4.540588 5.304086 6.188336 4.506070 3.702657 47 H 8.272258 8.666153 10.353222 8.624340 6.853510 48 H 7.012701 7.594237 8.542595 6.864640 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619214 6.743744 0.000000 19 C 1.380356 2.780337 7.973491 0.000000 20 C 2.749484 1.388180 8.081503 2.420999 0.000000 21 C 3.411194 4.181972 6.837478 4.138596 4.803811 22 C 6.632003 7.218706 1.368586 7.986006 8.492540 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888504 7.715628 1.466494 9.231792 9.083902 25 C 4.525960 4.134933 7.348151 5.119647 4.765488 26 C 9.090189 9.062558 2.502832 10.451131 10.430095 27 C 8.093177 7.501538 2.474532 9.380396 8.865632 28 C 10.282685 10.052191 3.768504 11.633541 11.429614 29 C 9.409113 8.664359 3.750663 10.677790 10.015449 30 C 10.430339 9.878537 4.258800 11.741203 11.246260 31 C 11.773288 11.093274 5.685438 13.068102 12.448819 32 H 2.762544 3.831378 4.305309 3.980932 4.797669 33 H 4.117855 4.453414 3.632031 5.440120 5.703949 34 H 2.948167 4.200643 4.652249 4.234416 5.202573 35 H 4.557081 3.782181 4.045583 5.572176 4.940096 36 H 3.380215 2.937131 5.318562 4.155163 3.786874 37 H 4.559453 4.569073 4.300685 5.513000 5.517435 38 H 3.949046 2.841756 4.896189 4.994364 4.150329 39 H 3.343374 1.079620 6.517734 3.859914 2.142392 40 H 2.146494 3.859172 8.638272 1.078888 3.402966 41 H 3.828962 2.159402 8.837536 3.391557 1.079593 42 H 3.353973 4.695495 7.066783 4.018133 5.210601 43 H 7.544366 8.250336 2.210335 8.890063 9.512599 44 H 5.393434 4.647778 8.085987 5.858482 5.159875 45 H 9.205900 9.448171 2.733119 10.573897 10.793909 46 H 7.340226 6.554590 2.660498 8.578732 7.902901 47 H 11.206776 11.074425 4.640827 12.568409 12.452207 48 H 9.752101 8.752584 4.615231 10.962317 10.065355 21 22 23 24 25 21 C 0.000000 22 C 6.794854 0.000000 23 C 4.761402 8.801248 0.000000 24 C 7.897736 2.531738 9.738489 0.000000 25 C 2.087250 7.657521 5.201909 8.123934 0.000000 26 C 8.912032 3.017551 11.033366 1.399133 9.211116 27 C 8.144835 3.765026 9.693219 1.398743 8.035613 28 C 9.995915 4.397303 12.130001 2.417581 10.092664 29 C 9.316008 4.943855 10.919512 2.418359 9.028042 30 C 10.183246 5.202022 12.082840 2.792499 10.012877 31 C 11.438743 6.605202 13.347843 4.219155 11.126521 32 H 4.767296 4.221139 4.829875 5.677535 5.908267 33 H 3.238135 3.781273 6.088227 4.663590 3.880106 34 H 2.642262 4.407046 5.187304 5.938886 4.126775 35 H 6.316353 4.846944 5.700848 4.826873 6.494390 36 H 5.972330 5.788619 4.296144 6.344581 6.424869 37 H 6.863769 4.692651 5.909356 5.329428 7.510093 38 H 3.744355 5.590727 5.039704 5.600778 3.221236 39 H 4.667701 7.183084 3.362910 7.319400 4.212415 40 H 4.590470 8.503284 2.156440 9.960127 5.817962 41 H 5.634741 9.354096 2.137071 9.741053 5.273038 42 H 1.077113 6.822931 4.896186 8.239788 3.143660 43 H 7.510840 1.076284 9.768628 2.937797 8.441418 44 H 3.128142 8.504655 5.726858 8.733891 1.077067 45 H 8.999072 2.718875 11.276377 2.156665 9.516283 46 H 7.569971 4.027602 8.793634 2.139527 7.358988 47 H 10.825997 5.055030 13.115508 3.397024 10.980418 48 H 9.690938 5.882259 11.071088 3.398115 9.190921 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798886 6.118556 8.060097 7.492985 8.367612 33 H 5.703040 5.019567 6.813385 6.250721 7.053996 34 H 6.926569 6.458902 8.164618 7.770908 8.541762 35 H 6.179485 4.576013 7.105040 5.757876 6.928366 36 H 7.654750 6.269181 8.695747 7.498870 8.631326 37 H 6.517839 5.458052 7.591125 6.698841 7.673545 38 H 6.893550 5.307882 7.760132 6.386389 7.542534 39 H 8.694934 6.927773 9.576783 7.998589 9.270926 40 H 11.122731 10.214125 12.353509 11.538807 12.548567 41 H 11.112804 9.389697 12.037532 10.459808 11.744339 42 H 9.189165 8.640720 10.351861 9.866932 10.664731 43 H 2.907820 4.307815 4.240813 5.305469 5.281128 44 H 9.823857 8.506229 10.604116 9.391085 10.408760 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372369 3.318447 0.000000 34 H 9.911836 2.561015 1.772582 0.000000 35 H 8.163814 3.051389 4.246988 4.686941 0.000000 36 H 9.900561 2.502253 4.720187 4.512601 1.770709 37 H 8.970840 2.478026 4.895066 4.821553 1.768282 38 H 8.715567 4.021781 2.545519 3.482430 3.454948 39 H 10.417542 4.279216 4.488035 4.651784 3.449028 40 H 13.901896 4.516217 6.118419 4.701563 6.455072 41 H 12.882418 5.766747 6.551516 6.203975 5.486522 42 H 11.966167 4.685986 3.630046 2.540457 6.708438 43 H 6.613988 5.154433 4.596492 5.166904 5.905075 44 H 11.435215 6.842523 4.767329 5.174756 7.103104 45 H 4.570224 6.834376 5.857744 6.893445 6.666065 46 H 4.584428 5.546682 4.583371 6.002931 3.685533 47 H 2.667837 8.937478 7.673702 8.976867 8.132725 48 H 2.667356 8.015641 6.771147 8.334052 5.953168 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935824 4.793014 0.000000 39 H 3.063014 4.609914 2.380271 0.000000 40 H 4.976348 6.180877 5.966165 4.938723 0.000000 41 H 4.437155 6.202115 4.704955 2.493162 4.286208 42 H 6.206792 6.988932 4.556949 5.337480 4.234667 43 H 6.830251 5.665615 6.565840 8.234530 9.341554 44 H 7.102228 8.264603 3.738049 4.568024 6.585545 45 H 7.990448 6.771004 7.381319 9.192142 11.158469 46 H 5.410926 4.801517 4.454171 5.926738 9.462282 47 H 9.691123 8.522465 8.767282 10.625007 13.251749 48 H 7.718620 7.074516 6.512845 7.983314 11.878998 41 42 43 44 45 41 H 0.000000 42 H 6.127771 0.000000 43 H 10.392976 7.469425 0.000000 44 H 5.467089 4.156406 9.292245 0.000000 45 H 11.550020 9.156995 2.243613 10.206091 0.000000 46 H 8.379812 8.124933 4.776833 7.802262 4.282164 47 H 13.082073 11.137137 4.688180 11.499425 2.448148 48 H 10.403699 10.326765 6.323735 9.446107 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901099 0.0620183 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3312562582 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2914407847 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2496 2072. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3096. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2395 755. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 3 cycles NFock= 3 Conv=0.32D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000662 -0.000003241 -0.000001962 2 9 0.000000410 -0.000003330 -0.000000815 3 9 0.000000105 0.000000044 -0.000000541 4 8 -0.000000223 0.000001362 0.000000637 5 7 -0.000000554 -0.000001767 0.000003070 6 7 0.000000275 0.000000090 -0.000001378 7 7 -0.000000727 -0.000000224 0.000004020 8 7 -0.000000956 -0.000002213 0.000005073 9 7 -0.000000426 0.000004754 0.000000393 10 6 -0.000000032 -0.000000266 0.000000065 11 6 0.000000418 -0.000000643 -0.000001865 12 6 -0.000000188 -0.000001784 0.000001303 13 6 0.000000015 -0.000000224 -0.000000094 14 6 0.000000584 0.000001049 -0.000003090 15 6 0.000000466 -0.000001017 -0.000001771 16 6 0.000000213 -0.000001686 -0.000000675 17 6 -0.000000078 0.000001426 0.000000207 18 6 0.000000302 -0.000000663 -0.000001354 19 6 0.000000303 -0.000001678 -0.000000693 20 6 -0.000000121 0.000001533 -0.000000004 21 6 -0.000000516 -0.000002841 0.000003498 22 6 0.000000502 -0.000002495 -0.000001642 23 6 0.000000078 -0.000000052 -0.000000316 24 6 0.000000148 0.000000471 -0.000001008 25 6 -0.000001179 -0.000000458 0.000005206 26 6 0.000000270 -0.000000209 -0.000001011 27 6 -0.000000031 0.000002314 -0.000000609 28 6 0.000000111 0.000000884 -0.000000709 29 6 -0.000000174 0.000003420 -0.000000212 30 6 -0.000000151 0.000002693 -0.000000242 31 6 -0.000000220 0.000003871 0.000000048 32 1 0.000000638 -0.000001812 -0.000002384 33 1 -0.000000240 -0.000001636 0.000001649 34 1 0.000000051 -0.000003130 0.000000761 35 1 0.000000402 0.000002191 -0.000002580 36 1 0.000000592 0.000001340 -0.000003183 37 1 0.000000895 0.000000719 -0.000004421 38 1 -0.000000495 0.000001448 0.000001893 39 1 -0.000000273 0.000002626 0.000000459 40 1 0.000000415 -0.000002889 -0.000001032 41 1 -0.000000242 0.000002795 0.000000220 42 1 -0.000000376 -0.000004167 0.000003060 43 1 0.000000583 -0.000003424 -0.000001677 44 1 -0.000001346 0.000000447 0.000006207 45 1 0.000000391 -0.000001639 -0.000001316 46 1 -0.000000066 0.000002850 -0.000000542 47 1 0.000000119 0.000000321 -0.000000712 48 1 -0.000000335 0.000004836 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006207 RMS 0.000001817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000100 RMS 0.000000026 Search for a local minimum. Step number 102 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 102 DE= 5.91D-12 DEPred=-2.99D-12 R=-1.98D+00 Trust test=-1.98D+00 RLast= 4.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 Eigenvalues --- 0.00081 0.00213 0.00298 0.00383 0.00657 Eigenvalues --- 0.00815 0.00988 0.01287 0.01449 0.01605 Eigenvalues --- 0.01771 0.01876 0.01961 0.02122 0.02125 Eigenvalues --- 0.02180 0.02186 0.02198 0.02231 0.02234 Eigenvalues --- 0.02243 0.02247 0.02256 0.02284 0.02289 Eigenvalues --- 0.02301 0.02316 0.02320 0.02333 0.02483 Eigenvalues --- 0.02537 0.02585 0.03186 0.03530 0.04030 Eigenvalues --- 0.04938 0.05229 0.05248 0.05404 0.05618 Eigenvalues --- 0.05679 0.05745 0.06021 0.06609 0.06718 Eigenvalues --- 0.07652 0.08284 0.08614 0.09395 0.12625 Eigenvalues --- 0.14779 0.15374 0.15590 0.15988 0.15999 Eigenvalues --- 0.16001 0.16003 0.16009 0.16015 0.16020 Eigenvalues --- 0.16040 0.16078 0.16104 0.16554 0.17317 Eigenvalues --- 0.18223 0.19969 0.20741 0.21843 0.22172 Eigenvalues --- 0.22419 0.22860 0.23121 0.23991 0.24052 Eigenvalues --- 0.24315 0.24415 0.24729 0.24978 0.25061 Eigenvalues --- 0.25207 0.25860 0.26866 0.27288 0.27966 Eigenvalues --- 0.28833 0.29502 0.30208 0.30477 0.32168 Eigenvalues --- 0.32810 0.33387 0.33988 0.34768 0.34967 Eigenvalues --- 0.35003 0.35067 0.35333 0.35573 0.35920 Eigenvalues --- 0.35941 0.35959 0.36004 0.36032 0.36083 Eigenvalues --- 0.36157 0.36350 0.36475 0.36554 0.36928 Eigenvalues --- 0.37672 0.41862 0.42160 0.42598 0.43067 Eigenvalues --- 0.43580 0.44866 0.45508 0.46428 0.46993 Eigenvalues --- 0.47129 0.47585 0.48029 0.48180 0.48393 Eigenvalues --- 0.48696 0.50046 0.50279 0.51745 0.52661 Eigenvalues --- 0.53440 0.53839 0.56230 0.57206 0.62413 Eigenvalues --- 0.65185 0.66797 1.28925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-1.44565101D-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= 8.07237616D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004614 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55475 R4 2.53279 0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 -0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 -0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 -0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 -0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 -0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 -0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 -0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 -0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R42 2.03536 0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 0.00000 0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 -0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 -0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 -0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 0.00000 0.00000 0.00000 0.00000 1.86440 A3 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A4 1.91285 -0.00000 0.00000 -0.00000 -0.00000 1.91285 A5 2.26836 0.00000 0.00000 0.00000 0.00000 2.26836 A6 1.95327 0.00000 0.00000 0.00000 0.00000 1.95327 A7 1.79047 0.00000 0.00000 0.00000 0.00000 1.79047 A8 1.79172 -0.00000 0.00000 -0.00000 -0.00000 1.79172 A9 1.87204 0.00000 0.00000 -0.00000 -0.00000 1.87203 A10 1.89699 0.00000 0.00000 0.00000 0.00000 1.89699 A11 1.92939 0.00000 0.00000 0.00000 0.00000 1.92939 A12 1.92145 0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91219 -0.00000 0.00000 0.00000 0.00000 1.91219 A14 1.93088 -0.00000 0.00000 -0.00000 -0.00000 1.93088 A15 1.93906 0.00000 0.00000 -0.00000 -0.00000 1.93906 A16 1.94826 0.00000 0.00000 -0.00000 -0.00000 1.94826 A17 1.85396 -0.00000 0.00000 0.00000 0.00000 1.85396 A18 1.92373 -0.00000 0.00000 0.00000 0.00000 1.92373 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.88394 0.00000 0.00000 0.00000 0.00000 1.88394 A21 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A22 1.90162 0.00000 0.00000 -0.00000 -0.00000 1.90162 A23 1.88101 0.00000 0.00000 0.00000 0.00000 1.88101 A24 1.89125 0.00000 0.00000 0.00000 0.00000 1.89126 A25 1.95427 -0.00000 0.00000 -0.00000 -0.00000 1.95427 A26 1.90673 -0.00000 0.00000 -0.00000 -0.00000 1.90673 A27 2.13819 -0.00000 0.00000 0.00000 0.00000 2.13819 A28 2.11118 0.00000 0.00000 -0.00000 -0.00000 2.11118 A29 2.03382 0.00000 0.00000 -0.00000 -0.00000 2.03382 A30 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A31 1.93000 0.00000 0.00000 -0.00000 -0.00000 1.93000 A32 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A33 1.90154 -0.00000 0.00000 0.00000 0.00000 1.90154 A34 1.89801 -0.00000 0.00000 -0.00000 -0.00000 1.89801 A35 1.89487 -0.00000 0.00000 -0.00000 -0.00000 1.89487 A36 1.98688 -0.00000 0.00000 -0.00000 -0.00000 1.98688 A37 2.11701 0.00000 0.00000 0.00000 0.00000 2.11701 A38 2.17928 -0.00000 0.00000 -0.00000 -0.00000 2.17928 A39 2.07532 -0.00000 0.00000 0.00000 0.00000 2.07532 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3.13587 -0.00000 0.00000 -0.00000 -0.00000 3.13587 D84 -0.00559 0.00000 0.00000 -0.00000 -0.00000 -0.00559 D85 0.00358 0.00000 0.00000 0.00000 0.00000 0.00358 D86 -3.13963 -0.00000 0.00000 -0.00000 -0.00000 -3.13963 D87 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13976 D88 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D89 -3.07209 0.00000 0.00000 -0.00003 -0.00003 -3.07212 D90 0.06919 -0.00000 0.00000 -0.00003 -0.00003 0.06916 D91 0.07133 -0.00000 0.00000 -0.00003 -0.00003 0.07129 D92 -3.07057 -0.00000 0.00000 -0.00003 -0.00003 -3.07061 D93 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D94 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D95 -0.00254 0.00000 0.00000 -0.00000 -0.00000 -0.00254 D96 3.13806 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D98 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D99 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13968 -0.00000 0.00000 -0.00000 -0.00000 -3.13968 D102 0.00713 -0.00000 0.00000 -0.00000 -0.00000 0.00713 D103 0.00222 -0.00000 0.00000 -0.00000 -0.00000 0.00222 D104 -3.13416 0.00000 0.00000 -0.00000 -0.00000 -3.13416 D105 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D106 0.00050 0.00000 0.00000 0.00000 0.00000 0.00051 D107 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D108 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D109 -0.00167 -0.00000 0.00000 0.00000 0.00000 -0.00166 D110 -3.14043 0.00000 0.00000 -0.00000 -0.00000 -3.14043 D111 3.13478 -0.00000 0.00000 0.00000 0.00000 3.13478 D112 -0.00398 -0.00000 0.00000 0.00000 0.00000 -0.00398 D113 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D114 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D115 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13903 -0.00000 0.00000 0.00000 0.00000 3.13903 D120 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 0.00000 0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.147728D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747132 -1.563729 2.599354 2 9 0 -3.557647 -0.956655 1.729419 3 9 0 -6.923119 -0.957291 -1.513431 4 8 0 -0.782904 0.324119 -1.209740 5 7 0 -2.191472 1.985874 0.816370 6 7 0 1.565474 -1.040955 0.233166 7 7 0 -1.983745 2.729487 -0.291321 8 7 0 -3.807546 3.454252 0.812081 9 7 0 8.668257 0.759086 -1.745528 10 6 0 -1.504161 -0.181140 -0.113038 11 6 0 -0.862865 -1.542481 0.272657 12 6 0 -1.381620 0.814057 1.060345 13 6 0 -2.968661 -0.393858 -0.487143 14 6 0 -0.774659 -2.470187 -0.935773 15 6 0 0.493714 -1.360405 0.886710 16 6 0 -3.929641 -0.773800 0.442620 17 6 0 -3.407229 -0.212285 -1.795935 18 6 0 2.658694 -0.932226 1.061395 19 6 0 -5.260510 -0.969881 0.133229 20 6 0 -4.733903 -0.398485 -2.159679 21 6 0 -3.287307 2.421170 1.450479 22 6 0 2.399406 -1.179276 2.382290 23 6 0 -5.637018 -0.774504 -1.183393 24 6 0 3.956230 -0.572927 0.480097 25 6 0 -2.977947 3.597061 -0.246043 26 6 0 5.120891 -0.526461 1.254034 27 6 0 4.038298 -0.268121 -0.882563 28 6 0 6.333167 -0.183552 0.688083 29 6 0 5.245856 0.075402 -1.460263 30 6 0 6.401993 0.119844 -0.675916 31 6 0 7.652183 0.472665 -1.265741 32 1 0 -1.515918 -1.984383 1.025795 33 1 0 -0.339430 1.116167 1.146291 34 1 0 -1.706008 0.376720 1.999362 35 1 0 -0.102073 -2.047152 -1.677551 36 1 0 -1.756497 -2.606794 -1.385841 37 1 0 -0.393700 -3.443779 -0.632942 38 1 0 -1.027712 1.260031 -1.300180 39 1 0 -2.679602 0.076341 -2.539462 40 1 0 -5.971670 -1.260315 0.890789 41 1 0 -5.066787 -0.256755 -3.176844 42 1 0 -3.654593 1.967325 2.355630 43 1 0 3.074142 -1.158170 3.220546 44 1 0 -3.100078 4.356506 -0.999967 45 1 0 5.085378 -0.764256 2.307561 46 1 0 3.139063 -0.304061 -1.478863 47 1 0 7.227475 -0.151306 1.293094 48 1 0 5.300269 0.309900 -2.513457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433560 0.000000 3 F 8.724421 4.673594 0.000000 4 O 4.518206 4.240076 6.279848 0.000000 5 N 4.941063 3.370248 6.039759 2.974999 0.000000 6 N 2.557699 5.337813 8.666822 3.075757 4.859677 7 N 5.851957 4.488675 6.283575 2.841005 1.350219 8 N 7.008536 4.512212 5.880180 4.799371 2.183541 9 N 9.328327 12.825434 15.687282 9.476323 11.225062 10 C 3.786416 2.865812 5.650541 1.406505 2.456042 11 C 2.829499 3.118846 6.345017 2.384973 3.809213 12 C 3.543163 2.884125 6.361621 2.398289 1.445177 13 C 4.970129 2.361524 4.124132 2.411467 2.822462 14 C 3.954066 4.139934 6.358153 2.807717 4.993380 15 C 1.743190 4.157728 7.805933 2.976992 4.291008 16 C 5.210345 1.351913 3.580603 3.719902 3.282791 17 C 6.197071 3.606222 3.605042 2.741977 3.624101 18 C 2.533414 6.252180 9.921769 4.310574 5.665637 19 C 6.521211 2.334039 2.340068 4.850459 4.315340 20 C 7.351730 4.101246 2.350015 4.127340 4.583230 21 C 5.785848 3.400087 5.780821 4.212651 1.338818 22 C 1.710243 5.996856 10.106206 5.028914 5.791928 23 C 7.462535 3.583495 1.340296 4.976956 4.846703 24 C 3.971304 7.626691 11.067165 5.110737 6.667442 25 C 6.971819 4.997483 6.157336 4.056979 2.084033 26 C 4.692076 8.702189 12.365382 6.453562 7.744290 27 C 4.963277 8.061942 11.001164 4.868447 6.839363 28 C 6.063137 9.975483 13.460106 7.382271 8.797290 29 C 6.277401 9.420238 12.212831 6.039087 8.009170 30 C 6.748279 10.302375 13.394785 7.207596 8.919452 31 C 8.171021 11.690776 14.647374 8.436580 10.174602 32 H 2.788267 2.391647 6.061387 3.296075 4.032762 33 H 3.236333 3.872151 7.397183 2.524855 2.072510 34 H 3.184844 2.297678 6.429429 3.339645 2.055364 35 H 4.387113 4.973693 6.909516 2.511036 5.181749 36 H 4.820573 3.958782 5.425047 3.093404 5.111902 37 H 3.909453 4.666594 7.042102 3.831609 5.900306 38 H 5.131283 4.526891 6.302208 0.971618 2.522096 39 H 6.390601 4.478995 4.486488 2.329597 3.891812 40 H 6.939277 2.573522 2.603335 5.817728 4.983290 41 H 8.299054 5.180616 2.589143 4.749586 5.407641 42 H 5.648268 2.991855 5.848613 4.864010 2.123768 43 H 2.442403 6.800346 11.063278 6.058170 6.587242 44 H 7.924981 5.990710 6.566258 4.655475 3.121626 45 H 4.420937 8.664477 12.603224 6.927676 7.920821 46 H 4.892847 7.454186 10.083423 3.981063 6.239110 47 H 6.759889 10.823947 14.448720 8.405735 9.670127 48 H 7.098055 9.902971 12.329519 6.221323 8.367963 6 7 8 9 10 6 N 0.000000 7 N 5.204639 0.000000 8 N 7.029322 2.251452 0.000000 9 N 7.589790 10.929882 13.017332 0.000000 10 C 3.206524 2.955256 4.401989 10.345392 0.000000 11 C 2.479903 4.452433 5.824901 10.010623 1.553471 12 C 3.579197 2.420419 3.594076 10.434364 1.543458 13 C 4.636373 3.280807 4.147247 11.761406 1.526422 14 C 2.980830 5.377157 6.881306 10.012621 2.539449 15 C 1.295314 4.924711 6.456573 8.845568 2.526196 16 C 5.505590 4.074089 4.245919 12.878072 2.557919 17 C 5.434309 3.597804 4.517244 12.114597 2.540626 18 C 1.375833 6.065494 7.817647 6.845013 4.390078 19 C 6.827085 4.960116 4.705836 14.160847 3.846155 20 C 6.769093 4.564903 4.953087 13.458431 3.829779 21 C 6.084213 2.197318 1.321158 12.486492 3.520825 22 C 2.309396 6.452801 7.903252 7.752072 4.739280 23 C 7.345306 5.140054 5.021082 14.398221 4.310249 24 C 2.448620 6.839907 8.752406 5.378741 5.506467 25 C 6.510262 1.320293 1.352131 12.080423 4.057652 26 C 3.734685 7.966503 9.785622 4.820146 6.773437 27 C 2.820812 6.752793 8.847890 4.820413 5.596301 28 C 4.865489 8.866569 10.774184 3.501953 7.878167 29 C 4.202282 7.789591 9.926947 3.501660 6.887929 30 C 5.056264 8.790833 10.842837 2.586243 7.931879 31 C 6.448705 9.944538 12.022171 1.159586 9.251747 32 H 3.318628 4.916730 5.905589 10.905240 2.132783 33 H 3.019210 2.715383 4.195971 9.467235 2.150701 34 H 3.978925 3.295434 3.911177 11.036112 2.194125 35 H 2.728366 5.317763 7.084790 9.208598 2.809903 36 H 4.013542 5.452111 6.765645 10.960566 2.750909 37 H 3.219016 6.383898 7.831045 10.050919 3.485432 38 H 3.790818 2.022646 4.123558 9.719109 1.926989 39 H 5.191964 3.546483 4.890336 11.396069 2.708411 40 H 7.568958 5.763632 5.188137 15.011849 4.704352 41 H 7.498667 5.171947 5.591850 13.846733 4.699460 42 H 6.387777 3.221642 2.148695 13.043465 3.915939 43 H 3.348770 7.282122 8.627443 7.722168 5.747020 44 H 7.240205 2.096561 2.144317 12.328462 4.891199 45 H 4.095046 8.302585 9.955721 5.620064 7.044243 46 H 2.439311 6.070900 8.223669 5.636788 4.841500 47 H 5.828652 9.780384 11.619084 3.483948 8.844183 48 H 4.828814 7.990566 10.193059 3.483508 7.232109 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524377 0.000000 14 C 1.526015 3.890906 3.053859 0.000000 15 C 1.500173 2.876684 3.848341 2.482303 0.000000 16 C 3.166207 3.065173 1.390071 3.838177 4.484126 17 C 3.538684 3.648946 1.392209 3.573294 4.871563 18 C 3.660041 4.401549 5.861308 4.259333 2.213818 19 C 4.436957 4.368955 2.443201 4.849385 5.816470 20 C 4.712740 4.803813 2.431764 4.633088 6.126480 21 C 4.793299 2.523224 3.432244 5.994412 5.377199 22 C 3.901908 4.474044 6.137318 4.769768 2.429245 23 C 5.049990 5.066192 2.783843 5.155501 6.497267 24 C 4.920035 5.545544 6.994408 5.290142 3.574140 25 C 5.581892 3.464105 3.998206 6.491665 6.157275 26 C 6.148231 6.642074 8.275877 6.582616 4.716053 27 C 5.194221 5.858456 7.019234 5.293060 4.109439 28 C 7.334995 7.787922 9.378133 7.641126 5.960172 29 C 6.552636 7.128991 8.285256 6.557570 5.491146 30 C 7.512741 8.005071 9.386622 7.634142 6.288140 31 C 8.884455 9.334710 10.684540 8.932017 7.696550 32 H 1.090399 2.801874 2.632340 2.152491 2.108865 33 H 2.847039 1.088493 3.444000 4.169694 2.625818 34 H 2.715830 1.085470 2.893232 4.193722 3.015688 35 H 2.153325 4.161710 3.516785 1.086999 2.720665 36 H 2.163783 4.222154 2.678449 1.088682 3.432408 37 H 2.157582 4.687470 3.994208 1.088447 2.727139 38 H 3.217930 2.428214 2.676502 3.756509 3.736832 39 H 3.718754 3.897127 2.125242 3.561662 4.885983 40 H 5.153794 5.039875 3.415774 5.639950 6.466160 41 H 5.587943 5.716718 3.414003 5.323912 6.974932 42 H 4.944821 2.859056 3.758596 6.230479 5.517242 43 H 4.933333 5.330099 7.130680 5.814606 3.485154 44 H 6.436051 4.443752 4.779772 7.212173 7.011274 45 H 6.334672 6.772642 8.533177 6.911545 4.843304 46 H 4.540588 5.304181 6.188365 4.506026 3.702658 47 H 8.272259 8.666176 10.353225 8.624338 6.853511 48 H 7.012701 7.594331 8.542624 6.864599 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619224 6.743743 0.000000 19 C 1.380356 2.780337 7.973499 0.000000 20 C 2.749483 1.388180 8.081502 2.420999 0.000000 21 C 3.411188 4.181945 6.837512 4.138586 4.803783 22 C 6.632011 7.218702 1.368586 7.986015 8.492539 23 C 2.357765 2.379759 8.595509 1.383266 1.382079 24 C 7.888518 7.715628 1.466494 9.231803 9.083901 25 C 4.525970 4.134920 7.348167 5.119658 4.765477 26 C 9.090198 9.062552 2.502832 10.451139 10.430090 27 C 8.093199 7.501549 2.474533 9.380411 8.865637 28 C 10.282697 10.052188 3.768504 11.633551 11.429609 29 C 9.409136 8.664371 3.750664 10.677807 10.015455 30 C 10.430358 9.878542 4.258801 11.741217 11.246261 31 C 11.773309 11.093280 5.685439 13.068117 12.448821 32 H 2.762547 3.831390 4.305309 3.980937 4.797682 33 H 4.117856 4.453411 3.632061 5.440121 5.703946 34 H 2.948167 4.200638 4.652284 4.234415 5.202568 35 H 4.557063 3.782170 4.045580 5.572154 4.940081 36 H 3.380191 2.937137 5.318557 4.155137 3.786873 37 H 4.559441 4.569077 4.300672 5.512987 5.517436 38 H 3.949052 2.841758 4.896184 4.994371 4.150333 39 H 3.343374 1.079620 6.517728 3.859914 2.142392 40 H 2.146494 3.859172 8.638283 1.078888 3.402966 41 H 3.828962 2.159402 8.837532 3.391557 1.079594 42 H 3.353956 4.695463 7.066826 4.018110 5.210564 43 H 7.544375 8.250331 2.210336 8.890073 9.512598 44 H 5.393447 4.647769 8.085997 5.858498 5.159870 45 H 9.205904 9.448160 2.733119 10.573901 10.793901 46 H 7.340254 6.554609 2.660499 8.578752 7.902912 47 H 11.206785 11.074419 4.640827 12.568417 12.452200 48 H 9.752129 8.752602 4.615231 10.962337 10.065365 21 22 23 24 25 21 C 0.000000 22 C 6.794865 0.000000 23 C 4.761381 8.801253 0.000000 24 C 7.897790 2.531739 9.738493 0.000000 25 C 2.087250 7.657510 5.201910 8.123971 0.000000 26 C 8.912066 3.017550 11.033367 1.399133 9.211127 27 C 8.144928 3.765027 9.693227 1.398743 8.035701 28 C 9.995966 4.397303 12.130003 2.417581 10.092694 29 C 9.316111 4.943856 10.919521 2.418359 9.028143 30 C 10.183329 5.202023 12.082846 2.792499 10.012947 31 C 11.438836 6.605203 13.347849 4.219156 11.126603 32 H 4.767292 4.221142 4.829885 5.677534 5.908267 33 H 3.238139 3.781266 6.088227 4.663641 3.880104 34 H 2.642263 4.407060 5.187301 5.938934 4.126775 35 H 6.316343 4.846949 5.700828 4.826863 6.494383 36 H 5.972312 5.788623 4.296128 6.344572 6.424866 37 H 6.863762 4.692658 5.909349 5.329403 7.510090 38 H 3.744348 5.590702 5.039710 5.600786 3.221231 39 H 4.667672 7.183074 3.362910 7.319396 4.212393 40 H 4.590467 8.503297 2.156440 9.960139 5.817978 41 H 5.634709 9.354092 2.137071 9.741048 5.273020 42 H 1.077113 6.822955 4.896153 8.239851 3.143659 43 H 7.510849 1.076284 9.768633 2.937797 8.441401 44 H 3.128142 8.504638 5.726865 8.733921 1.077067 45 H 8.999077 2.718873 11.276375 2.156666 9.516260 46 H 7.570084 4.027604 8.793646 2.139527 7.359104 47 H 10.826035 5.055029 13.115508 3.397024 10.980430 48 H 9.691064 5.882260 11.071099 3.398115 9.191053 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783031 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798887 6.118553 8.060097 7.492982 8.367610 33 H 5.703064 5.019661 6.813425 6.250819 7.054068 34 H 6.926601 6.458975 8.164660 7.770985 8.541825 35 H 6.179486 4.575984 7.105036 5.757846 6.928349 36 H 7.654749 6.269157 8.695741 7.498844 8.631309 37 H 6.517832 5.457995 7.591108 6.698782 7.673506 38 H 6.893539 5.307929 7.760133 6.386441 7.542562 39 H 8.694923 6.927781 9.576774 7.998598 9.270926 40 H 11.122743 10.214141 12.353522 11.538825 12.548583 41 H 11.112794 9.389697 12.037523 10.459808 11.744333 42 H 9.189212 8.640815 10.351924 9.867037 10.664820 43 H 2.907818 4.307817 4.240812 5.305470 5.281129 44 H 9.823860 8.506313 10.604138 9.391184 10.408826 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140774 3.386906 47 H 2.140084 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141610 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764338 0.000000 33 H 8.372447 3.318441 0.000000 34 H 9.911904 2.561010 1.772582 0.000000 35 H 8.163795 3.051389 4.247000 4.686945 0.000000 36 H 9.900543 2.502252 4.720192 4.512595 1.770709 37 H 8.970797 2.478027 4.895071 4.821554 1.768281 38 H 8.715601 4.021782 2.545516 3.482428 3.454950 39 H 10.417544 4.279229 4.488031 4.651778 3.449025 40 H 13.901914 4.516219 6.118421 4.701563 6.455049 41 H 12.882413 5.766762 6.551512 6.203969 5.486509 42 H 11.966266 4.685978 3.630052 2.540460 6.708426 43 H 6.613989 5.154436 4.596478 5.166915 5.905081 44 H 11.435295 6.842525 4.767326 5.174757 7.103097 45 H 4.570224 6.834379 5.857737 6.893456 6.666077 46 H 4.584428 5.546678 4.583492 6.003018 3.685486 47 H 2.667837 8.937479 7.673727 8.976900 8.132726 48 H 2.667356 8.015637 6.771264 8.334142 5.953128 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935836 4.793016 0.000000 39 H 3.063034 4.609925 2.380270 0.000000 40 H 4.976318 6.180860 5.966173 4.938723 0.000000 41 H 4.437160 6.202120 4.704958 2.493162 4.286208 42 H 6.206766 6.988922 4.556942 5.337449 4.234650 43 H 6.830255 5.665625 6.565811 8.234518 9.341570 44 H 7.102230 8.264601 3.738046 4.568004 6.585567 45 H 7.990458 6.771019 7.381287 9.192125 11.158478 46 H 5.410891 4.801439 4.454248 5.926757 9.462301 47 H 9.691123 8.522458 8.767272 10.624994 13.251761 48 H 7.718585 7.074441 6.512920 7.983331 11.879018 41 42 43 44 45 41 H 0.000000 42 H 6.127731 0.000000 43 H 10.392972 7.469450 0.000000 44 H 5.467076 4.156406 9.292221 0.000000 45 H 11.550008 9.157016 2.243609 10.206059 0.000000 46 H 8.379818 8.125042 4.776836 7.802378 4.282164 47 H 13.082061 11.137189 4.688178 11.499428 2.448148 48 H 10.403702 10.326888 6.323738 9.446242 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901108 0.0620179 0.0603136 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3302227893 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2904073082 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.chk" B after Tr= 0.000000 -0.000003 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 4.90D-15 for 1329 229. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3267 553. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000601 -0.000003272 -0.000002135 2 9 0.000000353 -0.000003281 -0.000000906 3 9 0.000000097 0.000000039 -0.000000508 4 8 -0.000000185 0.000001407 0.000000619 5 7 -0.000000468 -0.000001645 0.000002837 6 7 0.000000429 0.000000196 -0.000001458 7 7 -0.000000945 -0.000000269 0.000003818 8 7 -0.000000909 -0.000002040 0.000004989 9 7 -0.000000367 0.000004811 0.000000333 10 6 0.000000071 -0.000000337 -0.000000010 11 6 0.000000388 -0.000000528 -0.000001815 12 6 -0.000000143 -0.000001736 0.000001395 13 6 0.000000030 -0.000000151 -0.000000197 14 6 0.000000603 0.000000939 -0.000003096 15 6 0.000000378 -0.000001108 -0.000001568 16 6 0.000000236 -0.000001764 -0.000000322 17 6 -0.000000142 0.000001409 0.000000134 18 6 0.000000243 -0.000000691 -0.000001386 19 6 0.000000305 -0.000001665 -0.000000621 20 6 -0.000000121 0.000001515 0.000000030 21 6 -0.000000580 -0.000003009 0.000003832 22 6 0.000000602 -0.000002506 -0.000001638 23 6 0.000000092 0.000000017 -0.000000577 24 6 0.000000258 0.000000501 -0.000000931 25 6 -0.000001032 -0.000000502 0.000005252 26 6 0.000000167 -0.000000270 -0.000001010 27 6 -0.000000040 0.000002322 -0.000000545 28 6 0.000000073 0.000000832 -0.000000547 29 6 -0.000000261 0.000003433 -0.000000316 30 6 -0.000000144 0.000002718 -0.000000297 31 6 -0.000000239 0.000003828 0.000000122 32 1 0.000000611 -0.000001780 -0.000002381 33 1 -0.000000262 -0.000001620 0.000001664 34 1 0.000000036 -0.000003209 0.000000804 35 1 0.000000420 0.000002217 -0.000002613 36 1 0.000000603 0.000001345 -0.000003173 37 1 0.000000892 0.000000741 -0.000004413 38 1 -0.000000521 0.000001402 0.000001908 39 1 -0.000000293 0.000002594 0.000000476 40 1 0.000000377 -0.000002884 -0.000001007 41 1 -0.000000221 0.000002776 0.000000254 42 1 -0.000000384 -0.000004195 0.000003089 43 1 0.000000595 -0.000003428 -0.000001707 44 1 -0.000001334 0.000000431 0.000006194 45 1 0.000000391 -0.000001628 -0.000001381 46 1 -0.000000080 0.000002864 -0.000000559 47 1 0.000000155 0.000000315 -0.000000709 48 1 -0.000000338 0.000004868 0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006194 RMS 0.000001818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000047 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 103 DE= -2.96D-11 DEPred=-1.15D-11 R= 2.58D+00 Trust test= 2.58D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 Eigenvalues --- 0.00082 0.00253 0.00342 0.00378 0.00654 Eigenvalues --- 0.00819 0.00985 0.01246 0.01454 0.01602 Eigenvalues --- 0.01772 0.01877 0.01966 0.02122 0.02126 Eigenvalues --- 0.02179 0.02181 0.02196 0.02230 0.02234 Eigenvalues --- 0.02243 0.02247 0.02256 0.02285 0.02289 Eigenvalues --- 0.02301 0.02316 0.02320 0.02333 0.02477 Eigenvalues --- 0.02538 0.02594 0.03198 0.03525 0.04015 Eigenvalues --- 0.04938 0.05226 0.05241 0.05380 0.05614 Eigenvalues --- 0.05677 0.05745 0.06020 0.06583 0.06714 Eigenvalues --- 0.07582 0.08315 0.08596 0.09402 0.12608 Eigenvalues --- 0.14607 0.15426 0.15560 0.15988 0.15997 Eigenvalues --- 0.16001 0.16003 0.16008 0.16016 0.16020 Eigenvalues --- 0.16040 0.16085 0.16110 0.16549 0.17315 Eigenvalues --- 0.18205 0.20035 0.20572 0.21852 0.22192 Eigenvalues --- 0.22375 0.22867 0.23089 0.23961 0.24036 Eigenvalues --- 0.24292 0.24444 0.24737 0.24976 0.25064 Eigenvalues --- 0.25206 0.25869 0.26896 0.27209 0.27889 Eigenvalues --- 0.28716 0.29461 0.30182 0.30476 0.32231 Eigenvalues --- 0.32827 0.33322 0.33969 0.34771 0.34968 Eigenvalues --- 0.35004 0.35058 0.35330 0.35571 0.35914 Eigenvalues --- 0.35938 0.35957 0.36005 0.36031 0.36080 Eigenvalues --- 0.36155 0.36337 0.36478 0.36538 0.36906 Eigenvalues --- 0.37584 0.41827 0.42120 0.42574 0.43069 Eigenvalues --- 0.43571 0.44790 0.45535 0.46437 0.46859 Eigenvalues --- 0.47087 0.47557 0.47943 0.48186 0.48423 Eigenvalues --- 0.48707 0.49931 0.50205 0.51336 0.52700 Eigenvalues --- 0.53527 0.53845 0.56027 0.57235 0.62336 Eigenvalues --- 0.65210 0.66768 1.28937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-5.01959963D-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= 8.21512360D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006468 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 -0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55475 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 -0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 -0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 -0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 -0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 -0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 -0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 -0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 -0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 -0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 0.00000 0.00000 0.00000 0.00000 2.64378 R48 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 0.00000 0.00000 0.00000 0.00000 1.56033 A2 1.86440 -0.00000 0.00000 -0.00000 -0.00000 1.86440 A3 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A4 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A5 2.26836 -0.00000 0.00000 -0.00000 -0.00000 2.26836 A6 1.95327 -0.00000 0.00000 -0.00000 -0.00000 1.95327 A7 1.79047 -0.00000 0.00000 -0.00000 -0.00000 1.79047 A8 1.79172 0.00000 0.00000 -0.00000 -0.00000 1.79172 A9 1.87203 -0.00000 0.00000 0.00000 0.00000 1.87204 A10 1.89699 -0.00000 0.00000 -0.00000 -0.00000 1.89699 A11 1.92939 0.00000 0.00000 -0.00000 -0.00000 1.92939 A12 1.92145 0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91219 0.00000 0.00000 -0.00000 -0.00000 1.91219 A14 1.93088 -0.00000 0.00000 0.00000 0.00000 1.93088 A15 1.93906 -0.00000 0.00000 0.00000 0.00000 1.93906 A16 1.94826 0.00000 0.00000 0.00000 0.00000 1.94827 A17 1.85396 0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92373 0.00000 0.00000 -0.00000 -0.00000 1.92373 A19 1.91261 0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.88394 -0.00000 0.00000 -0.00000 -0.00000 1.88394 A21 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A22 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A23 1.88101 0.00000 0.00000 0.00000 0.00000 1.88101 A24 1.89126 -0.00000 0.00000 -0.00000 -0.00000 1.89125 A25 1.95427 0.00000 0.00000 0.00000 0.00000 1.95427 A26 1.90673 -0.00000 0.00000 0.00000 0.00000 1.90673 A27 2.13819 0.00000 0.00000 -0.00000 -0.00000 2.13819 A28 2.11118 -0.00000 0.00000 0.00000 0.00000 2.11118 A29 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 A30 1.91725 0.00000 0.00000 -0.00000 -0.00000 1.91725 A31 1.93000 -0.00000 0.00000 0.00000 0.00000 1.93000 A32 1.92164 -0.00000 0.00000 -0.00000 -0.00000 1.92164 A33 1.90154 0.00000 0.00000 -0.00000 -0.00000 1.90154 A34 1.89801 0.00000 0.00000 0.00000 0.00000 1.89801 A35 1.89487 0.00000 0.00000 -0.00000 -0.00000 1.89487 A36 1.98688 0.00000 0.00000 0.00000 0.00000 1.98688 A37 2.11701 -0.00000 0.00000 -0.00000 -0.00000 2.11701 A38 2.17928 0.00000 0.00000 -0.00000 -0.00000 2.17928 A39 2.07532 0.00000 0.00000 -0.00000 -0.00000 2.07532 A40 2.04814 0.00000 0.00000 0.00000 0.00000 2.04815 A41 2.15969 -0.00000 0.00000 -0.00000 -0.00000 2.15969 A42 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A43 2.06007 -0.00000 0.00000 0.00000 0.00000 2.06007 A44 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A45 2.00006 0.00000 0.00000 0.00000 0.00000 2.00006 A46 2.07577 0.00000 0.00000 -0.00000 -0.00000 2.07577 A47 2.20735 -0.00000 0.00000 0.00000 0.00000 2.20735 A48 2.04396 0.00000 0.00000 -0.00000 -0.00000 2.04396 A49 2.11342 0.00000 0.00000 0.00000 0.00000 2.11342 A50 2.12580 -0.00000 0.00000 -0.00000 -0.00000 2.12580 A51 2.06677 0.00000 0.00000 -0.00000 -0.00000 2.06677 A52 2.12228 -0.00000 0.00000 -0.00000 -0.00000 2.12228 A53 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A54 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A55 2.14138 0.00000 0.00000 -0.00000 -0.00000 2.14138 A56 2.21589 0.00000 0.00000 0.00000 0.00000 2.21589 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10740 0.00000 0.00000 0.00000 0.00000 2.10740 A59 2.25156 -0.00000 0.00000 -0.00000 -0.00000 2.25156 A60 2.06724 -0.00000 0.00000 -0.00000 -0.00000 2.06724 A61 2.08310 0.00000 0.00000 -0.00000 -0.00000 2.08310 A62 2.13285 0.00000 0.00000 0.00000 0.00000 2.13285 A63 2.12396 -0.00000 0.00000 0.00000 0.00000 2.12396 A64 2.08457 0.00000 0.00000 -0.00000 -0.00000 2.08456 A65 2.07465 0.00000 0.00000 0.00000 0.00000 2.07466 A66 2.00363 0.00000 0.00000 0.00000 0.00000 2.00363 A67 2.12317 -0.00000 0.00000 -0.00000 -0.00000 2.12317 A68 2.15637 0.00000 0.00000 0.00000 0.00000 2.15637 A69 2.10857 0.00000 0.00000 -0.00000 -0.00000 2.10857 A70 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A71 2.07486 0.00000 0.00000 0.00000 0.00000 2.07486 A72 2.10908 -0.00000 0.00000 -0.00000 -0.00000 2.10908 A73 2.07370 0.00000 0.00000 -0.00000 -0.00000 2.07370 A74 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A75 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A76 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A77 2.09308 0.00000 0.00000 0.00000 0.00000 2.09308 A78 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A79 2.10072 0.00000 0.00000 0.00000 0.00000 2.10072 A80 2.09262 0.00000 0.00000 -0.00000 -0.00000 2.09262 A81 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A82 2.09419 -0.00000 0.00000 -0.00000 -0.00000 2.09419 A83 2.09518 -0.00000 0.00000 -0.00000 -0.00000 2.09518 A84 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A85 3.14202 -0.00000 0.00000 0.00000 0.00000 3.14202 D1 0.00568 -0.00000 0.00000 -0.00000 -0.00000 0.00568 D2 -3.13061 -0.00000 0.00000 -0.00000 -0.00000 -3.13061 D3 -0.00497 0.00000 0.00000 0.00000 0.00000 -0.00497 D4 3.13808 -0.00000 0.00000 -0.00001 -0.00001 3.13808 D5 -2.89022 -0.00000 0.00000 -0.00000 -0.00000 -2.89022 D6 -0.81324 0.00000 0.00000 -0.00000 -0.00000 -0.81325 D7 1.30911 -0.00000 0.00000 -0.00000 -0.00000 1.30911 D8 3.02681 0.00000 0.00000 0.00000 0.00000 3.02681 D9 0.01442 0.00000 0.00000 0.00000 0.00000 0.01442 D10 -1.01125 0.00000 0.00000 0.00001 0.00001 -1.01124 D11 1.06462 0.00000 0.00000 0.00000 0.00000 1.06462 D12 3.13165 0.00000 0.00000 0.00001 0.00001 3.13166 D13 1.97130 0.00000 0.00000 0.00001 0.00001 1.97131 D14 -2.23602 0.00000 0.00000 0.00001 0.00001 -2.23601 D15 -0.16898 0.00000 0.00000 0.00001 0.00001 -0.16897 D16 -0.02078 -0.00000 0.00000 -0.00000 -0.00000 -0.02078 D17 3.12736 -0.00000 0.00000 -0.00000 -0.00000 3.12736 D18 -3.01615 -0.00000 0.00000 -0.00000 -0.00000 -3.01615 D19 0.13199 -0.00000 0.00000 -0.00000 -0.00000 0.13199 D20 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D21 3.13141 0.00000 0.00000 0.00000 0.00000 3.13141 D22 0.00069 0.00000 0.00000 -0.00000 -0.00000 0.00069 D23 -3.13930 0.00000 0.00000 0.00001 0.00001 -3.13929 D24 -0.00381 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D25 3.13251 -0.00000 0.00000 0.00000 0.00000 3.13251 D26 0.01703 0.00000 0.00000 0.00000 0.00000 0.01703 D27 -3.13146 -0.00000 0.00000 0.00000 0.00000 -3.13146 D28 -0.00810 0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13887 D30 -0.92595 0.00000 0.00000 0.00001 0.00001 -0.92594 D31 1.22905 0.00000 0.00000 0.00001 0.00001 1.22906 D32 -3.00479 0.00000 0.00000 0.00001 0.00001 -3.00477 D33 -2.98709 0.00000 0.00000 0.00001 0.00001 -2.98708 D34 -0.83209 0.00000 0.00000 0.00001 0.00001 -0.83208 D35 1.21725 0.00000 0.00000 0.00001 0.00001 1.21727 D36 1.16891 0.00000 0.00000 0.00001 0.00001 1.16893 D37 -2.95927 0.00000 0.00000 0.00001 0.00001 -2.95926 D38 -0.90992 0.00000 0.00000 0.00001 0.00001 -0.90991 D39 1.28789 0.00000 0.00000 0.00000 0.00000 1.28790 D40 -0.79426 0.00000 0.00000 0.00000 0.00000 -0.79426 D41 -2.89843 0.00000 0.00000 0.00000 0.00000 -2.89843 D42 -2.94960 -0.00000 0.00000 0.00000 0.00000 -2.94960 D43 1.25144 -0.00000 0.00000 0.00000 0.00000 1.25144 D44 -0.85274 -0.00000 0.00000 0.00000 0.00000 -0.85273 D45 -0.83355 -0.00000 0.00000 0.00000 0.00000 -0.83355 D46 -2.91571 0.00000 0.00000 0.00000 0.00000 -2.91570 D47 1.26331 0.00000 0.00000 0.00000 0.00000 1.26331 D48 -3.04025 0.00000 0.00000 0.00001 0.00001 -3.04025 D49 0.10092 0.00000 0.00000 0.00001 0.00001 0.10093 D50 1.18349 0.00000 0.00000 0.00001 0.00001 1.18350 D51 -1.95852 0.00000 0.00000 0.00001 0.00001 -1.95851 D52 -0.93803 0.00000 0.00000 0.00001 0.00001 -0.93802 D53 2.20315 0.00000 0.00000 0.00001 0.00001 2.20316 D54 1.12637 -0.00000 0.00000 0.00000 0.00000 1.12637 D55 -0.97307 -0.00000 0.00000 0.00000 0.00000 -0.97306 D56 -3.06703 -0.00000 0.00000 0.00000 0.00000 -3.06703 D57 -1.04261 -0.00000 0.00000 0.00000 0.00000 -1.04260 D58 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14115 D59 1.04718 -0.00000 0.00000 0.00000 0.00000 1.04718 D60 -3.11349 0.00000 0.00000 0.00000 0.00000 -3.11349 D61 1.07026 0.00000 0.00000 0.00000 0.00000 1.07026 D62 -1.02371 0.00000 0.00000 0.00000 0.00000 -1.02370 D63 1.84449 0.00000 0.00000 0.00003 0.00003 1.84452 D64 -1.29119 0.00000 0.00000 0.00003 0.00003 -1.29116 D65 -2.27504 0.00000 0.00000 0.00004 0.00004 -2.27500 D66 0.87247 0.00000 0.00000 0.00003 0.00003 0.87250 D67 -0.18669 0.00000 0.00000 0.00004 0.00004 -0.18666 D68 2.96081 0.00000 0.00000 0.00003 0.00003 2.96085 D69 0.00557 0.00000 0.00000 -0.00000 -0.00000 0.00557 D70 3.13868 -0.00000 0.00000 0.00000 0.00000 3.13868 D71 -3.13562 0.00000 0.00000 -0.00000 -0.00000 -3.13563 D72 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D73 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D74 0.00761 0.00000 0.00000 -0.00000 -0.00000 0.00761 D75 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D76 -3.13437 0.00000 0.00000 0.00000 0.00000 -3.13437 D77 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D78 -0.00305 -0.00000 0.00000 0.00000 0.00000 -0.00305 D79 0.00250 0.00000 0.00000 0.00000 0.00000 0.00250 D80 -3.13628 0.00000 0.00000 0.00000 0.00000 -3.13628 D81 0.00086 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D83 3.13587 -0.00000 0.00000 0.00000 0.00000 3.13587 D84 -0.00559 -0.00000 0.00000 0.00000 0.00000 -0.00559 D85 0.00358 -0.00000 0.00000 -0.00000 -0.00000 0.00358 D86 -3.13963 0.00000 0.00000 0.00001 0.00001 -3.13962 D87 -3.13976 -0.00000 0.00000 -0.00001 -0.00001 -3.13977 D88 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D89 -3.07212 0.00000 0.00000 0.00006 0.00006 -3.07206 D90 0.06916 0.00000 0.00000 0.00006 0.00006 0.06923 D91 0.07129 0.00000 0.00000 0.00007 0.00007 0.07136 D92 -3.07061 0.00000 0.00000 0.00007 0.00007 -3.07054 D93 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D94 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D95 -0.00254 -0.00000 0.00000 0.00000 0.00000 -0.00254 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13806 D97 3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13968 D98 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D99 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13968 0.00000 0.00000 0.00000 0.00000 -3.13968 D102 0.00713 0.00000 0.00000 0.00001 0.00001 0.00714 D103 0.00222 0.00000 0.00000 0.00000 0.00000 0.00222 D104 -3.13416 -0.00000 0.00000 0.00001 0.00001 -3.13415 D105 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D106 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D107 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D108 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D109 -0.00166 0.00000 0.00000 -0.00000 -0.00000 -0.00167 D110 -3.14043 -0.00000 0.00000 0.00000 0.00000 -3.14043 D111 3.13478 0.00000 0.00000 -0.00001 -0.00001 3.13478 D112 -0.00398 0.00000 0.00000 -0.00000 -0.00000 -0.00398 D113 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D114 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D115 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13903 0.00000 0.00000 -0.00000 -0.00000 3.13902 D120 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000414 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-2.946618D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747129 -1.563787 2.599352 2 9 0 -3.557637 -0.956604 1.729438 3 9 0 -6.923135 -0.957273 -1.513386 4 8 0 -0.782903 0.324074 -1.209771 5 7 0 -2.191433 1.985877 0.816328 6 7 0 1.565463 -1.040964 0.233172 7 7 0 -1.983715 2.729467 -0.291381 8 7 0 -3.807487 3.454278 0.812040 9 7 0 8.668222 0.759190 -1.745499 10 6 0 -1.504156 -0.181160 -0.113053 11 6 0 -0.862874 -1.542501 0.272660 12 6 0 -1.381591 0.814055 1.060313 13 6 0 -2.968662 -0.393867 -0.487142 14 6 0 -0.774674 -2.470224 -0.935758 15 6 0 0.493706 -1.360431 0.886713 16 6 0 -3.929639 -0.773774 0.442638 17 6 0 -3.407237 -0.212320 -1.795935 18 6 0 2.658685 -0.932249 1.061401 19 6 0 -5.260513 -0.969845 0.133262 20 6 0 -4.733916 -0.398512 -2.159665 21 6 0 -3.287251 2.421200 1.450448 22 6 0 2.399402 -1.179326 2.382292 23 6 0 -5.637029 -0.774495 -1.183362 24 6 0 3.956217 -0.572928 0.480107 25 6 0 -2.977904 3.597056 -0.246102 26 6 0 5.120893 -0.526545 1.254026 27 6 0 4.038264 -0.268014 -0.882529 28 6 0 6.333163 -0.183609 0.688081 29 6 0 5.245817 0.075536 -1.460225 30 6 0 6.401969 0.119896 -0.675895 31 6 0 7.652153 0.472746 -1.265715 32 1 0 -1.515931 -1.984387 1.025802 33 1 0 -0.339397 1.116154 1.146241 34 1 0 -1.705973 0.376737 1.999341 35 1 0 -0.102080 -2.047205 -1.677539 36 1 0 -1.756511 -2.606826 -1.385829 37 1 0 -0.393726 -3.443815 -0.632914 38 1 0 -1.027705 1.259986 -1.300225 39 1 0 -2.679613 0.076277 -2.539475 40 1 0 -5.971672 -1.260251 0.890834 41 1 0 -5.066805 -0.256803 -3.176830 42 1 0 -3.654528 1.967376 2.355613 43 1 0 3.074139 -1.158229 3.220547 44 1 0 -3.100037 4.356488 -1.000038 45 1 0 5.085396 -0.764430 2.307533 46 1 0 3.139017 -0.303893 -1.478815 47 1 0 7.227484 -0.151428 1.293078 48 1 0 5.300213 0.310119 -2.513400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433558 0.000000 3 F 8.724415 4.673594 0.000000 4 O 4.518233 4.240075 6.279847 0.000000 5 N 4.941097 3.370234 6.039761 2.974999 0.000000 6 N 2.557699 5.337798 8.666820 3.075750 4.859641 7 N 5.851998 4.488659 6.283567 2.841004 1.350219 8 N 7.008565 4.512197 5.880192 4.799375 2.183541 9 N 9.328326 12.825395 15.687273 9.476291 11.224964 10 C 3.786435 2.865811 5.650541 1.406505 2.456042 11 C 2.829498 3.118851 6.345016 2.384973 3.809212 12 C 3.543194 2.884119 6.361623 2.398289 1.445177 13 C 4.970137 2.361523 4.124132 2.411467 2.822463 14 C 3.954050 4.139952 6.358164 2.807713 4.993380 15 C 1.743189 4.157721 7.805930 2.977000 4.291002 16 C 5.210345 1.351913 3.580603 3.719902 3.282785 17 C 6.197078 3.606221 3.605042 2.741977 3.624109 18 C 2.533413 6.252162 9.921765 4.310579 5.665612 19 C 6.521206 2.334039 2.340068 4.850459 4.315336 20 C 7.351732 4.101246 2.350015 4.127340 4.583237 21 C 5.785873 3.400074 5.780834 4.212655 1.338818 22 C 1.710243 5.996844 10.106201 5.028935 5.791935 23 C 7.462531 3.583495 1.340296 4.976955 4.846704 24 C 3.971303 7.626666 11.067160 5.110730 6.667392 25 C 6.971856 4.997466 6.157335 4.056982 2.084033 26 C 4.692077 8.702175 12.365384 6.453577 7.744285 27 C 4.963274 8.061900 11.001151 4.868398 6.839244 28 C 6.063137 9.975464 13.460106 7.382275 8.797264 29 C 6.277399 9.420194 12.212817 6.039036 8.009043 30 C 6.748277 10.302341 13.394778 7.207572 8.919370 31 C 8.171020 11.690739 14.647366 8.436552 10.174510 32 H 2.788262 2.391653 6.061377 3.296074 4.032763 33 H 3.236380 3.872146 7.397184 2.524853 2.072510 34 H 3.184864 2.297674 6.429433 3.339645 2.055364 35 H 4.387100 4.973709 6.909536 2.511034 5.181749 36 H 4.820561 3.958810 5.425062 3.093393 5.111904 37 H 3.909424 4.666611 7.042110 3.831607 5.900306 38 H 5.131319 4.526885 6.302204 0.971618 2.522097 39 H 6.390611 4.478994 4.486488 2.329597 3.891825 40 H 6.939268 2.573523 2.603335 5.817727 4.983283 41 H 8.299055 5.180615 2.589144 4.749585 5.407651 42 H 5.648283 2.991847 5.848635 4.864014 2.123768 43 H 2.442404 6.800332 11.063272 6.058194 6.587254 44 H 7.925021 5.990692 6.566252 4.655477 3.121625 45 H 4.420938 8.664476 12.603231 6.927712 7.920865 46 H 4.892843 7.454133 10.083402 3.980977 6.238943 47 H 6.759890 10.823934 14.448725 8.405751 9.670127 48 H 7.098052 9.902918 12.329500 6.221250 8.367796 6 7 8 9 10 6 N 0.000000 7 N 5.204610 0.000000 8 N 7.029288 2.251452 0.000000 9 N 7.589787 10.929785 13.017212 0.000000 10 C 3.206509 2.955253 4.401992 10.345357 0.000000 11 C 2.479903 4.452431 5.824902 10.010621 1.553470 12 C 3.579160 2.420419 3.594076 10.434286 1.543458 13 C 4.636365 3.280801 4.147254 11.761380 1.526421 14 C 2.980843 5.377154 6.881314 10.012646 2.539450 15 C 1.295314 4.924711 6.456567 8.845566 2.526196 16 C 5.505580 4.074076 4.245916 12.878044 2.557919 17 C 5.434306 3.597806 4.517264 12.114582 2.540626 18 C 1.375832 6.065480 7.817619 6.845012 4.390071 19 C 6.827078 4.960104 4.705836 14.160825 3.846155 20 C 6.769091 4.564903 4.953109 13.458421 3.829779 21 C 6.084174 2.197318 1.321159 12.486380 3.520829 22 C 2.309397 6.452821 7.903255 7.752071 4.739288 23 C 7.345302 5.140047 5.021093 14.398208 4.310248 24 C 2.448619 6.839868 8.752352 5.378741 5.506451 25 C 6.510232 1.320293 1.352130 12.080311 4.057653 26 C 3.734682 7.966514 9.785615 4.820146 6.773439 27 C 2.820812 6.752671 8.847758 4.820413 5.596254 28 C 4.865487 8.866556 10.774153 3.501954 7.878160 29 C 4.202281 7.789459 9.926801 3.501660 6.887880 30 C 5.056262 8.790756 10.842741 2.586243 7.931849 31 C 6.448703 9.944449 12.022060 1.159586 9.251715 32 H 3.318630 4.916728 5.905591 10.905242 2.132782 33 H 3.019163 2.715385 4.195970 9.467142 2.150700 34 H 3.978885 3.295434 3.911176 11.036033 2.194126 35 H 2.728377 5.317761 7.084798 9.208620 2.809904 36 H 4.013552 5.452105 6.765656 10.960588 2.750908 37 H 3.219041 6.383895 7.831050 10.050970 3.485432 38 H 3.790805 2.022645 4.123562 9.719057 1.926988 39 H 5.191962 3.546493 4.890362 11.396057 2.708412 40 H 7.568951 5.763617 5.188130 15.011825 4.704351 41 H 7.498667 5.171950 5.591877 13.846730 4.699459 42 H 6.387736 3.221642 2.148695 13.043350 3.915944 43 H 3.348770 7.282150 8.627450 7.722167 5.747029 44 H 7.240179 2.096561 2.144317 12.328349 4.891199 45 H 4.095042 8.302650 9.955770 5.620065 7.044263 46 H 2.439312 6.070720 8.223489 5.636788 4.841428 47 H 5.828649 9.780401 11.619083 3.483949 8.844186 48 H 4.828814 7.990383 10.192865 3.483507 7.232044 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053866 0.000000 15 C 1.500173 2.876676 3.848339 2.482303 0.000000 16 C 3.166210 3.065171 1.390071 3.838192 4.484122 17 C 3.538680 3.648951 1.392209 3.573294 4.871562 18 C 3.660040 4.401523 5.861303 4.259338 2.213818 19 C 4.436958 4.368954 2.443201 4.849401 5.816466 20 C 4.712736 4.803817 2.431764 4.633092 6.126479 21 C 4.793299 2.523224 3.432252 5.994418 5.377189 22 C 3.901907 4.474048 6.137320 4.769762 2.429245 23 C 5.049989 5.066194 2.783843 5.155511 6.497264 24 C 4.920035 5.545499 6.994396 5.290155 3.574139 25 C 5.581892 3.464105 3.998206 6.491667 6.157274 26 C 6.148228 6.642065 8.275878 6.582610 4.716052 27 C 5.194220 5.858356 7.019200 5.293102 4.109438 28 C 7.334992 7.787896 9.378129 7.641126 5.960170 29 C 6.552635 7.128888 8.285221 6.557611 5.491145 30 C 7.512739 8.005003 9.386602 7.634163 6.288138 31 C 8.884453 9.334636 10.684517 8.932041 7.696548 32 H 1.090399 2.801878 2.632334 2.152491 2.108864 33 H 2.847037 1.088493 3.444000 4.169688 2.625812 34 H 2.715828 1.085470 2.893235 4.193723 3.015673 35 H 2.153325 4.161706 3.516797 1.086999 2.720664 36 H 2.163783 4.222156 2.678458 1.088682 3.432408 37 H 2.157582 4.687468 3.994212 1.088447 2.727140 38 H 3.217930 2.428215 2.676499 3.756505 3.736841 39 H 3.718748 3.897134 2.125243 3.561653 4.885985 40 H 5.153797 5.039872 3.415774 5.639970 6.466155 41 H 5.587937 5.716723 3.414003 5.323911 6.974931 42 H 4.944822 2.859055 3.758609 6.230488 5.517229 43 H 4.933333 5.330108 7.130683 5.814599 3.485154 44 H 6.436050 4.443752 4.779769 7.212174 7.011276 45 H 6.334667 6.772672 8.533192 6.911518 4.843301 46 H 4.540588 5.304043 6.188315 4.506093 3.702657 47 H 8.272256 8.666170 10.353228 8.624329 6.853509 48 H 7.012701 7.594201 8.542576 6.864657 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619214 6.743744 0.000000 19 C 1.380356 2.780337 7.973490 0.000000 20 C 2.749484 1.388180 8.081503 2.420999 0.000000 21 C 3.411188 4.181964 6.837480 4.138590 4.803803 22 C 6.632005 7.218707 1.368586 7.986007 8.492541 23 C 2.357765 2.379759 8.595505 1.383266 1.382079 24 C 7.888502 7.715625 1.466493 9.231790 9.083899 25 C 4.525960 4.134931 7.348149 5.119648 4.765486 26 C 9.090193 9.062561 2.502832 10.451135 10.430098 27 C 8.093166 7.501526 2.474532 9.380386 8.865621 28 C 10.282687 10.052192 3.768504 11.633543 11.429614 29 C 9.409102 8.664347 3.750663 10.677780 10.015438 30 C 10.430334 9.878531 4.258800 11.741198 11.246255 31 C 11.773283 11.093267 5.685438 13.068096 12.448813 32 H 2.762544 3.831378 4.305309 3.980931 4.797669 33 H 4.117855 4.453413 3.632030 5.440120 5.703948 34 H 2.948167 4.200644 4.652249 4.234417 5.202574 35 H 4.557080 3.782180 4.045583 5.572175 4.940095 36 H 3.380215 2.937132 5.318561 4.155162 3.786874 37 H 4.559453 4.569074 4.300684 5.513000 5.517435 38 H 3.949047 2.841758 4.896186 4.994366 4.150331 39 H 3.343374 1.079620 6.517733 3.859914 2.142392 40 H 2.146494 3.859172 8.638271 1.078888 3.402966 41 H 3.828962 2.159402 8.837535 3.391557 1.079593 42 H 3.353963 4.695485 7.066786 4.018122 5.210589 43 H 7.544368 8.250338 2.210335 8.890064 9.512601 44 H 5.393435 4.647777 8.085984 5.858485 5.159876 45 H 9.205910 9.448179 2.733118 10.573905 10.793917 46 H 7.340208 6.554570 2.660497 8.578717 7.902884 47 H 11.206781 11.074430 4.640827 12.568414 12.452211 48 H 9.752085 8.752565 4.615230 10.962302 10.065338 21 22 23 24 25 21 C 0.000000 22 C 6.794861 0.000000 23 C 4.761394 8.801249 0.000000 24 C 7.897733 2.531738 9.738487 0.000000 25 C 2.087250 7.657525 5.201909 8.123926 0.000000 26 C 8.912052 3.017552 11.033368 1.399133 9.211134 27 C 8.144803 3.765025 9.693209 1.398743 8.035572 28 C 9.995929 4.397304 12.130002 2.417581 10.092676 29 C 9.315975 4.943854 10.919502 2.418359 9.028000 30 C 10.183237 5.202022 12.082835 2.792498 10.012860 31 C 11.438731 6.605202 13.347837 4.219155 11.126502 32 H 4.767294 4.221140 4.829875 5.677535 5.908266 33 H 3.238137 3.781278 6.088227 4.663585 3.880105 34 H 2.642262 4.407050 5.187305 5.938883 4.126775 35 H 6.316349 4.846943 5.700847 4.826874 6.494387 36 H 5.972326 5.788618 4.296143 6.344582 6.424868 37 H 6.863766 4.692647 5.909356 5.329429 7.510091 38 H 3.744351 5.590728 5.039706 5.600771 3.221234 39 H 4.667694 7.183085 3.362910 7.319397 4.212412 40 H 4.590465 8.503285 2.156440 9.960125 5.817964 41 H 5.634733 9.354097 2.137071 9.741050 5.273036 42 H 1.077113 6.822940 4.896174 8.239788 3.143660 43 H 7.510849 1.076284 9.768629 2.937797 8.441423 44 H 3.128142 8.504659 5.726860 8.733882 1.077067 45 H 8.999113 2.718877 11.276384 2.156665 9.516323 46 H 7.569916 4.027600 8.793619 2.139527 7.358920 47 H 10.826026 5.055031 13.115512 3.397024 10.980444 48 H 9.690888 5.882258 11.071073 3.398115 9.190856 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798884 6.118557 8.060096 7.492986 8.367611 33 H 5.703055 5.019536 6.813395 6.250693 7.053986 34 H 6.926580 6.458880 8.164625 7.770888 8.541755 35 H 6.179477 4.576025 7.105034 5.757886 6.928367 36 H 7.654743 6.269191 8.695741 7.498879 8.631327 37 H 6.517824 5.458072 7.591114 6.698859 7.673549 38 H 6.893559 5.307852 7.760136 6.386360 7.542522 39 H 8.694937 6.927761 9.576784 7.998575 9.270919 40 H 11.122734 10.214115 12.353511 11.538797 12.548562 41 H 11.112806 9.389687 12.037532 10.459797 11.744333 42 H 9.189186 8.640693 10.351878 9.866905 10.664724 43 H 2.907822 4.307813 4.240814 5.305467 5.281128 44 H 9.823875 8.506184 10.604126 9.391038 10.408741 45 H 1.080614 3.394026 2.125301 3.863584 3.378793 46 H 3.383169 1.079579 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372358 3.318448 0.000000 34 H 9.911828 2.561016 1.772582 0.000000 35 H 8.163816 3.051389 4.246987 4.686941 0.000000 36 H 9.900563 2.502253 4.720187 4.512602 1.770709 37 H 8.970845 2.478026 4.895066 4.821554 1.768282 38 H 8.715554 4.021781 2.545516 3.482429 3.454948 39 H 10.417535 4.279216 4.488035 4.651785 3.449027 40 H 13.901891 4.516217 6.118420 4.701564 6.455071 41 H 12.882411 5.766747 6.551515 6.203976 5.486521 42 H 11.966159 4.685982 3.630049 2.540458 6.708433 43 H 6.613988 5.154434 4.596498 5.166908 5.905074 44 H 11.435192 6.842523 4.767328 5.174757 7.103101 45 H 4.570224 6.834372 5.857778 6.893470 6.666050 46 H 4.584428 5.546684 4.583319 6.002895 3.685558 47 H 2.667837 8.937476 7.673722 8.976883 8.132714 48 H 2.667356 8.015643 6.771106 8.334022 5.953185 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935825 4.793014 0.000000 39 H 3.063015 4.609914 2.380274 0.000000 40 H 4.976348 6.180877 5.966167 4.938723 0.000000 41 H 4.437155 6.202115 4.704958 2.493161 4.286208 42 H 6.206785 6.988928 4.556946 5.337472 4.234657 43 H 6.830249 5.665611 6.565841 8.234532 9.341556 44 H 7.102228 8.264602 3.738047 4.568022 6.585548 45 H 7.990434 6.770976 7.381340 9.192150 11.158477 46 H 5.410946 4.801556 4.454119 5.926717 9.462267 47 H 9.691113 8.522447 8.767295 10.625011 13.251754 48 H 7.718636 7.074546 6.512802 7.983294 11.878984 41 42 43 44 45 41 H 0.000000 42 H 6.127759 0.000000 43 H 10.392977 7.469436 0.000000 44 H 5.467089 4.156406 9.292249 0.000000 45 H 11.550027 9.157037 2.243619 10.206132 0.000000 46 H 8.379796 8.124884 4.776830 7.802190 4.282163 47 H 13.082077 11.137167 4.688183 11.499451 2.448149 48 H 10.403683 10.326722 6.323733 9.446035 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901097 0.0620184 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3316576467 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2918421652 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.chk" B after Tr= -0.000000 0.000003 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1525. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1612 988. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1525. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1470 395. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000590 -0.000003270 -0.000002020 2 9 0.000000400 -0.000003328 -0.000000815 3 9 0.000000216 0.000000065 -0.000000484 4 8 -0.000000199 0.000001327 0.000000623 5 7 -0.000000397 -0.000001788 0.000002883 6 7 0.000000227 0.000000108 -0.000001278 7 7 -0.000000923 -0.000000125 0.000003948 8 7 -0.000000882 -0.000002257 0.000005006 9 7 -0.000000392 0.000004799 0.000000383 10 6 0.000000105 -0.000000207 -0.000000050 11 6 0.000000449 -0.000000590 -0.000001784 12 6 -0.000000170 -0.000001756 0.000001395 13 6 -0.000000004 -0.000000210 -0.000000182 14 6 0.000000587 0.000000969 -0.000003190 15 6 0.000000451 -0.000001001 -0.000001781 16 6 0.000000175 -0.000001743 -0.000000479 17 6 -0.000000161 0.000001411 0.000000108 18 6 0.000000310 -0.000000682 -0.000001319 19 6 0.000000344 -0.000001664 -0.000000649 20 6 -0.000000087 0.000001506 0.000000062 21 6 -0.000000675 -0.000002802 0.000003742 22 6 0.000000559 -0.000002471 -0.000001651 23 6 -0.000000062 -0.000000031 -0.000000559 24 6 0.000000243 0.000000449 -0.000000914 25 6 -0.000001028 -0.000000492 0.000005219 26 6 0.000000292 -0.000000194 -0.000001063 27 6 -0.000000002 0.000002336 -0.000000772 28 6 0.000000004 0.000000858 -0.000000615 29 6 -0.000000169 0.000003406 -0.000000130 30 6 -0.000000060 0.000002770 -0.000000385 31 6 -0.000000394 0.000003765 0.000000116 32 1 0.000000629 -0.000001830 -0.000002365 33 1 -0.000000222 -0.000001635 0.000001685 34 1 0.000000018 -0.000003163 0.000000731 35 1 0.000000396 0.000002196 -0.000002561 36 1 0.000000594 0.000001344 -0.000003175 37 1 0.000000882 0.000000730 -0.000004420 38 1 -0.000000536 0.000001443 0.000001907 39 1 -0.000000248 0.000002632 0.000000506 40 1 0.000000392 -0.000002889 -0.000001014 41 1 -0.000000255 0.000002791 0.000000234 42 1 -0.000000396 -0.000004178 0.000003103 43 1 0.000000599 -0.000003409 -0.000001683 44 1 -0.000001347 0.000000438 0.000006205 45 1 0.000000406 -0.000001641 -0.000001328 46 1 -0.000000053 0.000002845 -0.000000532 47 1 0.000000133 0.000000328 -0.000000707 48 1 -0.000000338 0.000004838 0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006205 RMS 0.000001817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000034 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 104 DE= 5.59D-11 DEPred=-2.95D-11 R=-1.90D+00 Trust test=-1.90D+00 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 Eigenvalues --- 0.00077 0.00240 0.00313 0.00383 0.00652 Eigenvalues --- 0.00838 0.00977 0.01258 0.01452 0.01602 Eigenvalues --- 0.01773 0.01876 0.01966 0.02122 0.02127 Eigenvalues --- 0.02180 0.02188 0.02200 0.02230 0.02234 Eigenvalues --- 0.02244 0.02246 0.02256 0.02284 0.02289 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02474 Eigenvalues --- 0.02537 0.02595 0.03185 0.03503 0.04042 Eigenvalues --- 0.04939 0.05235 0.05240 0.05385 0.05614 Eigenvalues --- 0.05678 0.05747 0.06018 0.06601 0.06745 Eigenvalues --- 0.07623 0.08292 0.08536 0.09395 0.12599 Eigenvalues --- 0.14849 0.15471 0.15554 0.15989 0.15998 Eigenvalues --- 0.16001 0.16003 0.16009 0.16015 0.16019 Eigenvalues --- 0.16037 0.16077 0.16107 0.16561 0.17318 Eigenvalues --- 0.18246 0.20002 0.20480 0.21849 0.22199 Eigenvalues --- 0.22696 0.22855 0.23109 0.24016 0.24031 Eigenvalues --- 0.24311 0.24420 0.24727 0.24979 0.25057 Eigenvalues --- 0.25190 0.25869 0.26868 0.27294 0.27845 Eigenvalues --- 0.28862 0.29531 0.30144 0.30586 0.32274 Eigenvalues --- 0.32849 0.33328 0.33970 0.34773 0.34966 Eigenvalues --- 0.35006 0.35065 0.35327 0.35570 0.35918 Eigenvalues --- 0.35941 0.35954 0.36005 0.36031 0.36077 Eigenvalues --- 0.36157 0.36331 0.36477 0.36530 0.36921 Eigenvalues --- 0.37549 0.41852 0.42080 0.42612 0.43067 Eigenvalues --- 0.43592 0.44856 0.45564 0.46445 0.46916 Eigenvalues --- 0.47083 0.47539 0.48056 0.48218 0.48423 Eigenvalues --- 0.48659 0.49967 0.50195 0.51176 0.52677 Eigenvalues --- 0.53527 0.53870 0.56330 0.57259 0.62266 Eigenvalues --- 0.65200 0.66961 1.28922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-1.40258743D-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: 0.66653 0.33347 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002010 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 -0.00000 0.00000 3.29415 R2 3.23189 0.00000 -0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 -0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 -0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 -0.00000 -0.00000 0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 0.00000 2.59995 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 -0.00000 -0.00000 0.00000 -0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 0.00000 -0.00000 0.00000 -0.00000 2.19130 R16 2.93563 0.00000 0.00000 -0.00000 0.00000 2.93563 R17 2.91671 0.00000 -0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 0.00000 -0.00000 0.00000 0.00000 2.06056 R22 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 -0.00000 -0.00000 0.00000 -0.00000 2.05124 R24 2.62685 0.00000 -0.00000 0.00000 0.00000 2.62685 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 -0.00000 -0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 -0.00000 -0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 -0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 -0.00000 -0.00000 0.00000 0.00000 2.62328 R31 2.04019 -0.00000 0.00000 -0.00000 0.00000 2.04019 R32 2.58625 -0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 0.00000 -0.00000 0.00000 0.00000 2.61399 R35 2.03880 0.00000 -0.00000 0.00000 0.00000 2.03880 R36 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 0.00000 -0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 -0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 -0.00000 0.00000 -0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R42 2.03536 -0.00000 -0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 -0.00000 -0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 -0.00000 -0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 -0.00000 -0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 0.00000 -0.00000 0.00000 0.00000 2.64378 R48 2.04131 0.00000 -0.00000 0.00000 0.00000 2.04131 R49 2.64145 -0.00000 -0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69599 -0.00000 -0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 0.00000 -0.00000 0.00000 -0.00000 1.56033 A2 1.86440 -0.00000 0.00000 -0.00000 -0.00000 1.86440 A3 2.09306 0.00000 -0.00000 0.00000 0.00000 2.09306 A4 1.91285 -0.00000 -0.00000 0.00000 0.00000 1.91285 A5 2.26836 -0.00000 0.00000 -0.00000 0.00000 2.26836 A6 1.95327 0.00000 0.00000 0.00000 0.00000 1.95327 A7 1.79047 0.00000 0.00000 0.00000 0.00000 1.79047 A8 1.79172 0.00000 0.00000 0.00000 0.00000 1.79172 A9 1.87204 0.00000 -0.00000 0.00000 -0.00000 1.87204 A10 1.89699 0.00000 0.00000 0.00000 0.00000 1.89699 A11 1.92939 -0.00000 0.00000 0.00000 0.00000 1.92939 A12 1.92145 -0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91219 0.00000 0.00000 -0.00000 -0.00000 1.91219 A14 1.93088 0.00000 -0.00000 0.00000 -0.00000 1.93088 A15 1.93906 0.00000 -0.00000 0.00000 -0.00000 1.93906 A16 1.94827 -0.00000 -0.00000 0.00000 -0.00000 1.94826 A17 1.85396 -0.00000 0.00000 -0.00000 0.00000 1.85396 A18 1.92373 0.00000 0.00000 -0.00000 0.00000 1.92373 A19 1.91261 -0.00000 -0.00000 0.00000 -0.00000 1.91261 A20 1.88394 0.00000 0.00000 -0.00000 0.00000 1.88394 A21 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A22 1.90162 -0.00000 -0.00000 0.00000 0.00000 1.90162 A23 1.88101 -0.00000 -0.00000 -0.00000 -0.00000 1.88101 A24 1.89125 0.00000 0.00000 0.00000 0.00000 1.89125 A25 1.95427 -0.00000 -0.00000 -0.00000 -0.00000 1.95427 A26 1.90673 0.00000 -0.00000 -0.00000 -0.00000 1.90673 A27 2.13819 0.00000 0.00000 0.00000 0.00000 2.13819 A28 2.11118 -0.00000 -0.00000 -0.00000 -0.00000 2.11118 A29 2.03382 0.00000 -0.00000 0.00000 0.00000 2.03382 A30 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A31 1.93000 -0.00000 -0.00000 -0.00000 -0.00000 1.93000 A32 1.92164 0.00000 0.00000 -0.00000 -0.00000 1.92164 A33 1.90154 0.00000 0.00000 0.00000 0.00000 1.90154 A34 1.89801 0.00000 -0.00000 0.00000 0.00000 1.89801 A35 1.89487 0.00000 0.00000 0.00000 0.00000 1.89487 A36 1.98688 -0.00000 -0.00000 0.00000 -0.00000 1.98688 A37 2.11701 0.00000 0.00000 -0.00000 0.00000 2.11701 A38 2.17928 -0.00000 0.00000 0.00000 0.00000 2.17928 A39 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A40 2.04815 0.00000 -0.00000 0.00000 0.00000 2.04815 A41 2.15969 -0.00000 0.00000 -0.00000 -0.00000 2.15969 A42 2.12927 0.00000 -0.00000 0.00000 0.00000 2.12927 A43 2.06007 -0.00000 -0.00000 -0.00000 -0.00000 2.06007 A44 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A45 2.00006 -0.00000 -0.00000 0.00000 -0.00000 2.00006 A46 2.07577 -0.00000 0.00000 0.00000 0.00000 2.07577 A47 2.20735 0.00000 -0.00000 -0.00000 -0.00000 2.20735 A48 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 A49 2.11342 -0.00000 -0.00000 0.00000 0.00000 2.11342 A50 2.12580 -0.00000 0.00000 -0.00000 -0.00000 2.12580 A51 2.06677 0.00000 0.00000 -0.00000 -0.00000 2.06677 A52 2.12228 0.00000 0.00000 0.00000 0.00000 2.12228 A53 2.09413 -0.00000 -0.00000 0.00000 -0.00000 2.09413 A54 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 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D115 3.13999 0.00000 0.00000 -0.00000 -0.00000 3.13999 D116 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13902 0.00000 0.00000 0.00000 0.00000 3.13903 D120 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D121 0.00057 0.00000 -0.00000 0.00000 -0.00000 0.00057 D122 3.14076 -0.00000 -0.00000 0.00000 -0.00000 3.14076 D123 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-6.142325D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563778 2.599350 2 9 0 -3.557639 -0.956615 1.729433 3 9 0 -6.923133 -0.957275 -1.513395 4 8 0 -0.782904 0.324084 -1.209766 5 7 0 -2.191441 1.985875 0.816339 6 7 0 1.565466 -1.040963 0.233169 7 7 0 -1.983726 2.729469 -0.291368 8 7 0 -3.807495 3.454276 0.812061 9 7 0 8.668230 0.759168 -1.745502 10 6 0 -1.504157 -0.181156 -0.113052 11 6 0 -0.862872 -1.542498 0.272656 12 6 0 -1.381596 0.814054 1.060319 13 6 0 -2.968662 -0.393865 -0.487143 14 6 0 -0.774670 -2.470216 -0.935766 15 6 0 0.493707 -1.360427 0.886710 16 6 0 -3.929640 -0.773779 0.442633 17 6 0 -3.407237 -0.212312 -1.795936 18 6 0 2.658686 -0.932244 1.061398 19 6 0 -5.260513 -0.969851 0.133254 20 6 0 -4.733914 -0.398505 -2.159669 21 6 0 -3.287257 2.421195 1.450464 22 6 0 2.399401 -1.179317 2.382290 23 6 0 -5.637027 -0.774495 -1.183369 24 6 0 3.956220 -0.572928 0.480105 25 6 0 -2.977915 3.597058 -0.246083 26 6 0 5.120889 -0.526513 1.254031 27 6 0 4.038274 -0.268051 -0.882540 28 6 0 6.333161 -0.183583 0.688086 29 6 0 5.245829 0.075493 -1.460235 30 6 0 6.401974 0.119885 -0.675899 31 6 0 7.652160 0.472729 -1.265718 32 1 0 -1.515929 -1.984388 1.025796 33 1 0 -0.339403 1.116155 1.146251 34 1 0 -1.705980 0.376730 1.999344 35 1 0 -0.102077 -2.047193 -1.677545 36 1 0 -1.756507 -2.606817 -1.385837 37 1 0 -0.393721 -3.443808 -0.632925 38 1 0 -1.027710 1.259996 -1.300218 39 1 0 -2.679611 0.076291 -2.539473 40 1 0 -5.971672 -1.260263 0.890824 41 1 0 -5.066803 -0.256792 -3.176834 42 1 0 -3.654531 1.967369 2.355628 43 1 0 3.074138 -1.158220 3.220545 44 1 0 -3.100050 4.356493 -1.000016 45 1 0 5.085386 -0.764366 2.307545 46 1 0 3.139032 -0.303954 -1.478832 47 1 0 7.227477 -0.151377 1.293088 48 1 0 5.300232 0.310046 -2.513417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433557 0.000000 3 F 8.724415 4.673594 0.000000 4 O 4.518228 4.240075 6.279848 0.000000 5 N 4.941088 3.370235 6.039760 2.975000 0.000000 6 N 2.557699 5.337801 8.666821 3.075752 4.859648 7 N 5.851989 4.488658 6.283563 2.841004 1.350219 8 N 7.008556 4.512201 5.880197 4.799378 2.183541 9 N 9.328327 12.825404 15.687277 9.476299 11.224985 10 C 3.786430 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118851 6.345016 2.384973 3.809212 12 C 3.543186 2.884120 6.361622 2.398289 1.445177 13 C 4.970134 2.361524 4.124132 2.411467 2.822463 14 C 3.954054 4.139950 6.358163 2.807713 4.993380 15 C 1.743189 4.157722 7.805931 2.976999 4.291003 16 C 5.210344 1.351913 3.580603 3.719902 3.282785 17 C 6.197075 3.606222 3.605042 2.741977 3.624109 18 C 2.533413 6.252165 9.921766 4.310579 5.665616 19 C 6.521206 2.334039 2.340068 4.850459 4.315336 20 C 7.351731 4.101246 2.350015 4.127340 4.583237 21 C 5.785864 3.400079 5.780840 4.212658 1.338818 22 C 1.710243 5.996845 10.106202 5.028931 5.791932 23 C 7.462531 3.583495 1.340296 4.976956 4.846704 24 C 3.971303 7.626671 11.067162 5.110732 6.667402 25 C 6.971847 4.997467 6.157334 4.056984 2.084033 26 C 4.692077 8.702175 12.365382 6.453572 7.744278 27 C 4.963275 8.061912 11.001157 4.868415 6.839278 28 C 6.063137 9.975466 13.460106 7.382273 8.797263 29 C 6.277400 9.420206 12.212824 6.039052 8.009078 30 C 6.748278 10.302348 13.394781 7.207578 8.919387 31 C 8.171020 11.690747 14.647369 8.436559 10.174530 32 H 2.788263 2.391653 6.061379 3.296074 4.032763 33 H 3.236369 3.872147 7.397184 2.524854 2.072510 34 H 3.184857 2.297674 6.429432 3.339645 2.055364 35 H 4.387103 4.973708 6.909534 2.511035 5.181750 36 H 4.820564 3.958807 5.425061 3.093394 5.111904 37 H 3.909431 4.666609 7.042109 3.831607 5.900306 38 H 5.131313 4.526886 6.302202 0.971618 2.522099 39 H 6.390608 4.478994 4.486488 2.329597 3.891824 40 H 6.939269 2.573523 2.603335 5.817727 4.983283 41 H 8.299054 5.180616 2.589144 4.749585 5.407651 42 H 5.648274 2.991854 5.848644 4.864018 2.123768 43 H 2.442404 6.800333 11.063273 6.058189 6.587250 44 H 7.925012 5.990692 6.566250 4.655479 3.121625 45 H 4.420937 8.664471 12.603227 6.927700 7.920841 46 H 4.892844 7.454149 10.083412 3.981006 6.238995 47 H 6.759890 10.823933 14.448722 8.405744 9.670116 48 H 7.098053 9.902933 12.329509 6.221273 8.367845 6 7 8 9 10 6 N 0.000000 7 N 5.204618 0.000000 8 N 7.029295 2.251451 0.000000 9 N 7.589788 10.929811 13.017237 0.000000 10 C 3.206512 2.955252 4.401995 10.345365 0.000000 11 C 2.479903 4.452430 5.824904 10.010621 1.553470 12 C 3.579167 2.420420 3.594076 10.434302 1.543458 13 C 4.636367 3.280798 4.147259 11.761387 1.526422 14 C 2.980840 5.377153 6.881316 10.012640 2.539450 15 C 1.295314 4.924712 6.456568 8.845567 2.526196 16 C 5.505583 4.074074 4.245921 12.878051 2.557919 17 C 5.434307 3.597802 4.517269 12.114587 2.540626 18 C 1.375832 6.065485 7.817623 6.845012 4.390072 19 C 6.827080 4.960101 4.705840 14.160830 3.846155 20 C 6.769092 4.564899 4.953115 13.458426 3.829779 21 C 6.084181 2.197318 1.321159 12.486401 3.520832 22 C 2.309396 6.452818 7.903250 7.752071 4.739286 23 C 7.345304 5.140043 5.021099 14.398212 4.310249 24 C 2.448620 6.839879 8.752361 5.378741 5.506454 25 C 6.510240 1.320293 1.352130 12.080339 4.057654 26 C 3.734683 7.966507 9.785605 4.820146 6.773436 27 C 2.820812 6.752710 8.847795 4.820413 5.596268 28 C 4.865488 8.866556 10.774149 3.501954 7.878159 29 C 4.202281 7.789499 9.926841 3.501660 6.887894 30 C 5.056262 8.790777 10.842760 2.586243 7.931856 31 C 6.448704 9.944473 12.022083 1.159586 9.251722 32 H 3.318629 4.916726 5.905592 10.905242 2.132782 33 H 3.019172 2.715387 4.195969 9.467161 2.150700 34 H 3.978892 3.295434 3.911176 11.036049 2.194125 35 H 2.728374 5.317761 7.084801 9.208614 2.809904 36 H 4.013550 5.452104 6.765660 10.960583 2.750908 37 H 3.219036 6.383895 7.831053 10.050960 3.485432 38 H 3.790810 2.022645 4.123565 9.719072 1.926988 39 H 5.191963 3.546489 4.890366 11.396062 2.708411 40 H 7.568953 5.763614 5.188135 15.011831 4.704352 41 H 7.498668 5.171946 5.591883 13.846733 4.699460 42 H 6.387743 3.221642 2.148695 13.043369 3.915948 43 H 3.348770 7.282146 8.627444 7.722168 5.747027 44 H 7.240187 2.096561 2.144317 12.328379 4.891199 45 H 4.095044 8.302625 9.955739 5.620065 7.044254 46 H 2.439311 6.070780 8.223546 5.636788 4.841451 47 H 5.828650 9.780390 11.619067 3.483949 8.844182 48 H 4.828813 7.990441 10.192922 3.483507 7.232064 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053865 0.000000 15 C 1.500173 2.876677 3.848339 2.482303 0.000000 16 C 3.166210 3.065171 1.390071 3.838191 4.484123 17 C 3.538680 3.648950 1.392209 3.573293 4.871562 18 C 3.660040 4.401527 5.861304 4.259338 2.213818 19 C 4.436958 4.368954 2.443201 4.849400 5.816467 20 C 4.712737 4.803817 2.431764 4.633091 6.126479 21 C 4.793301 2.523224 3.432257 5.994421 5.377191 22 C 3.901908 4.474045 6.137319 4.769763 2.429245 23 C 5.049990 5.066194 2.783843 5.155511 6.497265 24 C 4.920035 5.545507 6.994399 5.290152 3.574140 25 C 5.581893 3.464106 3.998207 6.491668 6.157275 26 C 6.148229 6.642060 8.275876 6.582615 4.716052 27 C 5.194220 5.858383 7.019211 5.293089 4.109438 28 C 7.334993 7.787896 9.378129 7.641129 5.960171 29 C 6.552635 7.128915 8.285232 6.557599 5.491145 30 C 7.512740 8.005017 9.386607 7.634159 6.288139 31 C 8.884453 9.334651 10.684523 8.932036 7.696548 32 H 1.090399 2.801877 2.632334 2.152491 2.108864 33 H 2.847037 1.088493 3.444001 4.169689 2.625812 34 H 2.715827 1.085470 2.893234 4.193722 3.015674 35 H 2.153325 4.161707 3.516797 1.086999 2.720664 36 H 2.163783 4.222156 2.678456 1.088682 3.432408 37 H 2.157582 4.687468 3.994211 1.088447 2.727140 38 H 3.217930 2.428216 2.676498 3.756505 3.736841 39 H 3.718748 3.897133 2.125242 3.561653 4.885984 40 H 5.153797 5.039872 3.415774 5.639968 6.466156 41 H 5.587938 5.716723 3.414003 5.323911 6.974931 42 H 4.944826 2.859055 3.758616 6.230492 5.517230 43 H 4.933333 5.330104 7.130682 5.814601 3.485154 44 H 6.436051 4.443752 4.779769 7.212175 7.011276 45 H 6.334669 6.772654 8.533185 6.911530 4.843302 46 H 4.540588 5.304084 6.188332 4.506071 3.702657 47 H 8.272257 8.666163 10.353225 8.624335 6.853510 48 H 7.012701 7.594237 8.542592 6.864640 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619216 6.743744 0.000000 19 C 1.380356 2.780337 7.973492 0.000000 20 C 2.749484 1.388180 8.081503 2.420999 0.000000 21 C 3.411193 4.181969 6.837483 4.138595 4.803809 22 C 6.632005 7.218706 1.368586 7.986008 8.492541 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888506 7.715627 1.466494 9.231793 9.083901 25 C 4.525961 4.134932 7.348153 5.119649 4.765487 26 C 9.090191 9.062558 2.502832 10.451134 10.430095 27 C 8.093176 7.501535 2.474532 9.380394 8.865628 28 C 10.282687 10.052191 3.768504 11.633543 11.429613 29 C 9.409112 8.664356 3.750663 10.677788 10.015446 30 C 10.430340 9.878535 4.258800 11.741203 11.246258 31 C 11.773289 11.093272 5.685438 13.068102 12.448817 32 H 2.762545 3.831380 4.305309 3.980933 4.797670 33 H 4.117855 4.453414 3.632035 5.440120 5.703949 34 H 2.948166 4.200642 4.652254 4.234416 5.202573 35 H 4.557079 3.782179 4.045582 5.572173 4.940094 36 H 3.380212 2.937132 5.318561 4.155159 3.786873 37 H 4.559451 4.569074 4.300683 5.512999 5.517435 38 H 3.949046 2.841756 4.896188 4.994365 4.150329 39 H 3.343374 1.079620 6.517733 3.859914 2.142392 40 H 2.146494 3.859172 8.638274 1.078888 3.402966 41 H 3.828962 2.159402 8.837535 3.391557 1.079593 42 H 3.353972 4.695493 7.066789 4.018132 5.210598 43 H 7.544368 8.250336 2.210335 8.890065 9.512600 44 H 5.393435 4.647777 8.085989 5.858484 5.159875 45 H 9.205904 9.448172 2.733119 10.573901 10.793911 46 H 7.340224 6.554585 2.660498 8.578729 7.902896 47 H 11.206779 11.074426 4.640827 12.568412 12.452208 48 H 9.752099 8.752579 4.615231 10.962314 10.065350 21 22 23 24 25 21 C 0.000000 22 C 6.794857 0.000000 23 C 4.761401 8.801249 0.000000 24 C 7.897742 2.531738 9.738489 0.000000 25 C 2.087250 7.657521 5.201909 8.123937 0.000000 26 C 8.912043 3.017551 11.033367 1.399133 9.211125 27 C 8.144837 3.765026 9.693216 1.398743 8.035612 28 C 9.995926 4.397304 12.130001 2.417581 10.092673 29 C 9.316010 4.943854 10.919510 2.418359 9.028043 30 C 10.183254 5.202022 12.082839 2.792499 10.012882 31 C 11.438751 6.605202 13.347841 4.219155 11.126527 32 H 4.767296 4.221140 4.829876 5.677535 5.908267 33 H 3.238135 3.781274 6.088227 4.663596 3.880106 34 H 2.642262 4.407049 5.187304 5.938892 4.126775 35 H 6.316352 4.846944 5.700845 4.826871 6.494389 36 H 5.972328 5.788619 4.296141 6.344580 6.424869 37 H 6.863769 4.692651 5.909355 5.329425 7.510092 38 H 3.744354 5.590724 5.039704 5.600778 3.221236 39 H 4.667699 7.183082 3.362910 7.319398 4.212413 40 H 4.590470 8.503287 2.156440 9.960128 5.817964 41 H 5.634739 9.354096 2.137071 9.741051 5.273036 42 H 1.077113 6.822935 4.896184 8.239795 3.143660 43 H 7.510842 1.076284 9.768629 2.937797 8.441417 44 H 3.128142 8.504655 5.726859 8.733893 1.077067 45 H 8.999086 2.718876 11.276379 2.156665 9.516295 46 H 7.569967 4.027602 8.793630 2.139527 7.358981 47 H 10.826011 5.055030 13.115509 3.397024 10.980430 48 H 9.690938 5.882259 11.071084 3.398115 9.190918 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798885 6.118556 8.060097 7.492985 8.367611 33 H 5.703049 5.019569 6.813394 6.250725 7.054003 34 H 6.926578 6.458905 8.164627 7.770912 8.541769 35 H 6.179481 4.576012 7.105037 5.757874 6.928363 36 H 7.654747 6.269181 8.695744 7.498869 8.631323 37 H 6.517832 5.458051 7.591118 6.698838 7.673540 38 H 6.893553 5.307879 7.760135 6.386387 7.542535 39 H 8.694933 6.927769 9.576781 7.998585 9.270923 40 H 11.122735 10.214124 12.353512 11.538806 12.548568 41 H 11.112803 9.389693 12.037530 10.459804 11.744335 42 H 9.189177 8.640723 10.351874 9.866936 10.664739 43 H 2.907820 4.307814 4.240813 5.305468 5.281128 44 H 9.823865 8.506226 10.604124 9.391084 10.408764 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372376 3.318447 0.000000 34 H 9.911843 2.561014 1.772582 0.000000 35 H 8.163811 3.051389 4.246989 4.686941 0.000000 36 H 9.900558 2.502253 4.720188 4.512600 1.770709 37 H 8.970835 2.478026 4.895066 4.821553 1.768282 38 H 8.715568 4.021781 2.545519 3.482430 3.454948 39 H 10.417539 4.279217 4.488035 4.651783 3.449027 40 H 13.901897 4.516218 6.118420 4.701563 6.455069 41 H 12.882414 5.766749 6.551515 6.203974 5.486520 42 H 11.966176 4.685985 3.630046 2.540457 6.708437 43 H 6.613988 5.154434 4.596492 5.166907 5.905075 44 H 11.435220 6.842523 4.767329 5.174756 7.103103 45 H 4.570224 6.834375 5.857755 6.893456 6.666061 46 H 4.584428 5.546682 4.583370 6.002931 3.685534 47 H 2.667837 8.937478 7.673712 8.976878 8.132721 48 H 2.667356 8.015641 6.771149 8.334054 5.953167 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935825 4.793014 0.000000 39 H 3.063016 4.609915 2.380271 0.000000 40 H 4.976345 6.180875 5.966166 4.938723 0.000000 41 H 4.437155 6.202115 4.704955 2.493162 4.286208 42 H 6.206789 6.988932 4.556949 5.337478 4.234666 43 H 6.830251 5.665615 6.565838 8.234529 9.341557 44 H 7.102228 8.264603 3.738049 4.568022 6.585547 45 H 7.990444 6.770996 7.381323 9.192142 11.158474 46 H 5.410927 4.801519 4.454164 5.926733 9.462279 47 H 9.691119 8.522457 8.767286 10.625006 13.251753 48 H 7.718620 7.074515 6.512841 7.983308 11.878996 41 42 43 44 45 41 H 0.000000 42 H 6.127768 0.000000 43 H 10.392976 7.469430 0.000000 44 H 5.467088 4.156406 9.292244 0.000000 45 H 11.550021 9.157011 2.243615 10.206102 0.000000 46 H 8.379807 8.124931 4.776832 7.802254 4.282164 47 H 13.082072 11.137153 4.688181 11.499436 2.448148 48 H 10.403693 10.326767 6.323735 9.446102 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901099 0.0620183 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3311865554 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2913710810 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2785. Iteration 1 A*A^-1 deviation from orthogonality is 4.61D-15 for 1329 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2785. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3327 2776. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 3 cycles NFock= 3 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 0.000000670 -0.000003252 -0.000001978 2 9 0.000000406 -0.000003322 -0.000000814 3 9 0.000000108 0.000000048 -0.000000539 4 8 -0.000000228 0.000001377 0.000000629 5 7 -0.000000557 -0.000001745 0.000003056 6 7 0.000000273 0.000000115 -0.000001395 7 7 -0.000000761 -0.000000211 0.000003953 8 7 -0.000000926 -0.000002215 0.000005103 9 7 -0.000000463 0.000004759 0.000000409 10 6 -0.000000013 -0.000000286 0.000000052 11 6 0.000000423 -0.000000628 -0.000001857 12 6 -0.000000170 -0.000001808 0.000001312 13 6 0.000000038 -0.000000214 -0.000000073 14 6 0.000000586 0.000001034 -0.000003082 15 6 0.000000473 -0.000001032 -0.000001757 16 6 0.000000164 -0.000001698 -0.000000646 17 6 -0.000000103 0.000001421 0.000000164 18 6 0.000000305 -0.000000659 -0.000001336 19 6 0.000000289 -0.000001660 -0.000000730 20 6 -0.000000147 0.000001520 0.000000013 21 6 -0.000000561 -0.000002844 0.000003565 22 6 0.000000505 -0.000002514 -0.000001641 23 6 0.000000119 -0.000000045 -0.000000295 24 6 0.000000158 0.000000475 -0.000001021 25 6 -0.000001140 -0.000000478 0.000005185 26 6 0.000000230 -0.000000235 -0.000001013 27 6 -0.000000041 0.000002323 -0.000000583 28 6 0.000000102 0.000000852 -0.000000619 29 6 -0.000000259 0.000003431 -0.000000252 30 6 -0.000000196 0.000002687 -0.000000238 31 6 -0.000000063 0.000003908 -0.000000023 32 1 0.000000634 -0.000001809 -0.000002379 33 1 -0.000000236 -0.000001630 0.000001646 34 1 0.000000049 -0.000003139 0.000000769 35 1 0.000000403 0.000002195 -0.000002581 36 1 0.000000588 0.000001340 -0.000003185 37 1 0.000000892 0.000000721 -0.000004420 38 1 -0.000000497 0.000001451 0.000001896 39 1 -0.000000262 0.000002617 0.000000456 40 1 0.000000424 -0.000002878 -0.000001031 41 1 -0.000000237 0.000002788 0.000000222 42 1 -0.000000365 -0.000004163 0.000003053 43 1 0.000000582 -0.000003425 -0.000001681 44 1 -0.000001351 0.000000450 0.000006202 45 1 0.000000398 -0.000001660 -0.000001327 46 1 -0.000000057 0.000002868 -0.000000539 47 1 0.000000144 0.000000307 -0.000000713 48 1 -0.000000330 0.000004862 0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006202 RMS 0.000001818 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 0.000000028 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 105 DE= -4.50D-11 DEPred=-6.14D-12 R= 7.33D+00 Trust test= 7.33D+00 RLast= 5.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 Eigenvalues --- 0.00066 0.00260 0.00362 0.00393 0.00651 Eigenvalues --- 0.00836 0.00981 0.01249 0.01459 0.01598 Eigenvalues --- 0.01775 0.01877 0.01966 0.02122 0.02127 Eigenvalues --- 0.02180 0.02186 0.02197 0.02230 0.02234 Eigenvalues --- 0.02243 0.02247 0.02256 0.02285 0.02291 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02480 Eigenvalues --- 0.02538 0.02587 0.03158 0.03504 0.04030 Eigenvalues --- 0.04940 0.05229 0.05250 0.05382 0.05618 Eigenvalues --- 0.05678 0.05747 0.06018 0.06649 0.06709 Eigenvalues --- 0.07594 0.08295 0.08499 0.09359 0.12606 Eigenvalues --- 0.14771 0.15433 0.15542 0.15989 0.15998 Eigenvalues --- 0.16001 0.16003 0.16009 0.16016 0.16020 Eigenvalues --- 0.16041 0.16080 0.16108 0.16604 0.17324 Eigenvalues --- 0.18201 0.20012 0.20493 0.21872 0.22219 Eigenvalues --- 0.22588 0.22843 0.23121 0.24004 0.24054 Eigenvalues --- 0.24284 0.24440 0.24731 0.24977 0.25058 Eigenvalues --- 0.25194 0.25841 0.26891 0.27268 0.27903 Eigenvalues --- 0.28828 0.29527 0.30189 0.30459 0.32359 Eigenvalues --- 0.32830 0.33307 0.33953 0.34771 0.34968 Eigenvalues --- 0.35007 0.35061 0.35312 0.35576 0.35924 Eigenvalues --- 0.35943 0.35958 0.36004 0.36030 0.36084 Eigenvalues --- 0.36158 0.36348 0.36472 0.36551 0.36954 Eigenvalues --- 0.37558 0.41857 0.41951 0.42575 0.43068 Eigenvalues --- 0.43584 0.44769 0.45519 0.46458 0.46942 Eigenvalues --- 0.47164 0.47529 0.48028 0.48206 0.48414 Eigenvalues --- 0.48710 0.49972 0.50175 0.51262 0.52726 Eigenvalues --- 0.53546 0.53842 0.56122 0.57224 0.62296 Eigenvalues --- 0.65234 0.66820 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-1.44381348D-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: 0.33559 0.66441 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001105 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 -0.00000 0.00000 0.00000 3.29415 R2 3.23189 -0.00000 -0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 -0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 -0.00000 0.00000 2.65791 R6 1.83609 0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55154 0.00000 0.00000 -0.00000 0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 0.00000 2.73099 R9 2.53000 -0.00000 -0.00000 0.00000 0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 -0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 0.00000 -0.00000 0.00000 0.00000 2.93563 R17 2.91671 -0.00000 -0.00000 0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 -0.00000 0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 -0.00000 0.00000 -0.00000 2.88375 R20 2.83492 0.00000 -0.00000 0.00000 0.00000 2.83492 R21 2.06056 -0.00000 -0.00000 0.00000 -0.00000 2.06056 R22 2.05695 0.00000 -0.00000 0.00000 0.00000 2.05695 R23 2.05124 -0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 -0.00000 -0.00000 0.00000 -0.00000 2.62685 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 -0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 0.00000 0.00000 -0.00000 0.00000 2.05687 R29 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 0.00000 -0.00000 0.00000 -0.00000 2.62328 R31 2.04019 0.00000 -0.00000 0.00000 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0.00000 -3.14101 D115 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13903 -0.00000 -0.00000 -0.00000 -0.00000 3.13902 D120 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 -0.00000 -0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-6.189907D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747130 -1.563770 2.599355 2 9 0 -3.557642 -0.956614 1.729433 3 9 0 -6.923130 -0.957279 -1.513401 4 8 0 -0.782902 0.324084 -1.209762 5 7 0 -2.191443 1.985876 0.816337 6 7 0 1.565466 -1.040962 0.233172 7 7 0 -1.983725 2.729470 -0.291369 8 7 0 -3.807500 3.454274 0.812052 9 7 0 8.668228 0.759167 -1.745509 10 6 0 -1.504157 -0.181155 -0.113049 11 6 0 -0.862872 -1.542496 0.272662 12 6 0 -1.381599 0.814056 1.060321 13 6 0 -2.968661 -0.393865 -0.487143 14 6 0 -0.774670 -2.470216 -0.935758 15 6 0 0.493708 -1.360424 0.886715 16 6 0 -3.929640 -0.773780 0.442632 17 6 0 -3.407233 -0.212314 -1.795936 18 6 0 2.658687 -0.932243 1.061401 19 6 0 -5.260512 -0.969853 0.133252 20 6 0 -4.733910 -0.398508 -2.159671 21 6 0 -3.287263 2.421195 1.450457 22 6 0 2.399403 -1.179312 2.382293 23 6 0 -5.637025 -0.774498 -1.183373 24 6 0 3.956220 -0.572928 0.480105 25 6 0 -2.977916 3.597057 -0.246088 26 6 0 5.120895 -0.526533 1.254026 27 6 0 4.038269 -0.268033 -0.882535 28 6 0 6.333166 -0.183603 0.688079 29 6 0 5.245823 0.075511 -1.460233 30 6 0 6.401973 0.119884 -0.675902 31 6 0 7.652158 0.472727 -1.265723 32 1 0 -1.515928 -1.984385 1.025803 33 1 0 -0.339406 1.116157 1.146255 34 1 0 -1.705984 0.376733 1.999346 35 1 0 -0.102077 -2.047195 -1.677539 36 1 0 -1.756507 -2.606820 -1.385829 37 1 0 -0.393720 -3.443808 -0.632916 38 1 0 -1.027707 1.259995 -1.300215 39 1 0 -2.679607 0.076289 -2.539473 40 1 0 -5.971673 -1.260265 0.890820 41 1 0 -5.066797 -0.256796 -3.176837 42 1 0 -3.654540 1.967369 2.355621 43 1 0 3.074140 -1.158211 3.220548 44 1 0 -3.100049 4.356492 -1.000023 45 1 0 5.085395 -0.764403 2.307536 46 1 0 3.139023 -0.303920 -1.478823 47 1 0 7.227485 -0.151413 1.293076 48 1 0 5.300222 0.310080 -2.513412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433561 0.000000 3 F 8.724418 4.673594 0.000000 4 O 4.518226 4.240075 6.279847 0.000000 5 N 4.941088 3.370236 6.039760 2.975000 0.000000 6 N 2.557699 5.337803 8.666820 3.075751 4.859650 7 N 5.851988 4.488660 6.283566 2.841004 1.350219 8 N 7.008558 4.512201 5.880194 4.799377 2.183541 9 N 9.328327 12.825405 15.687272 9.476296 11.224987 10 C 3.786430 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118850 6.345016 2.384973 3.809212 12 C 3.543187 2.884120 6.361622 2.398289 1.445177 13 C 4.970136 2.361524 4.124132 2.411467 2.822463 14 C 3.954054 4.139948 6.358161 2.807714 4.993380 15 C 1.743189 4.157724 7.805931 2.976998 4.291004 16 C 5.210347 1.351913 3.580603 3.719902 3.282786 17 C 6.197076 3.606222 3.605042 2.741977 3.624108 18 C 2.533413 6.252168 9.921766 4.310577 5.665619 19 C 6.521209 2.334039 2.340068 4.850459 4.315336 20 C 7.351732 4.101246 2.350015 4.127340 4.583236 21 C 5.785866 3.400078 5.780836 4.212656 1.338818 22 C 1.710243 5.996849 10.106204 5.028929 5.791934 23 C 7.462534 3.583495 1.340296 4.976956 4.846704 24 C 3.971303 7.626674 11.067161 5.110730 6.667405 25 C 6.971847 4.997469 6.157335 4.056983 2.084033 26 C 4.692077 8.702182 12.365384 6.453574 7.744292 27 C 4.963275 8.061910 11.001151 4.868405 6.839268 28 C 6.063137 9.975472 13.460106 7.382274 8.797275 29 C 6.277399 9.420204 12.212817 6.039044 8.009069 30 C 6.748278 10.302350 13.394777 7.207575 8.919389 31 C 8.171020 11.690748 14.647365 8.436556 10.174531 32 H 2.788264 2.391653 6.061380 3.296075 4.032762 33 H 3.236367 3.872147 7.397184 2.524854 2.072510 34 H 3.184860 2.297674 6.429432 3.339645 2.055364 35 H 4.387103 4.973706 6.909531 2.511035 5.181750 36 H 4.820564 3.958803 5.425058 3.093396 5.111904 37 H 3.909432 4.666608 7.042107 3.831608 5.900306 38 H 5.131311 4.526886 6.302203 0.971618 2.522098 39 H 6.390608 4.478994 4.486488 2.329597 3.891823 40 H 6.939273 2.573523 2.603335 5.817727 4.983283 41 H 8.299056 5.180616 2.589144 4.749585 5.407650 42 H 5.648279 2.991852 5.848638 4.864016 2.123768 43 H 2.442404 6.800338 11.063275 6.058187 6.587252 44 H 7.925012 5.990694 6.566252 4.655478 3.121625 45 H 4.420938 8.664481 12.603231 6.927706 7.920864 46 H 4.892843 7.454143 10.083402 3.980990 6.238974 47 H 6.759890 10.823942 14.448724 8.405748 9.670134 48 H 7.098052 9.902928 12.329499 6.221261 8.367829 6 7 8 9 10 6 N 0.000000 7 N 5.204619 0.000000 8 N 7.029297 2.251451 0.000000 9 N 7.589787 10.929808 13.017239 0.000000 10 C 3.206513 2.955253 4.401993 10.345364 0.000000 11 C 2.479903 4.452431 5.824903 10.010620 1.553470 12 C 3.579170 2.420420 3.594076 10.434304 1.543458 13 C 4.636366 3.280800 4.147256 11.761384 1.526422 14 C 2.980839 5.377154 6.881314 10.012639 2.539450 15 C 1.295314 4.924712 6.456569 8.845566 2.526196 16 C 5.505583 4.074077 4.245919 12.878049 2.557919 17 C 5.434306 3.597804 4.517265 12.114582 2.540626 18 C 1.375832 6.065485 7.817626 6.845012 4.390073 19 C 6.827080 4.960103 4.705838 14.160828 3.846155 20 C 6.769091 4.564901 4.953111 13.458419 3.829779 21 C 6.084184 2.197318 1.321159 12.486405 3.520831 22 C 2.309396 6.452817 7.903254 7.752071 4.739286 23 C 7.345303 5.140045 5.021095 14.398208 4.310249 24 C 2.448620 6.839879 8.752365 5.378741 5.506454 25 C 6.510240 1.320293 1.352130 12.080337 4.057653 26 C 3.734682 7.966519 9.785622 4.820146 6.773440 27 C 2.820812 6.752696 8.847784 4.820413 5.596262 28 C 4.865487 8.866565 10.774164 3.501954 7.878162 29 C 4.202281 7.789486 9.926831 3.501660 6.887889 30 C 5.056262 8.790776 10.842763 2.586243 7.931855 31 C 6.448703 9.944471 12.022085 1.159586 9.251721 32 H 3.318629 4.916727 5.905591 10.905241 2.132783 33 H 3.019175 2.715387 4.195969 9.467164 2.150700 34 H 3.978896 3.295434 3.911176 11.036053 2.194125 35 H 2.728373 5.317762 7.084799 9.208612 2.809904 36 H 4.013549 5.452106 6.765657 10.960581 2.750908 37 H 3.219035 6.383896 7.831051 10.050958 3.485432 38 H 3.790809 2.022646 4.123564 9.719068 1.926988 39 H 5.191961 3.546490 4.890362 11.396054 2.708411 40 H 7.568953 5.763617 5.188133 15.011829 4.704352 41 H 7.498666 5.171948 5.591878 13.846725 4.699460 42 H 6.387747 3.221642 2.148695 13.043375 3.915946 43 H 3.348770 7.282144 8.627447 7.722168 5.747027 44 H 7.240187 2.096561 2.144317 12.328375 4.891199 45 H 4.095043 8.302645 9.955767 5.620065 7.044261 46 H 2.439312 6.070754 8.223522 5.636788 4.841439 47 H 5.828649 9.780406 11.619090 3.483948 8.844187 48 H 4.828814 7.990419 10.192902 3.483507 7.232055 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053864 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166210 3.065171 1.390071 3.838189 4.484124 17 C 3.538681 3.648950 1.392209 3.573293 4.871562 18 C 3.660040 4.401531 5.861304 4.259336 2.213818 19 C 4.436958 4.368954 2.443201 4.849397 5.816468 20 C 4.712737 4.803817 2.431764 4.633090 6.126479 21 C 4.793301 2.523224 3.432254 5.994419 5.377192 22 C 3.901908 4.474047 6.137320 4.769763 2.429245 23 C 5.049990 5.066194 2.783843 5.155509 6.497265 24 C 4.920035 5.545510 6.994398 5.290151 3.574139 25 C 5.581893 3.464106 3.998207 6.491667 6.157275 26 C 6.148228 6.642072 8.275879 6.582609 4.716052 27 C 5.194220 5.858377 7.019205 5.293093 4.109438 28 C 7.334992 7.787906 9.378131 7.641124 5.960170 29 C 6.552635 7.128910 8.285226 6.557601 5.491145 30 C 7.512739 8.005019 9.386605 7.634157 6.288138 31 C 8.884452 9.334654 10.684520 8.932034 7.696548 32 H 1.090399 2.801876 2.632336 2.152491 2.108865 33 H 2.847037 1.088493 3.444001 4.169690 2.625813 34 H 2.715828 1.085470 2.893234 4.193722 3.015677 35 H 2.153325 4.161707 3.516794 1.086999 2.720664 36 H 2.163783 4.222155 2.678455 1.088682 3.432408 37 H 2.157582 4.687469 3.994211 1.088447 2.727140 38 H 3.217930 2.428216 2.676498 3.756506 3.736839 39 H 3.718749 3.897132 2.125242 3.561653 4.885983 40 H 5.153797 5.039873 3.415774 5.639965 6.466158 41 H 5.587938 5.716723 3.414003 5.323910 6.974931 42 H 4.944824 2.859055 3.758612 6.230489 5.517232 43 H 4.933333 5.330106 7.130683 5.814601 3.485154 44 H 6.436051 4.443752 4.779770 7.212174 7.011276 45 H 6.334668 6.772673 8.533191 6.911521 4.843301 46 H 4.540587 5.304069 6.188322 4.506080 3.702656 47 H 8.272256 8.666177 10.353229 8.624328 6.853509 48 H 7.012700 7.594227 8.542583 6.864645 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619217 6.743743 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081502 2.420999 0.000000 21 C 3.411191 4.181966 6.837488 4.138593 4.803805 22 C 6.632008 7.218706 1.368586 7.986011 8.492541 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888506 7.715624 1.466494 9.231794 9.083898 25 C 4.525962 4.134931 7.348155 5.119649 4.765486 26 C 9.090196 9.062559 2.502832 10.451137 10.430096 27 C 8.093171 7.501528 2.474532 9.380390 8.865621 28 C 10.282691 10.052190 3.768504 11.633546 11.429612 29 C 9.409108 8.664348 3.750663 10.677783 10.015437 30 C 10.430339 9.878531 4.258800 11.741202 11.246253 31 C 11.773288 11.093266 5.685438 13.068100 12.448811 32 H 2.762546 3.831381 4.305309 3.980934 4.797672 33 H 4.117855 4.453414 3.632039 5.440120 5.703949 34 H 2.948166 4.200642 4.652259 4.234415 5.202572 35 H 4.557076 3.782177 4.045581 5.572170 4.940091 36 H 3.380209 2.937132 5.318560 4.155156 3.786872 37 H 4.559450 4.569073 4.300681 5.512997 5.517435 38 H 3.949047 2.841756 4.896187 4.994366 4.150330 39 H 3.343374 1.079620 6.517730 3.859914 2.142392 40 H 2.146494 3.859172 8.638276 1.078888 3.402966 41 H 3.828962 2.159402 8.837533 3.391557 1.079593 42 H 3.353968 4.695488 7.066795 4.018127 5.210592 43 H 7.544372 8.250336 2.210335 8.890068 9.512600 44 H 5.393436 4.647776 8.085989 5.858486 5.159875 45 H 9.205912 9.448176 2.733119 10.573908 10.793914 46 H 7.340215 6.554573 2.660498 8.578721 7.902885 47 H 11.206785 11.074427 4.640827 12.568417 12.452208 48 H 9.752092 8.752568 4.615230 10.962306 10.065338 21 22 23 24 25 21 C 0.000000 22 C 6.794861 0.000000 23 C 4.761397 8.801251 0.000000 24 C 7.897747 2.531739 9.738487 0.000000 25 C 2.087250 7.657522 5.201909 8.123938 0.000000 26 C 8.912060 3.017552 11.033369 1.399133 9.211138 27 C 8.144828 3.765025 9.693210 1.398743 8.035598 28 C 9.995941 4.397304 12.130002 2.417581 10.092685 29 C 9.316003 4.943854 10.919503 2.418359 9.028029 30 C 10.183258 5.202022 12.082836 2.792498 10.012881 31 C 11.438755 6.605202 13.347837 4.219155 11.126526 32 H 4.767295 4.221141 4.829878 5.677535 5.908267 33 H 3.238136 3.781275 6.088227 4.663600 3.880106 34 H 2.642262 4.407054 5.187303 5.938898 4.126775 35 H 6.316350 4.846944 5.700842 4.826869 6.494388 36 H 5.972325 5.788619 4.296139 6.344578 6.424868 37 H 6.863767 4.692650 5.909354 5.329422 7.510092 38 H 3.744353 5.590722 5.039705 5.600775 3.221235 39 H 4.667695 7.183081 3.362910 7.319394 4.212411 40 H 4.590468 8.503291 2.156440 9.960129 5.817965 41 H 5.634734 9.354096 2.137071 9.741047 5.273035 42 H 1.077113 6.822942 4.896178 8.239802 3.143660 43 H 7.510847 1.076284 9.768631 2.937797 8.441417 44 H 3.128142 8.504654 5.726860 8.733893 1.077067 45 H 8.999113 2.718877 11.276384 2.156665 9.516319 46 H 7.569947 4.027600 8.793620 2.139527 7.358954 47 H 10.826034 5.055031 13.115512 3.397024 10.980449 48 H 9.690922 5.882258 11.071074 3.398115 9.190894 26 27 28 29 30 26 C 0.000000 27 C 2.409107 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798885 6.118556 8.060096 7.492985 8.367611 33 H 5.703063 5.019563 6.813407 6.250720 7.054006 34 H 6.926591 6.458901 8.164639 7.770910 8.541773 35 H 6.179476 4.576015 7.105031 5.757876 6.928360 36 H 7.654742 6.269183 8.695739 7.498870 8.631321 37 H 6.517822 5.458057 7.591110 6.698843 7.673538 38 H 6.893558 5.307866 7.760138 6.386375 7.542531 39 H 8.694933 6.927760 9.576779 7.998575 9.270917 40 H 11.122739 10.214120 12.353516 11.538802 12.548567 41 H 11.112802 9.389685 12.037528 10.459794 11.744329 42 H 9.189196 8.640717 10.351891 9.866931 10.664745 43 H 2.907822 4.307813 4.240815 5.305468 5.281129 44 H 9.823878 8.506210 10.604135 9.391068 10.408762 45 H 1.080614 3.394026 2.125300 3.863584 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764338 0.000000 33 H 8.372379 3.318445 0.000000 34 H 9.911847 2.561013 1.772582 0.000000 35 H 8.163809 3.051389 4.246991 4.686942 0.000000 36 H 9.900556 2.502253 4.720189 4.512599 1.770709 37 H 8.970833 2.478026 4.895067 4.821553 1.768282 38 H 8.715564 4.021781 2.545519 3.482430 3.454949 39 H 10.417532 4.279219 4.488035 4.651783 3.449025 40 H 13.901896 4.516219 6.118420 4.701563 6.455066 41 H 12.882406 5.766751 6.551515 6.203974 5.486517 42 H 11.966183 4.685983 3.630047 2.540458 6.708434 43 H 6.613988 5.154435 4.596492 5.166912 5.905075 44 H 11.435217 6.842523 4.767329 5.174756 7.103102 45 H 4.570224 6.834374 5.857777 6.893476 6.666052 46 H 4.584428 5.546683 4.583353 6.002919 3.685543 47 H 2.667837 8.937477 7.673729 8.976894 8.132713 48 H 2.667356 8.015641 6.771138 8.334047 5.953172 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935827 4.793015 0.000000 39 H 3.063018 4.609915 2.380271 0.000000 40 H 4.976341 6.180873 5.966166 4.938723 0.000000 41 H 4.437155 6.202115 4.704956 2.493162 4.286208 42 H 6.206785 6.988929 4.556947 5.337473 4.234662 43 H 6.830251 5.665615 6.565834 8.234527 9.341562 44 H 7.102229 8.264602 3.738048 4.568021 6.585549 45 H 7.990436 6.770980 7.381334 9.192145 11.158482 46 H 5.410934 4.801534 4.454142 5.926719 9.462272 47 H 9.691112 8.522445 8.767294 10.625006 13.251759 48 H 7.718624 7.074525 6.512823 7.983295 11.878989 41 42 43 44 45 41 H 0.000000 42 H 6.127762 0.000000 43 H 10.392976 7.469437 0.000000 44 H 5.467087 4.156406 9.292243 0.000000 45 H 11.550023 9.157039 2.243618 10.206126 0.000000 46 H 8.379795 8.124913 4.776831 7.802224 4.282163 47 H 13.082072 11.137177 4.688183 11.499455 2.448149 48 H 10.403680 10.326754 6.323734 9.446075 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901098 0.0620183 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3312287054 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2914132281 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 988. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3193 503. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 985. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2798 2623. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000628 -0.000003254 -0.000002027 2 9 0.000000389 -0.000003322 -0.000000819 3 9 0.000000128 0.000000045 -0.000000518 4 8 -0.000000242 0.000001393 0.000000643 5 7 -0.000000484 -0.000001689 0.000002951 6 7 0.000000278 0.000000118 -0.000001390 7 7 -0.000000848 -0.000000152 0.000003859 8 7 -0.000000927 -0.000002183 0.000005100 9 7 -0.000000382 0.000004779 0.000000364 10 6 0.000000045 -0.000000285 0.000000002 11 6 0.000000441 -0.000000602 -0.000001836 12 6 -0.000000141 -0.000001840 0.000001346 13 6 0.000000061 -0.000000170 -0.000000169 14 6 0.000000598 0.000001008 -0.000003088 15 6 0.000000453 -0.000001055 -0.000001724 16 6 0.000000242 -0.000001718 -0.000000488 17 6 -0.000000156 0.000001422 0.000000118 18 6 0.000000337 -0.000000638 -0.000001369 19 6 0.000000234 -0.000001684 -0.000000682 20 6 -0.000000079 0.000001530 0.000000039 21 6 -0.000000673 -0.000002855 0.000003685 22 6 0.000000527 -0.000002520 -0.000001647 23 6 0.000000060 -0.000000017 -0.000000469 24 6 0.000000198 0.000000481 -0.000000964 25 6 -0.000001015 -0.000000564 0.000005195 26 6 0.000000206 -0.000000222 -0.000001033 27 6 -0.000000037 0.000002306 -0.000000572 28 6 0.000000070 0.000000876 -0.000000667 29 6 -0.000000165 0.000003416 -0.000000232 30 6 -0.000000090 0.000002717 -0.000000305 31 6 -0.000000318 0.000003837 0.000000112 32 1 0.000000622 -0.000001799 -0.000002375 33 1 -0.000000250 -0.000001621 0.000001644 34 1 0.000000037 -0.000003164 0.000000793 35 1 0.000000404 0.000002201 -0.000002585 36 1 0.000000590 0.000001342 -0.000003181 37 1 0.000000890 0.000000729 -0.000004419 38 1 -0.000000498 0.000001426 0.000001910 39 1 -0.000000279 0.000002609 0.000000485 40 1 0.000000403 -0.000002889 -0.000001009 41 1 -0.000000235 0.000002784 0.000000251 42 1 -0.000000372 -0.000004180 0.000003073 43 1 0.000000593 -0.000003420 -0.000001676 44 1 -0.000001351 0.000000447 0.000006207 45 1 0.000000393 -0.000001629 -0.000001344 46 1 -0.000000073 0.000002844 -0.000000556 47 1 0.000000133 0.000000330 -0.000000708 48 1 -0.000000339 0.000004833 0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006207 RMS 0.000001817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000062 RMS 0.000000016 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 106 DE= 3.68D-11 DEPred=-6.19D-12 R=-5.95D+00 Trust test=-5.95D+00 RLast= 3.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 Eigenvalues --- 0.00079 0.00253 0.00321 0.00375 0.00653 Eigenvalues --- 0.00826 0.00962 0.01245 0.01457 0.01599 Eigenvalues --- 0.01774 0.01876 0.01966 0.02122 0.02126 Eigenvalues --- 0.02180 0.02187 0.02200 0.02230 0.02234 Eigenvalues --- 0.02244 0.02247 0.02256 0.02285 0.02289 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02474 Eigenvalues --- 0.02539 0.02592 0.03161 0.03493 0.04025 Eigenvalues --- 0.04943 0.05227 0.05256 0.05388 0.05606 Eigenvalues --- 0.05681 0.05747 0.06011 0.06648 0.06709 Eigenvalues --- 0.07624 0.08303 0.08458 0.09364 0.12602 Eigenvalues --- 0.14707 0.15415 0.15526 0.15989 0.15998 Eigenvalues --- 0.16001 0.16003 0.16010 0.16015 0.16020 Eigenvalues --- 0.16043 0.16086 0.16118 0.16600 0.17321 Eigenvalues --- 0.18264 0.20033 0.20468 0.21886 0.22184 Eigenvalues --- 0.22522 0.22885 0.23095 0.23993 0.24059 Eigenvalues --- 0.24312 0.24460 0.24733 0.24976 0.25059 Eigenvalues --- 0.25189 0.25856 0.26910 0.27402 0.27846 Eigenvalues --- 0.28829 0.29502 0.30142 0.30555 0.32415 Eigenvalues --- 0.32777 0.33288 0.33989 0.34730 0.34968 Eigenvalues --- 0.35006 0.35063 0.35313 0.35568 0.35918 Eigenvalues --- 0.35941 0.35952 0.36007 0.36030 0.36081 Eigenvalues --- 0.36161 0.36343 0.36476 0.36555 0.36938 Eigenvalues --- 0.37454 0.41811 0.41894 0.42580 0.43068 Eigenvalues --- 0.43574 0.44890 0.45551 0.46422 0.46790 Eigenvalues --- 0.47176 0.47508 0.48073 0.48199 0.48400 Eigenvalues --- 0.48767 0.50071 0.50134 0.51108 0.52731 Eigenvalues --- 0.53541 0.53860 0.56220 0.57153 0.62276 Eigenvalues --- 0.65230 0.67044 1.28999 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-4.25646621D-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: 0.64863 0.35137 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000409 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 -0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 -0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 0.00000 -0.00000 0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 -0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 -0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 -0.00000 0.00000 0.00000 2.73099 R9 2.53000 0.00000 -0.00000 0.00000 0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 0.00000 2.59995 R12 2.49499 -0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 0.00000 -0.00000 0.00000 0.00000 2.55516 R15 2.19130 0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 0.00000 -0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 -0.00000 0.00000 0.00000 2.83492 R21 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 -0.00000 -0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 0.00000 -0.00000 0.00000 -0.00000 2.63089 R26 2.05413 0.00000 0.00000 -0.00000 0.00000 2.05413 R27 2.05731 -0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 -0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 -0.00000 -0.00000 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-0.00103 0.00000 -0.00000 0.00000 -0.00000 -0.00103 D117 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D118 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13902 0.00000 0.00000 -0.00000 0.00000 3.13902 D120 -0.00116 0.00000 0.00000 -0.00000 0.00000 -0.00116 D121 0.00057 0.00000 -0.00000 0.00000 -0.00000 0.00057 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.169219D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747129 -1.563776 2.599353 2 9 0 -3.557640 -0.956613 1.729434 3 9 0 -6.923132 -0.957276 -1.513397 4 8 0 -0.782903 0.324083 -1.209765 5 7 0 -2.191441 1.985876 0.816337 6 7 0 1.565466 -1.040963 0.233171 7 7 0 -1.983725 2.729469 -0.291370 8 7 0 -3.807497 3.454275 0.812054 9 7 0 8.668228 0.759170 -1.745505 10 6 0 -1.504157 -0.181156 -0.113051 11 6 0 -0.862872 -1.542498 0.272659 12 6 0 -1.381597 0.814055 1.060319 13 6 0 -2.968661 -0.393865 -0.487143 14 6 0 -0.774671 -2.470217 -0.935761 15 6 0 0.493708 -1.360426 0.886713 16 6 0 -3.929640 -0.773778 0.442633 17 6 0 -3.407235 -0.212314 -1.795936 18 6 0 2.658687 -0.932244 1.061400 19 6 0 -5.260512 -0.969850 0.133254 20 6 0 -4.733912 -0.398507 -2.159669 21 6 0 -3.287260 2.421196 1.450459 22 6 0 2.399402 -1.179316 2.382292 23 6 0 -5.637026 -0.774496 -1.183370 24 6 0 3.956220 -0.572928 0.480105 25 6 0 -2.977915 3.597057 -0.246088 26 6 0 5.120892 -0.526527 1.254028 27 6 0 4.038271 -0.268038 -0.882536 28 6 0 6.333164 -0.183596 0.688082 29 6 0 5.245825 0.075507 -1.460233 30 6 0 6.401973 0.119886 -0.675900 31 6 0 7.652159 0.472730 -1.265720 32 1 0 -1.515929 -1.984386 1.025800 33 1 0 -0.339403 1.116156 1.146252 34 1 0 -1.705981 0.376732 1.999345 35 1 0 -0.102078 -2.047195 -1.677541 36 1 0 -1.756507 -2.606819 -1.385832 37 1 0 -0.393721 -3.443809 -0.632919 38 1 0 -1.027708 1.259995 -1.300218 39 1 0 -2.679609 0.076288 -2.539473 40 1 0 -5.971672 -1.260262 0.890823 41 1 0 -5.066800 -0.256795 -3.176835 42 1 0 -3.654535 1.967369 2.355623 43 1 0 3.074140 -1.158217 3.220547 44 1 0 -3.100049 4.356491 -1.000022 45 1 0 5.085392 -0.764392 2.307540 46 1 0 3.139026 -0.303930 -1.478826 47 1 0 7.227481 -0.151400 1.293081 48 1 0 5.300225 0.310071 -2.513413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433559 0.000000 3 F 8.724417 4.673594 0.000000 4 O 4.518228 4.240075 6.279847 0.000000 5 N 4.941089 3.370235 6.039760 2.975000 0.000000 6 N 2.557699 5.337802 8.666821 3.075751 4.859648 7 N 5.851990 4.488659 6.283564 2.841004 1.350219 8 N 7.008558 4.512199 5.880194 4.799377 2.183541 9 N 9.328327 12.825404 15.687274 9.476297 11.224984 10 C 3.786431 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118851 6.345016 2.384973 3.809212 12 C 3.543188 2.884120 6.361622 2.398289 1.445177 13 C 4.970135 2.361524 4.124132 2.411467 2.822463 14 C 3.954054 4.139949 6.358162 2.807714 4.993380 15 C 1.743189 4.157723 7.805931 2.976999 4.291003 16 C 5.210346 1.351913 3.580603 3.719902 3.282785 17 C 6.197076 3.606222 3.605042 2.741977 3.624108 18 C 2.533413 6.252166 9.921766 4.310578 5.665617 19 C 6.521208 2.334039 2.340068 4.850459 4.315335 20 C 7.351732 4.101246 2.350015 4.127340 4.583236 21 C 5.785866 3.400077 5.780837 4.212657 1.338818 22 C 1.710243 5.996847 10.106203 5.028931 5.791934 23 C 7.462533 3.583495 1.340296 4.976956 4.846704 24 C 3.971303 7.626672 11.067161 5.110731 6.667403 25 C 6.971849 4.997467 6.157333 4.056983 2.084033 26 C 4.692077 8.702179 12.365383 6.453573 7.744286 27 C 4.963275 8.061910 11.001153 4.868408 6.839269 28 C 6.063137 9.975469 13.460106 7.382273 8.797269 29 C 6.277399 9.420204 12.212820 6.039046 8.009070 30 C 6.748278 10.302348 13.394779 7.207576 8.919387 31 C 8.171021 11.690747 14.647367 8.436557 10.174528 32 H 2.788263 2.391653 6.061380 3.296075 4.032762 33 H 3.236370 3.872147 7.397184 2.524854 2.072510 34 H 3.184859 2.297674 6.429432 3.339645 2.055364 35 H 4.387103 4.973707 6.909533 2.511035 5.181750 36 H 4.820564 3.958805 5.425060 3.093395 5.111904 37 H 3.909430 4.666609 7.042108 3.831608 5.900306 38 H 5.131313 4.526886 6.302202 0.971618 2.522098 39 H 6.390608 4.478994 4.486488 2.329597 3.891824 40 H 6.939271 2.573523 2.603335 5.817727 4.983282 41 H 8.299055 5.180616 2.589144 4.749585 5.407650 42 H 5.648277 2.991851 5.848640 4.864017 2.123768 43 H 2.442404 6.800336 11.063274 6.058189 6.587252 44 H 7.925013 5.990692 6.566249 4.655478 3.121625 45 H 4.420938 8.664477 12.603229 6.927704 7.920855 46 H 4.892844 7.454144 10.083406 3.980995 6.238979 47 H 6.759890 10.823938 14.448723 8.405747 9.670126 48 H 7.098052 9.902929 12.329503 6.221265 8.367832 6 7 8 9 10 6 N 0.000000 7 N 5.204618 0.000000 8 N 7.029295 2.251452 0.000000 9 N 7.589788 10.929807 13.017235 0.000000 10 C 3.206512 2.955252 4.401994 10.345363 0.000000 11 C 2.479903 4.452430 5.824903 10.010621 1.553470 12 C 3.579168 2.420420 3.594076 10.434301 1.543458 13 C 4.636366 3.280799 4.147257 11.761385 1.526422 14 C 2.980840 5.377154 6.881315 10.012640 2.539450 15 C 1.295314 4.924712 6.456568 8.845567 2.526196 16 C 5.505583 4.074075 4.245918 12.878049 2.557919 17 C 5.434306 3.597803 4.517266 12.114584 2.540626 18 C 1.375832 6.065485 7.817624 6.845012 4.390072 19 C 6.827080 4.960101 4.705838 14.160829 3.846155 20 C 6.769091 4.564899 4.953112 13.458422 3.829779 21 C 6.084182 2.197318 1.321159 12.486401 3.520831 22 C 2.309396 6.452819 7.903253 7.752071 4.739286 23 C 7.345303 5.140043 5.021096 14.398209 4.310249 24 C 2.448620 6.839878 8.752362 5.378741 5.506454 25 C 6.510240 1.320293 1.352130 12.080335 4.057653 26 C 3.734683 7.966514 9.785615 4.820146 6.773438 27 C 2.820812 6.752700 8.847786 4.820413 5.596263 28 C 4.865487 8.866561 10.774157 3.501954 7.878161 29 C 4.202281 7.789489 9.926832 3.501660 6.887890 30 C 5.056262 8.790774 10.842760 2.586243 7.931855 31 C 6.448703 9.944470 12.022082 1.159586 9.251720 32 H 3.318629 4.916727 5.905591 10.905241 2.132782 33 H 3.019173 2.715387 4.195969 9.467160 2.150700 34 H 3.978893 3.295434 3.911176 11.036049 2.194125 35 H 2.728374 5.317761 7.084800 9.208614 2.809904 36 H 4.013550 5.452104 6.765657 10.960582 2.750908 37 H 3.219036 6.383895 7.831051 10.050961 3.485432 38 H 3.790809 2.022645 4.123564 9.719068 1.926988 39 H 5.191961 3.546490 4.890364 11.396057 2.708411 40 H 7.568953 5.763615 5.188132 15.011829 4.704352 41 H 7.498667 5.171947 5.591880 13.846729 4.699460 42 H 6.387744 3.221642 2.148695 13.043370 3.915947 43 H 3.348770 7.282146 8.627447 7.722168 5.747027 44 H 7.240186 2.096561 2.144317 12.328374 4.891199 45 H 4.095043 8.302638 9.955757 5.620065 7.044258 46 H 2.439312 6.070761 8.223528 5.636788 4.841442 47 H 5.828650 9.780399 11.619080 3.483949 8.844185 48 H 4.828814 7.990424 10.192906 3.483507 7.232057 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053865 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166210 3.065171 1.390071 3.838190 4.484123 17 C 3.538680 3.648950 1.392209 3.573293 4.871562 18 C 3.660040 4.401528 5.861304 4.259337 2.213818 19 C 4.436959 4.368954 2.443201 4.849399 5.816468 20 C 4.712737 4.803817 2.431764 4.633091 6.126479 21 C 4.793301 2.523224 3.432255 5.994420 5.377191 22 C 3.901908 4.474047 6.137320 4.769763 2.429245 23 C 5.049990 5.066194 2.783843 5.155510 6.497265 24 C 4.920035 5.545508 6.994398 5.290152 3.574139 25 C 5.581892 3.464106 3.998206 6.491667 6.157275 26 C 6.148229 6.642067 8.275878 6.582611 4.716052 27 C 5.194220 5.858377 7.019207 5.293092 4.109438 28 C 7.334993 7.787901 9.378130 7.641126 5.960170 29 C 6.552635 7.128909 8.285227 6.557602 5.491145 30 C 7.512740 8.005016 9.386605 7.634158 6.288138 31 C 8.884453 9.334650 10.684521 8.932036 7.696548 32 H 1.090399 2.801877 2.632335 2.152491 2.108865 33 H 2.847038 1.088493 3.444001 4.169689 2.625813 34 H 2.715827 1.085470 2.893234 4.193722 3.015675 35 H 2.153325 4.161707 3.516796 1.086999 2.720664 36 H 2.163783 4.222155 2.678456 1.088682 3.432408 37 H 2.157582 4.687468 3.994211 1.088447 2.727140 38 H 3.217930 2.428216 2.676498 3.756506 3.736840 39 H 3.718748 3.897133 2.125242 3.561653 4.885984 40 H 5.153797 5.039872 3.415774 5.639967 6.466157 41 H 5.587938 5.716723 3.414003 5.323911 6.974931 42 H 4.944824 2.859055 3.758613 6.230490 5.517231 43 H 4.933333 5.330106 7.130683 5.814601 3.485154 44 H 6.436050 4.443752 4.779769 7.212174 7.011276 45 H 6.334669 6.772665 8.533189 6.911524 4.843301 46 H 4.540588 5.304072 6.188325 4.506078 3.702656 47 H 8.272257 8.666170 10.353227 8.624331 6.853509 48 H 7.012700 7.594228 8.542586 6.864644 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619216 6.743743 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081502 2.420999 0.000000 21 C 3.411191 4.181967 6.837485 4.138593 4.803806 22 C 6.632006 7.218706 1.368586 7.986009 8.492541 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888506 7.715625 1.466494 9.231793 9.083899 25 C 4.525960 4.134930 7.348154 5.119648 4.765485 26 C 9.090194 9.062559 2.502832 10.451136 10.430096 27 C 8.093173 7.501530 2.474532 9.380391 8.865624 28 C 10.282689 10.052191 3.768504 11.633544 11.429613 29 C 9.409109 8.664351 3.750663 10.677785 10.015441 30 C 10.430339 9.878532 4.258800 11.741202 11.246255 31 C 11.773288 11.093268 5.685438 13.068100 12.448813 32 H 2.762545 3.831380 4.305309 3.980933 4.797671 33 H 4.117855 4.453414 3.632036 5.440120 5.703948 34 H 2.948166 4.200642 4.652255 4.234416 5.202573 35 H 4.557078 3.782178 4.045582 5.572172 4.940093 36 H 3.380211 2.937132 5.318560 4.155158 3.786873 37 H 4.559451 4.569073 4.300682 5.512998 5.517435 38 H 3.949046 2.841756 4.896187 4.994365 4.150330 39 H 3.343374 1.079620 6.517731 3.859914 2.142392 40 H 2.146494 3.859172 8.638275 1.078888 3.402966 41 H 3.828962 2.159402 8.837534 3.391557 1.079593 42 H 3.353969 4.695490 7.066791 4.018128 5.210595 43 H 7.544370 8.250336 2.210335 8.890067 9.512600 44 H 5.393435 4.647776 8.085989 5.858483 5.159874 45 H 9.205909 9.448175 2.733119 10.573905 10.793913 46 H 7.340218 6.554578 2.660498 8.578724 7.902889 47 H 11.206782 11.074427 4.640827 12.568415 12.452208 48 H 9.752094 8.752572 4.615231 10.962309 10.065343 21 22 23 24 25 21 C 0.000000 22 C 6.794860 0.000000 23 C 4.761398 8.801250 0.000000 24 C 7.897744 2.531738 9.738488 0.000000 25 C 2.087250 7.657523 5.201908 8.123937 0.000000 26 C 8.912052 3.017552 11.033368 1.399133 9.211133 27 C 8.144829 3.765026 9.693213 1.398743 8.035601 28 C 9.995934 4.397304 12.130002 2.417581 10.092680 29 C 9.316003 4.943854 10.919505 2.418359 9.028032 30 C 10.183254 5.202022 12.082837 2.792499 10.012880 31 C 11.438751 6.605202 13.347838 4.219155 11.126524 32 H 4.767295 4.221140 4.829877 5.677535 5.908266 33 H 3.238136 3.781275 6.088227 4.663597 3.880106 34 H 2.642262 4.407052 5.187304 5.938894 4.126775 35 H 6.316351 4.846943 5.700844 4.826870 6.494388 36 H 5.972326 5.788619 4.296141 6.344579 6.424868 37 H 6.863767 4.692650 5.909355 5.329424 7.510092 38 H 3.744353 5.590724 5.039704 5.600776 3.221235 39 H 4.667696 7.183082 3.362910 7.319396 4.212412 40 H 4.590467 8.503289 2.156440 9.960128 5.817963 41 H 5.634736 9.354096 2.137071 9.741049 5.273035 42 H 1.077113 6.822939 4.896180 8.239798 3.143660 43 H 7.510846 1.076284 9.768630 2.937797 8.441419 44 H 3.128142 8.504656 5.726858 8.733893 1.077067 45 H 8.999102 2.718876 11.276382 2.156665 9.516310 46 H 7.569952 4.027601 8.793624 2.139527 7.358961 47 H 10.826024 5.055031 13.115511 3.397024 10.980441 48 H 9.690924 5.882258 11.071077 3.398115 9.190900 26 27 28 29 30 26 C 0.000000 27 C 2.409107 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798885 6.118556 8.060096 7.492985 8.367611 33 H 5.703056 5.019562 6.813400 6.250719 7.054002 34 H 6.926584 6.458900 8.164632 7.770908 8.541769 35 H 6.179478 4.576015 7.105034 5.757877 6.928362 36 H 7.654744 6.269183 8.695741 7.498871 8.631323 37 H 6.517827 5.458056 7.591114 6.698843 7.673541 38 H 6.893556 5.307870 7.760137 6.386378 7.542532 39 H 8.694933 6.927764 9.576780 7.998578 9.270919 40 H 11.122737 10.214121 12.353514 11.538803 12.548567 41 H 11.112803 9.389688 12.037529 10.459798 11.744332 42 H 9.189187 8.640717 10.351882 9.866930 10.664740 43 H 2.907821 4.307814 4.240814 5.305468 5.281129 44 H 9.823873 8.506214 10.604131 9.391072 10.408761 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372375 3.318446 0.000000 34 H 9.911843 2.561014 1.772582 0.000000 35 H 8.163810 3.051389 4.246990 4.686942 0.000000 36 H 9.900558 2.502253 4.720188 4.512599 1.770709 37 H 8.970836 2.478026 4.895067 4.821553 1.768282 38 H 8.715564 4.021781 2.545519 3.482430 3.454949 39 H 10.417535 4.279218 4.488035 4.651783 3.449026 40 H 13.901896 4.516218 6.118420 4.701563 6.455068 41 H 12.882410 5.766750 6.551515 6.203974 5.486518 42 H 11.966177 4.685984 3.630047 2.540458 6.708435 43 H 6.613988 5.154435 4.596493 5.166910 5.905075 44 H 11.435216 6.842523 4.767329 5.174756 7.103103 45 H 4.570224 6.834374 5.857769 6.893467 6.666055 46 H 4.584428 5.546683 4.583356 6.002921 3.685541 47 H 2.667837 8.937477 7.673722 8.976886 8.132716 48 H 2.667356 8.015642 6.771139 8.334047 5.953172 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935826 4.793015 0.000000 39 H 3.063016 4.609915 2.380272 0.000000 40 H 4.976343 6.180874 5.966166 4.938723 0.000000 41 H 4.437155 6.202115 4.704956 2.493162 4.286208 42 H 6.206786 6.988930 4.556948 5.337475 4.234662 43 H 6.830251 5.665615 6.565837 8.234528 9.341560 44 H 7.102228 8.264602 3.738048 4.568021 6.585547 45 H 7.990439 6.770986 7.381330 9.192144 11.158478 46 H 5.410933 4.801531 4.454148 5.926724 9.462274 47 H 9.691115 8.522450 8.767291 10.625006 13.251756 48 H 7.718624 7.074524 6.512828 7.983300 11.878991 41 42 43 44 45 41 H 0.000000 42 H 6.127764 0.000000 43 H 10.392976 7.469434 0.000000 44 H 5.467086 4.156406 9.292245 0.000000 45 H 11.550022 9.157027 2.243617 10.206118 0.000000 46 H 8.379800 8.124917 4.776831 7.802233 4.282163 47 H 13.082072 11.137166 4.688182 11.499448 2.448149 48 H 10.403685 10.326755 6.323734 9.446082 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901098 0.0620183 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3312752586 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2914597811 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2661. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 2315 2229. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2230 2067. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 2 cycles NFock= 2 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 0.000000601 -0.000003262 -0.000002022 2 9 0.000000399 -0.000003327 -0.000000804 3 9 0.000000149 0.000000048 -0.000000509 4 8 -0.000000230 0.000001371 0.000000651 5 7 -0.000000435 -0.000001695 0.000002883 6 7 0.000000270 0.000000112 -0.000001334 7 7 -0.000000884 0.000000003 0.000003843 8 7 -0.000000945 -0.000002192 0.000005080 9 7 -0.000000384 0.000004775 0.000000366 10 6 0.000000088 -0.000000261 -0.000000041 11 6 0.000000480 -0.000000632 -0.000001824 12 6 -0.000000109 -0.000001913 0.000001358 13 6 0.000000096 -0.000000160 -0.000000207 14 6 0.000000592 0.000001025 -0.000003093 15 6 0.000000429 -0.000001027 -0.000001748 16 6 0.000000276 -0.000001731 -0.000000409 17 6 -0.000000221 0.000001423 0.000000049 18 6 0.000000401 -0.000000656 -0.000001419 19 6 0.000000166 -0.000001697 -0.000000688 20 6 -0.000000042 0.000001531 0.000000069 21 6 -0.000000790 -0.000002784 0.000003753 22 6 0.000000535 -0.000002474 -0.000001680 23 6 0.000000046 -0.000000009 -0.000000547 24 6 0.000000218 0.000000467 -0.000000926 25 6 -0.000000917 -0.000000666 0.000005180 26 6 0.000000139 -0.000000239 -0.000001068 27 6 -0.000000053 0.000002303 -0.000000507 28 6 0.000000040 0.000000832 -0.000000576 29 6 -0.000000234 0.000003435 -0.000000282 30 6 -0.000000105 0.000002714 -0.000000296 31 6 -0.000000238 0.000003861 0.000000066 32 1 0.000000607 -0.000001801 -0.000002370 33 1 -0.000000242 -0.000001619 0.000001648 34 1 0.000000018 -0.000003164 0.000000819 35 1 0.000000400 0.000002198 -0.000002583 36 1 0.000000584 0.000001339 -0.000003186 37 1 0.000000889 0.000000731 -0.000004420 38 1 -0.000000509 0.000001422 0.000001918 39 1 -0.000000282 0.000002612 0.000000503 40 1 0.000000400 -0.000002895 -0.000000994 41 1 -0.000000232 0.000002783 0.000000269 42 1 -0.000000377 -0.000004201 0.000003097 43 1 0.000000592 -0.000003419 -0.000001668 44 1 -0.000001357 0.000000442 0.000006222 45 1 0.000000409 -0.000001638 -0.000001365 46 1 -0.000000065 0.000002866 -0.000000560 47 1 0.000000157 0.000000315 -0.000000711 48 1 -0.000000331 0.000004855 0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006222 RMS 0.000001818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000031 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 107 DE= -2.23D-11 DEPred=-1.17D-12 R= 1.91D+01 Trust test= 1.91D+01 RLast= 1.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 Eigenvalues --- 0.00070 0.00273 0.00337 0.00383 0.00656 Eigenvalues --- 0.00833 0.00977 0.01271 0.01456 0.01599 Eigenvalues --- 0.01777 0.01876 0.01966 0.02122 0.02126 Eigenvalues --- 0.02180 0.02184 0.02197 0.02231 0.02234 Eigenvalues --- 0.02243 0.02247 0.02256 0.02285 0.02289 Eigenvalues --- 0.02301 0.02316 0.02320 0.02333 0.02482 Eigenvalues --- 0.02538 0.02593 0.03164 0.03500 0.04032 Eigenvalues --- 0.04943 0.05222 0.05259 0.05399 0.05614 Eigenvalues --- 0.05679 0.05746 0.06020 0.06602 0.06729 Eigenvalues --- 0.07656 0.08263 0.08473 0.09343 0.12594 Eigenvalues --- 0.14752 0.15427 0.15533 0.15990 0.15998 Eigenvalues --- 0.16001 0.16003 0.16009 0.16017 0.16020 Eigenvalues --- 0.16043 0.16076 0.16109 0.16608 0.17324 Eigenvalues --- 0.18235 0.20053 0.20574 0.21856 0.22227 Eigenvalues --- 0.22568 0.22844 0.23172 0.24002 0.24096 Eigenvalues --- 0.24285 0.24425 0.24733 0.24977 0.25061 Eigenvalues --- 0.25173 0.25841 0.26846 0.27286 0.27915 Eigenvalues --- 0.28805 0.29513 0.30180 0.30584 0.32380 Eigenvalues --- 0.32728 0.33332 0.33935 0.34708 0.34962 Eigenvalues --- 0.35006 0.35058 0.35307 0.35578 0.35923 Eigenvalues --- 0.35943 0.35958 0.36005 0.36028 0.36071 Eigenvalues --- 0.36166 0.36301 0.36476 0.36550 0.36792 Eigenvalues --- 0.37454 0.41471 0.41883 0.42564 0.43062 Eigenvalues --- 0.43582 0.44718 0.45538 0.46428 0.46997 Eigenvalues --- 0.47132 0.47566 0.48049 0.48291 0.48388 Eigenvalues --- 0.48605 0.49583 0.50193 0.51364 0.52698 Eigenvalues --- 0.53532 0.53767 0.56032 0.57143 0.62242 Eigenvalues --- 0.65233 0.66624 1.29000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-9.82001545D-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= 6.98678223D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004426 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55475 R4 2.53279 -0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 -0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 0.00000 0.00000 0.00000 2.55155 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 -0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 -0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60850 R30 2.62328 -0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 -0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 -0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 -0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 -0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 -0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 -0.00000 0.00000 0.00000 0.00000 1.86440 A3 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A4 1.91285 0.00000 0.00000 -0.00000 -0.00000 1.91285 A5 2.26836 -0.00000 0.00000 -0.00000 -0.00000 2.26836 A6 1.95327 0.00000 0.00000 0.00000 0.00000 1.95327 A7 1.79047 -0.00000 0.00000 -0.00000 -0.00000 1.79047 A8 1.79172 0.00000 0.00000 0.00000 0.00000 1.79172 A9 1.87204 -0.00000 0.00000 -0.00000 -0.00000 1.87204 A10 1.89699 0.00000 0.00000 -0.00000 -0.00000 1.89699 A11 1.92939 0.00000 0.00000 -0.00000 -0.00000 1.92939 A12 1.92145 0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91219 -0.00000 0.00000 0.00000 0.00000 1.91219 A14 1.93088 -0.00000 0.00000 -0.00000 -0.00000 1.93088 A15 1.93906 -0.00000 0.00000 -0.00000 -0.00000 1.93906 A16 1.94826 0.00000 0.00000 -0.00000 -0.00000 1.94826 A17 1.85396 -0.00000 0.00000 0.00000 0.00000 1.85396 A18 1.92373 -0.00000 0.00000 -0.00000 -0.00000 1.92373 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.88394 0.00000 0.00000 0.00000 0.00000 1.88394 A21 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A22 1.90162 0.00000 0.00000 -0.00000 -0.00000 1.90162 A23 1.88101 0.00000 0.00000 0.00000 0.00000 1.88101 A24 1.89125 0.00000 0.00000 -0.00000 -0.00000 1.89125 A25 1.95427 0.00000 0.00000 0.00000 0.00000 1.95428 A26 1.90673 -0.00000 0.00000 0.00000 0.00000 1.90673 A27 2.13819 -0.00000 0.00000 -0.00000 -0.00000 2.13819 A28 2.11118 0.00000 0.00000 0.00000 0.00000 2.11118 A29 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 A30 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A31 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 A32 1.92164 -0.00000 0.00000 0.00000 0.00000 1.92164 A33 1.90154 0.00000 0.00000 0.00000 0.00000 1.90154 A34 1.89801 0.00000 0.00000 -0.00000 -0.00000 1.89801 A35 1.89487 0.00000 0.00000 -0.00000 -0.00000 1.89487 A36 1.98688 -0.00000 0.00000 -0.00000 -0.00000 1.98688 A37 2.11701 0.00000 0.00000 0.00000 0.00000 2.11701 A38 2.17928 -0.00000 0.00000 -0.00000 -0.00000 2.17928 A39 2.07532 0.00000 0.00000 -0.00000 -0.00000 2.07532 A40 2.04815 0.00000 0.00000 -0.00000 -0.00000 2.04815 A41 2.15969 -0.00000 0.00000 0.00000 0.00000 2.15969 A42 2.12927 0.00000 0.00000 -0.00000 -0.00000 2.12927 A43 2.06007 -0.00000 0.00000 0.00000 0.00000 2.06007 A44 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A45 2.00006 -0.00000 0.00000 0.00000 0.00000 2.00006 A46 2.07577 0.00000 0.00000 -0.00000 -0.00000 2.07577 A47 2.20735 0.00000 0.00000 0.00000 0.00000 2.20735 A48 2.04396 -0.00000 0.00000 -0.00000 -0.00000 2.04396 A49 2.11342 -0.00000 0.00000 -0.00000 -0.00000 2.11342 A50 2.12580 0.00000 0.00000 0.00000 0.00000 2.12580 A51 2.06677 0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12228 -0.00000 0.00000 -0.00000 -0.00000 2.12228 A53 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A54 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A55 2.14138 0.00000 0.00000 -0.00000 -0.00000 2.14138 A56 2.21589 0.00000 0.00000 0.00000 0.00000 2.21589 A57 1.92422 0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10740 -0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13902 D120 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D121 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000278 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.005148D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747135 -1.563743 2.599375 2 9 0 -3.557648 -0.956613 1.729435 3 9 0 -6.923118 -0.957294 -1.513419 4 8 0 -0.782895 0.324083 -1.209750 5 7 0 -2.191452 1.985882 0.816332 6 7 0 1.565467 -1.040961 0.233185 7 7 0 -1.983720 2.729475 -0.291372 8 7 0 -3.807520 3.454267 0.812015 9 7 0 8.668221 0.759159 -1.745530 10 6 0 -1.504156 -0.181153 -0.113038 11 6 0 -0.862870 -1.542491 0.272682 12 6 0 -1.381607 0.814064 1.060328 13 6 0 -2.968657 -0.393867 -0.487140 14 6 0 -0.774668 -2.470219 -0.935732 15 6 0 0.493710 -1.360414 0.886732 16 6 0 -3.929640 -0.773782 0.442631 17 6 0 -3.407223 -0.212319 -1.795936 18 6 0 2.658691 -0.932236 1.061409 19 6 0 -5.260510 -0.969860 0.133243 20 6 0 -4.733897 -0.398518 -2.159677 21 6 0 -3.287287 2.421193 1.450432 22 6 0 2.399409 -1.179291 2.382305 23 6 0 -5.637016 -0.774509 -1.183383 24 6 0 3.956222 -0.572928 0.480107 25 6 0 -2.977919 3.597054 -0.246111 26 6 0 5.120913 -0.526607 1.254007 27 6 0 4.038251 -0.267963 -0.882519 28 6 0 6.333182 -0.183678 0.688053 29 6 0 5.245802 0.075580 -1.460223 30 6 0 6.401970 0.119880 -0.675912 31 6 0 7.652153 0.472722 -1.265740 32 1 0 -1.515926 -1.984376 1.025826 33 1 0 -0.339415 1.116169 1.146266 34 1 0 -1.705997 0.376746 1.999353 35 1 0 -0.102078 -2.047200 -1.677517 36 1 0 -1.756505 -2.606827 -1.385800 37 1 0 -0.393714 -3.443807 -0.632885 38 1 0 -1.027697 1.259996 -1.300205 39 1 0 -2.679593 0.076284 -2.539469 40 1 0 -5.971674 -1.260273 0.890809 41 1 0 -5.066779 -0.256809 -3.176845 42 1 0 -3.654576 1.967366 2.355590 43 1 0 3.074147 -1.158178 3.220559 44 1 0 -3.100045 4.356486 -1.000049 45 1 0 5.085429 -0.764539 2.307503 46 1 0 3.138992 -0.303795 -1.478790 47 1 0 7.227515 -0.151547 1.293034 48 1 0 5.300186 0.310204 -2.513390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433572 0.000000 3 F 8.724428 4.673595 0.000000 4 O 4.518220 4.240075 6.279847 0.000000 5 N 4.941090 3.370241 6.039759 2.974998 0.000000 6 N 2.557699 5.337808 8.666817 3.075746 4.859658 7 N 5.851983 4.488670 6.283576 2.841004 1.350220 8 N 7.008564 4.512200 5.880175 4.799368 2.183541 9 N 9.328326 12.825409 15.687254 9.476284 11.224993 10 C 3.786430 2.865811 5.650541 1.406505 2.456042 11 C 2.829499 3.118848 6.345016 2.384974 3.809213 12 C 3.543187 2.884121 6.361622 2.398289 1.445178 13 C 4.970140 2.361524 4.124132 2.411466 2.822462 14 C 3.954057 4.139939 6.358153 2.807717 4.993379 15 C 1.743190 4.157728 7.805932 2.976993 4.291007 16 C 5.210356 1.351913 3.580603 3.719902 3.282788 17 C 6.197079 3.606222 3.605042 2.741977 3.624104 18 C 2.533413 6.252177 9.921766 4.310571 5.665630 19 C 6.521219 2.334040 2.340068 4.850459 4.315338 20 C 7.351737 4.101246 2.350015 4.127339 4.583233 21 C 5.785875 3.400075 5.780818 4.212649 1.338818 22 C 1.710243 5.996862 10.106209 5.028922 5.791942 23 C 7.462542 3.583495 1.340296 4.976955 4.846703 24 C 3.971303 7.626682 11.067155 5.110722 6.667417 25 C 6.971846 4.997474 6.157333 4.056977 2.084033 26 C 4.692078 8.702204 12.365388 6.453582 7.744342 27 C 4.963272 8.061900 11.001129 4.868373 6.839233 28 C 6.063138 9.975491 13.460106 7.382278 8.797319 29 C 6.277397 9.420195 12.212792 6.039014 8.009039 30 C 6.748277 10.302355 13.394764 7.207563 8.919397 31 C 8.171020 11.690753 14.647348 8.436543 10.174538 32 H 2.788267 2.391651 6.061385 3.296075 4.032762 33 H 3.236362 3.872148 7.397183 2.524853 2.072510 34 H 3.184868 2.297676 6.429431 3.339645 2.055364 35 H 4.387105 4.973697 6.909517 2.511036 5.181748 36 H 4.820566 3.958790 5.425047 3.093404 5.111902 37 H 3.909435 4.666601 7.042102 3.831609 5.900306 38 H 5.131301 4.526888 6.302208 0.971618 2.522095 39 H 6.390608 4.478995 4.486487 2.329597 3.891818 40 H 6.939285 2.573523 2.603335 5.817727 4.983286 41 H 8.299059 5.180616 2.589143 4.749585 5.407646 42 H 5.648294 2.991841 5.848609 4.864008 2.123768 43 H 2.442404 6.800352 11.063283 6.058177 6.587257 44 H 7.925008 5.990701 6.566254 4.655473 3.121626 45 H 4.420940 8.664516 12.603246 6.927727 7.920947 46 H 4.892839 7.454118 10.083369 3.980932 6.238897 47 H 6.759892 10.823969 14.448731 8.405761 9.670200 48 H 7.098050 9.902909 12.329463 6.221218 8.367770 6 7 8 9 10 6 N 0.000000 7 N 5.204621 0.000000 8 N 7.029304 2.251452 0.000000 9 N 7.589786 10.929801 13.017249 0.000000 10 C 3.206513 2.955256 4.401986 10.345360 0.000000 11 C 2.479902 4.452433 5.824898 10.010617 1.553471 12 C 3.579180 2.420420 3.594076 10.434313 1.543458 13 C 4.636365 3.280807 4.147243 11.761375 1.526421 14 C 2.980835 5.377157 6.881304 10.012632 2.539449 15 C 1.295314 4.924711 6.456571 8.845565 2.526196 16 C 5.505584 4.074086 4.245910 12.878045 2.557919 17 C 5.434301 3.597809 4.517244 12.114564 2.540626 18 C 1.375832 6.065486 7.817640 6.845011 4.390074 19 C 6.827079 4.960114 4.705827 14.160821 3.846155 20 C 6.769085 4.564907 4.953087 13.458399 3.829779 21 C 6.084195 2.197318 1.321158 12.486421 3.520824 22 C 2.309396 6.452815 7.903268 7.752071 4.739287 23 C 7.345300 5.140055 5.021077 14.398192 4.310248 24 C 2.448619 6.839879 8.752380 5.378740 5.506454 25 C 6.510243 1.320293 1.352131 12.080334 4.057651 26 C 3.734679 7.966560 9.785685 4.820146 6.773455 27 C 2.820812 6.752646 8.847744 4.820413 5.596241 28 C 4.865484 8.866600 10.774222 3.501953 7.878173 29 C 4.202280 7.789439 9.926794 3.501661 6.887870 30 C 5.056260 8.790770 10.842774 2.586243 7.931852 31 C 6.448701 9.944464 12.022095 1.159586 9.251717 32 H 3.318629 4.916730 5.905587 10.905239 2.132783 33 H 3.019189 2.715382 4.195972 9.467177 2.150700 34 H 3.978910 3.295434 3.911177 11.036068 2.194126 35 H 2.728370 5.317762 7.084787 9.208605 2.809902 36 H 4.013546 5.452112 6.765642 10.960574 2.750909 37 H 3.219028 6.383898 7.831042 10.050948 3.485432 38 H 3.790803 2.022645 4.123556 9.719052 1.926989 39 H 5.191954 3.546492 4.890341 11.396032 2.708411 40 H 7.568954 5.763629 5.188126 15.011825 4.704352 41 H 7.498659 5.171953 5.591852 13.846699 4.699459 42 H 6.387760 3.221643 2.148695 13.043400 3.915937 43 H 3.348770 7.282137 8.627461 7.722168 5.747026 44 H 7.240187 2.096561 2.144317 12.328365 4.891198 45 H 4.095038 8.302719 9.955870 5.620065 7.044288 46 H 2.439314 6.070656 8.223433 5.636789 4.841399 47 H 5.828646 9.780464 11.619177 3.483948 8.844206 48 H 4.828814 7.990339 10.192829 3.483508 7.232025 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524377 0.000000 14 C 1.526015 3.890906 3.053860 0.000000 15 C 1.500173 2.876683 3.848340 2.482303 0.000000 16 C 3.166208 3.065172 1.390071 3.838181 4.484126 17 C 3.538682 3.648948 1.392209 3.573291 4.871561 18 C 3.660040 4.401542 5.861304 4.259333 2.213818 19 C 4.436958 4.368954 2.443202 4.849388 5.816470 20 C 4.712738 4.803815 2.431764 4.633086 6.126478 21 C 4.793296 2.523224 3.432240 5.994410 5.377197 22 C 3.901908 4.474055 6.137323 4.769762 2.429245 23 C 5.049989 5.066193 2.783843 5.155501 6.497266 24 C 4.920033 5.545522 6.994396 5.290145 3.574139 25 C 5.581891 3.464105 3.998203 6.491663 6.157274 26 C 6.148225 6.642114 8.275890 6.582587 4.716050 27 C 5.194218 5.858353 7.019184 5.293104 4.109437 28 C 7.334989 7.787942 9.378137 7.641104 5.960169 29 C 6.552632 7.128891 8.285204 6.557609 5.491144 30 C 7.512736 8.005029 9.386598 7.634150 6.288137 31 C 8.884449 9.334662 10.684512 8.932027 7.696546 32 H 1.090399 2.801874 2.632339 2.152491 2.108865 33 H 2.847038 1.088493 3.444000 4.169693 2.625817 34 H 2.715830 1.085470 2.893234 4.193723 3.015686 35 H 2.153325 4.161709 3.516786 1.086999 2.720664 36 H 2.163783 4.222155 2.678450 1.088682 3.432407 37 H 2.157582 4.687469 3.994209 1.088447 2.727139 38 H 3.217930 2.428214 2.676502 3.756509 3.736833 39 H 3.718751 3.897130 2.125242 3.561655 4.885981 40 H 5.153795 5.039873 3.415774 5.639955 6.466160 41 H 5.587939 5.716720 3.414003 5.323907 6.974929 42 H 4.944818 2.859055 3.758592 6.230476 5.517240 43 H 4.933334 5.330111 7.130686 5.814601 3.485155 44 H 6.436049 4.443752 4.779769 7.212171 7.011274 45 H 6.334664 6.772738 8.533213 6.911487 4.843298 46 H 4.540586 5.304012 6.188284 4.506111 3.702655 47 H 8.272253 8.666229 10.353243 8.624301 6.853508 48 H 7.012698 7.594188 8.542551 6.864663 6.119968 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619222 6.743739 0.000000 19 C 1.380356 2.780337 7.973497 0.000000 20 C 2.749484 1.388179 8.081498 2.420999 0.000000 21 C 3.411180 4.181946 6.837505 4.138579 4.803784 22 C 6.632016 7.218705 1.368586 7.986019 8.492542 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888508 7.715616 1.466493 9.231794 9.083889 25 C 4.525963 4.134922 7.348159 5.119652 4.765478 26 C 9.090211 9.062562 2.502832 10.451150 10.430097 27 C 8.093155 7.501501 2.474531 9.380373 8.865594 28 C 10.282702 10.052189 3.768503 11.633554 11.429609 29 C 9.409092 8.664320 3.750662 10.677766 10.015408 30 C 10.430337 9.878515 4.258799 11.741197 11.246236 31 C 11.773284 11.093249 5.685437 13.068093 12.448791 32 H 2.762547 3.831387 4.305309 3.980937 4.797678 33 H 4.117855 4.453412 3.632052 5.440120 5.703947 34 H 2.948167 4.200641 4.652276 4.234416 5.202571 35 H 4.557066 3.782168 4.045578 5.572158 4.940079 36 H 3.380197 2.937133 5.318557 4.155142 3.786869 37 H 4.559445 4.569074 4.300674 5.512991 5.517433 38 H 3.949050 2.841761 4.896178 4.994370 4.150335 39 H 3.343374 1.079620 6.517723 3.859915 2.142392 40 H 2.146495 3.859172 8.638281 1.078888 3.402966 41 H 3.828962 2.159402 8.837527 3.391557 1.079593 42 H 3.353947 4.695463 7.066819 4.018102 5.210564 43 H 7.544381 8.250335 2.210335 8.890079 9.512601 44 H 5.393441 4.647771 8.085990 5.858491 5.159871 45 H 9.205938 9.448190 2.733117 10.573931 10.793926 46 H 7.340184 6.554531 2.660496 8.578691 7.902845 47 H 11.206804 11.074433 4.640827 12.568433 12.452212 48 H 9.752065 8.752528 4.615230 10.962278 10.065298 21 22 23 24 25 21 C 0.000000 22 C 6.794879 0.000000 23 C 4.761378 8.801256 0.000000 24 C 7.897766 2.531738 9.738483 0.000000 25 C 2.087250 7.657525 5.201907 8.123943 0.000000 26 C 8.912123 3.017555 11.033375 1.399132 9.211189 27 C 8.144798 3.765023 9.693188 1.398743 8.035547 28 C 9.995999 4.397306 12.130004 2.417580 10.092730 29 C 9.315977 4.943852 10.919479 2.418359 9.027981 30 C 10.183274 5.202022 12.082824 2.792498 10.012880 31 C 11.438770 6.605202 13.347823 4.219155 11.126523 32 H 4.767290 4.221143 4.829882 5.677534 5.908266 33 H 3.238141 3.781281 6.088227 4.663616 3.880104 34 H 2.642264 4.407070 5.187303 5.938915 4.126776 35 H 6.316341 4.846943 5.700829 4.826864 6.494381 36 H 5.972311 5.788618 4.296129 6.344573 6.424864 37 H 6.863760 4.692647 5.909349 5.329413 7.510088 38 H 3.744346 5.590711 5.039710 5.600765 3.221229 39 H 4.667676 7.183077 3.362910 7.319382 4.212399 40 H 4.590458 8.503302 2.156441 9.960132 5.817970 41 H 5.634712 9.354094 2.137071 9.741035 5.273025 42 H 1.077113 6.822968 4.896149 8.239828 3.143660 43 H 7.510865 1.076284 9.768637 2.937797 8.441418 44 H 3.128142 8.504654 5.726862 8.733893 1.077067 45 H 8.999213 2.718882 11.276401 2.156664 9.516408 46 H 7.569872 4.027596 8.793586 2.139527 7.358853 47 H 10.826117 5.055034 13.115520 3.397023 10.980521 48 H 9.690864 5.882256 11.071039 3.398115 9.190808 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426658 32 H 6.798881 6.118557 8.060093 7.492985 8.367609 33 H 5.703113 5.019537 6.813451 6.250701 7.054020 34 H 6.926636 6.458887 8.164679 7.770900 8.541789 35 H 6.179455 4.576028 7.105012 5.757884 6.928353 36 H 7.654723 6.269193 8.695720 7.498877 8.631314 37 H 6.517785 5.458078 7.591077 6.698859 7.673528 38 H 6.893573 5.307820 7.760149 6.386333 7.542516 39 H 8.694931 6.927729 9.576774 7.998542 9.270897 40 H 11.122754 10.214106 12.353527 11.538788 12.548565 41 H 11.112799 9.389656 12.037520 10.459761 11.744307 42 H 9.189265 8.640696 10.351955 9.866915 10.664770 43 H 2.907828 4.307810 4.240819 5.305465 5.281129 44 H 9.823926 8.506152 10.604176 9.391011 10.408755 45 H 1.080614 3.394026 2.125301 3.863584 3.378794 46 H 3.383169 1.079579 3.861669 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764337 0.000000 33 H 8.372392 3.318442 0.000000 34 H 9.911862 2.561012 1.772583 0.000000 35 H 8.163801 3.051389 4.246997 4.686944 0.000000 36 H 9.900549 2.502252 4.720191 4.512597 1.770709 37 H 8.970824 2.478027 4.895069 4.821555 1.768281 38 H 8.715548 4.021782 2.545514 3.482428 3.454950 39 H 10.417510 4.279225 4.488033 4.651782 3.449019 40 H 13.901893 4.516220 6.118420 4.701563 6.455053 41 H 12.882382 5.766757 6.551513 6.203972 5.486506 42 H 11.966207 4.685975 3.630054 2.540460 6.708422 43 H 6.613989 5.154438 4.596493 5.166925 5.905075 44 H 11.435207 6.842524 4.767327 5.174757 7.103095 45 H 4.570225 6.834368 5.857855 6.893544 6.666021 46 H 4.584429 5.546685 4.583289 6.002877 3.685578 47 H 2.667837 8.937473 7.673791 8.976949 8.132687 48 H 2.667356 8.015642 6.771098 8.334020 5.953192 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935837 4.793017 0.000000 39 H 3.063026 4.609918 2.380275 0.000000 40 H 4.976325 6.180865 5.966171 4.938723 0.000000 41 H 4.437155 6.202114 4.704961 2.493162 4.286208 42 H 6.206764 6.988919 4.556940 5.337451 4.234640 43 H 6.830252 5.665615 6.565820 8.234522 9.341576 44 H 7.102228 8.264599 3.738044 4.568011 6.585558 45 H 7.990406 6.770921 7.381369 9.192154 11.158508 46 H 5.410961 4.801588 4.454058 5.926672 9.462245 47 H 9.691087 8.522398 8.767318 10.625007 13.251778 48 H 7.718641 7.074560 6.512759 7.983250 11.878964 41 42 43 44 45 41 H 0.000000 42 H 6.127732 0.000000 43 H 10.392975 7.469465 0.000000 44 H 5.467081 4.156406 9.292239 0.000000 45 H 11.550030 9.157145 2.243630 10.206213 0.000000 46 H 8.379754 8.124851 4.776825 7.802115 4.282163 47 H 13.082070 11.137267 4.688190 11.499525 2.448150 48 H 10.403636 10.326709 6.323730 9.445977 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473490 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901096 0.0620183 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3316129812 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2917974837 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2378. Iteration 1 A*A^-1 deviation from orthogonality is 3.62D-15 for 3306 2786. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2378. Iteration 1 A^-1*A deviation from orthogonality is 3.50D-15 for 808 239. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000622 -0.000003304 -0.000002113 2 9 0.000000325 -0.000003273 -0.000000932 3 9 0.000000143 0.000000055 -0.000000505 4 8 -0.000000115 0.000001290 0.000000599 5 7 -0.000000548 -0.000001819 0.000003116 6 7 0.000000365 0.000000211 -0.000001427 7 7 -0.000000820 -0.000000622 0.000003945 8 7 -0.000000886 -0.000002235 0.000004998 9 7 -0.000000456 0.000004820 0.000000352 10 6 0.000000021 -0.000000300 0.000000045 11 6 0.000000258 -0.000000442 -0.000001815 12 6 -0.000000172 -0.000001504 0.000001418 13 6 -0.000000164 -0.000000274 -0.000000053 14 6 0.000000607 0.000000844 -0.000003170 15 6 0.000000514 -0.000001049 -0.000001643 16 6 0.000000002 -0.000001787 -0.000000643 17 6 0.000000010 0.000001407 0.000000294 18 6 -0.000000003 -0.000000749 -0.000001288 19 6 0.000000642 -0.000001605 -0.000000591 20 6 -0.000000248 0.000001489 -0.000000018 21 6 -0.000000290 -0.000002921 0.000003524 22 6 0.000000602 -0.000002524 -0.000001502 23 6 0.000000017 -0.000000043 -0.000000374 24 6 0.000000236 0.000000496 -0.000001000 25 6 -0.000001349 -0.000000108 0.000005418 26 6 0.000000459 -0.000000195 -0.000000928 27 6 0.000000021 0.000002363 -0.000000958 28 6 0.000000100 0.000000899 -0.000000613 29 6 -0.000000178 0.000003373 -0.000000121 30 6 -0.000000180 0.000002768 -0.000000425 31 6 -0.000000288 0.000003731 0.000000189 32 1 0.000000652 -0.000001768 -0.000002390 33 1 -0.000000242 -0.000001640 0.000001719 34 1 0.000000051 -0.000003174 0.000000648 35 1 0.000000425 0.000002222 -0.000002611 36 1 0.000000636 0.000001354 -0.000003151 37 1 0.000000884 0.000000741 -0.000004422 38 1 -0.000000572 0.000001443 0.000001889 39 1 -0.000000239 0.000002641 0.000000456 40 1 0.000000399 -0.000002875 -0.000001054 41 1 -0.000000265 0.000002797 0.000000167 42 1 -0.000000369 -0.000004139 0.000003004 43 1 0.000000602 -0.000003396 -0.000001720 44 1 -0.000001311 0.000000436 0.000006159 45 1 0.000000389 -0.000001625 -0.000001312 46 1 -0.000000041 0.000002824 -0.000000512 47 1 0.000000110 0.000000344 -0.000000704 48 1 -0.000000352 0.000004822 0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006159 RMS 0.000001819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000319 RMS 0.000000076 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 108 DE= 1.77D-11 DEPred=-1.01D-11 R=-1.76D+00 Trust test=-1.76D+00 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00087 0.00247 0.00332 0.00371 0.00657 Eigenvalues --- 0.00838 0.00971 0.01275 0.01462 0.01600 Eigenvalues --- 0.01770 0.01877 0.01968 0.02122 0.02127 Eigenvalues --- 0.02180 0.02184 0.02198 0.02230 0.02235 Eigenvalues --- 0.02244 0.02247 0.02256 0.02285 0.02290 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02476 Eigenvalues --- 0.02538 0.02599 0.03168 0.03502 0.04028 Eigenvalues --- 0.04942 0.05210 0.05259 0.05373 0.05612 Eigenvalues --- 0.05676 0.05747 0.06015 0.06643 0.06728 Eigenvalues --- 0.07604 0.08219 0.08355 0.09342 0.12588 Eigenvalues --- 0.14678 0.15417 0.15565 0.15990 0.15997 Eigenvalues --- 0.16001 0.16004 0.16011 0.16016 0.16019 Eigenvalues --- 0.16042 0.16072 0.16109 0.16536 0.17328 Eigenvalues --- 0.18234 0.20092 0.20481 0.21886 0.22193 Eigenvalues --- 0.22503 0.22867 0.23115 0.23898 0.24054 Eigenvalues --- 0.24319 0.24419 0.24736 0.24979 0.25058 Eigenvalues --- 0.25152 0.25796 0.26847 0.27228 0.27866 Eigenvalues --- 0.28794 0.29512 0.30180 0.30595 0.32448 Eigenvalues --- 0.32658 0.33300 0.33944 0.34722 0.34963 Eigenvalues --- 0.35006 0.35057 0.35307 0.35578 0.35929 Eigenvalues --- 0.35942 0.35962 0.35999 0.36032 0.36076 Eigenvalues --- 0.36155 0.36348 0.36478 0.36551 0.36883 Eigenvalues --- 0.37583 0.41483 0.41865 0.42601 0.43066 Eigenvalues --- 0.43598 0.44579 0.45657 0.46443 0.46935 Eigenvalues --- 0.47029 0.47531 0.47996 0.48233 0.48367 Eigenvalues --- 0.48637 0.49497 0.50173 0.51132 0.52775 Eigenvalues --- 0.53532 0.53769 0.56086 0.57148 0.62175 Eigenvalues --- 0.65206 0.66494 1.29036 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-6.87991546D-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: 0.27468 0.72532 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003237 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 -0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 -0.00000 0.00000 -0.00000 3.23189 R3 2.55475 -0.00000 -0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55155 -0.00000 -0.00000 0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 -0.00000 0.00000 -0.00000 2.73099 R9 2.53000 -0.00000 -0.00000 0.00000 -0.00000 2.53000 R10 2.44779 0.00000 0.00000 -0.00000 0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 -0.00000 0.00000 2.49499 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.307815D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747131 -1.563762 2.599360 2 9 0 -3.557644 -0.956615 1.729433 3 9 0 -6.923126 -0.957283 -1.513408 4 8 0 -0.782900 0.324085 -1.209759 5 7 0 -2.191447 1.985877 0.816338 6 7 0 1.565467 -1.040961 0.233175 7 7 0 -1.983727 2.729471 -0.291369 8 7 0 -3.807506 3.454273 0.812047 9 7 0 8.668228 0.759160 -1.745515 10 6 0 -1.504157 -0.181154 -0.113046 11 6 0 -0.862871 -1.542494 0.272666 12 6 0 -1.381602 0.814058 1.060323 13 6 0 -2.968660 -0.393865 -0.487142 14 6 0 -0.774668 -2.470216 -0.935753 15 6 0 0.493709 -1.360420 0.886719 16 6 0 -3.929640 -0.773781 0.442631 17 6 0 -3.407230 -0.212315 -1.795937 18 6 0 2.658688 -0.932240 1.061402 19 6 0 -5.260512 -0.969855 0.133248 20 6 0 -4.733906 -0.398510 -2.159674 21 6 0 -3.287270 2.421195 1.450455 22 6 0 2.399405 -1.179304 2.382296 23 6 0 -5.637022 -0.774502 -1.183377 24 6 0 3.956221 -0.572928 0.480105 25 6 0 -2.977920 3.597056 -0.246091 26 6 0 5.120899 -0.526548 1.254022 27 6 0 4.038266 -0.268020 -0.882533 28 6 0 6.333170 -0.183620 0.688073 29 6 0 5.245820 0.075523 -1.460232 30 6 0 6.401974 0.119881 -0.675905 31 6 0 7.652159 0.472722 -1.265728 32 1 0 -1.515927 -1.984382 1.025808 33 1 0 -0.339409 1.116161 1.146259 34 1 0 -1.705988 0.376735 1.999348 35 1 0 -0.102077 -2.047194 -1.677534 36 1 0 -1.756505 -2.606820 -1.385823 37 1 0 -0.393717 -3.443806 -0.632909 38 1 0 -1.027706 1.259997 -1.300212 39 1 0 -2.679603 0.076289 -2.539472 40 1 0 -5.971673 -1.260268 0.890815 41 1 0 -5.066792 -0.256799 -3.176840 42 1 0 -3.654548 1.967368 2.355618 43 1 0 3.074142 -1.158200 3.220551 44 1 0 -3.100052 4.356490 -1.000025 45 1 0 5.085403 -0.764429 2.307529 46 1 0 3.139018 -0.303896 -1.478817 47 1 0 7.227492 -0.151441 1.293067 48 1 0 5.300216 0.310101 -2.513409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433564 0.000000 3 F 8.724421 4.673594 0.000000 4 O 4.518224 4.240076 6.279847 0.000000 5 N 4.941088 3.370237 6.039760 2.975000 0.000000 6 N 2.557699 5.337805 8.666820 3.075750 4.859653 7 N 5.851986 4.488661 6.283566 2.841004 1.350219 8 N 7.008557 4.512201 5.880192 4.799376 2.183541 9 N 9.328327 12.825408 15.687268 9.476294 11.224993 10 C 3.786430 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118850 6.345016 2.384973 3.809212 12 C 3.543186 2.884121 6.361622 2.398289 1.445178 13 C 4.970137 2.361524 4.124132 2.411467 2.822463 14 C 3.954055 4.139946 6.358159 2.807715 4.993380 15 C 1.743190 4.157726 7.805932 2.976996 4.291005 16 C 5.210349 1.351913 3.580603 3.719902 3.282786 17 C 6.197077 3.606222 3.605042 2.741977 3.624108 18 C 2.533413 6.252172 9.921766 4.310575 5.665622 19 C 6.521212 2.334039 2.340068 4.850459 4.315336 20 C 7.351733 4.101246 2.350015 4.127340 4.583236 21 C 5.785866 3.400078 5.780835 4.212656 1.338818 22 C 1.710243 5.996854 10.106205 5.028927 5.791936 23 C 7.462536 3.583495 1.340296 4.976956 4.846704 24 C 3.971303 7.626677 11.067160 5.110728 6.667410 25 C 6.971846 4.997469 6.157334 4.056982 2.084033 26 C 4.692077 8.702188 12.365385 6.453576 7.744304 27 C 4.963274 8.061909 11.001146 4.868400 6.839265 28 C 6.063137 9.975478 13.460106 7.382275 8.797287 29 C 6.277399 9.420204 12.212812 6.039039 8.009067 30 C 6.748278 10.302353 13.394774 7.207573 8.919395 31 C 8.171020 11.690752 14.647361 8.436554 10.174537 32 H 2.788265 2.391653 6.061382 3.296075 4.032762 33 H 3.236365 3.872148 7.397184 2.524854 2.072510 34 H 3.184861 2.297674 6.429431 3.339645 2.055364 35 H 4.387104 4.973704 6.909527 2.511036 5.181750 36 H 4.820565 3.958800 5.425055 3.093398 5.111903 37 H 3.909433 4.666606 7.042106 3.831609 5.900306 38 H 5.131308 4.526886 6.302203 0.971618 2.522098 39 H 6.390607 4.478995 4.486488 2.329597 3.891822 40 H 6.939277 2.573523 2.603335 5.817727 4.983284 41 H 8.299056 5.180616 2.589144 4.749585 5.407649 42 H 5.648280 2.991851 5.848636 4.864016 2.123768 43 H 2.442404 6.800343 11.063277 6.058184 6.587253 44 H 7.925010 5.990694 6.566251 4.655478 3.121625 45 H 4.420938 8.664490 12.603235 6.927710 7.920883 46 H 4.892843 7.454139 10.083395 3.980979 6.238962 47 H 6.759891 10.823949 14.448726 8.405751 9.670151 48 H 7.098052 9.902926 12.329491 6.221254 8.367822 6 7 8 9 10 6 N 0.000000 7 N 5.204621 0.000000 8 N 7.029300 2.251452 0.000000 9 N 7.589787 10.929813 13.017246 0.000000 10 C 3.206513 2.955253 4.401993 10.345364 0.000000 11 C 2.479903 4.452431 5.824903 10.010620 1.553470 12 C 3.579173 2.420420 3.594076 10.434310 1.543458 13 C 4.636366 3.280800 4.147255 11.761383 1.526422 14 C 2.980838 5.377155 6.881313 10.012636 2.539450 15 C 1.295314 4.924712 6.456570 8.845566 2.526196 16 C 5.505584 4.074077 4.245918 12.878050 2.557920 17 C 5.434304 3.597803 4.517263 12.114578 2.540626 18 C 1.375832 6.065487 7.817630 6.845012 4.390073 19 C 6.827080 4.960104 4.705837 14.160827 3.846156 20 C 6.769089 4.564900 4.953108 13.458415 3.829779 21 C 6.084188 2.197318 1.321159 12.486413 3.520830 22 C 2.309396 6.452817 7.903256 7.752071 4.739286 23 C 7.345302 5.140045 5.021094 14.398205 4.310249 24 C 2.448619 6.839883 8.752371 5.378741 5.506455 25 C 6.510243 1.320293 1.352130 12.080343 4.057653 26 C 3.734682 7.966530 9.785637 4.820146 6.773444 27 C 2.820812 6.752691 8.847780 4.820413 5.596259 28 C 4.865487 8.866576 10.774179 3.501954 7.878165 29 C 4.202281 7.789482 9.926828 3.501660 6.887886 30 C 5.056261 8.790780 10.842769 2.586243 7.931855 31 C 6.448703 9.944475 12.022093 1.159586 9.251721 32 H 3.318629 4.916727 5.905590 10.905240 2.132783 33 H 3.019180 2.715387 4.195970 9.467171 2.150701 34 H 3.978900 3.295434 3.911176 11.036060 2.194125 35 H 2.728372 5.317762 7.084798 9.208609 2.809904 36 H 4.013548 5.452106 6.765655 10.960578 2.750909 37 H 3.219032 6.383896 7.831050 10.050953 3.485432 38 H 3.790809 2.022646 4.123563 9.719068 1.926988 39 H 5.191959 3.546489 4.890360 11.396049 2.708411 40 H 7.568954 5.763618 5.188132 15.011830 4.704352 41 H 7.498664 5.171947 5.591876 13.846719 4.699460 42 H 6.387751 3.221642 2.148695 13.043384 3.915945 43 H 3.348770 7.282143 8.627449 7.722168 5.747027 44 H 7.240189 2.096561 2.144317 12.328380 4.891199 45 H 4.095042 8.302663 9.955789 5.620065 7.044267 46 H 2.439312 6.070738 8.223508 5.636788 4.841432 47 H 5.828649 9.780422 11.619111 3.483949 8.844192 48 H 4.828814 7.990409 10.192893 3.483507 7.232051 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053863 0.000000 15 C 1.500173 2.876679 3.848340 2.482303 0.000000 16 C 3.166210 3.065172 1.390071 3.838187 4.484125 17 C 3.538681 3.648950 1.392209 3.573292 4.871562 18 C 3.660040 4.401534 5.861304 4.259335 2.213818 19 C 4.436958 4.368954 2.443201 4.849395 5.816469 20 C 4.712737 4.803816 2.431764 4.633089 6.126478 21 C 4.793300 2.523224 3.432253 5.994418 5.377193 22 C 3.901908 4.474049 6.137321 4.769763 2.429245 23 C 5.049990 5.066194 2.783843 5.155507 6.497266 24 C 4.920034 5.545515 6.994398 5.290149 3.574139 25 C 5.581892 3.464106 3.998206 6.491667 6.157275 26 C 6.148228 6.642082 8.275882 6.582604 4.716052 27 C 5.194219 5.858375 7.019201 5.293094 4.109438 28 C 7.334992 7.787916 9.378133 7.641119 5.960170 29 C 6.552634 7.128909 8.285222 6.557602 5.491145 30 C 7.512738 8.005025 9.386604 7.634154 6.288138 31 C 8.884452 9.334659 10.684520 8.932031 7.696548 32 H 1.090399 2.801875 2.632337 2.152491 2.108865 33 H 2.847038 1.088493 3.444001 4.169691 2.625814 34 H 2.715828 1.085470 2.893234 4.193722 3.015679 35 H 2.153325 4.161708 3.516792 1.086999 2.720664 36 H 2.163783 4.222155 2.678454 1.088682 3.432408 37 H 2.157582 4.687469 3.994210 1.088447 2.727140 38 H 3.217930 2.428216 2.676498 3.756507 3.736838 39 H 3.718749 3.897132 2.125242 3.561654 4.885982 40 H 5.153797 5.039873 3.415774 5.639963 6.466159 41 H 5.587939 5.716722 3.414003 5.323909 6.974930 42 H 4.944824 2.859055 3.758610 6.230487 5.517234 43 H 4.933333 5.330107 7.130684 5.814601 3.485154 44 H 6.436050 4.443752 4.779769 7.212174 7.011276 45 H 6.334667 6.772687 8.533196 6.911513 4.843301 46 H 4.540587 5.304060 6.188315 4.506085 3.702656 47 H 8.272255 8.666190 10.353233 8.624321 6.853509 48 H 7.012700 7.594223 8.542577 6.864647 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619219 6.743742 0.000000 19 C 1.380356 2.780337 7.973495 0.000000 20 C 2.749484 1.388180 8.081501 2.420999 0.000000 21 C 3.411190 4.181964 6.837492 4.138592 4.803803 22 C 6.632010 7.218705 1.368586 7.986013 8.492541 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888508 7.715622 1.466493 9.231794 9.083896 25 C 4.525961 4.134929 7.348157 5.119649 4.765485 26 C 9.090200 9.062559 2.502832 10.451141 10.430096 27 C 8.093169 7.501522 2.474532 9.380387 8.865615 28 C 10.282694 10.052190 3.768504 11.633548 11.429611 29 C 9.409106 8.664342 3.750663 10.677780 10.015431 30 C 10.430340 9.878528 4.258800 11.741202 11.246249 31 C 11.773289 11.093263 5.685438 13.068099 12.448807 32 H 2.762546 3.831383 4.305309 3.980935 4.797674 33 H 4.117855 4.453413 3.632043 5.440120 5.703948 34 H 2.948166 4.200642 4.652264 4.234415 5.202572 35 H 4.557074 3.782174 4.045580 5.572167 4.940087 36 H 3.380206 2.937132 5.318559 4.155152 3.786871 37 H 4.559449 4.569073 4.300679 5.512995 5.517434 38 H 3.949047 2.841756 4.896185 4.994366 4.150330 39 H 3.343374 1.079620 6.517728 3.859914 2.142392 40 H 2.146494 3.859172 8.638278 1.078888 3.402966 41 H 3.828962 2.159402 8.837531 3.391557 1.079593 42 H 3.353966 4.695486 7.066801 4.018125 5.210590 43 H 7.544374 8.250336 2.210335 8.890072 9.512601 44 H 5.393436 4.647775 8.085991 5.858485 5.159874 45 H 9.205918 9.448179 2.733118 10.573913 10.793916 46 H 7.340210 6.554565 2.660497 8.578715 7.902876 47 H 11.206790 11.074429 4.640827 12.568421 12.452209 48 H 9.752087 8.752560 4.615230 10.962301 10.065330 21 22 23 24 25 21 C 0.000000 22 C 6.794865 0.000000 23 C 4.761395 8.801253 0.000000 24 C 7.897753 2.531738 9.738487 0.000000 25 C 2.087250 7.657523 5.201908 8.123942 0.000000 26 C 8.912074 3.017553 11.033370 1.399133 9.211152 27 C 8.144826 3.765025 9.693206 1.398743 8.035592 28 C 9.995956 4.397304 12.130003 2.417581 10.092698 29 C 9.316002 4.943854 10.919498 2.418359 9.028025 30 C 10.183265 5.202022 12.082834 2.792498 10.012886 31 C 11.438762 6.605202 13.347834 4.219155 11.126531 32 H 4.767294 4.221141 4.829879 5.677535 5.908266 33 H 3.238137 3.781276 6.088227 4.663606 3.880106 34 H 2.642262 4.407058 5.187303 5.938904 4.126775 35 H 6.316349 4.846943 5.700839 4.826867 6.494387 36 H 5.972323 5.788619 4.296136 6.344577 6.424868 37 H 6.863766 4.692649 5.909353 5.329419 7.510092 38 H 3.744353 5.590720 5.039705 5.600775 3.221235 39 H 4.667693 7.183079 3.362910 7.319391 4.212410 40 H 4.590467 8.503294 2.156440 9.960131 5.817965 41 H 5.634732 9.354095 2.137071 9.741044 5.273033 42 H 1.077113 6.822947 4.896176 8.239809 3.143660 43 H 7.510850 1.076284 9.768633 2.937797 8.441417 44 H 3.128142 8.504655 5.726859 8.733896 1.077067 45 H 8.999134 2.718878 11.276388 2.156665 9.516339 46 H 7.569935 4.027600 8.793613 2.139527 7.358938 47 H 10.826054 5.055032 13.115514 3.397024 10.980468 48 H 9.690915 5.882258 11.071067 3.398115 9.190883 26 27 28 29 30 26 C 0.000000 27 C 2.409107 0.000000 28 C 1.381122 2.782177 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798884 6.118556 8.060095 7.492985 8.367610 33 H 5.703076 5.019561 6.813419 6.250721 7.054013 34 H 6.926602 6.458901 8.164650 7.770911 8.541780 35 H 6.179471 4.576017 7.105027 5.757877 6.928358 36 H 7.654737 6.269184 8.695734 7.498871 8.631319 37 H 6.517813 5.458059 7.591101 6.698844 7.673534 38 H 6.893562 5.307859 7.760142 6.386370 7.542531 39 H 8.694932 6.927753 9.576778 7.998568 9.270912 40 H 11.122743 10.214118 12.353519 11.538800 12.548568 41 H 11.112801 9.389678 12.037526 10.459787 11.744324 42 H 9.189211 8.640716 10.351906 9.866931 10.664754 43 H 2.907823 4.307813 4.240815 5.305467 5.281129 44 H 9.823891 8.506203 10.604148 9.391063 10.408766 45 H 1.080614 3.394026 2.125300 3.863584 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764338 0.000000 33 H 8.372386 3.318444 0.000000 34 H 9.911854 2.561012 1.772582 0.000000 35 H 8.163806 3.051389 4.246993 4.686942 0.000000 36 H 9.900554 2.502253 4.720190 4.512598 1.770709 37 H 8.970829 2.478026 4.895068 4.821553 1.768282 38 H 8.715564 4.021781 2.545519 3.482429 3.454949 39 H 10.417528 4.279220 4.488035 4.651782 3.449023 40 H 13.901897 4.516220 6.118420 4.701563 6.455063 41 H 12.882401 5.766752 6.551515 6.203974 5.486513 42 H 11.966191 4.685982 3.630048 2.540458 6.708433 43 H 6.613988 5.154436 4.596492 5.166915 5.905075 44 H 11.435222 6.842523 4.767329 5.174757 7.103102 45 H 4.570224 6.834373 5.857794 6.893491 6.666045 46 H 4.584428 5.546683 4.583344 6.002914 3.685549 47 H 2.667837 8.937476 7.673745 8.976908 8.132707 48 H 2.667356 8.015642 6.771135 8.334045 5.953175 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935829 4.793015 0.000000 39 H 3.063020 4.609916 2.380271 0.000000 40 H 4.976336 6.180871 5.966167 4.938723 0.000000 41 H 4.437154 6.202114 4.704956 2.493162 4.286208 42 H 6.206782 6.988928 4.556947 5.337471 4.234660 43 H 6.830251 5.665615 6.565831 8.234525 9.341566 44 H 7.102229 8.264602 3.738048 4.568019 6.585549 45 H 7.990429 6.770967 7.381342 9.192146 11.158488 46 H 5.410939 4.801543 4.454128 5.926709 9.462267 47 H 9.691106 8.522434 8.767300 10.625006 13.251764 48 H 7.718626 7.074530 6.512814 7.983286 11.878985 41 42 43 44 45 41 H 0.000000 42 H 6.127760 0.000000 43 H 10.392975 7.469442 0.000000 44 H 5.467085 4.156406 9.292242 0.000000 45 H 11.550024 9.157061 2.243620 10.206146 0.000000 46 H 8.379786 8.124904 4.776830 7.802207 4.282163 47 H 13.082071 11.137197 4.688184 11.499474 2.448149 48 H 10.403670 10.326749 6.323733 9.446062 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901097 0.0620183 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3311858843 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2913704048 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2755. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1347 247. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2755. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2882 1145. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000668 -0.000003249 -0.000002036 2 9 0.000000395 -0.000003319 -0.000000815 3 9 0.000000104 0.000000046 -0.000000528 4 8 -0.000000244 0.000001393 0.000000624 5 7 -0.000000454 -0.000001748 0.000002917 6 7 0.000000317 0.000000122 -0.000001419 7 7 -0.000000870 -0.000000224 0.000004049 8 7 -0.000000973 -0.000002085 0.000004989 9 7 -0.000000377 0.000004780 0.000000364 10 6 0.000000004 -0.000000311 0.000000073 11 6 0.000000405 -0.000000581 -0.000001848 12 6 -0.000000184 -0.000001762 0.000001352 13 6 0.000000029 -0.000000200 -0.000000147 14 6 0.000000589 0.000001012 -0.000003070 15 6 0.000000392 -0.000001066 -0.000001707 16 6 0.000000244 -0.000001696 -0.000000600 17 6 -0.000000109 0.000001413 0.000000190 18 6 0.000000348 -0.000000650 -0.000001293 19 6 0.000000258 -0.000001676 -0.000000695 20 6 -0.000000101 0.000001528 0.000000021 21 6 -0.000000493 -0.000002930 0.000003639 22 6 0.000000517 -0.000002517 -0.000001658 23 6 0.000000088 -0.000000032 -0.000000382 24 6 0.000000150 0.000000473 -0.000001006 25 6 -0.000001085 -0.000000510 0.000005187 26 6 0.000000257 -0.000000221 -0.000001047 27 6 -0.000000032 0.000002315 -0.000000567 28 6 0.000000108 0.000000881 -0.000000724 29 6 -0.000000157 0.000003432 -0.000000215 30 6 -0.000000091 0.000002705 -0.000000240 31 6 -0.000000343 0.000003832 0.000000108 32 1 0.000000637 -0.000001796 -0.000002383 33 1 -0.000000258 -0.000001635 0.000001647 34 1 0.000000052 -0.000003146 0.000000761 35 1 0.000000409 0.000002202 -0.000002594 36 1 0.000000590 0.000001338 -0.000003187 37 1 0.000000896 0.000000719 -0.000004423 38 1 -0.000000492 0.000001440 0.000001889 39 1 -0.000000276 0.000002614 0.000000469 40 1 0.000000411 -0.000002885 -0.000001018 41 1 -0.000000242 0.000002788 0.000000231 42 1 -0.000000396 -0.000004192 0.000003103 43 1 0.000000580 -0.000003419 -0.000001694 44 1 -0.000001356 0.000000444 0.000006212 45 1 0.000000392 -0.000001648 -0.000001319 46 1 -0.000000077 0.000002858 -0.000000556 47 1 0.000000111 0.000000315 -0.000000723 48 1 -0.000000341 0.000004848 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006212 RMS 0.000001817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000017 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 109 DE= 1.64D-11 DEPred=-3.31D-11 R=-4.95D-01 Trust test=-4.95D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00072 0.00275 0.00347 0.00390 0.00642 Eigenvalues --- 0.00822 0.00976 0.01295 0.01459 0.01599 Eigenvalues --- 0.01775 0.01877 0.01965 0.02122 0.02127 Eigenvalues --- 0.02179 0.02182 0.02196 0.02228 0.02234 Eigenvalues --- 0.02243 0.02247 0.02256 0.02285 0.02289 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02484 Eigenvalues --- 0.02537 0.02590 0.03153 0.03495 0.04024 Eigenvalues --- 0.04936 0.05205 0.05258 0.05380 0.05617 Eigenvalues --- 0.05676 0.05747 0.06029 0.06637 0.06724 Eigenvalues --- 0.07657 0.08284 0.08436 0.09308 0.12573 Eigenvalues --- 0.14772 0.15290 0.15602 0.15990 0.15998 Eigenvalues --- 0.16001 0.16003 0.16010 0.16016 0.16019 Eigenvalues --- 0.16041 0.16075 0.16108 0.16598 0.17333 Eigenvalues --- 0.18188 0.20027 0.20542 0.21876 0.22256 Eigenvalues --- 0.22558 0.22837 0.23188 0.24012 0.24070 Eigenvalues --- 0.24260 0.24426 0.24731 0.24972 0.25059 Eigenvalues --- 0.25158 0.25830 0.26853 0.27223 0.27845 Eigenvalues --- 0.28767 0.29511 0.30187 0.30585 0.32360 Eigenvalues --- 0.32618 0.33276 0.33903 0.34689 0.34964 Eigenvalues --- 0.35006 0.35057 0.35306 0.35578 0.35929 Eigenvalues --- 0.35942 0.35965 0.36001 0.36027 0.36081 Eigenvalues --- 0.36156 0.36334 0.36478 0.36556 0.36881 Eigenvalues --- 0.37290 0.41478 0.41865 0.42596 0.43065 Eigenvalues --- 0.43581 0.44676 0.45556 0.46413 0.46930 Eigenvalues --- 0.47086 0.47534 0.47956 0.48204 0.48367 Eigenvalues --- 0.48692 0.49659 0.50144 0.51058 0.52622 Eigenvalues --- 0.53529 0.53718 0.55978 0.57158 0.62274 Eigenvalues --- 0.65197 0.66530 1.29000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-3.37336340D-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: 0.84088 0.15912 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000807 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 -0.00000 0.00000 -0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 -0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 -0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 0.00000 -0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 -0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 0.00000 -0.00000 0.00000 0.00000 2.49499 R13 2.49663 0.00000 -0.00000 0.00000 0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 0.00000 -0.00000 0.00000 0.00000 2.19130 R16 2.93563 -0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 -0.00000 0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 -0.00000 0.00000 -0.00000 2.88452 R19 2.88375 0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 -0.00000 0.00000 0.00000 2.83492 R21 2.06056 -0.00000 -0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 -0.00000 -0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 -0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 -0.00000 -0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 -0.00000 0.00000 0.00000 2.05413 R27 2.05731 -0.00000 0.00000 -0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 0.00000 -0.00000 0.00000 0.00000 2.62328 R31 2.04019 0.00000 -0.00000 0.00000 0.00000 2.04019 R32 2.58625 -0.00000 -0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 -0.00000 -0.00000 0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 -0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 -0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 0.00000 -0.00000 0.00000 0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 0.00000 -0.00000 0.00000 0.00000 2.64398 R41 2.64324 -0.00000 -0.00000 0.00000 -0.00000 2.64324 R42 2.03536 -0.00000 -0.00000 0.00000 0.00000 2.03536 R43 2.60994 -0.00000 0.00000 -0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 0.00000 0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 -0.00000 -0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 -0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R51 2.69599 -0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 0.00000 -0.00000 0.00000 0.00000 1.56033 A2 1.86440 0.00000 0.00000 -0.00000 0.00000 1.86440 A3 2.09306 0.00000 -0.00000 0.00000 0.00000 2.09306 A4 1.91285 -0.00000 -0.00000 -0.00000 -0.00000 1.91285 A5 2.26836 0.00000 -0.00000 0.00000 0.00000 2.26836 A6 1.95327 0.00000 0.00000 -0.00000 -0.00000 1.95327 A7 1.79047 0.00000 0.00000 0.00000 0.00000 1.79047 A8 1.79172 -0.00000 -0.00000 -0.00000 -0.00000 1.79172 A9 1.87204 -0.00000 0.00000 0.00000 0.00000 1.87204 A10 1.89699 -0.00000 -0.00000 -0.00000 -0.00000 1.89699 A11 1.92939 0.00000 -0.00000 -0.00000 -0.00000 1.92939 A12 1.92145 0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91219 -0.00000 0.00000 -0.00000 -0.00000 1.91219 A14 1.93088 -0.00000 -0.00000 0.00000 0.00000 1.93088 A15 1.93906 -0.00000 -0.00000 0.00000 0.00000 1.93906 A16 1.94826 0.00000 -0.00000 0.00000 0.00000 1.94826 A17 1.85396 0.00000 0.00000 -0.00000 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0.00000 0.00000 1.92590 A55 2.14138 0.00000 -0.00000 0.00000 -0.00000 2.14138 A56 2.21589 -0.00000 0.00000 -0.00000 -0.00000 2.21589 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10740 0.00000 0.00000 0.00000 0.00000 2.10740 A59 2.25156 -0.00000 -0.00000 -0.00000 -0.00000 2.25156 A60 2.06724 0.00000 0.00000 -0.00000 0.00000 2.06724 A61 2.08310 0.00000 -0.00000 0.00000 -0.00000 2.08310 A62 2.13285 -0.00000 0.00000 -0.00000 -0.00000 2.13285 A63 2.12396 0.00000 0.00000 0.00000 0.00000 2.12396 A64 2.08456 0.00000 -0.00000 -0.00000 -0.00000 2.08456 A65 2.07466 -0.00000 0.00000 0.00000 0.00000 2.07466 A66 2.00363 -0.00000 0.00000 -0.00000 -0.00000 2.00363 A67 2.12317 0.00000 0.00000 -0.00000 0.00000 2.12317 A68 2.15637 0.00000 -0.00000 0.00000 0.00000 2.15637 A69 2.10857 0.00000 -0.00000 -0.00000 -0.00000 2.10857 A70 2.09974 -0.00000 -0.00000 -0.00000 -0.00000 2.09974 A71 2.07486 -0.00000 0.00000 0.00000 0.00000 2.07486 A72 2.10908 -0.00000 -0.00000 -0.00000 -0.00000 2.10908 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0.00000 -0.00000 0.00000 -0.81325 D7 1.30911 0.00000 0.00000 -0.00000 0.00000 1.30911 D8 3.02681 -0.00000 -0.00000 0.00000 -0.00000 3.02681 D9 0.01442 -0.00000 -0.00000 0.00000 -0.00000 0.01442 D10 -1.01124 -0.00000 -0.00000 0.00000 -0.00000 -1.01124 D11 1.06462 -0.00000 -0.00000 0.00000 -0.00000 1.06462 D12 3.13166 0.00000 -0.00000 0.00000 -0.00000 3.13166 D13 1.97131 -0.00000 -0.00000 0.00000 -0.00000 1.97131 D14 -2.23601 -0.00000 -0.00000 0.00000 -0.00000 -2.23601 D15 -0.16897 0.00000 -0.00000 0.00000 -0.00000 -0.16897 D16 -0.02078 0.00000 -0.00000 0.00000 0.00000 -0.02078 D17 3.12736 -0.00000 0.00000 -0.00000 -0.00000 3.12736 D18 -3.01615 0.00000 0.00000 -0.00000 0.00000 -3.01615 D19 0.13199 0.00000 0.00000 -0.00000 0.00000 0.13199 D20 -0.00466 0.00000 0.00000 -0.00000 0.00000 -0.00466 D21 3.13141 0.00000 0.00000 0.00000 0.00000 3.13141 D22 0.00068 0.00000 -0.00000 0.00000 0.00000 0.00068 D23 -3.13929 0.00000 0.00000 0.00000 0.00000 -3.13929 D24 -0.00381 0.00000 0.00000 -0.00000 0.00000 -0.00381 D25 3.13251 0.00000 -0.00000 0.00000 0.00000 3.13251 D26 0.01703 -0.00000 0.00000 -0.00000 -0.00000 0.01703 D27 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D28 -0.00810 0.00000 -0.00000 0.00000 0.00000 -0.00810 D29 3.13887 0.00000 0.00000 -0.00000 0.00000 3.13887 D30 -0.92594 0.00000 -0.00000 0.00000 0.00000 -0.92594 D31 1.22906 -0.00000 -0.00000 0.00000 0.00000 1.22906 D32 -3.00478 0.00000 -0.00000 0.00000 0.00000 -3.00478 D33 -2.98709 0.00000 -0.00000 0.00000 0.00000 -2.98708 D34 -0.83209 -0.00000 -0.00000 0.00000 0.00000 -0.83209 D35 1.21726 0.00000 -0.00000 0.00000 0.00000 1.21726 D36 1.16892 0.00000 -0.00000 0.00000 0.00000 1.16892 D37 -2.95927 -0.00000 -0.00000 0.00000 0.00000 -2.95927 D38 -0.90992 0.00000 -0.00000 0.00000 0.00000 -0.90992 D39 1.28790 -0.00000 -0.00000 0.00000 0.00000 1.28790 D40 -0.79426 -0.00000 -0.00000 0.00000 0.00000 -0.79426 D41 -2.89843 -0.00000 -0.00000 0.00000 0.00000 -2.89843 D42 -2.94960 -0.00000 -0.00000 0.00000 0.00000 -2.94960 D43 1.25144 0.00000 0.00000 0.00000 0.00000 1.25144 D44 -0.85274 -0.00000 -0.00000 0.00000 0.00000 -0.85274 D45 -0.83355 0.00000 -0.00000 0.00000 0.00000 -0.83355 D46 -2.91570 0.00000 0.00000 0.00000 0.00000 -2.91570 D47 1.26331 -0.00000 -0.00000 0.00000 0.00000 1.26331 D48 -3.04025 0.00000 -0.00000 0.00000 0.00000 -3.04025 D49 0.10093 0.00000 -0.00000 0.00000 0.00000 0.10093 D50 1.18350 0.00000 -0.00000 0.00000 0.00000 1.18350 D51 -1.95851 0.00000 -0.00000 0.00000 0.00000 -1.95851 D52 -0.93802 -0.00000 -0.00000 0.00000 0.00000 -0.93802 D53 2.20316 -0.00000 -0.00000 0.00000 0.00000 2.20316 D54 1.12637 0.00000 -0.00000 0.00000 0.00000 1.12637 D55 -0.97307 0.00000 -0.00000 0.00000 0.00000 -0.97307 D56 -3.06703 0.00000 -0.00000 0.00000 -0.00000 -3.06703 D57 -1.04260 -0.00000 -0.00000 0.00000 -0.00000 -1.04260 D58 3.14114 -0.00000 -0.00000 0.00000 -0.00000 3.14114 D59 1.04718 -0.00000 -0.00000 0.00000 -0.00000 1.04718 D60 -3.11349 0.00000 -0.00000 0.00000 0.00000 -3.11349 D61 1.07026 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0.00000 0.00000 0.00250 D80 -3.13628 0.00000 -0.00000 0.00000 0.00000 -3.13628 D81 0.00087 0.00000 -0.00000 0.00000 -0.00000 0.00087 D82 -3.14060 0.00000 0.00000 -0.00000 -0.00000 -3.14060 D83 3.13587 -0.00000 -0.00000 0.00000 0.00000 3.13587 D84 -0.00559 -0.00000 -0.00000 0.00000 0.00000 -0.00559 D85 0.00358 -0.00000 0.00000 -0.00000 -0.00000 0.00358 D86 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13962 D87 -3.13977 -0.00000 -0.00000 -0.00000 -0.00000 -3.13977 D88 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D89 -3.07205 0.00000 0.00001 0.00000 0.00001 -3.07204 D90 0.06923 0.00000 0.00001 0.00000 0.00001 0.06924 D91 0.07137 0.00000 0.00001 0.00000 0.00001 0.07138 D92 -3.07053 0.00000 0.00001 0.00000 0.00001 -3.07052 D93 -3.14130 0.00000 -0.00000 0.00000 0.00000 -3.14130 D94 -0.00071 -0.00000 -0.00000 0.00000 0.00000 -0.00071 D95 -0.00254 -0.00000 -0.00000 0.00000 0.00000 -0.00254 D96 3.13806 -0.00000 -0.00000 0.00000 0.00000 3.13806 D97 3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13968 D98 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D99 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13968 -0.00000 0.00000 0.00000 0.00000 -3.13968 D102 0.00714 0.00000 0.00000 0.00000 0.00000 0.00714 D103 0.00222 -0.00000 0.00000 0.00000 0.00000 0.00222 D104 -3.13415 0.00000 0.00000 0.00000 0.00000 -3.13415 D105 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D106 0.00050 0.00000 -0.00000 -0.00000 -0.00000 0.00050 D107 -0.00138 -0.00000 -0.00000 -0.00000 -0.00000 -0.00138 D108 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D109 -0.00167 0.00000 -0.00000 -0.00000 -0.00000 -0.00167 D110 -3.14043 0.00000 0.00000 -0.00000 0.00000 -3.14043 D111 3.13478 0.00000 -0.00000 -0.00000 -0.00000 3.13478 D112 -0.00398 -0.00000 -0.00000 -0.00000 -0.00000 -0.00398 D113 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D114 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D115 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13902 -0.00000 -0.00000 -0.00000 -0.00000 3.13902 D120 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D122 3.14076 -0.00000 -0.00000 0.00000 0.00000 3.14076 D123 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 -0.00000 0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.480201D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747131 -1.563767 2.599361 2 9 0 -3.557644 -0.956610 1.729435 3 9 0 -6.923127 -0.957282 -1.513404 4 8 0 -0.782900 0.324081 -1.209761 5 7 0 -2.191443 1.985878 0.816333 6 7 0 1.565466 -1.040962 0.233177 7 7 0 -1.983724 2.729469 -0.291375 8 7 0 -3.807501 3.454275 0.812041 9 7 0 8.668224 0.759171 -1.745513 10 6 0 -1.504156 -0.181155 -0.113047 11 6 0 -0.862871 -1.542496 0.272668 12 6 0 -1.381599 0.814059 1.060321 13 6 0 -2.968660 -0.393866 -0.487142 14 6 0 -0.774670 -2.470220 -0.935750 15 6 0 0.493708 -1.360422 0.886720 16 6 0 -3.929640 -0.773778 0.442633 17 6 0 -3.407231 -0.212318 -1.795937 18 6 0 2.658688 -0.932242 1.061404 19 6 0 -5.260512 -0.969852 0.133251 20 6 0 -4.733907 -0.398513 -2.159672 21 6 0 -3.287265 2.421198 1.450450 22 6 0 2.399405 -1.179309 2.382297 23 6 0 -5.637023 -0.774501 -1.183374 24 6 0 3.956220 -0.572928 0.480106 25 6 0 -2.977915 3.597056 -0.246098 26 6 0 5.120900 -0.526560 1.254020 27 6 0 4.038262 -0.268005 -0.882528 28 6 0 6.333170 -0.183629 0.688071 29 6 0 5.245815 0.075540 -1.460227 30 6 0 6.401971 0.119886 -0.675903 31 6 0 7.652155 0.472731 -1.265726 32 1 0 -1.515928 -1.984382 1.025810 33 1 0 -0.339406 1.116160 1.146255 34 1 0 -1.705985 0.376738 1.999346 35 1 0 -0.102077 -2.047200 -1.677532 36 1 0 -1.756507 -2.606824 -1.385820 37 1 0 -0.393719 -3.443810 -0.632905 38 1 0 -1.027705 1.259992 -1.300216 39 1 0 -2.679603 0.076282 -2.539473 40 1 0 -5.971673 -1.260262 0.890820 41 1 0 -5.066793 -0.256804 -3.176839 42 1 0 -3.654544 1.967373 2.355614 43 1 0 3.074142 -1.158206 3.220552 44 1 0 -3.100048 4.356488 -1.000034 45 1 0 5.085406 -0.764454 2.307525 46 1 0 3.139012 -0.303872 -1.478810 47 1 0 7.227494 -0.151460 1.293063 48 1 0 5.300208 0.310130 -2.513402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433565 0.000000 3 F 8.724421 4.673594 0.000000 4 O 4.518227 4.240075 6.279847 0.000000 5 N 4.941091 3.370236 6.039760 2.974999 0.000000 6 N 2.557699 5.337804 8.666819 3.075749 4.859650 7 N 5.851990 4.488660 6.283566 2.841004 1.350219 8 N 7.008561 4.512199 5.880191 4.799376 2.183541 9 N 9.328326 12.825404 15.687266 9.476290 11.224983 10 C 3.786432 2.865812 5.650541 1.406505 2.456042 11 C 2.829498 3.118851 6.345016 2.384973 3.809212 12 C 3.543189 2.884120 6.361622 2.398289 1.445177 13 C 4.970138 2.361524 4.124132 2.411467 2.822463 14 C 3.954054 4.139948 6.358160 2.807715 4.993380 15 C 1.743189 4.157726 7.805931 2.976997 4.291004 16 C 5.210350 1.351913 3.580603 3.719902 3.282786 17 C 6.197078 3.606222 3.605042 2.741977 3.624108 18 C 2.533413 6.252170 9.921766 4.310576 5.665620 19 C 6.521212 2.334039 2.340068 4.850459 4.315336 20 C 7.351734 4.101246 2.350015 4.127339 4.583236 21 C 5.785870 3.400076 5.780835 4.212656 1.338818 22 C 1.710243 5.996853 10.106205 5.028929 5.791937 23 C 7.462536 3.583495 1.340296 4.976956 4.846704 24 C 3.971303 7.626675 11.067159 5.110727 6.667406 25 C 6.971850 4.997467 6.157333 4.056982 2.084033 26 C 4.692078 8.702188 12.365385 6.453578 7.744306 27 C 4.963274 8.061905 11.001144 4.868393 6.839251 28 C 6.063138 9.975477 13.460106 7.382276 8.797286 29 C 6.277398 9.420199 12.212809 6.039032 8.009053 30 C 6.748278 10.302350 13.394773 7.207570 8.919387 31 C 8.171020 11.690748 14.647360 8.436551 10.174528 32 H 2.788264 2.391653 6.061381 3.296075 4.032762 33 H 3.236370 3.872147 7.397184 2.524854 2.072510 34 H 3.184864 2.297674 6.429432 3.339645 2.055364 35 H 4.387103 4.973705 6.909528 2.511036 5.181749 36 H 4.820564 3.958802 5.425056 3.093398 5.111904 37 H 3.909430 4.666608 7.042107 3.831608 5.900306 38 H 5.131312 4.526886 6.302203 0.971618 2.522098 39 H 6.390609 4.478994 4.486488 2.329597 3.891823 40 H 6.939277 2.573523 2.603335 5.817727 4.983283 41 H 8.299057 5.180616 2.589144 4.749585 5.407650 42 H 5.648283 2.991849 5.848636 4.864015 2.123768 43 H 2.442404 6.800342 11.063277 6.058186 6.587254 44 H 7.925014 5.990693 6.566250 4.655477 3.121625 45 H 4.420939 8.664492 12.603236 6.927715 7.920891 46 H 4.892842 7.454132 10.083392 3.980968 6.238941 47 H 6.759891 10.823950 14.448727 8.405753 9.670154 48 H 7.098051 9.902920 12.329487 6.221244 8.367802 6 7 8 9 10 6 N 0.000000 7 N 5.204618 0.000000 8 N 7.029296 2.251451 0.000000 9 N 7.589787 10.929802 13.017234 0.000000 10 C 3.206512 2.955253 4.401992 10.345360 0.000000 11 C 2.479903 4.452431 5.824902 10.010619 1.553470 12 C 3.579170 2.420420 3.594076 10.434302 1.543458 13 C 4.636366 3.280800 4.147255 11.761380 1.526422 14 C 2.980839 5.377155 6.881313 10.012638 2.539450 15 C 1.295314 4.924712 6.456569 8.845566 2.526196 16 C 5.505583 4.074076 4.245917 12.878047 2.557920 17 C 5.434304 3.597804 4.517263 12.114575 2.540626 18 C 1.375832 6.065486 7.817628 6.845011 4.390073 19 C 6.827080 4.960103 4.705836 14.160825 3.846156 20 C 6.769089 4.564901 4.953108 13.458413 3.829779 21 C 6.084184 2.197318 1.321159 12.486402 3.520830 22 C 2.309396 6.452820 7.903258 7.752071 4.739287 23 C 7.345302 5.140045 5.021093 14.398202 4.310249 24 C 2.448619 6.839878 8.752366 5.378740 5.506453 25 C 6.510240 1.320293 1.352130 12.080331 4.057653 26 C 3.734681 7.966533 9.785640 4.820146 6.773445 27 C 2.820812 6.752675 8.847764 4.820413 5.596253 28 C 4.865486 8.866577 10.774179 3.501954 7.878165 29 C 4.202280 7.789466 9.926811 3.501660 6.887880 30 C 5.056261 8.790771 10.842760 2.586243 7.931852 31 C 6.448702 9.944465 12.022082 1.159586 9.251718 32 H 3.318629 4.916727 5.905590 10.905240 2.132782 33 H 3.019176 2.715387 4.195970 9.467162 2.150700 34 H 3.978897 3.295434 3.911176 11.036052 2.194125 35 H 2.728373 5.317762 7.084798 9.208611 2.809904 36 H 4.013549 5.452106 6.765655 10.960580 2.750909 37 H 3.219034 6.383896 7.831050 10.050958 3.485432 38 H 3.790807 2.022645 4.123563 9.719061 1.926988 39 H 5.191958 3.546490 4.890361 11.396047 2.708411 40 H 7.568953 5.763617 5.188131 15.011827 4.704352 41 H 7.498664 5.171948 5.591876 13.846717 4.699460 42 H 6.387747 3.221642 2.148695 13.043373 3.915945 43 H 3.348770 7.282146 8.627451 7.722168 5.747028 44 H 7.240186 2.096561 2.144317 12.328367 4.891199 45 H 4.095041 8.302673 9.955800 5.620065 7.044270 46 H 2.439313 6.070715 8.223485 5.636788 4.841423 47 H 5.828648 9.780426 11.619115 3.483948 8.844193 48 H 4.828814 7.990386 10.192869 3.483507 7.232043 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053864 0.000000 15 C 1.500173 2.876679 3.848340 2.482303 0.000000 16 C 3.166210 3.065171 1.390071 3.838188 4.484125 17 C 3.538680 3.648950 1.392209 3.573292 4.871562 18 C 3.660040 4.401532 5.861304 4.259336 2.213818 19 C 4.436959 4.368954 2.443201 4.849396 5.816469 20 C 4.712737 4.803817 2.431764 4.633089 6.126478 21 C 4.793300 2.523224 3.432253 5.994418 5.377193 22 C 3.901908 4.474050 6.137322 4.769762 2.429245 23 C 5.049990 5.066194 2.783843 5.155507 6.497265 24 C 4.920034 5.545511 6.994397 5.290150 3.574139 25 C 5.581892 3.464106 3.998205 6.491667 6.157275 26 C 6.148227 6.642084 8.275883 6.582602 4.716052 27 C 5.194219 5.858363 7.019197 5.293099 4.109438 28 C 7.334991 7.787915 9.378133 7.641118 5.960170 29 C 6.552634 7.128898 8.285217 6.557606 5.491144 30 C 7.512738 8.005018 9.386602 7.634156 6.288138 31 C 8.884451 9.334651 10.684517 8.932033 7.696547 32 H 1.090399 2.801876 2.632336 2.152491 2.108865 33 H 2.847037 1.088493 3.444001 4.169690 2.625814 34 H 2.715827 1.085470 2.893234 4.193722 3.015678 35 H 2.153325 4.161708 3.516793 1.086999 2.720664 36 H 2.163783 4.222155 2.678455 1.088682 3.432408 37 H 2.157582 4.687468 3.994211 1.088447 2.727140 38 H 3.217930 2.428216 2.676498 3.756507 3.736838 39 H 3.718749 3.897132 2.125242 3.561653 4.885982 40 H 5.153797 5.039873 3.415774 5.639965 6.466159 41 H 5.587938 5.716723 3.414003 5.323909 6.974931 42 H 4.944823 2.859055 3.758610 6.230487 5.517233 43 H 4.933333 5.330109 7.130685 5.814600 3.485155 44 H 6.436050 4.443752 4.779769 7.212174 7.011276 45 H 6.334667 6.772694 8.533199 6.911509 4.843300 46 H 4.540587 5.304043 6.188308 4.506093 3.702656 47 H 8.272255 8.666192 10.353234 8.624319 6.853509 48 H 7.012699 7.594207 8.542571 6.864654 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619218 6.743742 0.000000 19 C 1.380356 2.780337 7.973494 0.000000 20 C 2.749484 1.388180 8.081501 2.420999 0.000000 21 C 3.411189 4.181964 6.837490 4.138591 4.803803 22 C 6.632010 7.218706 1.368586 7.986013 8.492542 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888506 7.715622 1.466493 9.231793 9.083896 25 C 4.525960 4.134929 7.348156 5.119648 4.765485 26 C 9.090200 9.062560 2.502832 10.451141 10.430097 27 C 8.093165 7.501518 2.474532 9.380384 8.865612 28 C 10.282694 10.052190 3.768504 11.633548 11.429612 29 C 9.409101 8.664338 3.750663 10.677777 10.015428 30 C 10.430338 9.878526 4.258800 11.741200 11.246248 31 C 11.773286 11.093261 5.685437 13.068097 12.448805 32 H 2.762546 3.831382 4.305309 3.980935 4.797673 33 H 4.117855 4.453414 3.632041 5.440120 5.703949 34 H 2.948166 4.200642 4.652261 4.234416 5.202573 35 H 4.557075 3.782175 4.045580 5.572168 4.940088 36 H 3.380208 2.937132 5.318559 4.155154 3.786872 37 H 4.559450 4.569073 4.300679 5.512997 5.517434 38 H 3.949047 2.841757 4.896185 4.994366 4.150330 39 H 3.343374 1.079620 6.517728 3.859914 2.142392 40 H 2.146494 3.859172 8.638277 1.078888 3.402966 41 H 3.828962 2.159402 8.837532 3.391557 1.079593 42 H 3.353965 4.695486 7.066798 4.018124 5.210590 43 H 7.544374 8.250337 2.210335 8.890071 9.512601 44 H 5.393435 4.647775 8.085990 5.858484 5.159874 45 H 9.205921 9.448182 2.733118 10.573915 10.793919 46 H 7.340204 6.554559 2.660497 8.578710 7.902872 47 H 11.206791 11.074430 4.640827 12.568422 12.452210 48 H 9.752081 8.752554 4.615230 10.962296 10.065325 21 22 23 24 25 21 C 0.000000 22 C 6.794866 0.000000 23 C 4.761395 8.801253 0.000000 24 C 7.897748 2.531739 9.738486 0.000000 25 C 2.087250 7.657525 5.201908 8.123938 0.000000 26 C 8.912076 3.017553 11.033371 1.399133 9.211155 27 C 8.144811 3.765025 9.693203 1.398743 8.035576 28 C 9.995955 4.397305 12.130003 2.417581 10.092699 29 C 9.315986 4.943853 10.919495 2.418359 9.028007 30 C 10.183256 5.202022 12.082832 2.792498 10.012877 31 C 11.438752 6.605202 13.347832 4.219155 11.126520 32 H 4.767294 4.221141 4.829879 5.677535 5.908266 33 H 3.238137 3.781278 6.088228 4.663601 3.880106 34 H 2.642262 4.407058 5.187304 5.938899 4.126775 35 H 6.316349 4.846943 5.700840 4.826868 6.494387 36 H 5.972324 5.788618 4.296138 6.344577 6.424868 37 H 6.863766 4.692648 5.909353 5.329421 7.510091 38 H 3.744352 5.590722 5.039705 5.600773 3.221234 39 H 4.667694 7.183081 3.362910 7.319391 4.212410 40 H 4.590466 8.503294 2.156440 9.960130 5.817963 41 H 5.634733 9.354096 2.137071 9.741044 5.273034 42 H 1.077113 6.822947 4.896175 8.239804 3.143660 43 H 7.510852 1.076284 9.768633 2.937797 8.441420 44 H 3.128142 8.504657 5.726858 8.733892 1.077067 45 H 8.999143 2.718879 11.276390 2.156665 9.516350 46 H 7.569914 4.027599 8.793609 2.139527 7.358914 47 H 10.826057 5.055032 13.115515 3.397024 10.980472 48 H 9.690894 5.882257 11.071062 3.398115 9.190858 26 27 28 29 30 26 C 0.000000 27 C 2.409107 0.000000 28 C 1.381122 2.782177 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798884 6.118557 8.060095 7.492985 8.367610 33 H 5.703077 5.019547 6.813418 6.250706 7.054005 34 H 6.926603 6.458891 8.164648 7.770900 8.541773 35 H 6.179469 4.576022 7.105025 5.757881 6.928359 36 H 7.654736 6.269188 8.695733 7.498875 8.631320 37 H 6.517811 5.458068 7.591100 6.698853 7.673538 38 H 6.893565 5.307849 7.760143 6.386359 7.542526 39 H 8.694933 6.927750 9.576778 7.998564 9.270911 40 H 11.122743 10.214115 12.353519 11.538797 12.548566 41 H 11.112802 9.389676 12.037527 10.459784 11.744323 42 H 9.189212 8.640702 10.351905 9.866917 10.664745 43 H 2.907824 4.307812 4.240816 5.305467 5.281129 44 H 9.823895 8.506187 10.604149 9.391044 10.408757 45 H 1.080614 3.394026 2.125301 3.863584 3.378793 46 H 3.383169 1.079579 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764338 0.000000 33 H 8.372378 3.318445 0.000000 34 H 9.911847 2.561012 1.772582 0.000000 35 H 8.163808 3.051389 4.246992 4.686942 0.000000 36 H 9.900556 2.502253 4.720189 4.512598 1.770709 37 H 8.970833 2.478026 4.895067 4.821553 1.768282 38 H 8.715558 4.021781 2.545518 3.482430 3.454949 39 H 10.417525 4.279219 4.488035 4.651783 3.449023 40 H 13.901894 4.516219 6.118420 4.701563 6.455064 41 H 12.882399 5.766751 6.551515 6.203974 5.486514 42 H 11.966181 4.685981 3.630048 2.540458 6.708433 43 H 6.613988 5.154436 4.596494 5.166915 5.905074 44 H 11.435210 6.842523 4.767329 5.174757 7.103101 45 H 4.570224 6.834372 5.857803 6.893497 6.666041 46 H 4.584428 5.546684 4.583323 6.002899 3.685558 47 H 2.667837 8.937475 7.673747 8.976909 8.132705 48 H 2.667356 8.015642 6.771117 8.334031 5.953182 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935829 4.793015 0.000000 39 H 3.063019 4.609915 2.380272 0.000000 40 H 4.976339 6.180873 5.966166 4.938723 0.000000 41 H 4.437154 6.202114 4.704956 2.493162 4.286208 42 H 6.206782 6.988928 4.556946 5.337472 4.234659 43 H 6.830251 5.665614 6.565834 8.234527 9.341566 44 H 7.102229 8.264602 3.738048 4.568020 6.585548 45 H 7.990426 6.770960 7.381349 9.192149 11.158490 46 H 5.410946 4.801557 4.454110 5.926702 9.462262 47 H 9.691104 8.522430 8.767304 10.625007 13.251765 48 H 7.718632 7.074542 6.512798 7.983280 11.878980 41 42 43 44 45 41 H 0.000000 42 H 6.127760 0.000000 43 H 10.392976 7.469443 0.000000 44 H 5.467086 4.156406 9.292245 0.000000 45 H 11.550026 9.157069 2.243622 10.206158 0.000000 46 H 8.379782 8.124885 4.776829 7.802182 4.282163 47 H 13.082072 11.137200 4.688185 11.499479 2.448149 48 H 10.403666 10.326730 6.323733 9.446036 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901096 0.0620183 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3313623855 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2915469048 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1295 811. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 15. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 1457 486. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 2 cycles NFock= 2 Conv=0.99D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000632 -0.000003252 -0.000002035 2 9 0.000000413 -0.000003342 -0.000000748 3 9 0.000000142 0.000000045 -0.000000508 4 8 -0.000000246 0.000001394 0.000000636 5 7 -0.000000288 -0.000001618 0.000002635 6 7 0.000000362 0.000000146 -0.000001384 7 7 -0.000001014 -0.000000124 0.000004049 8 7 -0.000001050 -0.000001963 0.000004960 9 7 -0.000000431 0.000004759 0.000000393 10 6 0.000000065 -0.000000277 0.000000020 11 6 0.000000453 -0.000000596 -0.000001831 12 6 -0.000000176 -0.000001794 0.000001367 13 6 0.000000100 -0.000000166 -0.000000267 14 6 0.000000588 0.000001016 -0.000003083 15 6 0.000000323 -0.000001077 -0.000001690 16 6 0.000000286 -0.000001708 -0.000000502 17 6 -0.000000190 0.000001420 0.000000118 18 6 0.000000487 -0.000000637 -0.000001319 19 6 0.000000151 -0.000001706 -0.000000680 20 6 -0.000000036 0.000001533 0.000000073 21 6 -0.000000644 -0.000002994 0.000003811 22 6 0.000000531 -0.000002477 -0.000001756 23 6 0.000000057 -0.000000004 -0.000000548 24 6 0.000000171 0.000000465 -0.000000939 25 6 -0.000000837 -0.000000712 0.000005181 26 6 0.000000077 -0.000000207 -0.000001111 27 6 -0.000000106 0.000002240 -0.000000415 28 6 0.000000023 0.000000830 -0.000000413 29 6 -0.000000393 0.000003389 -0.000000390 30 6 -0.000000173 0.000002676 -0.000000178 31 6 0.000000071 0.000003948 -0.000000096 32 1 0.000000627 -0.000001805 -0.000002377 33 1 -0.000000263 -0.000001639 0.000001653 34 1 0.000000030 -0.000003173 0.000000813 35 1 0.000000407 0.000002200 -0.000002593 36 1 0.000000586 0.000001340 -0.000003187 37 1 0.000000893 0.000000724 -0.000004420 38 1 -0.000000502 0.000001416 0.000001914 39 1 -0.000000298 0.000002610 0.000000505 40 1 0.000000398 -0.000002897 -0.000000993 41 1 -0.000000234 0.000002785 0.000000268 42 1 -0.000000428 -0.000004217 0.000003173 43 1 0.000000572 -0.000003422 -0.000001693 44 1 -0.000001368 0.000000447 0.000006230 45 1 0.000000410 -0.000001601 -0.000001360 46 1 -0.000000040 0.000002837 -0.000000577 47 1 0.000000164 0.000000356 -0.000000717 48 1 -0.000000301 0.000004832 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006230 RMS 0.000001818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000359 RMS 0.000000059 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 110 DE= -5.87D-11 DEPred=-1.48D-12 R= 3.96D+01 Trust test= 3.96D+01 RLast= 2.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00106 0.00196 0.00339 0.00401 0.00645 Eigenvalues --- 0.00801 0.00977 0.01311 0.01471 0.01600 Eigenvalues --- 0.01775 0.01876 0.01964 0.02122 0.02126 Eigenvalues --- 0.02171 0.02180 0.02196 0.02228 0.02235 Eigenvalues --- 0.02244 0.02247 0.02256 0.02286 0.02290 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02480 Eigenvalues --- 0.02539 0.02595 0.03146 0.03464 0.03990 Eigenvalues --- 0.04940 0.05236 0.05246 0.05385 0.05612 Eigenvalues --- 0.05676 0.05746 0.06021 0.06627 0.06749 Eigenvalues --- 0.07625 0.08297 0.08426 0.09329 0.12599 Eigenvalues --- 0.14590 0.15315 0.15572 0.15990 0.15997 Eigenvalues --- 0.16001 0.16003 0.16010 0.16017 0.16019 Eigenvalues --- 0.16039 0.16075 0.16102 0.16581 0.17319 Eigenvalues --- 0.18231 0.20010 0.20524 0.21840 0.22276 Eigenvalues --- 0.22323 0.22837 0.23251 0.23922 0.24117 Eigenvalues --- 0.24310 0.24393 0.24734 0.24976 0.25058 Eigenvalues --- 0.25175 0.25826 0.26830 0.27124 0.27800 Eigenvalues --- 0.28735 0.29434 0.30070 0.30640 0.32348 Eigenvalues --- 0.32673 0.33312 0.33925 0.34703 0.34966 Eigenvalues --- 0.35006 0.35053 0.35302 0.35570 0.35921 Eigenvalues --- 0.35945 0.35959 0.36006 0.36030 0.36075 Eigenvalues --- 0.36167 0.36303 0.36476 0.36527 0.36873 Eigenvalues --- 0.37276 0.41632 0.41815 0.42542 0.43068 Eigenvalues --- 0.43590 0.44635 0.45520 0.46415 0.46985 Eigenvalues --- 0.47189 0.47583 0.47961 0.48222 0.48378 Eigenvalues --- 0.48604 0.49635 0.50174 0.51235 0.52675 Eigenvalues --- 0.53512 0.53759 0.56024 0.57115 0.62072 Eigenvalues --- 0.65222 0.66462 1.29004 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-5.47598791D-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: 0.16355 0.83645 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000696 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 -0.00000 0.00000 3.29415 R2 3.23189 0.00000 -0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 0.00000 -0.00000 0.00000 0.00000 2.55474 R4 2.53279 -0.00000 -0.00000 0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 -0.00000 0.00000 -0.00000 2.65791 R6 1.83609 -0.00000 -0.00000 0.00000 -0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 0.00000 -0.00000 0.00000 0.00000 2.44779 R11 2.59995 -0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 -0.00000 -0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 -0.00000 0.00000 0.00000 2.49663 R14 2.55516 0.00000 0.00000 -0.00000 0.00000 2.55516 R15 2.19130 -0.00000 -0.00000 0.00000 0.00000 2.19130 R16 2.93563 -0.00000 0.00000 -0.00000 0.00000 2.93563 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 0.00000 0.00000 -0.00000 0.00000 2.88452 R19 2.88375 0.00000 -0.00000 0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 -0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 -0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 0.00000 0.00000 -0.00000 0.00000 2.05124 R24 2.62685 0.00000 0.00000 -0.00000 0.00000 2.62685 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 -0.00000 0.00000 -0.00000 2.05413 R27 2.05731 0.00000 -0.00000 0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 -0.00000 0.00000 -0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 -0.00000 -0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 -0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 -0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 0.00000 0.00000 -0.00000 0.00000 2.61399 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 -0.00000 -0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 -0.00000 -0.00000 0.00000 -0.00000 2.04014 R38 2.03545 0.00000 -0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 -0.00000 -0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 -0.00000 -0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 -0.00000 -0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 -0.00000 -0.00000 0.00000 -0.00000 2.04206 R45 2.61161 0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 -0.00000 -0.00000 0.00000 -0.00000 2.04011 R47 2.64378 0.00000 0.00000 -0.00000 0.00000 2.64378 R48 2.04131 0.00000 0.00000 -0.00000 0.00000 2.04131 R49 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 -0.00000 -0.00000 0.00000 -0.00000 1.56033 A2 1.86440 -0.00000 -0.00000 0.00000 0.00000 1.86440 A3 2.09306 0.00000 -0.00000 0.00000 0.00000 2.09306 A4 1.91285 0.00000 0.00000 -0.00000 0.00000 1.91285 A5 2.26836 -0.00000 -0.00000 -0.00000 -0.00000 2.26836 A6 1.95327 0.00000 0.00000 0.00000 0.00000 1.95327 A7 1.79047 0.00000 -0.00000 0.00000 0.00000 1.79047 A8 1.79172 -0.00000 0.00000 -0.00000 -0.00000 1.79172 A9 1.87204 0.00000 -0.00000 -0.00000 -0.00000 1.87204 A10 1.89699 0.00000 0.00000 -0.00000 0.00000 1.89699 A11 1.92939 -0.00000 0.00000 -0.00000 0.00000 1.92939 A12 1.92145 -0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91219 0.00000 0.00000 0.00000 0.00000 1.91219 A14 1.93088 0.00000 -0.00000 -0.00000 -0.00000 1.93088 A15 1.93906 0.00000 -0.00000 0.00000 -0.00000 1.93906 A16 1.94826 -0.00000 -0.00000 0.00000 -0.00000 1.94826 A17 1.85396 -0.00000 0.00000 0.00000 0.00000 1.85396 A18 1.92373 0.00000 0.00000 -0.00000 0.00000 1.92373 A19 1.91261 -0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.88394 0.00000 0.00000 -0.00000 0.00000 1.88394 A21 1.92835 0.00000 0.00000 -0.00000 -0.00000 1.92835 A22 1.90162 -0.00000 -0.00000 -0.00000 -0.00000 1.90162 A23 1.88101 -0.00000 -0.00000 0.00000 0.00000 1.88101 A24 1.89125 -0.00000 0.00000 0.00000 0.00000 1.89126 A25 1.95427 -0.00000 -0.00000 -0.00000 -0.00000 1.95427 A26 1.90673 0.00000 -0.00000 0.00000 -0.00000 1.90673 A27 2.13819 0.00000 -0.00000 -0.00000 -0.00000 2.13819 A28 2.11118 -0.00000 -0.00000 0.00000 0.00000 2.11118 A29 2.03382 0.00000 0.00000 -0.00000 0.00000 2.03382 A30 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A31 1.93000 0.00000 -0.00000 0.00000 -0.00000 1.93000 A32 1.92164 0.00000 -0.00000 0.00000 0.00000 1.92164 A33 1.90154 -0.00000 0.00000 -0.00000 -0.00000 1.90154 A34 1.89801 -0.00000 0.00000 -0.00000 -0.00000 1.89801 A35 1.89487 -0.00000 0.00000 -0.00000 -0.00000 1.89487 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-7.192096D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747132 -1.563761 2.599360 2 9 0 -3.557644 -0.956615 1.729433 3 9 0 -6.923126 -0.957284 -1.513408 4 8 0 -0.782900 0.324085 -1.209758 5 7 0 -2.191447 1.985878 0.816337 6 7 0 1.565467 -1.040961 0.233176 7 7 0 -1.983726 2.729471 -0.291369 8 7 0 -3.807508 3.454272 0.812044 9 7 0 8.668228 0.759160 -1.745516 10 6 0 -1.504157 -0.181153 -0.113046 11 6 0 -0.862871 -1.542494 0.272667 12 6 0 -1.381602 0.814059 1.060324 13 6 0 -2.968660 -0.393865 -0.487142 14 6 0 -0.774668 -2.470216 -0.935751 15 6 0 0.493709 -1.360420 0.886720 16 6 0 -3.929640 -0.773781 0.442631 17 6 0 -3.407230 -0.212314 -1.795936 18 6 0 2.658689 -0.932240 1.061403 19 6 0 -5.260512 -0.969856 0.133248 20 6 0 -4.733906 -0.398510 -2.159674 21 6 0 -3.287271 2.421194 1.450453 22 6 0 2.399405 -1.179304 2.382296 23 6 0 -5.637022 -0.774502 -1.183377 24 6 0 3.956221 -0.572928 0.480105 25 6 0 -2.977920 3.597056 -0.246092 26 6 0 5.120900 -0.526551 1.254021 27 6 0 4.038266 -0.268017 -0.882532 28 6 0 6.333170 -0.183622 0.688072 29 6 0 5.245819 0.075525 -1.460231 30 6 0 6.401973 0.119881 -0.675905 31 6 0 7.652158 0.472722 -1.265729 32 1 0 -1.515927 -1.984382 1.025809 33 1 0 -0.339410 1.116161 1.146260 34 1 0 -1.705989 0.376736 1.999348 35 1 0 -0.102077 -2.047194 -1.677533 36 1 0 -1.756505 -2.606821 -1.385821 37 1 0 -0.393717 -3.443806 -0.632908 38 1 0 -1.027706 1.259997 -1.300211 39 1 0 -2.679603 0.076289 -2.539471 40 1 0 -5.971673 -1.260269 0.890815 41 1 0 -5.066791 -0.256798 -3.176840 42 1 0 -3.654551 1.967367 2.355615 43 1 0 3.074143 -1.158200 3.220551 44 1 0 -3.100052 4.356490 -1.000027 45 1 0 5.085404 -0.764435 2.307528 46 1 0 3.139017 -0.303891 -1.478815 47 1 0 7.227493 -0.151446 1.293065 48 1 0 5.300214 0.310106 -2.513408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433565 0.000000 3 F 8.724422 4.673594 0.000000 4 O 4.518224 4.240076 6.279847 0.000000 5 N 4.941088 3.370238 6.039759 2.974999 0.000000 6 N 2.557699 5.337806 8.666820 3.075750 4.859653 7 N 5.851986 4.488662 6.283567 2.841004 1.350219 8 N 7.008559 4.512201 5.880189 4.799375 2.183541 9 N 9.328326 12.825408 15.687267 9.476294 11.224993 10 C 3.786430 2.865812 5.650541 1.406505 2.456042 11 C 2.829498 3.118850 6.345016 2.384973 3.809212 12 C 3.543186 2.884121 6.361622 2.398289 1.445177 13 C 4.970137 2.361524 4.124132 2.411467 2.822463 14 C 3.954055 4.139945 6.358159 2.807715 4.993380 15 C 1.743189 4.157726 7.805932 2.976996 4.291005 16 C 5.210350 1.351913 3.580603 3.719902 3.282786 17 C 6.197077 3.606222 3.605042 2.741977 3.624107 18 C 2.533413 6.252172 9.921767 4.310575 5.665623 19 C 6.521213 2.334039 2.340068 4.850459 4.315336 20 C 7.351734 4.101246 2.350015 4.127339 4.583235 21 C 5.785868 3.400078 5.780832 4.212655 1.338818 22 C 1.710243 5.996854 10.106206 5.028927 5.791937 23 C 7.462537 3.583495 1.340296 4.976956 4.846704 24 C 3.971303 7.626678 11.067160 5.110728 6.667411 25 C 6.971846 4.997469 6.157333 4.056981 2.084033 26 C 4.692077 8.702189 12.365385 6.453576 7.744306 27 C 4.963274 8.061909 11.001146 4.868398 6.839263 28 C 6.063137 9.975478 13.460106 7.382275 8.797289 29 C 6.277399 9.420204 12.212811 6.039037 8.009066 30 C 6.748278 10.302353 13.394774 7.207573 8.919395 31 C 8.171020 11.690752 14.647361 8.436554 10.174537 32 H 2.788265 2.391652 6.061382 3.296075 4.032762 33 H 3.236365 3.872148 7.397184 2.524854 2.072510 34 H 3.184862 2.297674 6.429431 3.339645 2.055364 35 H 4.387104 4.973703 6.909526 2.511036 5.181749 36 H 4.820565 3.958799 5.425055 3.093399 5.111903 37 H 3.909433 4.666606 7.042106 3.831609 5.900306 38 H 5.131308 4.526887 6.302203 0.971618 2.522097 39 H 6.390608 4.478994 4.486488 2.329597 3.891822 40 H 6.939278 2.573523 2.603335 5.817727 4.983284 41 H 8.299057 5.180616 2.589144 4.749585 5.407648 42 H 5.648282 2.991850 5.848633 4.864015 2.123768 43 H 2.442404 6.800344 11.063278 6.058184 6.587253 44 H 7.925010 5.990695 6.566250 4.655477 3.121625 45 H 4.420938 8.664492 12.603235 6.927711 7.920886 46 H 4.892842 7.454138 10.083394 3.980977 6.238959 47 H 6.759891 10.823950 14.448726 8.405751 9.670153 48 H 7.098052 9.902926 12.329490 6.221252 8.367819 6 7 8 9 10 6 N 0.000000 7 N 5.204621 0.000000 8 N 7.029300 2.251452 0.000000 9 N 7.589787 10.929812 13.017247 0.000000 10 C 3.206513 2.955253 4.401992 10.345364 0.000000 11 C 2.479903 4.452431 5.824902 10.010620 1.553470 12 C 3.579174 2.420420 3.594076 10.434310 1.543458 13 C 4.636367 3.280801 4.147253 11.761383 1.526422 14 C 2.980838 5.377155 6.881312 10.012636 2.539450 15 C 1.295314 4.924712 6.456570 8.845566 2.526196 16 C 5.505584 4.074078 4.245917 12.878050 2.557920 17 C 5.434305 3.597803 4.517260 12.114577 2.540626 18 C 1.375832 6.065487 7.817631 6.845012 4.390073 19 C 6.827080 4.960105 4.705836 14.160827 3.846156 20 C 6.769089 4.564901 4.953105 13.458414 3.829779 21 C 6.084188 2.197318 1.321159 12.486413 3.520829 22 C 2.309396 6.452817 7.903258 7.752072 4.739286 23 C 7.345302 5.140046 5.021091 14.398204 4.310249 24 C 2.448619 6.839882 8.752371 5.378741 5.506455 25 C 6.510243 1.320293 1.352130 12.080342 4.057653 26 C 3.734682 7.966531 9.785640 4.820146 6.773444 27 C 2.820812 6.752688 8.847778 4.820413 5.596258 28 C 4.865486 8.866577 10.774182 3.501954 7.878166 29 C 4.202280 7.789480 9.926827 3.501660 6.887886 30 C 5.056261 8.790779 10.842770 2.586243 7.931855 31 C 6.448703 9.944474 12.022093 1.159586 9.251721 32 H 3.318629 4.916727 5.905590 10.905240 2.132783 33 H 3.019181 2.715386 4.195970 9.467172 2.150701 34 H 3.978901 3.295434 3.911176 11.036060 2.194125 35 H 2.728372 5.317762 7.084796 9.208609 2.809903 36 H 4.013548 5.452107 6.765653 10.960578 2.750909 37 H 3.219032 6.383896 7.831049 10.050953 3.485432 38 H 3.790808 2.022645 4.123562 9.719067 1.926988 39 H 5.191959 3.546489 4.890357 11.396049 2.708411 40 H 7.568954 5.763619 5.188131 15.011830 4.704352 41 H 7.498664 5.171947 5.591872 13.846718 4.699460 42 H 6.387752 3.221642 2.148695 13.043386 3.915944 43 H 3.348770 7.282143 8.627451 7.722168 5.747027 44 H 7.240188 2.096561 2.144317 12.328379 4.891199 45 H 4.095041 8.302665 9.955794 5.620065 7.044268 46 H 2.439312 6.070734 8.223505 5.636788 4.841431 47 H 5.828648 9.780423 11.619115 3.483949 8.844193 48 H 4.828814 7.990405 10.192890 3.483507 7.232050 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053863 0.000000 15 C 1.500173 2.876680 3.848340 2.482303 0.000000 16 C 3.166209 3.065172 1.390071 3.838186 4.484125 17 C 3.538681 3.648950 1.392209 3.573292 4.871562 18 C 3.660040 4.401535 5.861304 4.259335 2.213818 19 C 4.436958 4.368954 2.443201 4.849395 5.816469 20 C 4.712738 4.803816 2.431764 4.633089 6.126479 21 C 4.793300 2.523224 3.432251 5.994417 5.377194 22 C 3.901908 4.474050 6.137321 4.769763 2.429245 23 C 5.049990 5.066194 2.783843 5.155506 6.497266 24 C 4.920034 5.545516 6.994398 5.290148 3.574139 25 C 5.581892 3.464105 3.998205 6.491666 6.157275 26 C 6.148228 6.642084 8.275882 6.582603 4.716052 27 C 5.194219 5.858374 7.019201 5.293094 4.109438 28 C 7.334991 7.787917 9.378133 7.641118 5.960170 29 C 6.552634 7.128909 8.285221 6.557602 5.491144 30 C 7.512738 8.005025 9.386604 7.634154 6.288138 31 C 8.884451 9.334659 10.684519 8.932031 7.696548 32 H 1.090399 2.801875 2.632337 2.152491 2.108865 33 H 2.847038 1.088493 3.444001 4.169691 2.625814 34 H 2.715828 1.085470 2.893233 4.193722 3.015680 35 H 2.153325 4.161708 3.516792 1.086999 2.720664 36 H 2.163783 4.222155 2.678454 1.088682 3.432408 37 H 2.157582 4.687469 3.994210 1.088447 2.727139 38 H 3.217930 2.428216 2.676499 3.756507 3.736838 39 H 3.718749 3.897132 2.125242 3.561654 4.885982 40 H 5.153797 5.039873 3.415774 5.639962 6.466159 41 H 5.587939 5.716722 3.414003 5.323909 6.974931 42 H 4.944823 2.859055 3.758608 6.230486 5.517235 43 H 4.933333 5.330108 7.130684 5.814601 3.485154 44 H 6.436050 4.443752 4.779769 7.212174 7.011275 45 H 6.334667 6.772690 8.533197 6.911512 4.843301 46 H 4.540587 5.304058 6.188314 4.506086 3.702656 47 H 8.272255 8.666192 10.353233 8.624321 6.853509 48 H 7.012700 7.594221 8.542576 6.864648 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619219 6.743742 0.000000 19 C 1.380356 2.780337 7.973495 0.000000 20 C 2.749484 1.388180 8.081501 2.420999 0.000000 21 C 3.411189 4.181961 6.837494 4.138590 4.803800 22 C 6.632011 7.218706 1.368586 7.986014 8.492541 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888508 7.715622 1.466493 9.231795 9.083896 25 C 4.525961 4.134928 7.348157 5.119649 4.765483 26 C 9.090201 9.062559 2.502832 10.451141 10.430096 27 C 8.093169 7.501521 2.474532 9.380386 8.865614 28 C 10.282695 10.052190 3.768504 11.633549 11.429611 29 C 9.409105 8.664341 3.750663 10.677780 10.015430 30 C 10.430340 9.878527 4.258800 11.741202 11.246249 31 C 11.773288 11.093262 5.685438 13.068099 12.448806 32 H 2.762546 3.831383 4.305309 3.980935 4.797674 33 H 4.117855 4.453413 3.632044 5.440120 5.703948 34 H 2.948166 4.200641 4.652265 4.234415 5.202572 35 H 4.557073 3.782174 4.045580 5.572166 4.940087 36 H 3.380205 2.937132 5.318559 4.155152 3.786872 37 H 4.559449 4.569074 4.300678 5.512995 5.517434 38 H 3.949047 2.841757 4.896185 4.994366 4.150330 39 H 3.343374 1.079620 6.517728 3.859914 2.142392 40 H 2.146494 3.859172 8.638278 1.078888 3.402966 41 H 3.828962 2.159402 8.837531 3.391557 1.079593 42 H 3.353964 4.695483 7.066803 4.018122 5.210587 43 H 7.544375 8.250336 2.210335 8.890072 9.512601 44 H 5.393437 4.647774 8.085991 5.858486 5.159872 45 H 9.205919 9.448179 2.733118 10.573915 10.793917 46 H 7.340209 6.554563 2.660497 8.578714 7.902875 47 H 11.206791 11.074429 4.640827 12.568422 12.452209 48 H 9.752086 8.752558 4.615230 10.962300 10.065328 21 22 23 24 25 21 C 0.000000 22 C 6.794867 0.000000 23 C 4.761393 8.801253 0.000000 24 C 7.897754 2.531738 9.738487 0.000000 25 C 2.087250 7.657524 5.201908 8.123942 0.000000 26 C 8.912077 3.017553 11.033371 1.399133 9.211153 27 C 8.144824 3.765025 9.693205 1.398743 8.035590 28 C 9.995959 4.397305 12.130003 2.417581 10.092700 29 C 9.316001 4.943854 10.919497 2.418359 9.028022 30 C 10.183266 5.202022 12.082833 2.792498 10.012886 31 C 11.438763 6.605202 13.347834 4.219155 11.126530 32 H 4.767293 4.221141 4.829880 5.677535 5.908266 33 H 3.238137 3.781277 6.088227 4.663607 3.880105 34 H 2.642262 4.407060 5.187303 5.938905 4.126775 35 H 6.316348 4.846943 5.700838 4.826867 6.494386 36 H 5.972322 5.788619 4.296136 6.344576 6.424867 37 H 6.863765 4.692649 5.909353 5.329419 7.510091 38 H 3.744352 5.590720 5.039705 5.600774 3.221234 39 H 4.667691 7.183080 3.362910 7.319391 4.212408 40 H 4.590466 8.503295 2.156441 9.960131 5.817965 41 H 5.634729 9.354095 2.137071 9.741044 5.273031 42 H 1.077113 6.822949 4.896172 8.239811 3.143660 43 H 7.510852 1.076284 9.768634 2.937797 8.441418 44 H 3.128142 8.504655 5.726859 8.733896 1.077067 45 H 8.999139 2.718878 11.276389 2.156665 9.516342 46 H 7.569933 4.027599 8.793612 2.139527 7.358934 47 H 10.826057 5.055032 13.115514 3.397024 10.980470 48 H 9.690913 5.882258 11.071065 3.398115 9.190879 26 27 28 29 30 26 C 0.000000 27 C 2.409107 0.000000 28 C 1.381122 2.782177 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426658 32 H 6.798884 6.118556 8.060095 7.492985 8.367610 33 H 5.703078 5.019561 6.813421 6.250720 7.054014 34 H 6.926605 6.458901 8.164651 7.770911 8.541780 35 H 6.179470 4.576017 7.105026 5.757877 6.928358 36 H 7.654737 6.269185 8.695733 7.498871 8.631319 37 H 6.517812 5.458060 7.591100 6.698845 7.673533 38 H 6.893563 5.307857 7.760142 6.386368 7.542530 39 H 8.694932 6.927752 9.576777 7.998566 9.270912 40 H 11.122744 10.214118 12.353520 11.538800 12.548568 41 H 11.112801 9.389677 12.037526 10.459785 11.744323 42 H 9.189215 8.640716 10.351910 9.866931 10.664755 43 H 2.907823 4.307813 4.240815 5.305467 5.281129 44 H 9.823892 8.506200 10.604149 9.391060 10.408765 45 H 1.080614 3.394026 2.125300 3.863584 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764338 0.000000 33 H 8.372387 3.318444 0.000000 34 H 9.911855 2.561012 1.772582 0.000000 35 H 8.163806 3.051389 4.246993 4.686942 0.000000 36 H 9.900554 2.502253 4.720190 4.512598 1.770709 37 H 8.970828 2.478026 4.895068 4.821553 1.768282 38 H 8.715563 4.021781 2.545518 3.482429 3.454949 39 H 10.417527 4.279221 4.488034 4.651782 3.449023 40 H 13.901897 4.516220 6.118420 4.701563 6.455062 41 H 12.882400 5.766753 6.551515 6.203973 5.486513 42 H 11.966193 4.685981 3.630048 2.540458 6.708432 43 H 6.613989 5.154436 4.596493 5.166917 5.905075 44 H 11.435220 6.842523 4.767329 5.174756 7.103100 45 H 4.570224 6.834372 5.857797 6.893495 6.666044 46 H 4.584428 5.546683 4.583342 6.002913 3.685551 47 H 2.667837 8.937476 7.673747 8.976910 8.132706 48 H 2.667356 8.015642 6.771134 8.334044 5.953176 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935830 4.793016 0.000000 39 H 3.063021 4.609916 2.380271 0.000000 40 H 4.976336 6.180871 5.966167 4.938723 0.000000 41 H 4.437155 6.202115 4.704956 2.493162 4.286208 42 H 6.206780 6.988927 4.556946 5.337468 4.234658 43 H 6.830251 5.665615 6.565831 8.234525 9.341567 44 H 7.102228 8.264601 3.738047 4.568017 6.585550 45 H 7.990428 6.770965 7.381343 9.192146 11.158489 46 H 5.410940 4.801545 4.454124 5.926707 9.462266 47 H 9.691106 8.522432 8.767301 10.625006 13.251765 48 H 7.718627 7.074531 6.512811 7.983284 11.878984 41 42 43 44 45 41 H 0.000000 42 H 6.127756 0.000000 43 H 10.392976 7.469445 0.000000 44 H 5.467084 4.156406 9.292242 0.000000 45 H 11.550024 9.157067 2.243621 10.206149 0.000000 46 H 8.379785 8.124902 4.776829 7.802202 4.282163 47 H 13.082071 11.137202 4.688184 11.499476 2.448149 48 H 10.403669 10.326748 6.323733 9.446058 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901098 0.0620183 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3312263403 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2914108589 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1106. Iteration 1 A*A^-1 deviation from orthogonality is 3.93D-15 for 1612 988. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 914. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3324 2917. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000653 -0.000003264 -0.000002004 2 9 0.000000388 -0.000003305 -0.000000864 3 9 0.000000099 0.000000047 -0.000000539 4 8 -0.000000208 0.000001365 0.000000625 5 7 -0.000000651 -0.000001713 0.000003111 6 7 0.000000262 0.000000149 -0.000001421 7 7 -0.000000737 -0.000000264 0.000003906 8 7 -0.000000857 -0.000002259 0.000005127 9 7 -0.000000396 0.000004781 0.000000372 10 6 0.000000001 -0.000000298 0.000000019 11 6 0.000000409 -0.000000602 -0.000001859 12 6 -0.000000180 -0.000001779 0.000001326 13 6 -0.000000004 -0.000000228 -0.000000047 14 6 0.000000593 0.000001008 -0.000003100 15 6 0.000000510 -0.000001039 -0.000001722 16 6 0.000000178 -0.000001714 -0.000000600 17 6 -0.000000079 0.000001420 0.000000186 18 6 0.000000229 -0.000000698 -0.000001350 19 6 0.000000348 -0.000001656 -0.000000688 20 6 -0.000000153 0.000001522 -0.000000014 21 6 -0.000000534 -0.000002863 0.000003593 22 6 0.000000503 -0.000002512 -0.000001595 23 6 0.000000092 -0.000000043 -0.000000318 24 6 0.000000177 0.000000483 -0.000001012 25 6 -0.000001203 -0.000000402 0.000005187 26 6 0.000000317 -0.000000221 -0.000000966 27 6 0.000000011 0.000002339 -0.000000687 28 6 0.000000114 0.000000903 -0.000000784 29 6 -0.000000086 0.000003427 -0.000000165 30 6 -0.000000115 0.000002723 -0.000000324 31 6 -0.000000401 0.000003805 0.000000148 32 1 0.000000628 -0.000001801 -0.000002374 33 1 -0.000000226 -0.000001630 0.000001650 34 1 0.000000050 -0.000003152 0.000000770 35 1 0.000000403 0.000002199 -0.000002581 36 1 0.000000592 0.000001342 -0.000003180 37 1 0.000000893 0.000000727 -0.000004417 38 1 -0.000000505 0.000001439 0.000001897 39 1 -0.000000260 0.000002619 0.000000447 40 1 0.000000414 -0.000002879 -0.000001033 41 1 -0.000000238 0.000002788 0.000000220 42 1 -0.000000347 -0.000004146 0.000003016 43 1 0.000000592 -0.000003423 -0.000001680 44 1 -0.000001339 0.000000449 0.000006190 45 1 0.000000383 -0.000001643 -0.000001327 46 1 -0.000000085 0.000002848 -0.000000540 47 1 0.000000116 0.000000316 -0.000000703 48 1 -0.000000353 0.000004836 0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006190 RMS 0.000001818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000026 Search for a local minimum. Step number 111 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 111 DE= 2.18D-11 DEPred=-7.19D-12 R=-3.03D+00 Trust test=-3.03D+00 RLast= 1.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00083 0.00272 0.00346 0.00396 0.00647 Eigenvalues --- 0.00819 0.00970 0.01273 0.01459 0.01599 Eigenvalues --- 0.01772 0.01878 0.01968 0.02122 0.02127 Eigenvalues --- 0.02178 0.02181 0.02195 0.02229 0.02234 Eigenvalues --- 0.02243 0.02248 0.02256 0.02285 0.02291 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02477 Eigenvalues --- 0.02537 0.02595 0.03155 0.03494 0.04024 Eigenvalues --- 0.04939 0.05234 0.05265 0.05379 0.05618 Eigenvalues --- 0.05678 0.05747 0.06033 0.06602 0.06713 Eigenvalues --- 0.07669 0.08269 0.08409 0.09335 0.12575 Eigenvalues --- 0.14723 0.15341 0.15590 0.15990 0.15997 Eigenvalues --- 0.16001 0.16003 0.16014 0.16015 0.16017 Eigenvalues --- 0.16045 0.16068 0.16107 0.16579 0.17323 Eigenvalues --- 0.18221 0.20079 0.20531 0.21887 0.22217 Eigenvalues --- 0.22551 0.22886 0.23118 0.24000 0.24054 Eigenvalues --- 0.24302 0.24410 0.24734 0.24973 0.25057 Eigenvalues --- 0.25170 0.25821 0.26786 0.27186 0.27880 Eigenvalues --- 0.28730 0.29507 0.30142 0.30592 0.32461 Eigenvalues --- 0.32632 0.33277 0.33924 0.34709 0.34963 Eigenvalues --- 0.35006 0.35050 0.35305 0.35577 0.35925 Eigenvalues --- 0.35939 0.35966 0.35997 0.36034 0.36077 Eigenvalues --- 0.36152 0.36356 0.36473 0.36540 0.36886 Eigenvalues --- 0.37337 0.41339 0.41834 0.42658 0.43058 Eigenvalues --- 0.43616 0.44591 0.45668 0.46413 0.46922 Eigenvalues --- 0.47069 0.47548 0.48014 0.48211 0.48370 Eigenvalues --- 0.48617 0.49601 0.50187 0.51044 0.52935 Eigenvalues --- 0.53520 0.53797 0.55988 0.57154 0.62261 Eigenvalues --- 0.65195 0.66506 1.28996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-5.15991072D-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= 8.31185020D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000825 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 -0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 -0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 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0.00000 0.00000 0.00000 0.00000 0.00057 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.051796D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747130 -1.563775 2.599356 2 9 0 -3.557642 -0.956607 1.729435 3 9 0 -6.923131 -0.957278 -1.513398 4 8 0 -0.782901 0.324078 -1.209765 5 7 0 -2.191439 1.985877 0.816332 6 7 0 1.565465 -1.040963 0.233174 7 7 0 -1.983723 2.729467 -0.291377 8 7 0 -3.807494 3.454278 0.812047 9 7 0 8.668223 0.759178 -1.745507 10 6 0 -1.504156 -0.181157 -0.113050 11 6 0 -0.862872 -1.542498 0.272663 12 6 0 -1.381596 0.814057 1.060317 13 6 0 -2.968661 -0.393866 -0.487143 14 6 0 -0.774671 -2.470221 -0.935754 15 6 0 0.493707 -1.360426 0.886717 16 6 0 -3.929640 -0.773776 0.442634 17 6 0 -3.407233 -0.212319 -1.795937 18 6 0 2.658686 -0.932245 1.061402 19 6 0 -5.260513 -0.969848 0.133254 20 6 0 -4.733910 -0.398513 -2.159671 21 6 0 -3.287257 2.421200 1.450454 22 6 0 2.399403 -1.179316 2.382294 23 6 0 -5.637025 -0.774498 -1.183371 24 6 0 3.956219 -0.572928 0.480107 25 6 0 -2.977912 3.597056 -0.246096 26 6 0 5.120896 -0.526549 1.254024 27 6 0 4.038264 -0.268015 -0.882530 28 6 0 6.333166 -0.183616 0.688077 29 6 0 5.245817 0.075532 -1.460228 30 6 0 6.401970 0.119890 -0.675900 31 6 0 7.652154 0.472736 -1.265722 32 1 0 -1.515930 -1.984385 1.025805 33 1 0 -0.339402 1.116157 1.146250 34 1 0 -1.705980 0.376736 1.999344 35 1 0 -0.102078 -2.047201 -1.677536 36 1 0 -1.756508 -2.606824 -1.385825 37 1 0 -0.393722 -3.443812 -0.632910 38 1 0 -1.027706 1.259990 -1.300221 39 1 0 -2.679606 0.076280 -2.539474 40 1 0 -5.971673 -1.260256 0.890824 41 1 0 -5.066797 -0.256804 -3.176837 42 1 0 -3.654533 1.967376 2.355620 43 1 0 3.074140 -1.158215 3.220549 44 1 0 -3.100046 4.356489 -1.000032 45 1 0 5.085400 -0.764434 2.307531 46 1 0 3.139016 -0.303890 -1.478815 47 1 0 7.227488 -0.151438 1.293071 48 1 0 5.300212 0.310115 -2.513403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433562 0.000000 3 F 8.724419 4.673594 0.000000 4 O 4.518229 4.240075 6.279847 0.000000 5 N 4.941093 3.370234 6.039760 2.975000 0.000000 6 N 2.557699 5.337802 8.666820 3.075749 4.859646 7 N 5.851993 4.488657 6.283564 2.841004 1.350219 8 N 7.008561 4.512198 5.880196 4.799378 2.183541 9 N 9.328326 12.825401 15.687269 9.476291 11.224976 10 C 3.786433 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118852 6.345016 2.384973 3.809212 12 C 3.543191 2.884119 6.361623 2.398289 1.445177 13 C 4.970137 2.361524 4.124132 2.411467 2.822463 14 C 3.954052 4.139950 6.358162 2.807714 4.993380 15 C 1.743189 4.157724 7.805931 2.976998 4.291003 16 C 5.210348 1.351913 3.580603 3.719902 3.282785 17 C 6.197077 3.606222 3.605042 2.741977 3.624110 18 C 2.533413 6.252167 9.921766 4.310577 5.665617 19 C 6.521210 2.334039 2.340068 4.850459 4.315335 20 C 7.351733 4.101246 2.350015 4.127339 4.583238 21 C 5.785869 3.400076 5.780840 4.212657 1.338818 22 C 1.710243 5.996850 10.106204 5.028931 5.791935 23 C 7.462534 3.583495 1.340296 4.976956 4.846705 24 C 3.971303 7.626672 11.067160 5.110728 6.667401 25 C 6.971852 4.997465 6.157334 4.056984 2.084033 26 C 4.692077 8.702183 12.365384 6.453576 7.744295 27 C 4.963274 8.061904 11.001147 4.868397 6.839252 28 C 6.063138 9.975471 13.460106 7.382275 8.797275 29 C 6.277399 9.420198 12.212813 6.039035 8.009052 30 C 6.748278 10.302347 13.394775 7.207571 8.919381 31 C 8.171020 11.690745 14.647362 8.436551 10.174521 32 H 2.788264 2.391654 6.061380 3.296075 4.032762 33 H 3.236373 3.872147 7.397184 2.524854 2.072510 34 H 3.184863 2.297674 6.429433 3.339645 2.055364 35 H 4.387102 4.973708 6.909532 2.511035 5.181750 36 H 4.820563 3.958806 5.425059 3.093396 5.111904 37 H 3.909428 4.666610 7.042108 3.831608 5.900306 38 H 5.131315 4.526885 6.302202 0.971618 2.522099 39 H 6.390609 4.478994 4.486488 2.329597 3.891826 40 H 6.939274 2.573523 2.603335 5.817727 4.983282 41 H 8.299056 5.180616 2.589144 4.749585 5.407652 42 H 5.648280 2.991850 5.848643 4.864017 2.123768 43 H 2.442404 6.800338 11.063275 6.058189 6.587253 44 H 7.925016 5.990690 6.566250 4.655479 3.121625 45 H 4.420939 8.664485 12.603233 6.927712 7.920876 46 H 4.892842 7.454135 10.083397 3.980975 6.238949 47 H 6.759891 10.823943 14.448725 8.405751 9.670139 48 H 7.098052 9.902921 12.329493 6.221249 8.367805 6 7 8 9 10 6 N 0.000000 7 N 5.204616 0.000000 8 N 7.029293 2.251451 0.000000 9 N 7.589787 10.929798 13.017225 0.000000 10 C 3.206511 2.955252 4.401994 10.345359 0.000000 11 C 2.479903 4.452430 5.824903 10.010620 1.553470 12 C 3.579166 2.420420 3.594076 10.434296 1.543458 13 C 4.636365 3.280798 4.147258 11.761380 1.526422 14 C 2.980840 5.377154 6.881316 10.012640 2.539450 15 C 1.295314 4.924712 6.456568 8.845566 2.526196 16 C 5.505582 4.074074 4.245918 12.878046 2.557920 17 C 5.434305 3.597803 4.517269 12.114578 2.540626 18 C 1.375832 6.065485 7.817624 6.845012 4.390072 19 C 6.827079 4.960100 4.705838 14.160825 3.846155 20 C 6.769090 4.564900 4.953115 13.458416 3.829779 21 C 6.084180 2.197318 1.321159 12.486392 3.520831 22 C 2.309396 6.452821 7.903255 7.752071 4.739287 23 C 7.345302 5.140043 5.021098 14.398204 4.310249 24 C 2.448619 6.839876 8.752360 5.378740 5.506452 25 C 6.510238 1.320293 1.352130 12.080325 4.057654 26 C 3.734682 7.966525 9.785626 4.820146 6.773441 27 C 2.820812 6.752680 8.847766 4.820413 5.596255 28 C 4.865487 8.866568 10.774165 3.501954 7.878162 29 C 4.202280 7.789469 9.926811 3.501660 6.887882 30 C 5.056261 8.790768 10.842752 2.586243 7.931851 31 C 6.448703 9.944462 12.022073 1.159586 9.251716 32 H 3.318629 4.916726 5.905591 10.905241 2.132782 33 H 3.019171 2.715387 4.195969 9.467154 2.150700 34 H 3.978891 3.295434 3.911176 11.036044 2.194125 35 H 2.728374 5.317761 7.084801 9.208614 2.809904 36 H 4.013550 5.452105 6.765659 10.960582 2.750909 37 H 3.219037 6.383895 7.831052 10.050962 3.485432 38 H 3.790807 2.022646 4.123565 9.719061 1.926988 39 H 5.191959 3.546491 4.890368 11.396051 2.708411 40 H 7.568953 5.763613 5.188132 15.011826 4.704352 41 H 7.498665 5.171948 5.591884 13.846722 4.699460 42 H 6.387742 3.221642 2.148695 13.043362 3.915947 43 H 3.348770 7.282148 8.627448 7.722168 5.747028 44 H 7.240184 2.096561 2.144317 12.328363 4.891199 45 H 4.095042 8.302660 9.955780 5.620065 7.044266 46 H 2.439312 6.070726 8.223494 5.636788 4.841428 47 H 5.828649 9.780414 11.619096 3.483948 8.844189 48 H 4.828814 7.990393 10.192874 3.483507 7.232045 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053865 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166210 3.065171 1.390071 3.838191 4.484124 17 C 3.538680 3.648951 1.392209 3.573292 4.871562 18 C 3.660040 4.401528 5.861303 4.259337 2.213818 19 C 4.436959 4.368954 2.443201 4.849399 5.816468 20 C 4.712737 4.803817 2.431764 4.633090 6.126478 21 C 4.793301 2.523224 3.432256 5.994420 5.377191 22 C 3.901908 4.474048 6.137321 4.769762 2.429245 23 C 5.049990 5.066194 2.783843 5.155509 6.497265 24 C 4.920034 5.545506 6.994397 5.290151 3.574139 25 C 5.581893 3.464106 3.998206 6.491668 6.157275 26 C 6.148228 6.642074 8.275880 6.582606 4.716052 27 C 5.194219 5.858363 7.019199 5.293098 4.109438 28 C 7.334992 7.787905 9.378131 7.641122 5.960170 29 C 6.552634 7.128896 8.285220 6.557607 5.491144 30 C 7.512739 8.005012 9.386602 7.634158 6.288138 31 C 8.884452 9.334645 10.684517 8.932036 7.696547 32 H 1.090399 2.801876 2.632335 2.152491 2.108865 33 H 2.847037 1.088493 3.444001 4.169689 2.625813 34 H 2.715827 1.085470 2.893234 4.193722 3.015675 35 H 2.153325 4.161707 3.516795 1.086999 2.720663 36 H 2.163783 4.222156 2.678456 1.088682 3.432408 37 H 2.157582 4.687468 3.994211 1.088447 2.727140 38 H 3.217930 2.428216 2.676498 3.756506 3.736840 39 H 3.718748 3.897133 2.125242 3.561652 4.885983 40 H 5.153798 5.039872 3.415774 5.639968 6.466158 41 H 5.587937 5.716724 3.414003 5.323909 6.974931 42 H 4.944824 2.859055 3.758615 6.230490 5.517231 43 H 4.933333 5.330107 7.130684 5.814600 3.485154 44 H 6.436051 4.443752 4.779769 7.212175 7.011276 45 H 6.334667 6.772681 8.533195 6.911515 4.843301 46 H 4.540587 5.304048 6.188313 4.506090 3.702656 47 H 8.272256 8.666180 10.353231 8.624324 6.853509 48 H 7.012700 7.594208 8.542575 6.864653 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619217 6.743742 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081501 2.420999 0.000000 21 C 3.411191 4.181970 6.837484 4.138594 4.803809 22 C 6.632008 7.218706 1.368586 7.986011 8.492541 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888505 7.715623 1.466493 9.231792 9.083897 25 C 4.525959 4.134932 7.348154 5.119647 4.765487 26 C 9.090197 9.062560 2.502832 10.451138 10.430097 27 C 8.093166 7.501522 2.474532 9.380385 8.865617 28 C 10.282691 10.052190 3.768504 11.633546 11.429612 29 C 9.409102 8.664343 3.750663 10.677779 10.015433 30 C 10.430337 9.878528 4.258800 11.741199 11.246250 31 C 11.773285 11.093263 5.685437 13.068097 12.448808 32 H 2.762546 3.831380 4.305309 3.980934 4.797671 33 H 4.117855 4.453414 3.632036 5.440120 5.703949 34 H 2.948167 4.200643 4.652255 4.234416 5.202574 35 H 4.557078 3.782177 4.045581 5.572172 4.940091 36 H 3.380212 2.937131 5.318560 4.155158 3.786872 37 H 4.559452 4.569073 4.300681 5.512999 5.517434 38 H 3.949046 2.841756 4.896187 4.994365 4.150329 39 H 3.343374 1.079620 6.517730 3.859914 2.142392 40 H 2.146494 3.859172 8.638275 1.078888 3.402966 41 H 3.828962 2.159402 8.837533 3.391557 1.079594 42 H 3.353970 4.695492 7.066791 4.018130 5.210598 43 H 7.544372 8.250337 2.210335 8.890068 9.512601 44 H 5.393434 4.647778 8.085989 5.858482 5.159875 45 H 9.205915 9.448179 2.733118 10.573910 10.793917 46 H 7.340208 6.554565 2.660497 8.578714 7.902878 47 H 11.206786 11.074429 4.640828 12.568418 12.452210 48 H 9.752084 8.752560 4.615230 10.962300 10.065332 21 22 23 24 25 21 C 0.000000 22 C 6.794861 0.000000 23 C 4.761400 8.801251 0.000000 24 C 7.897741 2.531739 9.738486 0.000000 25 C 2.087250 7.657525 5.201909 8.123934 0.000000 26 C 8.912062 3.017553 11.033370 1.399133 9.211144 27 C 8.144811 3.765025 9.693206 1.398743 8.035580 28 C 9.995941 4.397305 12.130002 2.417581 10.092688 29 C 9.315985 4.943854 10.919499 2.418359 9.028010 30 C 10.183248 5.202022 12.082833 2.792498 10.012872 31 C 11.438743 6.605202 13.347834 4.219155 11.126515 32 H 4.767295 4.221141 4.829877 5.677535 5.908266 33 H 3.238136 3.781277 6.088228 4.663595 3.880106 34 H 2.642262 4.407054 5.187304 5.938892 4.126775 35 H 6.316351 4.846942 5.700843 4.826870 6.494389 36 H 5.972327 5.788618 4.296140 6.344579 6.424869 37 H 6.863768 4.692648 5.909355 5.329424 7.510092 38 H 3.744354 5.590725 5.039704 5.600773 3.221236 39 H 4.667699 7.183082 3.362910 7.319393 4.212415 40 H 4.590468 8.503291 2.156440 9.960128 5.817961 41 H 5.634740 9.354096 2.137071 9.741046 5.273037 42 H 1.077113 6.822940 4.896183 8.239795 3.143660 43 H 7.510847 1.076284 9.768631 2.937797 8.441421 44 H 3.128142 8.504658 5.726858 8.733890 1.077067 45 H 8.999124 2.718878 11.276387 2.156665 9.516334 46 H 7.569921 4.027600 8.793614 2.139527 7.358926 47 H 10.826038 5.055032 13.115513 3.397024 10.980458 48 H 9.690896 5.882258 11.071068 3.398115 9.190866 26 27 28 29 30 26 C 0.000000 27 C 2.409107 0.000000 28 C 1.381122 2.782177 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798884 6.118557 8.060095 7.492985 8.367611 33 H 5.703066 5.019546 6.813406 6.250704 7.053997 34 H 6.926591 6.458888 8.164637 7.770897 8.541766 35 H 6.179473 4.576021 7.105029 5.757881 6.928362 36 H 7.654739 6.269188 8.695737 7.498875 8.631322 37 H 6.517818 5.458067 7.591107 6.698853 7.673542 38 H 6.893562 5.307854 7.760140 6.386363 7.542526 39 H 8.694934 6.927755 9.576780 7.998569 9.270914 40 H 11.122740 10.214116 12.353515 11.538798 12.548565 41 H 11.112803 9.389681 12.037528 10.459790 11.744327 42 H 9.189196 8.640700 10.351889 9.866913 10.664734 43 H 2.907823 4.307813 4.240815 5.305467 5.281129 44 H 9.823885 8.506192 10.604139 9.391049 10.408753 45 H 1.080614 3.394026 2.125301 3.863584 3.378793 46 H 3.383169 1.079579 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764338 0.000000 33 H 8.372370 3.318446 0.000000 34 H 9.911839 2.561013 1.772582 0.000000 35 H 8.163810 3.051389 4.246990 4.686941 0.000000 36 H 9.900558 2.502253 4.720189 4.512599 1.770709 37 H 8.970838 2.478026 4.895066 4.821552 1.768282 38 H 8.715558 4.021781 2.545519 3.482430 3.454949 39 H 10.417529 4.279217 4.488035 4.651784 3.449024 40 H 13.901893 4.516219 6.118420 4.701563 6.455068 41 H 12.882404 5.766749 6.551516 6.203975 5.486517 42 H 11.966170 4.685983 3.630046 2.540457 6.708436 43 H 6.613988 5.154435 4.596495 5.166911 5.905074 44 H 11.435206 6.842523 4.767329 5.174756 7.103103 45 H 4.570224 6.834373 5.857788 6.893482 6.666046 46 H 4.584428 5.546683 4.583327 6.002901 3.685554 47 H 2.667837 8.937476 7.673734 8.976895 8.132709 48 H 2.667356 8.015642 6.771116 8.334030 5.953180 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935827 4.793015 0.000000 39 H 3.063015 4.609913 2.380272 0.000000 40 H 4.976344 6.180875 5.966165 4.938723 0.000000 41 H 4.437153 6.202114 4.704956 2.493162 4.286208 42 H 6.206788 6.988930 4.556948 5.337478 4.234664 43 H 6.830250 5.665613 6.565838 8.234528 9.341562 44 H 7.102229 8.264603 3.738049 4.568024 6.585545 45 H 7.990431 6.770970 7.381344 9.192148 11.158484 46 H 5.410943 4.801552 4.454120 5.926710 9.462266 47 H 9.691109 8.522439 8.767299 10.625008 13.251760 48 H 7.718631 7.074540 6.512805 7.983287 11.878983 41 42 43 44 45 41 H 0.000000 42 H 6.127768 0.000000 43 H 10.392976 7.469435 0.000000 44 H 5.467089 4.156406 9.292247 0.000000 45 H 11.550025 9.157048 2.243620 10.206143 0.000000 46 H 8.379789 8.124890 4.776830 7.802196 4.282163 47 H 13.082073 11.137179 4.688184 11.499465 2.448149 48 H 10.403674 10.326730 6.323733 9.446046 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901096 0.0620183 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3313854014 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2915699246 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1859. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3570 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1859. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1295 811. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 2 cycles NFock= 2 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 0.000000635 -0.000003240 -0.000002008 2 9 0.000000400 -0.000003327 -0.000000859 3 9 0.000000094 0.000000042 -0.000000545 4 8 -0.000000214 0.000001392 0.000000621 5 7 -0.000000592 -0.000001763 0.000003126 6 7 0.000000295 0.000000091 -0.000001362 7 7 -0.000000697 -0.000000138 0.000003848 8 7 -0.000000858 -0.000002297 0.000005060 9 7 -0.000000414 0.000004763 0.000000381 10 6 -0.000000004 -0.000000277 -0.000000013 11 6 0.000000435 -0.000000640 -0.000001837 12 6 -0.000000146 -0.000001828 0.000001301 13 6 0.000000041 -0.000000202 -0.000000083 14 6 0.000000586 0.000001022 -0.000003091 15 6 0.000000469 -0.000001026 -0.000001739 16 6 0.000000202 -0.000001716 -0.000000518 17 6 -0.000000103 0.000001433 0.000000138 18 6 0.000000296 -0.000000654 -0.000001360 19 6 0.000000287 -0.000001675 -0.000000709 20 6 -0.000000149 0.000001528 -0.000000002 21 6 -0.000000643 -0.000002776 0.000003561 22 6 0.000000525 -0.000002499 -0.000001648 23 6 0.000000116 -0.000000039 -0.000000348 24 6 0.000000157 0.000000470 -0.000000986 25 6 -0.000001205 -0.000000449 0.000005256 26 6 0.000000268 -0.000000216 -0.000000992 27 6 -0.000000014 0.000002326 -0.000000634 28 6 0.000000090 0.000000883 -0.000000724 29 6 -0.000000133 0.000003420 -0.000000192 30 6 -0.000000147 0.000002702 -0.000000301 31 6 -0.000000267 0.000003854 0.000000080 32 1 0.000000621 -0.000001811 -0.000002372 33 1 -0.000000222 -0.000001628 0.000001645 34 1 0.000000030 -0.000003159 0.000000809 35 1 0.000000404 0.000002200 -0.000002582 36 1 0.000000580 0.000001341 -0.000003187 37 1 0.000000890 0.000000728 -0.000004418 38 1 -0.000000507 0.000001435 0.000001905 39 1 -0.000000267 0.000002630 0.000000463 40 1 0.000000415 -0.000002891 -0.000001024 41 1 -0.000000233 0.000002794 0.000000242 42 1 -0.000000371 -0.000004179 0.000003058 43 1 0.000000590 -0.000003420 -0.000001679 44 1 -0.000001331 0.000000430 0.000006211 45 1 0.000000385 -0.000001636 -0.000001328 46 1 -0.000000077 0.000002849 -0.000000541 47 1 0.000000127 0.000000319 -0.000000701 48 1 -0.000000346 0.000004833 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006211 RMS 0.000001818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000025 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 112 DE= -3.64D-12 DEPred=-1.05D-12 R= 3.46D+00 Trust test= 3.46D+00 RLast= 2.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00087 0.00220 0.00340 0.00384 0.00647 Eigenvalues --- 0.00820 0.00977 0.01328 0.01468 0.01598 Eigenvalues --- 0.01783 0.01876 0.01966 0.02122 0.02127 Eigenvalues --- 0.02176 0.02181 0.02196 0.02230 0.02234 Eigenvalues --- 0.02243 0.02248 0.02256 0.02285 0.02291 Eigenvalues --- 0.02301 0.02316 0.02320 0.02333 0.02486 Eigenvalues --- 0.02538 0.02589 0.03152 0.03488 0.04022 Eigenvalues --- 0.04939 0.05215 0.05250 0.05401 0.05625 Eigenvalues --- 0.05675 0.05746 0.06031 0.06617 0.06746 Eigenvalues --- 0.07696 0.08296 0.08471 0.09323 0.12632 Eigenvalues --- 0.14644 0.15351 0.15606 0.15990 0.15997 Eigenvalues --- 0.16001 0.16003 0.16010 0.16016 0.16023 Eigenvalues --- 0.16037 0.16083 0.16101 0.16640 0.17330 Eigenvalues --- 0.18143 0.20005 0.20563 0.21846 0.22281 Eigenvalues --- 0.22499 0.22828 0.23255 0.23962 0.24123 Eigenvalues --- 0.24284 0.24411 0.24734 0.24972 0.25057 Eigenvalues --- 0.25161 0.25848 0.26878 0.27141 0.27861 Eigenvalues --- 0.28697 0.29505 0.30194 0.30570 0.32427 Eigenvalues --- 0.32583 0.33321 0.33912 0.34714 0.34967 Eigenvalues --- 0.35006 0.35063 0.35307 0.35579 0.35925 Eigenvalues --- 0.35945 0.35958 0.35996 0.36024 0.36081 Eigenvalues --- 0.36159 0.36375 0.36472 0.36566 0.36994 Eigenvalues --- 0.37387 0.41579 0.41868 0.42718 0.43067 Eigenvalues --- 0.43608 0.44615 0.45527 0.46413 0.46986 Eigenvalues --- 0.47187 0.47562 0.47984 0.48245 0.48364 Eigenvalues --- 0.48736 0.49792 0.50240 0.51170 0.52821 Eigenvalues --- 0.53567 0.53724 0.56075 0.57155 0.62277 Eigenvalues --- 0.65221 0.66505 1.28943 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.41516795D-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= 8.65763642D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003839 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 -0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 -0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 -0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 -0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 -0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 -0.00000 0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 -0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 -0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 -0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 -0.00000 0.00000 0.00000 0.00000 1.86440 A3 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A4 1.91285 -0.00000 0.00000 -0.00000 -0.00000 1.91285 A5 2.26836 0.00000 0.00000 -0.00000 -0.00000 2.26836 A6 1.95327 0.00000 0.00000 0.00000 0.00000 1.95327 A7 1.79047 -0.00000 0.00000 -0.00000 -0.00000 1.79047 A8 1.79172 0.00000 0.00000 -0.00000 -0.00000 1.79172 A9 1.87204 0.00000 0.00000 -0.00000 -0.00000 1.87203 A10 1.89699 0.00000 0.00000 0.00000 0.00000 1.89699 A11 1.92939 0.00000 0.00000 0.00000 0.00000 1.92939 A12 1.92145 -0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91219 -0.00000 0.00000 0.00000 0.00000 1.91219 A14 1.93088 -0.00000 0.00000 -0.00000 -0.00000 1.93088 A15 1.93906 0.00000 0.00000 -0.00000 -0.00000 1.93906 A16 1.94826 0.00000 0.00000 -0.00000 -0.00000 1.94826 A17 1.85396 -0.00000 0.00000 0.00000 0.00000 1.85396 A18 1.92373 -0.00000 0.00000 -0.00000 -0.00000 1.92373 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.88394 0.00000 0.00000 0.00000 0.00000 1.88394 A21 1.92835 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2.07532 A40 2.04815 0.00000 0.00000 -0.00000 -0.00000 2.04814 A41 2.15969 0.00000 0.00000 -0.00000 -0.00000 2.15969 A42 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A43 2.06007 0.00000 0.00000 0.00000 0.00000 2.06007 A44 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A45 2.00006 -0.00000 0.00000 -0.00000 -0.00000 2.00006 A46 2.07577 -0.00000 0.00000 0.00000 0.00000 2.07577 A47 2.20735 0.00000 0.00000 -0.00000 -0.00000 2.20735 A48 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 A49 2.11342 -0.00000 0.00000 -0.00000 -0.00000 2.11342 A50 2.12580 -0.00000 0.00000 0.00000 0.00000 2.12580 A51 2.06677 -0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12228 0.00000 0.00000 -0.00000 -0.00000 2.12228 A53 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A54 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A55 2.14138 -0.00000 0.00000 -0.00000 -0.00000 2.14138 A56 2.21589 -0.00000 0.00000 -0.00000 -0.00000 2.21589 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10740 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09308 A78 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A79 2.10072 -0.00000 0.00000 -0.00000 -0.00000 2.10072 A80 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A81 2.09381 0.00000 0.00000 -0.00000 -0.00000 2.09381 A82 2.09419 -0.00000 0.00000 -0.00000 -0.00000 2.09419 A83 2.09518 -0.00000 0.00000 0.00000 0.00000 2.09518 A84 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 A85 3.14202 0.00000 0.00000 -0.00000 -0.00000 3.14202 D1 0.00568 0.00000 0.00000 0.00000 0.00000 0.00568 D2 -3.13061 -0.00000 0.00000 0.00000 0.00000 -3.13061 D3 -0.00497 -0.00000 0.00000 -0.00000 -0.00000 -0.00497 D4 3.13808 0.00000 0.00000 0.00000 0.00000 3.13808 D5 -2.89022 0.00000 0.00000 0.00001 0.00001 -2.89022 D6 -0.81325 0.00000 0.00000 0.00001 0.00001 -0.81324 D7 1.30911 -0.00000 0.00000 0.00001 0.00001 1.30911 D8 3.02681 -0.00000 0.00000 -0.00001 -0.00001 3.02681 D9 0.01442 -0.00000 0.00000 0.00000 0.00000 0.01442 D10 -1.01124 -0.00000 0.00000 -0.00001 -0.00001 -1.01125 D11 1.06463 -0.00000 0.00000 -0.00001 -0.00001 1.06462 D12 3.13166 -0.00000 0.00000 -0.00001 -0.00001 3.13165 D13 1.97132 -0.00000 0.00000 -0.00002 -0.00002 1.97130 D14 -2.23600 -0.00000 0.00000 -0.00002 -0.00002 -2.23602 D15 -0.16897 -0.00000 0.00000 -0.00002 -0.00002 -0.16898 D16 -0.02078 0.00000 0.00000 -0.00000 -0.00000 -0.02078 D17 3.12736 -0.00000 0.00000 0.00000 0.00000 3.12736 D18 -3.01615 0.00000 0.00000 0.00001 0.00001 -3.01615 D19 0.13199 0.00000 0.00000 0.00001 0.00001 0.13200 D20 -0.00466 0.00000 0.00000 -0.00000 -0.00000 -0.00466 D21 3.13141 0.00000 0.00000 -0.00000 -0.00000 3.13141 D22 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D23 -3.13929 -0.00000 0.00000 -0.00000 -0.00000 -3.13929 D24 -0.00381 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D25 3.13251 0.00000 0.00000 -0.00000 -0.00000 3.13251 D26 0.01703 -0.00000 0.00000 0.00000 0.00000 0.01703 D27 -3.13146 0.00000 0.00000 -0.00000 -0.00000 -3.13146 D28 -0.00810 0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D30 -0.92594 -0.00000 0.00000 -0.00001 -0.00001 -0.92595 D31 1.22906 -0.00000 0.00000 -0.00001 -0.00001 1.22905 D32 -3.00478 -0.00000 0.00000 -0.00001 -0.00001 -3.00479 D33 -2.98708 -0.00000 0.00000 -0.00001 -0.00001 -2.98709 D34 -0.83208 -0.00000 0.00000 -0.00001 -0.00001 -0.83210 D35 1.21726 -0.00000 0.00000 -0.00001 -0.00001 1.21725 D36 1.16892 -0.00000 0.00000 -0.00001 -0.00001 1.16891 D37 -2.95926 -0.00000 0.00000 -0.00001 -0.00001 -2.95927 D38 -0.90992 -0.00000 0.00000 -0.00001 -0.00001 -0.90993 D39 1.28790 0.00000 0.00000 -0.00000 -0.00000 1.28789 D40 -0.79426 -0.00000 0.00000 -0.00000 -0.00000 -0.79426 D41 -2.89843 -0.00000 0.00000 -0.00000 -0.00000 -2.89843 D42 -2.94960 0.00000 0.00000 -0.00000 -0.00000 -2.94960 D43 1.25144 0.00000 0.00000 -0.00000 -0.00000 1.25144 D44 -0.85273 0.00000 0.00000 -0.00000 -0.00000 -0.85274 D45 -0.83355 -0.00000 0.00000 -0.00000 -0.00000 -0.83355 D46 -2.91570 -0.00000 0.00000 -0.00000 -0.00000 -2.91571 D47 1.26331 -0.00000 0.00000 -0.00000 -0.00000 1.26331 D48 -3.04025 -0.00000 0.00000 -0.00001 -0.00001 -3.04025 D49 0.10093 -0.00000 0.00000 -0.00001 -0.00001 0.10092 D50 1.18350 -0.00000 0.00000 -0.00001 -0.00001 1.18349 D51 -1.95851 -0.00000 0.00000 -0.00001 -0.00001 -1.95852 D52 -0.93802 -0.00000 0.00000 -0.00001 -0.00001 -0.93803 D53 2.20316 -0.00000 0.00000 -0.00001 -0.00001 2.20315 D54 1.12637 0.00000 0.00000 -0.00000 -0.00000 1.12637 D55 -0.97306 0.00000 0.00000 -0.00000 -0.00000 -0.97307 D56 -3.06703 0.00000 0.00000 -0.00000 -0.00000 -3.06703 D57 -1.04260 -0.00000 0.00000 -0.00000 -0.00000 -1.04261 D58 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D59 1.04718 -0.00000 0.00000 -0.00000 -0.00000 1.04718 D60 -3.11349 -0.00000 0.00000 -0.00000 -0.00000 -3.11349 D61 1.07026 -0.00000 0.00000 -0.00000 -0.00000 1.07026 D62 -1.02370 -0.00000 0.00000 -0.00000 -0.00000 -1.02371 D63 1.84452 -0.00000 0.00000 -0.00003 -0.00003 1.84450 D64 -1.29116 -0.00000 0.00000 -0.00003 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-3.14060 D83 3.13587 -0.00000 0.00000 -0.00000 -0.00000 3.13587 D84 -0.00559 0.00000 0.00000 -0.00000 -0.00000 -0.00559 D85 0.00358 0.00000 0.00000 0.00000 0.00000 0.00358 D86 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13963 D87 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D88 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D89 -3.07205 0.00000 0.00000 -0.00002 -0.00002 -3.07207 D90 0.06923 -0.00000 0.00000 -0.00002 -0.00002 0.06921 D91 0.07137 -0.00000 0.00000 -0.00002 -0.00002 0.07135 D92 -3.07053 -0.00000 0.00000 -0.00002 -0.00002 -3.07055 D93 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D94 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D95 -0.00254 0.00000 0.00000 -0.00000 -0.00000 -0.00254 D96 3.13806 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D98 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D99 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13968 -0.00000 0.00000 -0.00000 -0.00000 -3.13968 D102 0.00714 -0.00000 0.00000 -0.00000 -0.00000 0.00713 D103 0.00222 -0.00000 0.00000 -0.00000 -0.00000 0.00222 D104 -3.13415 0.00000 0.00000 -0.00000 -0.00000 -3.13415 D105 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D106 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D107 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D108 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D109 -0.00167 -0.00000 0.00000 0.00000 0.00000 -0.00167 D110 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D111 3.13478 -0.00000 0.00000 0.00000 0.00000 3.13478 D112 -0.00398 -0.00000 0.00000 0.00000 0.00000 -0.00398 D113 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D114 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D115 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13902 -0.00000 0.00000 0.00000 0.00000 3.13902 D120 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 0.00000 0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-9.874591D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747135 -1.563723 2.599365 2 9 0 -3.557650 -0.956643 1.729423 3 9 0 -6.923116 -0.957297 -1.513434 4 8 0 -0.782900 0.324111 -1.209739 5 7 0 -2.191471 1.985878 0.816360 6 7 0 1.565473 -1.040954 0.233174 7 7 0 -1.983741 2.729485 -0.291336 8 7 0 -3.807548 3.454253 0.812056 9 7 0 8.668247 0.759099 -1.745536 10 6 0 -1.504160 -0.181142 -0.113036 11 6 0 -0.862865 -1.542481 0.272669 12 6 0 -1.381619 0.814062 1.060343 13 6 0 -2.968659 -0.393860 -0.487142 14 6 0 -0.774660 -2.470195 -0.935755 15 6 0 0.493714 -1.360403 0.886721 16 6 0 -3.929641 -0.773796 0.442622 17 6 0 -3.407225 -0.212295 -1.795935 18 6 0 2.658695 -0.932225 1.061401 19 6 0 -5.260509 -0.969878 0.133230 20 6 0 -4.733898 -0.398496 -2.159681 21 6 0 -3.287310 2.421175 1.450462 22 6 0 2.399409 -1.179272 2.382297 23 6 0 -5.637015 -0.774509 -1.183394 24 6 0 3.956230 -0.572927 0.480100 25 6 0 -2.977945 3.597058 -0.246066 26 6 0 5.120903 -0.526520 1.254021 27 6 0 4.038282 -0.268061 -0.882547 28 6 0 6.333176 -0.183608 0.688068 29 6 0 5.245838 0.075465 -1.460250 30 6 0 6.401987 0.119850 -0.675918 31 6 0 7.652175 0.472675 -1.265746 32 1 0 -1.515919 -1.984377 1.025809 33 1 0 -0.339430 1.116172 1.146289 34 1 0 -1.706010 0.376730 1.999361 35 1 0 -0.102072 -2.047165 -1.677535 36 1 0 -1.756497 -2.606804 -1.385823 37 1 0 -0.393701 -3.443784 -0.632918 38 1 0 -1.027708 1.260023 -1.300185 39 1 0 -2.679596 0.076325 -2.539463 40 1 0 -5.971671 -1.260307 0.890790 41 1 0 -5.066779 -0.256772 -3.176847 42 1 0 -3.654598 1.967334 2.355614 43 1 0 3.074146 -1.158160 3.220553 44 1 0 -3.100074 4.356499 -0.999994 45 1 0 5.085401 -0.764367 2.307537 46 1 0 3.139037 -0.303957 -1.478835 47 1 0 7.227495 -0.151408 1.293067 48 1 0 5.300239 0.310011 -2.513434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433567 0.000000 3 F 8.724426 4.673594 0.000000 4 O 4.518208 4.240076 6.279848 0.000000 5 N 4.941070 3.370246 6.039758 2.974999 0.000000 6 N 2.557699 5.337814 8.666820 3.075753 4.859675 7 N 5.851963 4.488674 6.283575 2.841005 1.350219 8 N 7.008544 4.512207 5.880173 4.799369 2.183541 9 N 9.328327 12.825430 15.687271 9.476310 11.225050 10 C 3.786420 2.865812 5.650541 1.406505 2.456042 11 C 2.829499 3.118846 6.345017 2.384973 3.809213 12 C 3.543169 2.884125 6.361621 2.398289 1.445177 13 C 4.970134 2.361524 4.124132 2.411467 2.822462 14 C 3.954064 4.139933 6.358151 2.807718 4.993380 15 C 1.743190 4.157730 7.805933 2.976991 4.291009 16 C 5.210351 1.351913 3.580603 3.719903 3.282791 17 C 6.197074 3.606222 3.605042 2.741977 3.624101 18 C 2.533414 6.252183 9.921768 4.310572 5.665640 19 C 6.521216 2.334039 2.340068 4.850459 4.315339 20 C 7.351734 4.101246 2.350015 4.127340 4.583229 21 C 5.785857 3.400082 5.780816 4.212650 1.338818 22 C 1.710243 5.996862 10.106209 5.028914 5.791935 23 C 7.462540 3.583495 1.340296 4.976956 4.846702 24 C 3.971304 7.626692 11.067162 5.110732 6.667441 25 C 6.971826 4.997480 6.157332 4.056978 2.084033 26 C 4.692077 8.702200 12.365386 6.453571 7.744321 27 C 4.963275 8.061930 11.001150 4.868420 6.839323 28 C 6.063137 9.975492 13.460107 7.382275 8.797314 29 C 6.277400 9.420226 12.212816 6.039061 8.009132 30 C 6.748278 10.302372 13.394777 7.207586 8.919444 31 C 8.171021 11.690772 14.647364 8.436569 10.174591 32 H 2.788268 2.391647 6.061388 3.296075 4.032761 33 H 3.236339 3.872150 7.397183 2.524855 2.072510 34 H 3.184852 2.297677 6.429428 3.339645 2.055364 35 H 4.387111 4.973693 6.909514 2.511038 5.181750 36 H 4.820572 3.958781 5.425045 3.093406 5.111901 37 H 3.909449 4.666594 7.042101 3.831610 5.900306 38 H 5.131286 4.526891 6.302208 0.971618 2.522096 39 H 6.390603 4.478995 4.486488 2.329597 3.891812 40 H 6.939283 2.573523 2.603335 5.817728 4.983289 41 H 8.299057 5.180616 2.589144 4.749586 5.407641 42 H 5.648277 2.991849 5.848607 4.864008 2.123768 43 H 2.442404 6.800352 11.063282 6.058169 6.587248 44 H 7.924988 5.990707 6.566254 4.655474 3.121625 45 H 4.420938 8.664498 12.603234 6.927696 7.920879 46 H 4.892845 7.454163 10.083401 3.981014 6.239037 47 H 6.759890 10.823962 14.448726 8.405747 9.670168 48 H 7.098053 9.902952 12.329496 6.221286 8.367901 6 7 8 9 10 6 N 0.000000 7 N 5.204637 0.000000 8 N 7.029321 2.251452 0.000000 9 N 7.589788 10.929866 13.017319 0.000000 10 C 3.206522 2.955256 4.401987 10.345383 0.000000 11 C 2.479902 4.452433 5.824898 10.010620 1.553471 12 C 3.579197 2.420419 3.594076 10.434356 1.543458 13 C 4.636371 3.280807 4.147243 11.761396 1.526422 14 C 2.980829 5.377158 6.881304 10.012620 2.539449 15 C 1.295314 4.924711 6.456573 8.845567 2.526196 16 C 5.505589 4.074089 4.245914 12.878065 2.557919 17 C 5.434306 3.597804 4.517239 12.114584 2.540626 18 C 1.375832 6.065495 7.817650 6.845012 4.390078 19 C 6.827084 4.960116 4.705829 14.160839 3.846155 20 C 6.769090 4.564903 4.953082 13.458418 3.829779 21 C 6.084212 2.197318 1.321158 12.486482 3.520824 22 C 2.309396 6.452806 7.903261 7.752071 4.739283 23 C 7.345304 5.140054 5.021075 14.398210 4.310249 24 C 2.448620 6.839904 8.752406 5.378741 5.506465 25 C 6.510260 1.320293 1.352130 12.080406 4.057651 26 C 3.734683 7.966534 9.785659 4.820146 6.773447 27 C 2.820813 6.752746 8.847845 4.820413 5.596281 28 C 4.865487 8.866592 10.774214 3.501953 7.878173 29 C 4.202281 7.789544 9.926902 3.501660 6.887910 30 C 5.056262 8.790822 10.842829 2.586243 7.931872 31 C 6.448704 9.944524 12.022160 1.159586 9.251739 32 H 3.318628 4.916729 5.905586 10.905239 2.132783 33 H 3.019209 2.715383 4.195972 9.467227 2.150701 34 H 3.978925 3.295434 3.911177 11.036107 2.194125 35 H 2.728365 5.317764 7.084788 9.208596 2.809903 36 H 4.013542 5.452112 6.765641 10.960564 2.750909 37 H 3.219017 6.383899 7.831042 10.050923 3.485432 38 H 3.790814 2.022646 4.123557 9.719094 1.926988 39 H 5.191960 3.546484 4.890332 11.396054 2.708411 40 H 7.568958 5.763632 5.188131 15.011843 4.704352 41 H 7.498664 5.171947 5.591844 13.846717 4.699460 42 H 6.387777 3.221642 2.148695 13.043457 3.915937 43 H 3.348770 7.282127 8.627452 7.722168 5.747022 44 H 7.240202 2.096561 2.144317 12.328442 4.891198 45 H 4.095043 8.302645 9.955791 5.620065 7.044263 46 H 2.439313 6.070814 8.223587 5.636788 4.841464 47 H 5.828650 9.780427 11.619137 3.483948 8.844196 48 H 4.828814 7.990491 10.192985 3.483507 7.232080 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524377 0.000000 14 C 1.526015 3.890906 3.053859 0.000000 15 C 1.500173 2.876685 3.848341 2.482303 0.000000 16 C 3.166207 3.065173 1.390071 3.838176 4.484127 17 C 3.538684 3.648946 1.392209 3.573293 4.871562 18 C 3.660040 4.401552 5.861308 4.259331 2.213818 19 C 4.436957 4.368955 2.443201 4.849384 5.816471 20 C 4.712740 4.803813 2.431764 4.633087 6.126480 21 C 4.793297 2.523224 3.432240 5.994409 5.377199 22 C 3.901908 4.474050 6.137321 4.769766 2.429245 23 C 5.049991 5.066192 2.783843 5.155499 6.497267 24 C 4.920034 5.545543 6.994405 5.290140 3.574140 25 C 5.581891 3.464105 3.998204 6.491664 6.157275 26 C 6.148228 6.642098 8.275884 6.582602 4.716052 27 C 5.194220 5.858425 7.019216 5.293074 4.109438 28 C 7.334992 7.787940 9.378138 7.641113 5.960171 29 C 6.552635 7.128963 8.285238 6.557581 5.491145 30 C 7.512739 8.005065 9.386615 7.634141 6.288139 31 C 8.884452 9.334703 10.684532 8.932016 7.696548 32 H 1.090399 2.801873 2.632341 2.152491 2.108865 33 H 2.847039 1.088493 3.444000 4.169695 2.625819 34 H 2.715829 1.085470 2.893232 4.193722 3.015689 35 H 2.153325 4.161711 3.516785 1.086999 2.720664 36 H 2.163783 4.222154 2.678448 1.088682 3.432407 37 H 2.157582 4.687470 3.994208 1.088447 2.727139 38 H 3.217930 2.428214 2.676502 3.756510 3.736832 39 H 3.718754 3.897127 2.125242 3.561661 4.885982 40 H 5.153794 5.039874 3.415774 5.639949 6.466161 41 H 5.587943 5.716718 3.414003 5.323911 6.974932 42 H 4.944819 2.859055 3.758592 6.230475 5.517243 43 H 4.933333 5.330105 7.130683 5.814605 3.485154 44 H 6.436050 4.443752 4.779770 7.212172 7.011274 45 H 6.334668 6.772687 8.533194 6.911519 4.843302 46 H 4.540588 5.304124 6.188335 4.506057 3.702657 47 H 8.272256 8.666207 10.353235 8.624320 6.853509 48 H 7.012700 7.594286 8.542598 6.864620 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619226 6.743741 0.000000 19 C 1.380356 2.780337 7.973500 0.000000 20 C 2.749484 1.388180 8.081501 2.420999 0.000000 21 C 3.411183 4.181941 6.837516 4.138581 4.803779 22 C 6.632015 7.218703 1.368586 7.986019 8.492541 23 C 2.357765 2.379759 8.595509 1.383266 1.382079 24 C 7.888517 7.715624 1.466494 9.231801 9.083897 25 C 4.525967 4.134918 7.348169 5.119655 4.765474 26 C 9.090206 9.062557 2.502832 10.451146 10.430094 27 C 8.093184 7.501531 2.474532 9.380398 8.865620 28 C 10.282703 10.052189 3.768504 11.633555 11.429610 29 C 9.409122 8.664351 3.750663 10.677792 10.015436 30 C 10.430353 9.878532 4.258800 11.741211 11.246251 31 C 11.773303 11.093269 5.685438 13.068110 12.448809 32 H 2.762547 3.831391 4.305309 3.980938 4.797682 33 H 4.117856 4.453411 3.632064 5.440121 5.703946 34 H 2.948166 4.200638 4.652287 4.234414 5.202568 35 H 4.557062 3.782169 4.045577 5.572153 4.940079 36 H 3.380190 2.937136 5.318555 4.155136 3.786872 37 H 4.559440 4.569077 4.300670 5.512986 5.517436 38 H 3.949052 2.841758 4.896182 4.994371 4.150333 39 H 3.343374 1.079620 6.517725 3.859914 2.142392 40 H 2.146494 3.859172 8.638285 1.078888 3.402966 41 H 3.828962 2.159402 8.837530 3.391557 1.079594 42 H 3.353950 4.695459 7.066831 4.018103 5.210559 43 H 7.544380 8.250332 2.210335 8.890078 9.512600 44 H 5.393445 4.647767 8.085998 5.858495 5.159867 45 H 9.205921 9.448173 2.733119 10.573916 10.793912 46 H 7.340228 6.554579 2.660498 8.578728 7.902885 47 H 11.206797 11.074426 4.640827 12.568427 12.452206 48 H 9.752107 8.752573 4.615231 10.962315 10.065338 21 22 23 24 25 21 C 0.000000 22 C 6.794874 0.000000 23 C 4.761376 8.801256 0.000000 24 C 7.897792 2.531739 9.738490 0.000000 25 C 2.087250 7.657517 5.201907 8.123969 0.000000 26 C 8.912101 3.017552 11.033372 1.399133 9.211162 27 C 8.144889 3.765026 9.693212 1.398743 8.035652 28 C 9.995994 4.397304 12.130005 2.417581 10.092721 29 C 9.316073 4.943854 10.919505 2.418359 9.028093 30 C 10.183323 5.202022 12.082838 2.792499 10.012936 31 C 11.438827 6.605202 13.347839 4.219155 11.126589 32 H 4.767289 4.221143 4.829886 5.677534 5.908266 33 H 3.238140 3.781272 6.088227 4.663641 3.880105 34 H 2.642263 4.407068 5.187300 5.938936 4.126775 35 H 6.316341 4.846946 5.700826 4.826860 6.494383 36 H 5.972309 5.788621 4.296127 6.344570 6.424865 37 H 6.863759 4.692654 5.909348 5.329402 7.510089 38 H 3.744347 5.590703 5.039710 5.600781 3.221231 39 H 4.667669 7.183074 3.362910 7.319390 4.212391 40 H 4.590461 8.503302 2.156440 9.960139 5.817975 41 H 5.634705 9.354093 2.137071 9.741042 5.273018 42 H 1.077113 6.822965 4.896147 8.239853 3.143659 43 H 7.510858 1.076284 9.768637 2.937797 8.441407 44 H 3.128142 8.504644 5.726861 8.733918 1.077067 45 H 8.999142 2.718876 11.276387 2.156665 9.516327 46 H 7.570011 4.027601 8.793622 2.139527 7.359016 47 H 10.826083 5.055031 13.115514 3.397024 10.980480 48 H 9.691000 5.882259 11.071076 3.398115 9.190972 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798884 6.118555 8.060095 7.492983 8.367609 33 H 5.703094 5.019625 6.813447 6.250786 7.054063 34 H 6.926625 6.458950 8.164679 7.770963 8.541822 35 H 6.179470 4.575997 7.105023 5.757857 6.928346 36 H 7.654736 6.269168 8.695730 7.498853 8.631307 37 H 6.517808 5.458022 7.591089 6.698806 7.673507 38 H 6.893556 5.307891 7.760144 6.386405 7.542551 39 H 8.694926 6.927760 9.576774 7.998575 9.270914 40 H 11.122751 10.214130 12.353528 11.538813 12.548579 41 H 11.112796 9.389680 12.037521 10.459788 11.744322 42 H 9.189246 8.640780 10.351952 9.867003 10.664816 43 H 2.907822 4.307814 4.240814 5.305468 5.281129 44 H 9.823896 8.506261 10.604166 9.391130 10.408813 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764337 0.000000 33 H 8.372440 3.318440 0.000000 34 H 9.911900 2.561009 1.772582 0.000000 35 H 8.163793 3.051389 4.247001 4.686945 0.000000 36 H 9.900541 2.502252 4.720192 4.512593 1.770709 37 H 8.970800 2.478027 4.895071 4.821553 1.768281 38 H 8.715587 4.021782 2.545516 3.482428 3.454951 39 H 10.417531 4.279230 4.488031 4.651778 3.449023 40 H 13.901909 4.516220 6.118421 4.701563 6.455047 41 H 12.882399 5.766762 6.551512 6.203969 5.486507 42 H 11.966260 4.685974 3.630053 2.540460 6.708423 43 H 6.613989 5.154438 4.596483 5.166923 5.905079 44 H 11.435277 6.842524 4.767327 5.174757 7.103097 45 H 4.570224 6.834375 5.857791 6.893500 6.666052 46 H 4.584428 5.546681 4.583424 6.002972 3.685518 47 H 2.667837 8.937476 7.673764 8.976931 8.132707 48 H 2.667356 8.015639 6.771214 8.334105 5.953148 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935838 4.793017 0.000000 39 H 3.063035 4.609925 2.380270 0.000000 40 H 4.976316 6.180859 5.966172 4.938723 0.000000 41 H 4.437160 6.202119 4.704958 2.493162 4.286208 42 H 6.206761 6.988918 4.556940 5.337445 4.234643 43 H 6.830254 5.665622 6.565811 8.234518 9.341576 44 H 7.102228 8.264600 3.738045 4.568003 6.585563 45 H 7.990435 6.770975 7.381322 9.192136 11.158494 46 H 5.410916 4.801493 4.454179 5.926723 9.462280 47 H 9.691105 8.522428 8.767295 10.624999 13.251772 48 H 7.718603 7.074481 6.512865 7.983299 11.878999 41 42 43 44 45 41 H 0.000000 42 H 6.127726 0.000000 43 H 10.392973 7.469460 0.000000 44 H 5.467073 4.156406 9.292227 0.000000 45 H 11.550017 9.157079 2.243617 10.206127 0.000000 46 H 8.379791 8.124977 4.776832 7.802284 4.282164 47 H 13.082064 11.137236 4.688183 11.499480 2.448149 48 H 10.403674 10.326832 6.323735 9.446154 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901105 0.0620180 0.0603136 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3305758169 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2907603274 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 541. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2948 292. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 541. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3314 2778. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000624 -0.000003277 -0.000002178 2 9 0.000000371 -0.000003300 -0.000000748 3 9 0.000000078 0.000000045 -0.000000508 4 8 -0.000000263 0.000001436 0.000000625 5 7 -0.000000421 -0.000001539 0.000002415 6 7 0.000000336 0.000000206 -0.000001453 7 7 -0.000001211 -0.000000310 0.000004204 8 7 -0.000001207 -0.000001742 0.000005045 9 7 -0.000000330 0.000004809 0.000000332 10 6 0.000000033 -0.000000346 0.000000124 11 6 0.000000419 -0.000000489 -0.000001866 12 6 -0.000000178 -0.000001700 0.000001480 13 6 0.000000049 -0.000000171 -0.000000336 14 6 0.000000598 0.000000971 -0.000003072 15 6 0.000000307 -0.000001134 -0.000001597 16 6 0.000000359 -0.000001694 -0.000000549 17 6 -0.000000146 0.000001376 0.000000224 18 6 0.000000434 -0.000000646 -0.000001291 19 6 0.000000129 -0.000001681 -0.000000673 20 6 -0.000000028 0.000001512 0.000000073 21 6 -0.000000249 -0.000003239 0.000003992 22 6 0.000000562 -0.000002544 -0.000001644 23 6 0.000000127 0.000000024 -0.000000556 24 6 0.000000257 0.000000490 -0.000000963 25 6 -0.000000611 -0.000000754 0.000004974 26 6 0.000000169 -0.000000252 -0.000001095 27 6 -0.000000094 0.000002291 -0.000000458 28 6 0.000000022 0.000000838 -0.000000610 29 6 -0.000000208 0.000003444 -0.000000275 30 6 0.000000005 0.000002737 -0.000000264 31 6 -0.000000391 0.000003821 0.000000151 32 1 0.000000624 -0.000001787 -0.000002367 33 1 -0.000000313 -0.000001638 0.000001660 34 1 0.000000066 -0.000003170 0.000000743 35 1 0.000000405 0.000002207 -0.000002601 36 1 0.000000610 0.000001340 -0.000003178 37 1 0.000000900 0.000000718 -0.000004426 38 1 -0.000000489 0.000001402 0.000001877 39 1 -0.000000313 0.000002571 0.000000504 40 1 0.000000385 -0.000002877 -0.000000985 41 1 -0.000000238 0.000002767 0.000000259 42 1 -0.000000458 -0.000004203 0.000003168 43 1 0.000000590 -0.000003426 -0.000001721 44 1 -0.000001412 0.000000502 0.000006182 45 1 0.000000397 -0.000001645 -0.000001371 46 1 -0.000000089 0.000002867 -0.000000572 47 1 0.000000137 0.000000311 -0.000000727 48 1 -0.000000342 0.000004880 0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006182 RMS 0.000001821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000430 RMS 0.000000081 Search for a local minimum. Step number 113 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 113 DE= 4.55D-12 DEPred=-9.87D-12 R=-4.61D-01 Trust test=-4.61D-01 RLast= 9.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00085 0.00268 0.00371 0.00483 0.00647 Eigenvalues --- 0.00812 0.00973 0.01277 0.01463 0.01599 Eigenvalues --- 0.01774 0.01877 0.01973 0.02122 0.02128 Eigenvalues --- 0.02167 0.02181 0.02195 0.02229 0.02234 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02292 Eigenvalues --- 0.02301 0.02316 0.02320 0.02333 0.02477 Eigenvalues --- 0.02538 0.02606 0.03169 0.03499 0.04009 Eigenvalues --- 0.04937 0.05207 0.05257 0.05379 0.05617 Eigenvalues --- 0.05671 0.05745 0.06033 0.06624 0.06727 Eigenvalues --- 0.07597 0.08245 0.08421 0.09292 0.12560 Eigenvalues --- 0.14487 0.15307 0.15511 0.15990 0.15994 Eigenvalues --- 0.16001 0.16003 0.16006 0.16015 0.16021 Eigenvalues --- 0.16029 0.16073 0.16099 0.16576 0.17331 Eigenvalues --- 0.18136 0.19978 0.20577 0.21769 0.22217 Eigenvalues --- 0.22440 0.22779 0.23135 0.23914 0.24041 Eigenvalues --- 0.24275 0.24403 0.24741 0.24970 0.25054 Eigenvalues --- 0.25162 0.25830 0.26772 0.27100 0.27815 Eigenvalues --- 0.28695 0.29496 0.30147 0.30494 0.32169 Eigenvalues --- 0.32596 0.33276 0.33851 0.34724 0.34964 Eigenvalues --- 0.35007 0.35056 0.35303 0.35579 0.35915 Eigenvalues --- 0.35939 0.35951 0.36000 0.36024 0.36075 Eigenvalues --- 0.36153 0.36339 0.36475 0.36546 0.36823 Eigenvalues --- 0.37355 0.41529 0.41843 0.42652 0.43075 Eigenvalues --- 0.43603 0.44534 0.45310 0.46413 0.46932 Eigenvalues --- 0.46994 0.47545 0.47858 0.48199 0.48376 Eigenvalues --- 0.48663 0.49614 0.50173 0.51095 0.52634 Eigenvalues --- 0.53527 0.53711 0.55995 0.57153 0.62189 Eigenvalues --- 0.65196 0.66460 1.28858 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-1.32255625D-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= 8.47242770D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006680 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 -0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 -0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 -0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 -0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 -0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 -0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 -0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 -0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 -0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 -0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 0.00000 0.00000 0.00000 0.00000 1.56033 A2 1.86440 0.00000 0.00000 -0.00000 -0.00000 1.86440 A3 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A4 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A5 2.26836 -0.00000 0.00000 0.00000 0.00000 2.26836 A6 1.95327 -0.00000 0.00000 -0.00000 -0.00000 1.95327 A7 1.79047 0.00000 0.00000 0.00000 0.00000 1.79047 A8 1.79172 -0.00000 0.00000 -0.00000 -0.00000 1.79172 A9 1.87203 -0.00000 0.00000 0.00000 0.00000 1.87204 A10 1.89699 -0.00000 0.00000 -0.00000 -0.00000 1.89699 A11 1.92939 -0.00000 0.00000 -0.00000 -0.00000 1.92939 A12 1.92145 0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91219 -0.00000 0.00000 -0.00000 -0.00000 1.91219 A14 1.93088 0.00000 0.00000 0.00000 0.00000 1.93088 A15 1.93906 -0.00000 0.00000 0.00000 0.00000 1.93906 A16 1.94826 0.00000 0.00000 0.00000 0.00000 1.94826 A17 1.85396 0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92373 0.00000 0.00000 0.00000 0.00000 1.92373 A19 1.91261 0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.88394 -0.00000 0.00000 -0.00000 -0.00000 1.88394 A21 1.92835 -0.00000 0.00000 0.00000 0.00000 1.92835 A22 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A23 1.88101 0.00000 0.00000 0.00000 0.00000 1.88101 A24 1.89126 -0.00000 0.00000 -0.00000 -0.00000 1.89125 A25 1.95427 0.00000 0.00000 0.00000 0.00000 1.95428 A26 1.90673 -0.00000 0.00000 0.00000 0.00000 1.90673 A27 2.13819 0.00000 0.00000 -0.00000 -0.00000 2.13819 A28 2.11118 -0.00000 0.00000 0.00000 0.00000 2.11118 A29 2.03382 -0.00000 0.00000 -0.00000 -0.00000 2.03382 A30 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A31 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 A32 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A33 1.90154 -0.00000 0.00000 -0.00000 -0.00000 1.90154 A34 1.89801 -0.00000 0.00000 0.00000 0.00000 1.89801 A35 1.89487 -0.00000 0.00000 -0.00000 -0.00000 1.89487 A36 1.98688 -0.00000 0.00000 0.00000 0.00000 1.98688 A37 2.11701 -0.00000 0.00000 -0.00000 -0.00000 2.11701 A38 2.17928 0.00000 0.00000 0.00000 0.00000 2.17928 A39 2.07532 0.00000 0.00000 -0.00000 -0.00000 2.07532 A40 2.04814 -0.00000 0.00000 0.00000 0.00000 2.04815 A41 2.15969 -0.00000 0.00000 0.00000 0.00000 2.15969 A42 2.12927 0.00000 0.00000 -0.00000 -0.00000 2.12927 A43 2.06007 -0.00000 0.00000 0.00000 0.00000 2.06007 A44 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A45 2.00006 0.00000 0.00000 0.00000 0.00000 2.00006 A46 2.07577 0.00000 0.00000 -0.00000 -0.00000 2.07577 A47 2.20735 -0.00000 0.00000 0.00000 0.00000 2.20735 A48 2.04396 -0.00000 0.00000 -0.00000 -0.00000 2.04396 A49 2.11342 0.00000 0.00000 -0.00000 -0.00000 2.11342 A50 2.12580 0.00000 0.00000 0.00000 0.00000 2.12580 A51 2.06677 0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12228 -0.00000 0.00000 0.00000 0.00000 2.12228 A53 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A54 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A55 2.14138 0.00000 0.00000 0.00000 0.00000 2.14138 A56 2.21589 0.00000 0.00000 0.00000 0.00000 2.21589 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10740 0.00000 0.00000 0.00000 0.00000 2.10740 A59 2.25156 -0.00000 0.00000 -0.00000 -0.00000 2.25156 A60 2.06724 -0.00000 0.00000 0.00000 0.00000 2.06724 A61 2.08310 0.00000 0.00000 -0.00000 -0.00000 2.08310 A62 2.13285 -0.00000 0.00000 0.00000 0.00000 2.13285 A63 2.12396 -0.00000 0.00000 0.00000 0.00000 2.12397 A64 2.08456 0.00000 0.00000 -0.00000 -0.00000 2.08456 A65 2.07466 0.00000 0.00000 0.00000 0.00000 2.07466 A66 2.00363 -0.00000 0.00000 -0.00000 -0.00000 2.00363 A67 2.12317 0.00000 0.00000 0.00000 0.00000 2.12317 A68 2.15637 -0.00000 0.00000 -0.00000 -0.00000 2.15637 A69 2.10857 0.00000 0.00000 -0.00000 -0.00000 2.10857 A70 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A71 2.07486 -0.00000 0.00000 0.00000 0.00000 2.07486 A72 2.10908 -0.00000 0.00000 -0.00000 -0.00000 2.10908 A73 2.07370 0.00000 0.00000 -0.00000 -0.00000 2.07370 A74 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A75 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A76 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A77 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0.00000 0.00000 0.00000 0.00000 0.00057 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000414 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-5.020954D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747130 -1.563790 2.599361 2 9 0 -3.557640 -0.956589 1.729443 3 9 0 -6.923133 -0.957275 -1.513386 4 8 0 -0.782900 0.324062 -1.209772 5 7 0 -2.191427 1.985880 0.816315 6 7 0 1.565461 -1.040966 0.233181 7 7 0 -1.983706 2.729462 -0.291398 8 7 0 -3.807477 3.454285 0.812018 9 7 0 8.668208 0.759216 -1.745503 10 6 0 -1.504154 -0.181164 -0.113052 11 6 0 -0.862875 -1.542505 0.272670 12 6 0 -1.381587 0.814058 1.060308 13 6 0 -2.968660 -0.393870 -0.487141 14 6 0 -0.774676 -2.470235 -0.935742 15 6 0 0.493705 -1.360433 0.886723 16 6 0 -3.929639 -0.773768 0.442640 17 6 0 -3.407233 -0.212333 -1.795936 18 6 0 2.658684 -0.932252 1.061407 19 6 0 -5.260513 -0.969838 0.133264 20 6 0 -4.733911 -0.398525 -2.159666 21 6 0 -3.287244 2.421210 1.450433 22 6 0 2.399403 -1.179330 2.382299 23 6 0 -5.637026 -0.774498 -1.183362 24 6 0 3.956214 -0.572928 0.480111 25 6 0 -2.977894 3.597053 -0.246125 26 6 0 5.120902 -0.526600 1.254016 27 6 0 4.038245 -0.267956 -0.882513 28 6 0 6.333169 -0.183657 0.688068 29 6 0 5.245795 0.075601 -1.460210 30 6 0 6.401959 0.119909 -0.675896 31 6 0 7.652141 0.472766 -1.265718 32 1 0 -1.515934 -1.984385 1.025815 33 1 0 -0.339393 1.116155 1.146235 34 1 0 -1.705971 0.376746 1.999339 35 1 0 -0.102082 -2.047221 -1.677526 36 1 0 -1.756513 -2.606838 -1.385812 37 1 0 -0.393730 -3.443825 -0.632892 38 1 0 -1.027699 1.259974 -1.300232 39 1 0 -2.679606 0.076256 -2.539477 40 1 0 -5.971674 -1.260236 0.890838 41 1 0 -5.066799 -0.256824 -3.176833 42 1 0 -3.654522 1.967393 2.355601 43 1 0 3.074141 -1.158229 3.220553 44 1 0 -3.100025 4.356481 -1.000066 45 1 0 5.085416 -0.764535 2.307511 46 1 0 3.138989 -0.303794 -1.478787 47 1 0 7.227500 -0.151519 1.293052 48 1 0 5.300180 0.310230 -2.513376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433564 0.000000 3 F 8.724419 4.673595 0.000000 4 O 4.518238 4.240074 6.279846 0.000000 5 N 4.941105 3.370231 6.039761 2.974999 0.000000 6 N 2.557699 5.337798 8.666818 3.075746 4.859635 7 N 5.852006 4.488656 6.283568 2.841003 1.350219 8 N 7.008574 4.512193 5.880194 4.799375 2.183541 9 N 9.328326 12.825388 15.687260 9.476275 11.224940 10 C 3.786439 2.865811 5.650541 1.406505 2.456042 11 C 2.829498 3.118853 6.345015 2.384974 3.809212 12 C 3.543202 2.884117 6.361623 2.398289 1.445178 13 C 4.970141 2.361523 4.124132 2.411466 2.822463 14 C 3.954047 4.139954 6.358163 2.807713 4.993380 15 C 1.743189 4.157723 7.805930 2.977001 4.291002 16 C 5.210350 1.351913 3.580603 3.719901 3.282784 17 C 6.197080 3.606221 3.605042 2.741976 3.624111 18 C 2.533413 6.252163 9.921764 4.310577 5.665610 19 C 6.521211 2.334039 2.340068 4.850458 4.315335 20 C 7.351734 4.101246 2.350015 4.127339 4.583239 21 C 5.785882 3.400071 5.780837 4.212655 1.338818 22 C 1.710243 5.996848 10.106203 5.028937 5.791940 23 C 7.462535 3.583495 1.340296 4.976955 4.846705 24 C 3.971303 7.626665 11.067156 5.110723 6.667384 25 C 6.971865 4.997462 6.157335 4.056981 2.084033 26 C 4.692079 8.702184 12.365386 6.453584 7.744306 27 C 4.963272 8.061885 11.001135 4.868370 6.839196 28 C 6.063138 9.975469 13.460105 7.382277 8.797276 29 C 6.277397 9.420179 12.212800 6.039008 8.008995 30 C 6.748277 10.302335 13.394768 7.207559 8.919351 31 C 8.171020 11.690732 14.647353 8.436536 10.174487 32 H 2.788262 2.391656 6.061377 3.296075 4.032763 33 H 3.236389 3.872146 7.397184 2.524852 2.072510 34 H 3.184872 2.297673 6.429435 3.339645 2.055364 35 H 4.387098 4.973710 6.909534 2.511033 5.181748 36 H 4.820559 3.958812 5.425061 3.093394 5.111905 37 H 3.909418 4.666615 7.042110 3.831607 5.900306 38 H 5.131324 4.526884 6.302204 0.971618 2.522097 39 H 6.390613 4.478994 4.486487 2.329596 3.891828 40 H 6.939274 2.573523 2.603335 5.817726 4.983281 41 H 8.299057 5.180615 2.589143 4.749584 5.407654 42 H 5.648292 2.991843 5.848638 4.864014 2.123768 43 H 2.442404 6.800337 11.063275 6.058195 6.587259 44 H 7.925030 5.990688 6.566251 4.655476 3.121626 45 H 4.420940 8.664495 12.603240 6.927731 7.920915 46 H 4.892839 7.454107 10.083379 3.980927 6.238864 47 H 6.759892 10.823946 14.448728 8.405760 9.670156 48 H 7.098050 9.902895 12.329475 6.221209 8.367725 6 7 8 9 10 6 N 0.000000 7 N 5.204604 0.000000 8 N 7.029282 2.251451 0.000000 9 N 7.589786 10.929756 13.017181 0.000000 10 C 3.206506 2.955253 4.401992 10.345345 0.000000 11 C 2.479903 4.452430 5.824902 10.010618 1.553470 12 C 3.579155 2.420420 3.594076 10.434269 1.543458 13 C 4.636362 3.280801 4.147255 11.761367 1.526421 14 C 2.980844 5.377154 6.881313 10.012648 2.539449 15 C 1.295314 4.924711 6.456567 8.845565 2.526196 16 C 5.505579 4.074075 4.245914 12.878034 2.557919 17 C 5.434302 3.597808 4.517267 12.114566 2.540625 18 C 1.375832 6.065478 7.817617 6.845011 4.390070 19 C 6.827076 4.960103 4.705834 14.160814 3.846155 20 C 6.769087 4.564905 4.953113 13.458406 3.829779 21 C 6.084169 2.197318 1.321159 12.486354 3.520829 22 C 2.309396 6.452825 7.903260 7.752072 4.739290 23 C 7.345300 5.140047 5.021095 14.398194 4.310248 24 C 2.448618 6.839858 8.752343 5.378740 5.506446 25 C 6.510226 1.320293 1.352131 12.080279 4.057652 26 C 3.734680 7.966536 9.785640 4.820146 6.773446 27 C 2.820811 6.752617 8.847704 4.820413 5.596231 28 C 4.865485 8.866569 10.774168 3.501953 7.878162 29 C 4.202279 7.789403 9.926745 3.501660 6.887858 30 C 5.056260 8.790733 10.842718 2.586243 7.931839 31 C 6.448701 9.944422 12.022033 1.159586 9.251703 32 H 3.318630 4.916728 5.905591 10.905241 2.132782 33 H 3.019157 2.715385 4.195970 9.467122 2.150699 34 H 3.978881 3.295434 3.911176 11.036019 2.194126 35 H 2.728378 5.317759 7.084797 9.208620 2.809903 36 H 4.013553 5.452106 6.765657 10.960589 2.750909 37 H 3.219043 6.383895 7.831050 10.050978 3.485432 38 H 3.790799 2.022644 4.123562 9.719034 1.926989 39 H 5.191957 3.546497 4.890367 11.396039 2.708411 40 H 7.568950 5.763615 5.188127 15.011815 4.704351 41 H 7.498663 5.171953 5.591883 13.846712 4.699459 42 H 6.387732 3.221642 2.148695 13.043328 3.915945 43 H 3.348770 7.282154 8.627456 7.722169 5.747031 44 H 7.240173 2.096561 2.144317 12.328313 4.891198 45 H 4.095039 8.302701 9.955827 5.620065 7.044281 46 H 2.439312 6.070629 8.223401 5.636789 4.841389 47 H 5.828647 9.780432 11.619119 3.483948 8.844195 48 H 4.828813 7.990299 10.192779 3.483507 7.232012 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516148 2.524378 0.000000 14 C 1.526015 3.890904 3.053866 0.000000 15 C 1.500173 2.876676 3.848339 2.482303 0.000000 16 C 3.166211 3.065171 1.390071 3.838194 4.484123 17 C 3.538678 3.648952 1.392209 3.573291 4.871561 18 C 3.660040 4.401522 5.861301 4.259338 2.213818 19 C 4.436959 4.368954 2.443202 4.849402 5.816467 20 C 4.712735 4.803818 2.431764 4.633089 6.126477 21 C 4.793300 2.523224 3.432253 5.994419 5.377189 22 C 3.901908 4.474052 6.137322 4.769760 2.429245 23 C 5.049989 5.066194 2.783843 5.155511 6.497264 24 C 4.920033 5.545492 6.994391 5.290155 3.574139 25 C 5.581891 3.464106 3.998205 6.491666 6.157274 26 C 6.148226 6.642082 8.275884 6.582598 4.716051 27 C 5.194218 5.858318 7.019180 5.293116 4.109436 28 C 7.334990 7.787905 9.378130 7.641117 5.960169 29 C 6.552632 7.128852 8.285200 6.557623 5.491143 30 C 7.512737 8.004989 9.386591 7.634164 6.288136 31 C 8.884450 9.334619 10.684505 8.932042 7.696546 32 H 1.090399 2.801878 2.632334 2.152491 2.108864 33 H 2.847037 1.088493 3.444000 4.169687 2.625811 34 H 2.715828 1.085470 2.893236 4.193723 3.015673 35 H 2.153325 4.161705 3.516796 1.086999 2.720664 36 H 2.163784 4.222156 2.678458 1.088682 3.432408 37 H 2.157582 4.687468 3.994212 1.088447 2.727139 38 H 3.217930 2.428215 2.676499 3.756506 3.736840 39 H 3.718746 3.897135 2.125242 3.561648 4.885982 40 H 5.153798 5.039872 3.415774 5.639971 6.466156 41 H 5.587936 5.716725 3.414003 5.323908 6.974929 42 H 4.944823 2.859055 3.758610 6.230489 5.517229 43 H 4.933333 5.330112 7.130686 5.814597 3.485154 44 H 6.436050 4.443752 4.779769 7.212173 7.011275 45 H 6.334665 6.772711 8.533206 6.911497 4.843299 46 H 4.540586 5.303980 6.188283 4.506122 3.702654 47 H 8.272254 8.666192 10.353235 8.624314 6.853508 48 H 7.012698 7.594148 8.542547 6.864678 6.119967 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619214 6.743741 0.000000 19 C 1.380356 2.780337 7.973490 0.000000 20 C 2.749483 1.388180 8.081500 2.420999 0.000000 21 C 3.411187 4.181968 6.837478 4.138590 4.803807 22 C 6.632008 7.218708 1.368586 7.986010 8.492542 23 C 2.357765 2.379759 8.595504 1.383266 1.382079 24 C 7.888499 7.715619 1.466493 9.231788 9.083893 25 C 4.525958 4.134933 7.348147 5.119646 4.765488 26 C 9.090199 9.062563 2.502832 10.451140 10.430099 27 C 8.093149 7.501505 2.474531 9.380371 8.865602 28 C 10.282690 10.052191 3.768504 11.633545 11.429612 29 C 9.409084 8.664324 3.750662 10.677763 10.015417 30 C 10.430326 9.878518 4.258800 11.741190 11.246242 31 C 11.773273 11.093252 5.685437 13.068087 12.448798 32 H 2.762546 3.831377 4.305309 3.980933 4.797668 33 H 4.117854 4.453414 3.632028 5.440120 5.703949 34 H 2.948168 4.200645 4.652247 4.234418 5.202575 35 H 4.557080 3.782176 4.045583 5.572175 4.940091 36 H 3.380216 2.937130 5.318561 4.155163 3.786872 37 H 4.559455 4.569071 4.300684 5.513002 5.517433 38 H 3.949046 2.841759 4.896183 4.994366 4.150332 39 H 3.343374 1.079620 6.517729 3.859915 2.142392 40 H 2.146494 3.859172 8.638272 1.078888 3.402966 41 H 3.828962 2.159402 8.837532 3.391557 1.079593 42 H 3.353963 4.695489 7.066785 4.018123 5.210594 43 H 7.544372 8.250339 2.210335 8.890068 9.512602 44 H 5.393433 4.647779 8.085982 5.858482 5.159878 45 H 9.205925 9.448190 2.733118 10.573919 10.793926 46 H 7.340181 6.554538 2.660496 8.578692 7.902855 47 H 11.206790 11.074434 4.640827 12.568422 12.452214 48 H 9.752059 8.752533 4.615230 10.962278 10.065309 21 22 23 24 25 21 C 0.000000 22 C 6.794866 0.000000 23 C 4.761397 8.801251 0.000000 24 C 7.897725 2.531739 9.738482 0.000000 25 C 2.087251 7.657530 5.201909 8.123917 0.000000 26 C 8.912075 3.017555 11.033371 1.399133 9.211158 27 C 8.144755 3.765023 9.693192 1.398743 8.035515 28 C 9.995943 4.397306 12.130001 2.417580 10.092690 29 C 9.315926 4.943853 10.919484 2.418359 9.027940 30 C 10.183217 5.202022 12.082825 2.792498 10.012836 31 C 11.438708 6.605202 13.347824 4.219155 11.126472 32 H 4.767295 4.221140 4.829875 5.677535 5.908266 33 H 3.238137 3.781283 6.088227 4.663578 3.880105 34 H 2.642263 4.407054 5.187306 5.938878 4.126776 35 H 6.316348 4.846941 5.700845 4.826873 6.494385 36 H 5.972327 5.788616 4.296142 6.344582 6.424868 37 H 6.863767 4.692643 5.909356 5.329431 7.510091 38 H 3.744351 5.590730 5.039706 5.600762 3.221233 39 H 4.667699 7.183085 3.362910 7.319389 4.212417 40 H 4.590463 8.503289 2.156441 9.960123 5.817960 41 H 5.634738 9.354097 2.137071 9.741043 5.273039 42 H 1.077113 6.822945 4.896177 8.239781 3.143660 43 H 7.510853 1.076284 9.768631 2.937797 8.441427 44 H 3.128142 8.504664 5.726859 8.733872 1.077067 45 H 8.999166 2.718881 11.276395 2.156664 9.516380 46 H 7.569837 4.027597 8.793593 2.139526 7.358826 47 H 10.826058 5.055034 13.115516 3.397023 10.980479 48 H 9.690814 5.882256 11.071046 3.398115 9.190765 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798882 6.118557 8.060094 7.492986 8.367610 33 H 5.703076 5.019491 6.813407 6.250650 7.053970 34 H 6.926596 6.458849 8.164635 7.770858 8.541744 35 H 6.179465 4.576040 7.105024 5.757898 6.928367 36 H 7.654732 6.269203 8.695732 7.498889 8.631327 37 H 6.517805 5.458100 7.591100 6.698885 7.673554 38 H 6.893571 5.307810 7.760141 6.386318 7.542504 39 H 8.694938 6.927737 9.576780 7.998550 9.270904 40 H 11.122741 10.214102 12.353514 11.538783 12.548556 41 H 11.112806 9.389668 12.037528 10.459775 11.744319 42 H 9.189208 8.640650 10.351891 9.866861 10.664707 43 H 2.907827 4.307811 4.240818 5.305466 5.281129 44 H 9.823900 8.506124 10.604141 9.390974 10.408715 45 H 1.080614 3.394026 2.125301 3.863583 3.378793 46 H 3.383169 1.079579 3.861669 2.140775 3.386907 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764338 0.000000 33 H 8.372339 3.318448 0.000000 34 H 9.911815 2.561016 1.772583 0.000000 35 H 8.163816 3.051389 4.246986 4.686941 0.000000 36 H 9.900564 2.502253 4.720187 4.512602 1.770709 37 H 8.970852 2.478027 4.895065 4.821554 1.768282 38 H 8.715532 4.021782 2.545515 3.482429 3.454947 39 H 10.417518 4.279214 4.488035 4.651786 3.449021 40 H 13.901883 4.516218 6.118419 4.701564 6.455071 41 H 12.882395 5.766746 6.551516 6.203977 5.486516 42 H 11.966139 4.685983 3.630049 2.540458 6.708433 43 H 6.613989 5.154435 4.596502 5.166912 5.905072 44 H 11.435160 6.842523 4.767328 5.174757 7.103100 45 H 4.570225 6.834369 5.857825 6.893507 6.666029 46 H 4.584429 5.546685 4.583244 6.002844 3.685590 47 H 2.667837 8.937474 7.673748 8.976904 8.132699 48 H 2.667356 8.015644 6.771045 8.333978 5.953206 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935827 4.793014 0.000000 39 H 3.063011 4.609910 2.380276 0.000000 40 H 4.976349 6.180880 5.966166 4.938723 0.000000 41 H 4.437151 6.202112 4.704959 2.493162 4.286208 42 H 6.206786 6.988929 4.556946 5.337476 4.234656 43 H 6.830248 5.665608 6.565843 8.234531 9.341560 44 H 7.102228 8.264601 3.738047 4.568027 6.585544 45 H 7.990414 6.770938 7.381370 9.192160 11.158491 46 H 5.410970 4.801607 4.454047 5.926681 9.462245 47 H 9.691099 8.522422 8.767311 10.625013 13.251763 48 H 7.718654 7.074586 6.512740 7.983259 11.878962 41 42 43 44 45 41 H 0.000000 42 H 6.127764 0.000000 43 H 10.392978 7.469441 0.000000 44 H 5.467092 4.156406 9.292254 0.000000 45 H 11.550034 9.157088 2.243629 10.206191 0.000000 46 H 8.379768 8.124814 4.776826 7.802092 4.282163 47 H 13.082077 11.137198 4.688189 11.499488 2.448150 48 H 10.403653 10.326656 6.323731 9.445936 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473490 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901091 0.0620186 0.0603138 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3321265429 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2923110576 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.chk" B after Tr= -0.000000 0.000004 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 976. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3390 3102. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 808 239. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000617 -0.000003289 -0.000002007 2 9 0.000000379 -0.000003306 -0.000000936 3 9 0.000000183 0.000000057 -0.000000490 4 8 -0.000000079 0.000001253 0.000000604 5 7 -0.000000552 -0.000001683 0.000003138 6 7 0.000000222 0.000000120 -0.000001389 7 7 -0.000000752 -0.000000406 0.000003835 8 7 -0.000000970 -0.000002372 0.000005148 9 7 -0.000000389 0.000004810 0.000000325 10 6 0.000000056 -0.000000179 -0.000000005 11 6 0.000000368 -0.000000589 -0.000001773 12 6 -0.000000147 -0.000001657 0.000001393 13 6 -0.000000097 -0.000000257 -0.000000101 14 6 0.000000597 0.000000940 -0.000003209 15 6 0.000000526 -0.000000968 -0.000001729 16 6 0.000000072 -0.000001781 -0.000000507 17 6 -0.000000074 0.000001424 0.000000164 18 6 0.000000101 -0.000000762 -0.000001360 19 6 0.000000554 -0.000001647 -0.000000549 20 6 -0.000000150 0.000001519 -0.000000014 21 6 -0.000000581 -0.000002871 0.000003521 22 6 0.000000548 -0.000002444 -0.000001534 23 6 -0.000000087 -0.000000051 -0.000000484 24 6 0.000000272 0.000000474 -0.000000938 25 6 -0.000001141 -0.000000269 0.000005369 26 6 0.000000397 -0.000000194 -0.000000912 27 6 0.000000040 0.000002381 -0.000000996 28 6 0.000000108 0.000000892 -0.000000619 29 6 -0.000000166 0.000003387 -0.000000134 30 6 -0.000000118 0.000002784 -0.000000495 31 6 -0.000000452 0.000003713 0.000000256 32 1 0.000000640 -0.000001791 -0.000002407 33 1 -0.000000215 -0.000001643 0.000001723 34 1 0.000000037 -0.000003142 0.000000657 35 1 0.000000399 0.000002188 -0.000002574 36 1 0.000000620 0.000001352 -0.000003157 37 1 0.000000870 0.000000749 -0.000004412 38 1 -0.000000591 0.000001432 0.000001934 39 1 -0.000000258 0.000002649 0.000000482 40 1 0.000000385 -0.000002891 -0.000001037 41 1 -0.000000262 0.000002799 0.000000185 42 1 -0.000000341 -0.000004108 0.000002977 43 1 0.000000626 -0.000003412 -0.000001670 44 1 -0.000001318 0.000000430 0.000006181 45 1 0.000000388 -0.000001621 -0.000001323 46 1 -0.000000020 0.000002832 -0.000000506 47 1 0.000000114 0.000000336 -0.000000685 48 1 -0.000000358 0.000004811 0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006181 RMS 0.000001818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000069 Search for a local minimum. Step number 114 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 114 DE= -2.73D-11 DEPred=-5.02D-11 R= 5.43D-01 Trust test= 5.43D-01 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00116 0.00224 0.00348 0.00395 0.00648 Eigenvalues --- 0.00814 0.00977 0.01342 0.01474 0.01599 Eigenvalues --- 0.01776 0.01876 0.01976 0.02122 0.02128 Eigenvalues --- 0.02176 0.02182 0.02196 0.02228 0.02235 Eigenvalues --- 0.02244 0.02248 0.02256 0.02286 0.02294 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02484 Eigenvalues --- 0.02538 0.02610 0.03160 0.03484 0.04025 Eigenvalues --- 0.04937 0.05219 0.05266 0.05420 0.05628 Eigenvalues --- 0.05671 0.05745 0.06039 0.06604 0.06729 Eigenvalues --- 0.07663 0.08246 0.08453 0.09288 0.12555 Eigenvalues --- 0.14560 0.15316 0.15536 0.15990 0.15997 Eigenvalues --- 0.16001 0.16004 0.16008 0.16014 0.16021 Eigenvalues --- 0.16035 0.16081 0.16099 0.16596 0.17331 Eigenvalues --- 0.18162 0.20030 0.20573 0.21750 0.22253 Eigenvalues --- 0.22528 0.22774 0.23235 0.23975 0.24144 Eigenvalues --- 0.24321 0.24403 0.24740 0.24973 0.25057 Eigenvalues --- 0.25165 0.25853 0.26909 0.27147 0.27848 Eigenvalues --- 0.28732 0.29489 0.30151 0.30532 0.32117 Eigenvalues --- 0.32676 0.33309 0.33812 0.34733 0.34968 Eigenvalues --- 0.35007 0.35067 0.35305 0.35577 0.35919 Eigenvalues --- 0.35944 0.35955 0.35997 0.36027 0.36082 Eigenvalues --- 0.36169 0.36370 0.36474 0.36558 0.36929 Eigenvalues --- 0.37431 0.41684 0.41919 0.42730 0.43088 Eigenvalues --- 0.43626 0.44585 0.45319 0.46427 0.46991 Eigenvalues --- 0.47184 0.47551 0.47972 0.48206 0.48389 Eigenvalues --- 0.48809 0.49909 0.50165 0.51445 0.52661 Eigenvalues --- 0.53547 0.53805 0.56227 0.57150 0.62110 Eigenvalues --- 0.65240 0.66627 1.28949 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-7.28620486D-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: 0.56956 0.43044 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003215 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 -0.00000 0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 -0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 -0.00000 0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 -0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 -0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 -0.00000 0.00000 0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 -0.00000 0.00000 0.00000 2.49663 R14 2.55516 -0.00000 -0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 -0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 -0.00000 -0.00000 0.00000 -0.00000 2.06056 R22 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 -0.00000 -0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 -0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 -0.00000 -0.00000 0.00000 -0.00000 2.05413 R27 2.05731 -0.00000 -0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 -0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 0.00000 0.00000 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-0.00000 -3.14101 D115 3.13999 0.00000 0.00000 -0.00000 -0.00000 3.13999 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D120 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00116 D121 0.00057 0.00000 -0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 -0.00000 -0.00000 0.00000 0.00000 3.14076 D123 3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.418750D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563793 2.599351 2 9 0 -3.557639 -0.956599 1.729438 3 9 0 -6.923136 -0.957270 -1.513386 4 8 0 -0.782903 0.324070 -1.209774 5 7 0 -2.191430 1.985876 0.816326 6 7 0 1.565463 -1.040965 0.233172 7 7 0 -1.983720 2.729461 -0.291387 8 7 0 -3.807476 3.454285 0.812051 9 7 0 8.668219 0.759199 -1.745496 10 6 0 -1.504156 -0.181161 -0.113056 11 6 0 -0.862874 -1.542503 0.272658 12 6 0 -1.381589 0.814054 1.060310 13 6 0 -2.968662 -0.393868 -0.487144 14 6 0 -0.774674 -2.470227 -0.935759 15 6 0 0.493705 -1.360433 0.886712 16 6 0 -3.929640 -0.773771 0.442637 17 6 0 -3.407237 -0.212324 -1.795937 18 6 0 2.658684 -0.932250 1.061401 19 6 0 -5.260514 -0.969840 0.133261 20 6 0 -4.733916 -0.398515 -2.159667 21 6 0 -3.287240 2.421206 1.450457 22 6 0 2.399401 -1.179330 2.382292 23 6 0 -5.637029 -0.774494 -1.183363 24 6 0 3.956216 -0.572928 0.480108 25 6 0 -2.977904 3.597056 -0.246100 26 6 0 5.120891 -0.526542 1.254028 27 6 0 4.038263 -0.268016 -0.882529 28 6 0 6.333161 -0.183604 0.688083 29 6 0 5.245815 0.075536 -1.460224 30 6 0 6.401967 0.119900 -0.675894 31 6 0 7.652150 0.472752 -1.265713 32 1 0 -1.515933 -1.984388 1.025800 33 1 0 -0.339394 1.116151 1.146238 34 1 0 -1.705971 0.376735 1.999338 35 1 0 -0.102079 -2.047209 -1.677540 36 1 0 -1.756511 -2.606828 -1.385831 37 1 0 -0.393728 -3.443819 -0.632914 38 1 0 -1.027708 1.259982 -1.300231 39 1 0 -2.679611 0.076270 -2.539478 40 1 0 -5.971674 -1.260243 0.890834 41 1 0 -5.066805 -0.256809 -3.176833 42 1 0 -3.654509 1.967388 2.355628 43 1 0 3.074138 -1.158235 3.220547 44 1 0 -3.100041 4.356486 -1.000037 45 1 0 5.085394 -0.764426 2.307535 46 1 0 3.139016 -0.303896 -1.478815 47 1 0 7.227481 -0.151421 1.293080 48 1 0 5.300212 0.310118 -2.513400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433559 0.000000 3 F 8.724415 4.673594 0.000000 4 O 4.518236 4.240075 6.279847 0.000000 5 N 4.941098 3.370231 6.039761 2.975001 0.000000 6 N 2.557699 5.337799 8.666821 3.075749 4.859638 7 N 5.852002 4.488651 6.283558 2.841003 1.350219 8 N 7.008564 4.512197 5.880206 4.799382 2.183541 9 N 9.328326 12.825393 15.687272 9.476288 11.224957 10 C 3.786436 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118853 6.345016 2.384973 3.809212 12 C 3.543196 2.884118 6.361623 2.398289 1.445177 13 C 4.970137 2.361524 4.124132 2.411467 2.822464 14 C 3.954049 4.139956 6.358166 2.807713 4.993381 15 C 1.743189 4.157722 7.805930 2.977001 4.291001 16 C 5.210346 1.351913 3.580603 3.719902 3.282783 17 C 6.197078 3.606221 3.605042 2.741977 3.624112 18 C 2.533413 6.252162 9.921765 4.310579 5.665609 19 C 6.521207 2.334039 2.340068 4.850459 4.315334 20 C 7.351732 4.101246 2.350015 4.127339 4.583240 21 C 5.785870 3.400076 5.780849 4.212661 1.338818 22 C 1.710243 5.996844 10.106201 5.028937 5.791935 23 C 7.462532 3.583495 1.340296 4.976955 4.846705 24 C 3.971303 7.626666 11.067160 5.110729 6.667389 25 C 6.971859 4.997461 6.157334 4.056986 2.084032 26 C 4.692077 8.702175 12.365383 6.453576 7.744280 27 C 4.963274 8.061900 11.001151 4.868397 6.839241 28 C 6.063137 9.975463 13.460106 7.382274 8.797258 29 C 6.277399 9.420193 12.212817 6.039034 8.009039 30 C 6.748278 10.302340 13.394777 7.207570 8.919364 31 C 8.171020 11.690737 14.647365 8.436549 10.174503 32 H 2.788262 2.391656 6.061377 3.296074 4.032762 33 H 3.236382 3.872146 7.397184 2.524854 2.072511 34 H 3.184864 2.297672 6.429433 3.339645 2.055364 35 H 4.387099 4.973713 6.909539 2.511034 5.181750 36 H 4.820560 3.958814 5.425065 3.093392 5.111905 37 H 3.909422 4.666615 7.042111 3.831607 5.900306 38 H 5.131324 4.526883 6.302199 0.971618 2.522100 39 H 6.390611 4.478994 4.486488 2.329597 3.891829 40 H 6.939270 2.573523 2.603334 5.817727 4.983280 41 H 8.299055 5.180616 2.589144 4.749585 5.407655 42 H 5.648278 2.991855 5.848659 4.864021 2.123768 43 H 2.442404 6.800333 11.063273 6.058196 6.587254 44 H 7.925024 5.990685 6.566247 4.655480 3.121625 45 H 4.420938 8.664475 12.603231 6.927712 7.920860 46 H 4.892842 7.454132 10.083402 3.980976 6.238941 47 H 6.759891 10.823933 14.448724 8.405749 9.670120 48 H 7.098052 9.902917 12.329499 6.221248 8.367792 6 7 8 9 10 6 N 0.000000 7 N 5.204610 0.000000 8 N 7.029285 2.251451 0.000000 9 N 7.589787 10.929784 13.017201 0.000000 10 C 3.206508 2.955251 4.401997 10.345354 0.000000 11 C 2.479903 4.452429 5.824905 10.010620 1.553470 12 C 3.579157 2.420420 3.594076 10.434280 1.543458 13 C 4.636364 3.280795 4.147264 11.761378 1.526422 14 C 2.980844 5.377152 6.881321 10.012647 2.539450 15 C 1.295314 4.924712 6.456567 8.845566 2.526196 16 C 5.505581 4.074068 4.245922 12.878042 2.557920 17 C 5.434305 3.597801 4.517280 12.114580 2.540626 18 C 1.375832 6.065483 7.817615 6.845011 4.390070 19 C 6.827078 4.960094 4.705843 14.160823 3.846156 20 C 6.769091 4.564897 4.953127 13.458419 3.829779 21 C 6.084170 2.197318 1.321159 12.486367 3.520835 22 C 2.309397 6.452825 7.903251 7.752071 4.739288 23 C 7.345302 5.140038 5.021107 14.398206 4.310249 24 C 2.448619 6.839870 8.752346 5.378740 5.506449 25 C 6.510232 1.320293 1.352130 12.080306 4.057654 26 C 3.734682 7.966515 9.785606 4.820146 6.773437 27 C 2.820812 6.752673 8.847754 4.820412 5.596252 28 C 4.865487 8.866556 10.774142 3.501954 7.878158 29 C 4.202280 7.789459 9.926796 3.501660 6.887878 30 C 5.056261 8.790756 10.842732 2.586243 7.931847 31 C 6.448703 9.944448 12.022050 1.159586 9.251712 32 H 3.318630 4.916725 5.905593 10.905242 2.132782 33 H 3.019159 2.715390 4.195968 9.467135 2.150700 34 H 3.978881 3.295434 3.911175 11.036027 2.194125 35 H 2.728377 5.317760 7.084806 9.208619 2.809905 36 H 4.013553 5.452101 6.765666 10.960588 2.750908 37 H 3.219043 6.383893 7.831056 10.050974 3.485432 38 H 3.790807 2.022645 4.123568 9.719056 1.926988 39 H 5.191960 3.546491 4.890380 11.396054 2.708411 40 H 7.568951 5.763606 5.188134 15.011823 4.704352 41 H 7.498667 5.171945 5.591898 13.846728 4.699460 42 H 6.387731 3.221642 2.148695 13.043334 3.915952 43 H 3.348770 7.282155 8.627445 7.722168 5.747030 44 H 7.240180 2.096561 2.144317 12.328346 4.891199 45 H 4.095042 8.302651 9.955759 5.620065 7.044262 46 H 2.439312 6.070722 8.223488 5.636788 4.841426 47 H 5.828649 9.780401 11.619071 3.483949 8.844184 48 H 4.828813 7.990384 10.192861 3.483506 7.232042 11 12 13 14 15 11 C 0.000000 12 C 2.538271 0.000000 13 C 2.516149 2.524379 0.000000 14 C 1.526015 3.890904 3.053867 0.000000 15 C 1.500173 2.876675 3.848339 2.482303 0.000000 16 C 3.166211 3.065171 1.390071 3.838195 4.484123 17 C 3.538679 3.648952 1.392209 3.573292 4.871562 18 C 3.660040 4.401521 5.861302 4.259339 2.213818 19 C 4.436959 4.368954 2.443201 4.849404 5.816467 20 C 4.712736 4.803818 2.431764 4.633091 6.126478 21 C 4.793303 2.523224 3.432263 5.994425 5.377188 22 C 3.901908 4.474047 6.137321 4.769761 2.429245 23 C 5.049990 5.066195 2.783843 5.155513 6.497264 24 C 4.920035 5.545495 6.994396 5.290155 3.574139 25 C 5.581893 3.464106 3.998207 6.491669 6.157275 26 C 6.148228 6.642061 8.275878 6.582611 4.716052 27 C 5.194220 5.858352 7.019199 5.293102 4.109438 28 C 7.334992 7.787891 9.378128 7.641128 5.960170 29 C 6.552635 7.128884 8.285219 6.557611 5.491145 30 C 7.512739 8.004998 9.386600 7.634164 6.288138 31 C 8.884452 9.334630 10.684515 8.932042 7.696547 32 H 1.090399 2.801878 2.632333 2.152491 2.108864 33 H 2.847037 1.088493 3.444001 4.169687 2.625811 34 H 2.715826 1.085470 2.893235 4.193722 3.015670 35 H 2.153325 4.161706 3.516799 1.086999 2.720663 36 H 2.163784 4.222156 2.678458 1.088682 3.432408 37 H 2.157582 4.687468 3.994212 1.088447 2.727140 38 H 3.217930 2.428217 2.676496 3.756504 3.736843 39 H 3.718746 3.897135 2.125242 3.561649 4.885983 40 H 5.153799 5.039872 3.415774 5.639974 6.466156 41 H 5.587936 5.716725 3.414003 5.323910 6.974931 42 H 4.944828 2.859055 3.758625 6.230497 5.517227 43 H 4.933333 5.330108 7.130684 5.814598 3.485154 44 H 6.436051 4.443753 4.779768 7.212176 7.011277 45 H 6.334668 6.772668 8.533191 6.911520 4.843301 46 H 4.540587 5.304040 6.188314 4.506092 3.702656 47 H 8.272256 8.666165 10.353227 8.624331 6.853509 48 H 7.012700 7.594197 8.542575 6.864657 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619214 6.743743 0.000000 19 C 1.380356 2.780337 7.973490 0.000000 20 C 2.749484 1.388180 8.081502 2.420999 0.000000 21 C 3.411196 4.181980 6.837473 4.138600 4.803821 22 C 6.632005 7.218707 1.368586 7.986007 8.492542 23 C 2.357765 2.379759 8.595505 1.383266 1.382079 24 C 7.888502 7.715624 1.466494 9.231790 9.083899 25 C 4.525957 4.134937 7.348149 5.119645 4.765491 26 C 9.090192 9.062560 2.502832 10.451134 10.430097 27 C 8.093165 7.501525 2.474532 9.380386 8.865621 28 C 10.282686 10.052191 3.768504 11.633542 11.429613 29 C 9.409101 8.664346 3.750663 10.677779 10.015437 30 C 10.430333 9.878530 4.258800 11.741197 11.246253 31 C 11.773281 11.093265 5.685437 13.068095 12.448811 32 H 2.762545 3.831377 4.305309 3.980932 4.797667 33 H 4.117854 4.453415 3.632027 5.440120 5.703950 34 H 2.948166 4.200644 4.652245 4.234416 5.202575 35 H 4.557084 3.782181 4.045583 5.572179 4.940096 36 H 3.380219 2.937130 5.318561 4.155166 3.786873 37 H 4.559455 4.569072 4.300685 5.513003 5.517434 38 H 3.949044 2.841754 4.896190 4.994362 4.150327 39 H 3.343374 1.079620 6.517732 3.859914 2.142392 40 H 2.146494 3.859172 8.638272 1.078888 3.402966 41 H 3.828963 2.159402 8.837535 3.391557 1.079594 42 H 3.353980 4.695506 7.066777 4.018142 5.210614 43 H 7.544369 8.250338 2.210335 8.890064 9.512601 44 H 5.393430 4.647780 8.085986 5.858478 5.159877 45 H 9.205909 9.448179 2.733119 10.573905 10.793916 46 H 7.340208 6.554570 2.660497 8.578716 7.902883 47 H 11.206780 11.074429 4.640828 12.568413 12.452210 48 H 9.752084 8.752564 4.615230 10.962301 10.065337 21 22 23 24 25 21 C 0.000000 22 C 6.794855 0.000000 23 C 4.761410 8.801250 0.000000 24 C 7.897725 2.531739 9.738487 0.000000 25 C 2.087251 7.657526 5.201909 8.123925 0.000000 26 C 8.912041 3.017552 11.033368 1.399133 9.211131 27 C 8.144797 3.765025 9.693209 1.398743 8.035572 28 C 9.995917 4.397304 12.130001 2.417581 10.092672 29 C 9.315968 4.943854 10.919501 2.418359 9.027999 30 C 10.183226 5.202022 12.082834 2.792498 10.012857 31 C 11.438720 6.605202 13.347835 4.219155 11.126498 32 H 4.767298 4.221140 4.829875 5.677535 5.908266 33 H 3.238134 3.781278 6.088228 4.663581 3.880106 34 H 2.642261 4.407048 5.187305 5.938879 4.126775 35 H 6.316356 4.846942 5.700850 4.826873 6.494391 36 H 5.972335 5.788618 4.296145 6.344582 6.424870 37 H 6.863772 4.692647 5.909357 5.329432 7.510094 38 H 3.744357 5.590733 5.039701 5.600774 3.221238 39 H 4.667710 7.183085 3.362910 7.319396 4.212422 40 H 4.590472 8.503286 2.156440 9.960125 5.817957 41 H 5.634752 9.354097 2.137071 9.741050 5.273043 42 H 1.077113 6.822930 4.896198 8.239776 3.143660 43 H 7.510842 1.076284 9.768629 2.937797 8.441424 44 H 3.128142 8.504662 5.726856 8.733883 1.077067 45 H 8.999101 2.718877 11.276384 2.156665 9.516320 46 H 7.569913 4.027600 8.793618 2.139527 7.358922 47 H 10.826012 5.055032 13.115511 3.397024 10.980439 48 H 9.690881 5.882258 11.071072 3.398115 9.190855 26 27 28 29 30 26 C 0.000000 27 C 2.409107 0.000000 28 C 1.381122 2.782177 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446643 1.426657 32 H 6.798885 6.118557 8.060096 7.492986 8.367611 33 H 5.703050 5.019531 6.813389 6.250687 7.053980 34 H 6.926576 6.458876 8.164620 7.770883 8.541750 35 H 6.179477 4.576025 7.105034 5.757886 6.928367 36 H 7.654744 6.269191 8.695742 7.498879 8.631327 37 H 6.517828 5.458074 7.591118 6.698862 7.673552 38 H 6.893561 5.307854 7.760137 6.386361 7.542523 39 H 8.694936 6.927759 9.576782 7.998574 9.270917 40 H 11.122734 10.214116 12.353510 11.538797 12.548562 41 H 11.112805 9.389686 12.037531 10.459796 11.744332 42 H 9.189171 8.640684 10.351861 9.866894 10.664710 43 H 2.907822 4.307813 4.240815 5.305467 5.281129 44 H 9.823874 8.506186 10.604125 9.391039 10.408741 45 H 1.080614 3.394026 2.125300 3.863584 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372351 3.318447 0.000000 34 H 9.911822 2.561014 1.772582 0.000000 35 H 8.163816 3.051389 4.246986 4.686940 0.000000 36 H 9.900563 2.502254 4.720187 4.512601 1.770709 37 H 8.970849 2.478026 4.895065 4.821552 1.768282 38 H 8.715553 4.021781 2.545521 3.482431 3.454948 39 H 10.417532 4.279213 4.488037 4.651785 3.449025 40 H 13.901890 4.516219 6.118419 4.701563 6.455075 41 H 12.882409 5.766745 6.551517 6.203977 5.486521 42 H 11.966144 4.685988 3.630043 2.540456 6.708441 43 H 6.613988 5.154434 4.596498 5.166907 5.905072 44 H 11.435191 6.842522 4.767330 5.174756 7.103105 45 H 4.570224 6.834374 5.857773 6.893466 6.666050 46 H 4.584428 5.546684 4.583315 6.002892 3.685557 47 H 2.667837 8.937477 7.673715 8.976877 8.132715 48 H 2.667356 8.015643 6.771101 8.334018 5.953185 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935822 4.793014 0.000000 39 H 3.063010 4.609910 2.380271 0.000000 40 H 4.976353 6.180881 5.966163 4.938723 0.000000 41 H 4.437152 6.202113 4.704954 2.493162 4.286208 42 H 6.206799 6.988936 4.556952 5.337491 4.234675 43 H 6.830249 5.665611 6.565847 8.234532 9.341556 44 H 7.102229 8.264603 3.738050 4.568029 6.585539 45 H 7.990435 6.770979 7.381343 9.192149 11.158477 46 H 5.410945 4.801556 4.454121 5.926715 9.462267 47 H 9.691115 8.522451 8.767296 10.625010 13.251754 48 H 7.718635 7.074548 6.512803 7.983292 11.878984 41 42 43 44 45 41 H 0.000000 42 H 6.127785 0.000000 43 H 10.392978 7.469424 0.000000 44 H 5.467092 4.156406 9.292253 0.000000 45 H 11.550026 9.157021 2.243619 10.206131 0.000000 46 H 8.379796 8.124880 4.776830 7.802194 4.282163 47 H 13.082075 11.137149 4.688183 11.499449 2.448149 48 H 10.403682 10.326713 6.323734 9.446037 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901094 0.0620184 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3315114433 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2916959731 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1329 229. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3101 590. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000675 -0.000003231 -0.000001932 2 9 0.000000433 -0.000003341 -0.000000783 3 9 0.000000118 0.000000046 -0.000000537 4 8 -0.000000241 0.000001386 0.000000637 5 7 -0.000000383 -0.000001803 0.000002978 6 7 0.000000272 0.000000100 -0.000001370 7 7 -0.000000808 -0.000000030 0.000003932 8 7 -0.000000869 -0.000002165 0.000004974 9 7 -0.000000359 0.000004783 0.000000369 10 6 -0.000000005 -0.000000244 -0.000000004 11 6 0.000000497 -0.000000703 -0.000001833 12 6 -0.000000168 -0.000001902 0.000001269 13 6 0.000000111 -0.000000189 -0.000000076 14 6 0.000000574 0.000001074 -0.000003066 15 6 0.000000404 -0.000001044 -0.000001783 16 6 0.000000229 -0.000001686 -0.000000572 17 6 -0.000000192 0.000001425 0.000000067 18 6 0.000000456 -0.000000636 -0.000001300 19 6 0.000000179 -0.000001685 -0.000000745 20 6 -0.000000098 0.000001534 0.000000038 21 6 -0.000000778 -0.000002727 0.000003591 22 6 0.000000489 -0.000002483 -0.000001766 23 6 0.000000125 -0.000000035 -0.000000354 24 6 0.000000097 0.000000450 -0.000000971 25 6 -0.000001138 -0.000000593 0.000005242 26 6 0.000000193 -0.000000222 -0.000001064 27 6 -0.000000032 0.000002304 -0.000000507 28 6 0.000000109 0.000000874 -0.000000722 29 6 -0.000000173 0.000003444 -0.000000248 30 6 -0.000000093 0.000002696 -0.000000226 31 6 -0.000000323 0.000003843 0.000000078 32 1 0.000000620 -0.000001815 -0.000002383 33 1 -0.000000216 -0.000001626 0.000001632 34 1 0.000000031 -0.000003147 0.000000838 35 1 0.000000407 0.000002194 -0.000002584 36 1 0.000000566 0.000001337 -0.000003196 37 1 0.000000893 0.000000720 -0.000004415 38 1 -0.000000493 0.000001446 0.000001914 39 1 -0.000000265 0.000002620 0.000000463 40 1 0.000000423 -0.000002886 -0.000001014 41 1 -0.000000227 0.000002787 0.000000253 42 1 -0.000000375 -0.000004211 0.000003124 43 1 0.000000572 -0.000003434 -0.000001672 44 1 -0.000001345 0.000000404 0.000006257 45 1 0.000000397 -0.000001649 -0.000001327 46 1 -0.000000068 0.000002863 -0.000000562 47 1 0.000000117 0.000000312 -0.000000717 48 1 -0.000000339 0.000004845 0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006257 RMS 0.000001818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000030 Search for a local minimum. Step number 115 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 115 DE= 6.37D-12 DEPred=-2.42D-11 R=-2.63D-01 Trust test=-2.63D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00085 0.00305 0.00360 0.00400 0.00648 Eigenvalues --- 0.00818 0.00975 0.01314 0.01472 0.01599 Eigenvalues --- 0.01783 0.01878 0.01973 0.02122 0.02128 Eigenvalues --- 0.02176 0.02181 0.02196 0.02230 0.02234 Eigenvalues --- 0.02243 0.02248 0.02256 0.02285 0.02294 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02484 Eigenvalues --- 0.02538 0.02606 0.03163 0.03508 0.04019 Eigenvalues --- 0.04945 0.05225 0.05270 0.05387 0.05628 Eigenvalues --- 0.05676 0.05746 0.06040 0.06627 0.06779 Eigenvalues --- 0.07684 0.08261 0.08440 0.09309 0.12587 Eigenvalues --- 0.14667 0.15317 0.15543 0.15990 0.15997 Eigenvalues --- 0.16001 0.16003 0.16008 0.16016 0.16021 Eigenvalues --- 0.16037 0.16079 0.16102 0.16641 0.17327 Eigenvalues --- 0.18185 0.20039 0.20562 0.21839 0.22235 Eigenvalues --- 0.22564 0.22800 0.23169 0.24007 0.24064 Eigenvalues --- 0.24276 0.24408 0.24737 0.24977 0.25055 Eigenvalues --- 0.25165 0.25830 0.26829 0.27180 0.27846 Eigenvalues --- 0.28714 0.29503 0.30166 0.30548 0.32355 Eigenvalues --- 0.32654 0.33293 0.33901 0.34719 0.34966 Eigenvalues --- 0.35007 0.35058 0.35306 0.35577 0.35922 Eigenvalues --- 0.35941 0.35958 0.36001 0.36026 0.36077 Eigenvalues --- 0.36160 0.36333 0.36483 0.36564 0.36892 Eigenvalues --- 0.37347 0.41598 0.41912 0.42695 0.43093 Eigenvalues --- 0.43616 0.44664 0.45408 0.46414 0.46990 Eigenvalues --- 0.47088 0.47563 0.47954 0.48241 0.48396 Eigenvalues --- 0.48711 0.49720 0.50129 0.51267 0.52647 Eigenvalues --- 0.53525 0.53751 0.56048 0.57164 0.62252 Eigenvalues --- 0.65222 0.66549 1.28978 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-1.18789970D-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: 0.66897 0.33103 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001583 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 -0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 -0.00000 0.00000 -0.00000 1.83609 R7 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 0.00000 -0.00000 0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 -0.00000 -0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 0.00000 -0.00000 0.00000 0.00000 2.59995 R12 2.49499 -0.00000 -0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 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0.00000 2.04019 R32 2.58625 -0.00000 -0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 -0.00000 -0.00000 0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 -0.00000 0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 -0.00000 0.00000 -0.00000 2.03880 R36 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 -0.00000 -0.00000 0.00000 -0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 -0.00000 -0.00000 0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 -0.00000 0.00000 0.00000 2.64324 R42 2.03536 -0.00000 -0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 0.00000 0.00000 -0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 0.00000 0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 -0.00000 -0.00000 0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 -0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R51 2.69599 -0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 -0.00000 -0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 -0.00000 0.00000 0.00000 0.00000 1.86440 A3 2.09306 0.00000 -0.00000 -0.00000 -0.00000 2.09306 A4 1.91285 -0.00000 -0.00000 -0.00000 -0.00000 1.91285 A5 2.26836 0.00000 0.00000 -0.00000 -0.00000 2.26836 A6 1.95327 0.00000 0.00000 0.00000 0.00000 1.95327 A7 1.79047 0.00000 0.00000 -0.00000 -0.00000 1.79047 A8 1.79172 0.00000 0.00000 0.00000 0.00000 1.79172 A9 1.87204 0.00000 0.00000 -0.00000 -0.00000 1.87204 A10 1.89699 -0.00000 -0.00000 0.00000 -0.00000 1.89699 A11 1.92939 0.00000 -0.00000 0.00000 0.00000 1.92939 A12 1.92145 0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91219 -0.00000 0.00000 0.00000 0.00000 1.91219 A14 1.93088 -0.00000 0.00000 -0.00000 -0.00000 1.93088 A15 1.93906 -0.00000 -0.00000 -0.00000 -0.00000 1.93906 A16 1.94827 0.00000 -0.00000 -0.00000 -0.00000 1.94826 A17 1.85396 -0.00000 0.00000 0.00000 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0.00000 0.00001 -0.81325 D7 1.30911 -0.00000 0.00000 0.00000 0.00000 1.30911 D8 3.02682 -0.00000 -0.00000 -0.00000 -0.00001 3.02681 D9 0.01442 -0.00000 -0.00000 0.00000 0.00000 0.01442 D10 -1.01124 -0.00000 -0.00000 -0.00000 -0.00001 -1.01124 D11 1.06463 -0.00000 -0.00000 -0.00000 -0.00001 1.06462 D12 3.13167 -0.00000 -0.00000 -0.00000 -0.00001 3.13166 D13 1.97132 -0.00000 -0.00000 -0.00001 -0.00001 1.97131 D14 -2.23599 -0.00000 -0.00000 -0.00001 -0.00001 -2.23601 D15 -0.16896 -0.00000 -0.00000 -0.00001 -0.00001 -0.16897 D16 -0.02078 0.00000 0.00000 -0.00000 -0.00000 -0.02078 D17 3.12736 0.00000 0.00000 0.00000 0.00000 3.12736 D18 -3.01616 0.00000 0.00000 0.00000 0.00001 -3.01615 D19 0.13198 0.00000 0.00000 0.00001 0.00001 0.13199 D20 -0.00466 0.00000 0.00000 -0.00000 0.00000 -0.00466 D21 3.13141 0.00000 0.00000 0.00000 0.00000 3.13141 D22 0.00069 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D23 -3.13929 -0.00000 0.00000 -0.00000 -0.00000 -3.13929 D24 -0.00381 0.00000 0.00000 -0.00000 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3.13806 0.00000 -0.00000 -0.00000 -0.00000 3.13806 D97 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D98 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D99 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D100 3.14057 -0.00000 -0.00000 0.00000 0.00000 3.14057 D101 -3.13968 -0.00000 0.00000 -0.00000 0.00000 -3.13968 D102 0.00714 -0.00000 0.00000 -0.00000 0.00000 0.00714 D103 0.00222 -0.00000 0.00000 -0.00000 0.00000 0.00222 D104 -3.13415 0.00000 0.00000 -0.00000 0.00000 -3.13415 D105 3.14051 0.00000 -0.00000 0.00000 -0.00000 3.14051 D106 0.00050 0.00000 -0.00000 0.00000 -0.00000 0.00050 D107 -0.00138 -0.00000 -0.00000 0.00000 -0.00000 -0.00138 D108 -3.14139 0.00000 -0.00000 0.00000 -0.00000 -3.14139 D109 -0.00167 0.00000 -0.00000 0.00000 -0.00000 -0.00167 D110 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D111 3.13478 -0.00000 -0.00000 0.00000 -0.00000 3.13478 D112 -0.00398 -0.00000 -0.00000 0.00000 -0.00000 -0.00398 D113 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D114 -3.14101 0.00000 0.00000 -0.00000 0.00000 -3.14101 D115 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13902 -0.00000 -0.00000 0.00000 -0.00000 3.13902 D120 -0.00116 -0.00000 -0.00000 0.00000 -0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 -0.00000 0.00000 0.00057 D122 3.14076 -0.00000 -0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 -0.00000 0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.144628D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747131 -1.563766 2.599360 2 9 0 -3.557643 -0.956613 1.729434 3 9 0 -6.923128 -0.957281 -1.513404 4 8 0 -0.782900 0.324082 -1.209760 5 7 0 -2.191444 1.985878 0.816335 6 7 0 1.565466 -1.040962 0.233176 7 7 0 -1.983723 2.729470 -0.291372 8 7 0 -3.807503 3.454273 0.812041 9 7 0 8.668225 0.759169 -1.745513 10 6 0 -1.504157 -0.181155 -0.113047 11 6 0 -0.862871 -1.542496 0.272667 12 6 0 -1.381600 0.814058 1.060322 13 6 0 -2.968660 -0.393866 -0.487142 14 6 0 -0.774669 -2.470218 -0.935751 15 6 0 0.493708 -1.360422 0.886720 16 6 0 -3.929640 -0.773780 0.442632 17 6 0 -3.407231 -0.212316 -1.795936 18 6 0 2.658688 -0.932242 1.061403 19 6 0 -5.260512 -0.969853 0.133250 20 6 0 -4.733908 -0.398511 -2.159672 21 6 0 -3.287267 2.421196 1.450450 22 6 0 2.399405 -1.179308 2.382296 23 6 0 -5.637023 -0.774500 -1.183375 24 6 0 3.956221 -0.572928 0.480106 25 6 0 -2.977916 3.597056 -0.246096 26 6 0 5.120899 -0.526554 1.254021 27 6 0 4.038264 -0.268013 -0.882530 28 6 0 6.333170 -0.183623 0.688072 29 6 0 5.245817 0.075532 -1.460229 30 6 0 6.401972 0.119884 -0.675904 31 6 0 7.652156 0.472729 -1.265727 32 1 0 -1.515928 -1.984383 1.025809 33 1 0 -0.339407 1.116159 1.146257 34 1 0 -1.705987 0.376737 1.999347 35 1 0 -0.102077 -2.047198 -1.677533 36 1 0 -1.756506 -2.606822 -1.385822 37 1 0 -0.393719 -3.443809 -0.632907 38 1 0 -1.027705 1.259994 -1.300214 39 1 0 -2.679604 0.076286 -2.539472 40 1 0 -5.971673 -1.260265 0.890819 41 1 0 -5.066793 -0.256800 -3.176838 42 1 0 -3.654547 1.967370 2.355613 43 1 0 3.074142 -1.158205 3.220551 44 1 0 -3.100048 4.356489 -1.000032 45 1 0 5.085404 -0.764442 2.307527 46 1 0 3.139015 -0.303884 -1.478813 47 1 0 7.227493 -0.151450 1.293065 48 1 0 5.300211 0.310117 -2.513405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433564 0.000000 3 F 8.724421 4.673594 0.000000 4 O 4.518226 4.240075 6.279847 0.000000 5 N 4.941090 3.370238 6.039760 2.974999 0.000000 6 N 2.557699 5.337804 8.666820 3.075750 4.859651 7 N 5.851989 4.488662 6.283567 2.841004 1.350219 8 N 7.008560 4.512201 5.880189 4.799375 2.183541 9 N 9.328326 12.825405 15.687267 9.476291 11.224985 10 C 3.786431 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118850 6.345016 2.384973 3.809212 12 C 3.543188 2.884121 6.361622 2.398289 1.445177 13 C 4.970137 2.361524 4.124132 2.411467 2.822463 14 C 3.954054 4.139946 6.358160 2.807715 4.993380 15 C 1.743189 4.157725 7.805932 2.976997 4.291004 16 C 5.210349 1.351913 3.580603 3.719902 3.282787 17 C 6.197078 3.606222 3.605042 2.741977 3.624107 18 C 2.533413 6.252170 9.921767 4.310576 5.665621 19 C 6.521212 2.334039 2.340068 4.850459 4.315336 20 C 7.351734 4.101246 2.350015 4.127339 4.583235 21 C 5.785869 3.400078 5.780832 4.212655 1.338818 22 C 1.710243 5.996853 10.106205 5.028928 5.791937 23 C 7.462536 3.583495 1.340296 4.976956 4.846704 24 C 3.971303 7.626676 11.067160 5.110728 6.667407 25 C 6.971848 4.997469 6.157333 4.056981 2.084033 26 C 4.692078 8.702188 12.365385 6.453577 7.744304 27 C 4.963274 8.061906 11.001145 4.868396 6.839256 28 C 6.063138 9.975476 13.460106 7.382275 8.797285 29 C 6.277399 9.420201 12.212811 6.039035 8.009058 30 C 6.748278 10.302351 13.394774 7.207572 8.919389 31 C 8.171020 11.690749 14.647360 8.436552 10.174530 32 H 2.788265 2.391652 6.061382 3.296075 4.032762 33 H 3.236367 3.872147 7.397184 2.524854 2.072510 34 H 3.184863 2.297674 6.429431 3.339645 2.055364 35 H 4.387103 4.973704 6.909529 2.511036 5.181749 36 H 4.820564 3.958800 5.425057 3.093397 5.111903 37 H 3.909431 4.666606 7.042107 3.831608 5.900306 38 H 5.131310 4.526886 6.302203 0.971618 2.522097 39 H 6.390609 4.478994 4.486488 2.329597 3.891822 40 H 6.939277 2.573523 2.603335 5.817727 4.983284 41 H 8.299057 5.180616 2.589144 4.749585 5.407649 42 H 5.648283 2.991850 5.848632 4.864014 2.123768 43 H 2.442404 6.800342 11.063278 6.058186 6.587254 44 H 7.925012 5.990695 6.566250 4.655476 3.121625 45 H 4.420939 8.664490 12.603236 6.927712 7.920886 46 H 4.892842 7.454135 10.083394 3.980973 6.238951 47 H 6.759891 10.823948 14.448726 8.405752 9.670150 48 H 7.098052 9.902922 12.329490 6.221249 8.367810 6 7 8 9 10 6 N 0.000000 7 N 5.204618 0.000000 8 N 7.029297 2.251451 0.000000 9 N 7.589787 10.929804 13.017237 0.000000 10 C 3.206513 2.955253 4.401992 10.345361 0.000000 11 C 2.479903 4.452431 5.824902 10.010619 1.553470 12 C 3.579171 2.420420 3.594076 10.434304 1.543458 13 C 4.636366 3.280801 4.147253 11.761381 1.526422 14 C 2.980839 5.377155 6.881312 10.012637 2.539450 15 C 1.295314 4.924711 6.456569 8.845566 2.526196 16 C 5.505583 4.074078 4.245917 12.878047 2.557919 17 C 5.434305 3.597804 4.517260 12.114576 2.540626 18 C 1.375832 6.065486 7.817629 6.845011 4.390073 19 C 6.827080 4.960105 4.705835 14.160825 3.846155 20 C 6.769090 4.564901 4.953105 13.458414 3.829779 21 C 6.084186 2.197318 1.321159 12.486405 3.520829 22 C 2.309396 6.452818 7.903258 7.752071 4.739287 23 C 7.345302 5.140046 5.021090 14.398203 4.310249 24 C 2.448619 6.839879 8.752367 5.378740 5.506454 25 C 6.510240 1.320293 1.352130 12.080333 4.057652 26 C 3.734682 7.966530 9.785638 4.820146 6.773444 27 C 2.820812 6.752681 8.847771 4.820412 5.596256 28 C 4.865486 8.866574 10.774178 3.501954 7.878165 29 C 4.202281 7.789471 9.926818 3.501660 6.887883 30 C 5.056261 8.790773 10.842763 2.586243 7.931854 31 C 6.448702 9.944467 12.022085 1.159586 9.251719 32 H 3.318629 4.916727 5.905590 10.905240 2.132783 33 H 3.019177 2.715386 4.195970 9.467165 2.150700 34 H 3.978898 3.295434 3.911176 11.036054 2.194125 35 H 2.728373 5.317762 7.084797 9.208610 2.809904 36 H 4.013549 5.452106 6.765653 10.960579 2.750908 37 H 3.219034 6.383896 7.831049 10.050957 3.485432 38 H 3.790808 2.022645 4.123562 9.719063 1.926988 39 H 5.191959 3.546489 4.890357 11.396048 2.708411 40 H 7.568953 5.763619 5.188131 15.011828 4.704352 41 H 7.498665 5.171948 5.591872 13.846718 4.699460 42 H 6.387749 3.221642 2.148695 13.043377 3.915944 43 H 3.348770 7.282144 8.627451 7.722168 5.747027 44 H 7.240186 2.096561 2.144317 12.328369 4.891198 45 H 4.095041 8.302666 9.955794 5.620065 7.044269 46 H 2.439313 6.070725 8.223495 5.636788 4.841428 47 H 5.828648 9.780421 11.619112 3.483948 8.844192 48 H 4.828814 7.990394 10.192879 3.483507 7.232046 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053864 0.000000 15 C 1.500173 2.876679 3.848340 2.482303 0.000000 16 C 3.166210 3.065172 1.390071 3.838187 4.484124 17 C 3.538681 3.648950 1.392209 3.573293 4.871562 18 C 3.660040 4.401533 5.861304 4.259336 2.213818 19 C 4.436958 4.368954 2.443201 4.849396 5.816469 20 C 4.712738 4.803816 2.431764 4.633090 6.126479 21 C 4.793299 2.523224 3.432251 5.994417 5.377193 22 C 3.901908 4.474050 6.137322 4.769763 2.429245 23 C 5.049990 5.066193 2.783843 5.155508 6.497266 24 C 4.920034 5.545513 6.994398 5.290149 3.574139 25 C 5.581892 3.464105 3.998205 6.491666 6.157275 26 C 6.148228 6.642083 8.275882 6.582603 4.716052 27 C 5.194219 5.858368 7.019199 5.293097 4.109438 28 C 7.334991 7.787914 9.378132 7.641119 5.960170 29 C 6.552634 7.128903 8.285220 6.557605 5.491145 30 C 7.512738 8.005020 9.386603 7.634156 6.288138 31 C 8.884451 9.334653 10.684518 8.932033 7.696547 32 H 1.090399 2.801876 2.632336 2.152491 2.108865 33 H 2.847037 1.088493 3.444001 4.169690 2.625814 34 H 2.715828 1.085470 2.893233 4.193722 3.015679 35 H 2.153325 4.161708 3.516793 1.086999 2.720664 36 H 2.163783 4.222155 2.678454 1.088682 3.432408 37 H 2.157582 4.687469 3.994210 1.088447 2.727140 38 H 3.217930 2.428216 2.676499 3.756507 3.736838 39 H 3.718749 3.897132 2.125242 3.561654 4.885983 40 H 5.153797 5.039873 3.415774 5.639964 6.466158 41 H 5.587939 5.716722 3.414003 5.323910 6.974931 42 H 4.944823 2.859055 3.758608 6.230487 5.517234 43 H 4.933333 5.330108 7.130685 5.814601 3.485155 44 H 6.436050 4.443752 4.779769 7.212173 7.011275 45 H 6.334667 6.772690 8.533197 6.911512 4.843301 46 H 4.540587 5.304051 6.188312 4.506089 3.702656 47 H 8.272255 8.666190 10.353233 8.624321 6.853509 48 H 7.012700 7.594214 8.542574 6.864651 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619218 6.743742 0.000000 19 C 1.380356 2.780337 7.973494 0.000000 20 C 2.749484 1.388180 8.081501 2.420999 0.000000 21 C 3.411189 4.181961 6.837491 4.138590 4.803800 22 C 6.632010 7.218706 1.368586 7.986013 8.492542 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888507 7.715622 1.466493 9.231794 9.083896 25 C 4.525961 4.134928 7.348156 5.119649 4.765483 26 C 9.090200 9.062560 2.502832 10.451141 10.430097 27 C 8.093167 7.501521 2.474532 9.380385 8.865614 28 C 10.282694 10.052190 3.768504 11.633548 11.429612 29 C 9.409103 8.664341 3.750663 10.677779 10.015430 30 C 10.430338 9.878527 4.258800 11.741200 11.246249 31 C 11.773286 11.093262 5.685437 13.068098 12.448806 32 H 2.762546 3.831383 4.305309 3.980935 4.797674 33 H 4.117855 4.453413 3.632041 5.440120 5.703948 34 H 2.948166 4.200641 4.652263 4.234415 5.202572 35 H 4.557075 3.782176 4.045580 5.572168 4.940089 36 H 3.380207 2.937132 5.318559 4.155154 3.786872 37 H 4.559449 4.569074 4.300680 5.512996 5.517435 38 H 3.949047 2.841756 4.896185 4.994366 4.150330 39 H 3.343374 1.079620 6.517729 3.859914 2.142392 40 H 2.146494 3.859172 8.638277 1.078888 3.402966 41 H 3.828962 2.159402 8.837532 3.391557 1.079593 42 H 3.353964 4.695483 7.066800 4.018122 5.210587 43 H 7.544374 8.250337 2.210335 8.890071 9.512601 44 H 5.393436 4.647774 8.085989 5.858486 5.159872 45 H 9.205919 9.448181 2.733118 10.573914 10.793918 46 H 7.340207 6.554562 2.660497 8.578713 7.902875 47 H 11.206790 11.074429 4.640827 12.568421 12.452210 48 H 9.752084 8.752557 4.615230 10.962298 10.065328 21 22 23 24 25 21 C 0.000000 22 C 6.794866 0.000000 23 C 4.761393 8.801253 0.000000 24 C 7.897750 2.531739 9.738487 0.000000 25 C 2.087250 7.657524 5.201908 8.123939 0.000000 26 C 8.912075 3.017553 11.033371 1.399133 9.211152 27 C 8.144817 3.765025 9.693205 1.398743 8.035582 28 C 9.995955 4.397305 12.130003 2.417581 10.092696 29 C 9.315993 4.943854 10.919497 2.418359 9.028014 30 C 10.183259 5.202022 12.082833 2.792498 10.012879 31 C 11.438755 6.605202 13.347833 4.219155 11.126522 32 H 4.767294 4.221141 4.829879 5.677535 5.908266 33 H 3.238137 3.781277 6.088227 4.663603 3.880106 34 H 2.642262 4.407059 5.187303 5.938901 4.126775 35 H 6.316348 4.846943 5.700840 4.826868 6.494387 36 H 5.972322 5.788619 4.296138 6.344577 6.424867 37 H 6.863765 4.692649 5.909353 5.329421 7.510091 38 H 3.744351 5.590721 5.039705 5.600773 3.221233 39 H 4.667691 7.183081 3.362910 7.319392 4.212408 40 H 4.590465 8.503294 2.156440 9.960130 5.817965 41 H 5.634729 9.354096 2.137071 9.741045 5.273031 42 H 1.077113 6.822948 4.896172 8.239807 3.143660 43 H 7.510852 1.076284 9.768633 2.937797 8.441419 44 H 3.128142 8.504656 5.726858 8.733893 1.077067 45 H 8.999139 2.718878 11.276389 2.156665 9.516343 46 H 7.569924 4.027599 8.793611 2.139527 7.358924 47 H 10.826054 5.055032 13.115514 3.397023 10.980468 48 H 9.690902 5.882258 11.071065 3.398115 9.190868 26 27 28 29 30 26 C 0.000000 27 C 2.409107 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446643 1.426657 32 H 6.798884 6.118556 8.060095 7.492985 8.367610 33 H 5.703075 5.019553 6.813417 6.250712 7.054008 34 H 6.926602 6.458896 8.164648 7.770905 8.541776 35 H 6.179470 4.576019 7.105026 5.757879 6.928359 36 H 7.654737 6.269186 8.695734 7.498873 8.631320 37 H 6.517813 5.458065 7.591102 6.698850 7.673537 38 H 6.893563 5.307854 7.760142 6.386363 7.542527 39 H 8.694933 6.927752 9.576778 7.998566 9.270912 40 H 11.122743 10.214116 12.353519 11.538798 12.548566 41 H 11.112802 9.389678 12.037527 10.459786 11.744324 42 H 9.189212 8.640709 10.351905 9.866923 10.664749 43 H 2.907823 4.307813 4.240816 5.305467 5.281129 44 H 9.823891 8.506193 10.604146 9.391051 10.408758 45 H 1.080614 3.394026 2.125301 3.863584 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764338 0.000000 33 H 8.372380 3.318444 0.000000 34 H 9.911849 2.561013 1.772582 0.000000 35 H 8.163807 3.051389 4.246992 4.686942 0.000000 36 H 9.900555 2.502253 4.720189 4.512598 1.770709 37 H 8.970832 2.478026 4.895067 4.821553 1.768282 38 H 8.715559 4.021782 2.545519 3.482429 3.454949 39 H 10.417526 4.279220 4.488035 4.651782 3.449024 40 H 13.901895 4.516219 6.118420 4.701562 6.455064 41 H 12.882400 5.766752 6.551515 6.203973 5.486516 42 H 11.966185 4.685982 3.630049 2.540458 6.708432 43 H 6.613988 5.154436 4.596493 5.166916 5.905074 44 H 11.435212 6.842523 4.767329 5.174756 7.103101 45 H 4.570224 6.834372 5.857797 6.893494 6.666043 46 H 4.584428 5.546683 4.583332 6.002906 3.685554 47 H 2.667837 8.937476 7.673745 8.976908 8.132706 48 H 2.667356 8.015642 6.771124 8.334037 5.953178 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935829 4.793015 0.000000 39 H 3.063020 4.609916 2.380271 0.000000 40 H 4.976338 6.180872 5.966167 4.938723 0.000000 41 H 4.437155 6.202115 4.704956 2.493162 4.286208 42 H 6.206781 6.988927 4.556946 5.337469 4.234657 43 H 6.830251 5.665615 6.565833 8.234527 9.341566 44 H 7.102228 8.264601 3.738047 4.568017 6.585550 45 H 7.990428 6.770964 7.381345 9.192148 11.158489 46 H 5.410942 4.801551 4.454118 5.926706 9.462265 47 H 9.691106 8.522433 8.767301 10.625007 13.251764 48 H 7.718630 7.074537 6.512805 7.983283 11.878982 41 42 43 44 45 41 H 0.000000 42 H 6.127756 0.000000 43 H 10.392976 7.469444 0.000000 44 H 5.467084 4.156406 9.292243 0.000000 45 H 11.550026 9.157066 2.243621 10.206150 0.000000 46 H 8.379785 8.124894 4.776829 7.802193 4.282163 47 H 13.082072 11.137198 4.688185 11.499474 2.448149 48 H 10.403669 10.326738 6.323733 9.446046 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901097 0.0620183 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3313475852 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2915321031 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 988. Iteration 1 A*A^-1 deviation from orthogonality is 3.81D-15 for 3306 2786. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1624. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3327 2776. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000655 -0.000003275 -0.000001966 2 9 0.000000385 -0.000003298 -0.000000842 3 9 0.000000103 0.000000047 -0.000000535 4 8 -0.000000219 0.000001360 0.000000638 5 7 -0.000000628 -0.000001768 0.000003063 6 7 0.000000283 0.000000165 -0.000001406 7 7 -0.000000793 -0.000000264 0.000003866 8 7 -0.000000864 -0.000002190 0.000005104 9 7 -0.000000474 0.000004760 0.000000415 10 6 0.000000023 -0.000000300 0.000000031 11 6 0.000000408 -0.000000609 -0.000001862 12 6 -0.000000151 -0.000001819 0.000001343 13 6 0.000000031 -0.000000209 -0.000000068 14 6 0.000000601 0.000001027 -0.000003070 15 6 0.000000503 -0.000001053 -0.000001778 16 6 0.000000235 -0.000001712 -0.000000573 17 6 -0.000000124 0.000001414 0.000000144 18 6 0.000000291 -0.000000663 -0.000001396 19 6 0.000000269 -0.000001666 -0.000000701 20 6 -0.000000092 0.000001533 0.000000002 21 6 -0.000000535 -0.000002806 0.000003636 22 6 0.000000510 -0.000002522 -0.000001644 23 6 0.000000072 -0.000000034 -0.000000344 24 6 0.000000159 0.000000498 -0.000001012 25 6 -0.000001177 -0.000000439 0.000005214 26 6 0.000000191 -0.000000240 -0.000000998 27 6 -0.000000044 0.000002286 -0.000000519 28 6 0.000000091 0.000000865 -0.000000554 29 6 -0.000000306 0.000003406 -0.000000315 30 6 -0.000000235 0.000002682 -0.000000221 31 6 0.000000039 0.000003932 -0.000000069 32 1 0.000000623 -0.000001783 -0.000002373 33 1 -0.000000247 -0.000001620 0.000001644 34 1 0.000000052 -0.000003152 0.000000783 35 1 0.000000408 0.000002199 -0.000002593 36 1 0.000000593 0.000001343 -0.000003180 37 1 0.000000897 0.000000721 -0.000004419 38 1 -0.000000496 0.000001443 0.000001889 39 1 -0.000000272 0.000002605 0.000000460 40 1 0.000000410 -0.000002878 -0.000001022 41 1 -0.000000235 0.000002781 0.000000231 42 1 -0.000000344 -0.000004172 0.000003031 43 1 0.000000583 -0.000003430 -0.000001679 44 1 -0.000001344 0.000000446 0.000006191 45 1 0.000000400 -0.000001623 -0.000001352 46 1 -0.000000069 0.000002836 -0.000000556 47 1 0.000000156 0.000000339 -0.000000707 48 1 -0.000000320 0.000004836 0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006191 RMS 0.000001817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000038 Search for a local minimum. Step number 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 116 DE= -5.00D-12 DEPred=-5.14D-12 R= 9.72D-01 Trust test= 9.72D-01 RLast= 5.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00114 0.00319 0.00341 0.00383 0.00647 Eigenvalues --- 0.00813 0.00975 0.01322 0.01474 0.01599 Eigenvalues --- 0.01774 0.01876 0.01979 0.02122 0.02128 Eigenvalues --- 0.02175 0.02181 0.02196 0.02227 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02294 Eigenvalues --- 0.02302 0.02316 0.02320 0.02334 0.02481 Eigenvalues --- 0.02539 0.02621 0.03163 0.03459 0.04021 Eigenvalues --- 0.04947 0.05177 0.05223 0.05378 0.05623 Eigenvalues --- 0.05675 0.05745 0.06037 0.06673 0.06797 Eigenvalues --- 0.07662 0.08272 0.08439 0.09303 0.12531 Eigenvalues --- 0.14595 0.15311 0.15522 0.15990 0.15997 Eigenvalues --- 0.16001 0.16004 0.16010 0.16016 0.16021 Eigenvalues --- 0.16038 0.16080 0.16099 0.16586 0.17323 Eigenvalues --- 0.18177 0.20043 0.20570 0.21796 0.22224 Eigenvalues --- 0.22534 0.22782 0.23165 0.23985 0.24070 Eigenvalues --- 0.24352 0.24414 0.24742 0.24971 0.25057 Eigenvalues --- 0.25172 0.25847 0.26869 0.27167 0.27858 Eigenvalues --- 0.28703 0.29505 0.30151 0.30457 0.32282 Eigenvalues --- 0.32699 0.33265 0.33827 0.34730 0.34966 Eigenvalues --- 0.35007 0.35059 0.35302 0.35572 0.35917 Eigenvalues --- 0.35942 0.35956 0.35999 0.36028 0.36078 Eigenvalues --- 0.36160 0.36345 0.36476 0.36555 0.36837 Eigenvalues --- 0.37369 0.41708 0.41905 0.42662 0.43084 Eigenvalues --- 0.43618 0.44618 0.45347 0.46438 0.46989 Eigenvalues --- 0.47151 0.47559 0.48002 0.48232 0.48385 Eigenvalues --- 0.48687 0.49729 0.50127 0.51210 0.52719 Eigenvalues --- 0.53523 0.53787 0.56115 0.57157 0.62201 Eigenvalues --- 0.65217 0.66570 1.28994 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-2.39294561D-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= 1.13799536D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003290 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 -0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 -0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 -0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 -0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 -0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 -0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 -0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 -0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 -0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 -0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 -0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 -0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 -0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 -0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 0.00000 0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 0.00000 0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 0.00000 0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 0.00000 0.00000 0.00000 0.00000 2.64378 R48 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 -0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 0.00000 0.00000 -0.00000 -0.00000 1.86440 A3 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A4 1.91285 -0.00000 0.00000 0.00000 0.00000 1.91285 A5 2.26836 0.00000 0.00000 0.00000 0.00000 2.26836 A6 1.95327 -0.00000 0.00000 -0.00000 -0.00000 1.95327 A7 1.79047 -0.00000 0.00000 -0.00000 -0.00000 1.79047 A8 1.79172 0.00000 0.00000 -0.00000 -0.00000 1.79172 A9 1.87204 -0.00000 0.00000 0.00000 0.00000 1.87204 A10 1.89699 0.00000 0.00000 0.00000 0.00000 1.89699 A11 1.92939 -0.00000 0.00000 0.00000 0.00000 1.92939 A12 1.92145 -0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91219 0.00000 0.00000 -0.00000 -0.00000 1.91219 A14 1.93088 0.00000 0.00000 0.00000 0.00000 1.93088 A15 1.93906 0.00000 0.00000 0.00000 0.00000 1.93906 A16 1.94826 -0.00000 0.00000 0.00000 0.00000 1.94826 A17 1.85396 0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92373 0.00000 0.00000 0.00000 0.00000 1.92373 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.88394 -0.00000 0.00000 -0.00000 -0.00000 1.88394 A21 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A22 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A23 1.88101 -0.00000 0.00000 -0.00000 -0.00000 1.88101 A24 1.89125 -0.00000 0.00000 -0.00000 -0.00000 1.89125 A25 1.95427 0.00000 0.00000 0.00000 0.00000 1.95427 A26 1.90673 0.00000 0.00000 -0.00000 -0.00000 1.90673 A27 2.13819 0.00000 0.00000 0.00000 0.00000 2.13819 A28 2.11118 -0.00000 0.00000 -0.00000 -0.00000 2.11118 A29 2.03382 -0.00000 0.00000 -0.00000 -0.00000 2.03382 A30 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A31 1.93000 -0.00000 0.00000 -0.00000 -0.00000 1.93000 A32 1.92164 0.00000 0.00000 -0.00000 -0.00000 1.92164 A33 1.90154 -0.00000 0.00000 -0.00000 -0.00000 1.90154 A34 1.89801 -0.00000 0.00000 0.00000 0.00000 1.89801 A35 1.89487 0.00000 0.00000 0.00000 0.00000 1.89487 A36 1.98688 0.00000 0.00000 0.00000 0.00000 1.98688 A37 2.11701 -0.00000 0.00000 -0.00000 -0.00000 2.11701 A38 2.17928 0.00000 0.00000 0.00000 0.00000 2.17928 A39 2.07532 0.00000 0.00000 -0.00000 -0.00000 2.07532 A40 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0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.256666D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747125 -1.563804 2.599341 2 9 0 -3.557635 -0.956604 1.729437 3 9 0 -6.923141 -0.957261 -1.513378 4 8 0 -0.782906 0.324073 -1.209777 5 7 0 -2.191427 1.985873 0.816333 6 7 0 1.565462 -1.040967 0.233165 7 7 0 -1.983720 2.729461 -0.291379 8 7 0 -3.807474 3.454282 0.812066 9 7 0 8.668224 0.759197 -1.745487 10 6 0 -1.504156 -0.181161 -0.113059 11 6 0 -0.862875 -1.542505 0.272648 12 6 0 -1.381585 0.814050 1.060310 13 6 0 -2.968664 -0.393865 -0.487144 14 6 0 -0.774674 -2.470223 -0.935774 15 6 0 0.493705 -1.360438 0.886703 16 6 0 -3.929639 -0.773771 0.442638 17 6 0 -3.407242 -0.212317 -1.795936 18 6 0 2.658682 -0.932253 1.061396 19 6 0 -5.260514 -0.969838 0.133265 20 6 0 -4.733922 -0.398505 -2.159663 21 6 0 -3.287235 2.421201 1.450467 22 6 0 2.399398 -1.179337 2.382285 23 6 0 -5.637033 -0.774486 -1.183358 24 6 0 3.956215 -0.572929 0.480106 25 6 0 -2.977904 3.597056 -0.246086 26 6 0 5.120881 -0.526499 1.254038 27 6 0 4.038274 -0.268059 -0.882540 28 6 0 6.333152 -0.183561 0.688096 29 6 0 5.245828 0.075492 -1.460232 30 6 0 6.401969 0.119899 -0.675890 31 6 0 7.652155 0.472751 -1.265706 32 1 0 -1.515933 -1.984394 1.025788 33 1 0 -0.339390 1.116146 1.146236 34 1 0 -1.705965 0.376728 1.999337 35 1 0 -0.102077 -2.047204 -1.677551 36 1 0 -1.756511 -2.606819 -1.385848 37 1 0 -0.393731 -3.443817 -0.632932 38 1 0 -1.027711 1.259985 -1.300231 39 1 0 -2.679618 0.076279 -2.539477 40 1 0 -5.971673 -1.260243 0.890839 41 1 0 -5.066814 -0.256795 -3.176827 42 1 0 -3.654502 1.967380 2.355638 43 1 0 3.074134 -1.158247 3.220541 44 1 0 -3.100043 4.356488 -1.000021 45 1 0 5.085375 -0.764344 2.307554 46 1 0 3.139035 -0.303973 -1.478836 47 1 0 7.227465 -0.151343 1.293103 48 1 0 5.300233 0.310039 -2.513415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433552 0.000000 3 F 8.724411 4.673594 0.000000 4 O 4.518237 4.240075 6.279847 0.000000 5 N 4.941094 3.370230 6.039760 2.975001 0.000000 6 N 2.557699 5.337796 8.666822 3.075752 4.859635 7 N 5.852000 4.488650 6.283556 2.841004 1.350219 8 N 7.008560 4.512195 5.880203 4.799382 2.183541 9 N 9.328327 12.825393 15.687281 9.476296 11.224958 10 C 3.786435 2.865812 5.650541 1.406505 2.456043 11 C 2.829497 3.118853 6.345016 2.384973 3.809212 12 C 3.543193 2.884118 6.361623 2.398289 1.445177 13 C 4.970134 2.361523 4.124132 2.411467 2.822464 14 C 3.954050 4.139959 6.358170 2.807711 4.993381 15 C 1.743189 4.157720 7.805930 2.977003 4.291000 16 C 5.210341 1.351913 3.580603 3.719902 3.282783 17 C 6.197076 3.606222 3.605042 2.741977 3.624112 18 C 2.533413 6.252157 9.921765 4.310581 5.665604 19 C 6.521201 2.334039 2.340068 4.850459 4.315334 20 C 7.351729 4.101246 2.350015 4.127340 4.583240 21 C 5.785866 3.400075 5.780847 4.212661 1.338818 22 C 1.710243 5.996837 10.106198 5.028938 5.791928 23 C 7.462528 3.583495 1.340296 4.976956 4.846705 24 C 3.971303 7.626662 11.067163 5.110733 6.667385 25 C 6.971856 4.997459 6.157331 4.056986 2.084033 26 C 4.692076 8.702163 12.365380 6.453569 7.744252 27 C 4.963276 8.061907 11.001162 4.868416 6.839265 28 C 6.063137 9.975453 13.460105 7.382269 8.797235 29 C 6.277400 9.420200 12.212830 6.039052 8.009061 30 C 6.748278 10.302338 13.394784 7.207576 8.919364 31 C 8.171020 11.690737 14.647373 8.436556 10.174504 32 H 2.788261 2.391656 6.061375 3.296074 4.032763 33 H 3.236382 3.872146 7.397184 2.524853 2.072511 34 H 3.184858 2.297673 6.429434 3.339645 2.055364 35 H 4.387098 4.973716 6.909547 2.511034 5.181751 36 H 4.820561 3.958820 5.425069 3.093386 5.111905 37 H 3.909424 4.666616 7.042112 3.831606 5.900306 38 H 5.131325 4.526883 6.302199 0.971618 2.522100 39 H 6.390611 4.478994 4.486488 2.329597 3.891830 40 H 6.939264 2.573523 2.603334 5.817727 4.983280 41 H 8.299053 5.180616 2.589144 4.749585 5.407655 42 H 5.648271 2.991854 5.848659 4.864021 2.123768 43 H 2.442404 6.800325 11.063268 6.058197 6.587248 44 H 7.925022 5.990683 6.566243 4.655480 3.121625 45 H 4.420937 8.664456 12.603222 6.927697 7.920813 46 H 4.892845 7.454148 10.083420 3.981011 6.238991 47 H 6.759889 10.823918 14.448719 8.405740 9.670084 48 H 7.098053 9.902929 12.329518 6.221274 8.367832 6 7 8 9 10 6 N 0.000000 7 N 5.204610 0.000000 8 N 7.029283 2.251452 0.000000 9 N 7.589788 10.929789 13.017204 0.000000 10 C 3.206508 2.955250 4.401997 10.345358 0.000000 11 C 2.479903 4.452429 5.824905 10.010622 1.553470 12 C 3.579154 2.420420 3.594076 10.434279 1.543458 13 C 4.636365 3.280793 4.147263 11.761383 1.526422 14 C 2.980844 5.377151 6.881321 10.012649 2.539450 15 C 1.295314 4.924712 6.456565 8.845567 2.526196 16 C 5.505580 4.074067 4.245920 12.878045 2.557920 17 C 5.434308 3.597800 4.517278 12.114590 2.540626 18 C 1.375832 6.065480 7.817610 6.845012 4.390069 19 C 6.827078 4.960092 4.705840 14.160828 3.846156 20 C 6.769093 4.564895 4.953125 13.458430 3.829779 21 C 6.084168 2.197318 1.321159 12.486368 3.520834 22 C 2.309397 6.452822 7.903244 7.752071 4.739286 23 C 7.345304 5.140036 5.021104 14.398214 4.310249 24 C 2.448620 6.839869 8.752342 5.378741 5.506450 25 C 6.510231 1.320293 1.352130 12.080313 4.057654 26 C 3.734684 7.966489 9.785575 4.820146 6.773429 27 C 2.820812 6.752704 8.847783 4.820413 5.596265 28 C 4.865488 8.866535 10.774116 3.501954 7.878151 29 C 4.202281 7.789489 9.926824 3.501660 6.887890 30 C 5.056262 8.790760 10.842733 2.586243 7.931850 31 C 6.448704 9.944453 12.022053 1.159586 9.251715 32 H 3.318630 4.916725 5.905593 10.905243 2.132782 33 H 3.019155 2.715390 4.195968 9.467132 2.150700 34 H 3.978876 3.295434 3.911175 11.036023 2.194125 35 H 2.728376 5.317761 7.084808 9.208620 2.809906 36 H 4.013552 5.452098 6.765665 10.960589 2.750907 37 H 3.219046 6.383893 7.831055 10.050978 3.485432 38 H 3.790808 2.022646 4.123569 9.719064 1.926987 39 H 5.191964 3.546490 4.890378 11.396067 2.708411 40 H 7.568951 5.763605 5.188131 15.011827 4.704352 41 H 7.498670 5.171944 5.591896 13.846741 4.699460 42 H 6.387727 3.221642 2.148695 13.043332 3.915952 43 H 3.348770 7.282153 8.627439 7.722167 5.747028 44 H 7.240180 2.096561 2.144317 12.328355 4.891199 45 H 4.095045 8.302604 9.955704 5.620065 7.044245 46 H 2.439311 6.070782 8.223545 5.636788 4.841451 47 H 5.828651 9.780365 11.619027 3.483949 8.844173 48 H 4.828813 7.990433 10.192910 3.483507 7.232061 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524379 0.000000 14 C 1.526015 3.890904 3.053869 0.000000 15 C 1.500173 2.876673 3.848339 2.482303 0.000000 16 C 3.166211 3.065171 1.390071 3.838199 4.484121 17 C 3.538679 3.648952 1.392209 3.573294 4.871563 18 C 3.660040 4.401515 5.861302 4.259340 2.213818 19 C 4.436960 4.368954 2.443201 4.849408 5.816466 20 C 4.712736 4.803819 2.431764 4.633094 6.126479 21 C 4.793302 2.523224 3.432262 5.994425 5.377186 22 C 3.901907 4.474041 6.137318 4.769763 2.429245 23 C 5.049990 5.066195 2.783843 5.155517 6.497264 24 C 4.920035 5.545490 6.994397 5.290157 3.574140 25 C 5.581893 3.464106 3.998205 6.491669 6.157275 26 C 6.148230 6.642038 8.275871 6.582622 4.716053 27 C 5.194221 5.858370 7.019212 5.293093 4.109438 28 C 7.334994 7.787872 9.378123 7.641137 5.960171 29 C 6.552636 7.128899 8.285232 6.557604 5.491145 30 C 7.512741 8.004996 9.386604 7.634166 6.288139 31 C 8.884454 9.334629 10.684520 8.932044 7.696549 32 H 1.090399 2.801879 2.632332 2.152491 2.108864 33 H 2.847037 1.088493 3.444001 4.169686 2.625809 34 H 2.715826 1.085470 2.893235 4.193722 3.015667 35 H 2.153325 4.161705 3.516805 1.086999 2.720662 36 H 2.163783 4.222156 2.678460 1.088682 3.432408 37 H 2.157582 4.687468 3.994213 1.088447 2.727142 38 H 3.217930 2.428217 2.676496 3.756502 3.736844 39 H 3.718746 3.897135 2.125242 3.561650 4.885985 40 H 5.153799 5.039872 3.415774 5.639978 6.466155 41 H 5.587936 5.716725 3.414003 5.323912 6.974932 42 H 4.944827 2.859055 3.758625 6.230498 5.517224 43 H 4.933332 5.330102 7.130681 5.814599 3.485154 44 H 6.436050 4.443752 4.779766 7.212174 7.011277 45 H 6.334670 6.772630 8.533178 6.911539 4.843303 46 H 4.540588 5.304078 6.188337 4.506071 3.702656 47 H 8.272258 8.666136 10.353218 8.624345 6.853510 48 H 7.012701 7.594224 8.542594 6.864643 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619211 6.743745 0.000000 19 C 1.380356 2.780337 7.973488 0.000000 20 C 2.749484 1.388180 8.081504 2.420999 0.000000 21 C 3.411195 4.181979 6.837468 4.138599 4.803820 22 C 6.632000 7.218707 1.368586 7.986002 8.492540 23 C 2.357765 2.379759 8.595505 1.383266 1.382079 24 C 7.888501 7.715628 1.466494 9.231790 9.083903 25 C 4.525955 4.134935 7.348146 5.119642 4.765488 26 C 9.090183 9.062557 2.502832 10.451127 10.430095 27 C 8.093175 7.501540 2.474532 9.380395 8.865635 28 C 10.282679 10.052190 3.768504 11.633537 11.429614 29 C 9.409110 8.664361 3.750663 10.677789 10.015452 30 C 10.430335 9.878538 4.258800 11.741200 11.246262 31 C 11.773284 11.093274 5.685438 13.068099 12.448821 32 H 2.762544 3.831375 4.305309 3.980931 4.797665 33 H 4.117855 4.453415 3.632021 5.440120 5.703950 34 H 2.948167 4.200645 4.652237 4.234417 5.202575 35 H 4.557089 3.782188 4.045582 5.572185 4.940104 36 H 3.380224 2.937129 5.318562 4.155172 3.786875 37 H 4.559456 4.569072 4.300690 5.513004 5.517435 38 H 3.949044 2.841754 4.896190 4.994362 4.150328 39 H 3.343374 1.079620 6.517736 3.859914 2.142392 40 H 2.146494 3.859172 8.638269 1.078888 3.402966 41 H 3.828963 2.159402 8.837537 3.391557 1.079594 42 H 3.353980 4.695506 7.066769 4.018142 5.210614 43 H 7.544363 8.250337 2.210335 8.890059 9.512599 44 H 5.393428 4.647777 8.085984 5.858475 5.159873 45 H 9.205894 9.448170 2.733119 10.573892 10.793908 46 H 7.340226 6.554593 2.660498 8.578734 7.902905 47 H 11.206769 11.074424 4.640828 12.568404 12.452207 48 H 9.752100 8.752586 4.615231 10.962317 10.065359 21 22 23 24 25 21 C 0.000000 22 C 6.794847 0.000000 23 C 4.761408 8.801247 0.000000 24 C 7.897720 2.531738 9.738489 0.000000 25 C 2.087250 7.657522 5.201906 8.123924 0.000000 26 C 8.912011 3.017551 11.033364 1.399133 9.211102 27 C 8.144822 3.765026 9.693221 1.398743 8.035605 28 C 9.995892 4.397303 12.129999 2.417581 10.092648 29 C 9.315991 4.943855 10.919514 2.418359 9.028030 30 C 10.183225 5.202022 12.082841 2.792499 10.012861 31 C 11.438720 6.605202 13.347843 4.219155 11.126503 32 H 4.767298 4.221139 4.829873 5.677536 5.908266 33 H 3.238134 3.781273 6.088228 4.663575 3.880107 34 H 2.642261 4.407039 5.187306 5.938872 4.126775 35 H 6.316357 4.846941 5.700858 4.826873 6.494393 36 H 5.972335 5.788619 4.296150 6.344583 6.424867 37 H 6.863771 4.692651 5.909358 5.329436 7.510093 38 H 3.744358 5.590733 5.039702 5.600776 3.221238 39 H 4.667710 7.183086 3.362910 7.319402 4.212420 40 H 4.590471 8.503280 2.156440 9.960124 5.817955 41 H 5.634751 9.354097 2.137071 9.741055 5.273040 42 H 1.077113 6.822920 4.896198 8.239769 3.143660 43 H 7.510834 1.076284 9.768625 2.937796 8.441421 44 H 3.128142 8.504658 5.726852 8.733883 1.077067 45 H 8.999050 2.718874 11.276374 2.156665 9.516268 46 H 7.569962 4.027602 8.793637 2.139527 7.358984 47 H 10.825971 5.055029 13.115505 3.397024 10.980399 48 H 9.690923 5.882259 11.071091 3.398115 9.190910 26 27 28 29 30 26 C 0.000000 27 C 2.409107 0.000000 28 C 1.381122 2.782177 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798887 6.118556 8.060098 7.492986 8.367612 33 H 5.703023 5.019551 6.813366 6.250704 7.053976 34 H 6.926552 6.458889 8.164599 7.770893 8.541745 35 H 6.179486 4.576013 7.105042 5.757877 6.928367 36 H 7.654753 6.269182 8.695750 7.498871 8.631328 37 H 6.517849 5.458059 7.591136 6.698850 7.673556 38 H 6.893547 5.307879 7.760127 6.386385 7.542529 39 H 8.694935 6.927776 9.576784 7.998592 9.270928 40 H 11.122726 10.214124 12.353504 11.538806 12.548563 41 H 11.112805 9.389702 12.037534 10.459813 11.744342 42 H 9.189140 8.640704 10.351834 9.866913 10.664706 43 H 2.907819 4.307815 4.240812 5.305469 5.281128 44 H 9.823846 8.506222 10.604102 9.391075 10.408746 45 H 1.080614 3.394026 2.125300 3.863584 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372348 3.318450 0.000000 34 H 9.911818 2.561017 1.772582 0.000000 35 H 8.163816 3.051389 4.246984 4.686940 0.000000 36 H 9.900564 2.502255 4.720185 4.512603 1.770709 37 H 8.970852 2.478025 4.895065 4.821552 1.768282 38 H 8.715561 4.021781 2.545520 3.482430 3.454948 39 H 10.417544 4.279212 4.488036 4.651785 3.449031 40 H 13.901893 4.516217 6.118419 4.701564 6.455082 41 H 12.882422 5.766743 6.551517 6.203977 5.486529 42 H 11.966141 4.685989 3.630043 2.540456 6.708443 43 H 6.613988 5.154433 4.596494 5.166898 5.905071 44 H 11.435199 6.842521 4.767331 5.174756 7.103106 45 H 4.570224 6.834377 5.857728 6.893427 6.666066 46 H 4.584428 5.546682 4.583359 6.002921 3.685532 47 H 2.667837 8.937479 7.673682 8.976848 8.132727 48 H 2.667356 8.015642 6.771130 8.334038 5.953169 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935817 4.793013 0.000000 39 H 3.063006 4.609910 2.380271 0.000000 40 H 4.976360 6.180882 5.966163 4.938722 0.000000 41 H 4.437153 6.202113 4.704954 2.493162 4.286208 42 H 6.206801 6.988936 4.556952 5.337491 4.234674 43 H 6.830250 5.665614 6.565848 8.234533 9.341549 44 H 7.102225 8.264602 3.738050 4.568027 6.585536 45 H 7.990452 6.771014 7.381316 9.192142 11.158463 46 H 5.410925 4.801522 4.454170 5.926742 9.462283 47 H 9.691128 8.522478 8.767277 10.625007 13.251743 48 H 7.718621 7.074524 6.512840 7.983318 11.878998 41 42 43 44 45 41 H 0.000000 42 H 6.127785 0.000000 43 H 10.392977 7.469414 0.000000 44 H 5.467089 4.156406 9.292251 0.000000 45 H 11.550020 9.156968 2.243612 10.206079 0.000000 46 H 8.379818 8.124922 4.776833 7.802260 4.282164 47 H 13.082075 11.137107 4.688179 11.499408 2.448148 48 H 10.403705 10.326748 6.323736 9.446098 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901098 0.0620184 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3315205358 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2917050642 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3338 3128. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2802 2617. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000657 -0.000003149 -0.000002002 2 9 0.000000445 -0.000003356 -0.000000782 3 9 0.000000027 0.000000040 -0.000000583 4 8 -0.000000246 0.000001481 0.000000569 5 7 -0.000000720 -0.000001745 0.000002921 6 7 0.000000216 0.000000071 -0.000001353 7 7 -0.000000789 -0.000000007 0.000004072 8 7 -0.000000982 -0.000002191 0.000005053 9 7 -0.000000426 0.000004736 0.000000405 10 6 -0.000000073 -0.000000304 0.000000118 11 6 0.000000498 -0.000000692 -0.000001893 12 6 -0.000000138 -0.000001905 0.000001321 13 6 0.000000084 -0.000000208 -0.000000120 14 6 0.000000558 0.000001094 -0.000003034 15 6 0.000000425 -0.000001065 -0.000001771 16 6 0.000000350 -0.000001628 -0.000000645 17 6 -0.000000118 0.000001421 0.000000157 18 6 0.000000469 -0.000000593 -0.000001257 19 6 0.000000068 -0.000001700 -0.000000807 20 6 -0.000000085 0.000001536 0.000000007 21 6 -0.000000432 -0.000002874 0.000003687 22 6 0.000000482 -0.000002566 -0.000001686 23 6 0.000000230 -0.000000047 -0.000000234 24 6 0.000000120 0.000000448 -0.000001026 25 6 -0.000000985 -0.000000609 0.000005036 26 6 0.000000248 -0.000000197 -0.000001072 27 6 -0.000000033 0.000002312 -0.000000503 28 6 0.000000067 0.000000879 -0.000000819 29 6 -0.000000063 0.000003447 -0.000000180 30 6 -0.000000113 0.000002675 -0.000000216 31 6 -0.000000294 0.000003894 0.000000050 32 1 0.000000613 -0.000001838 -0.000002350 33 1 -0.000000237 -0.000001634 0.000001630 34 1 0.000000032 -0.000003130 0.000000797 35 1 0.000000385 0.000002191 -0.000002568 36 1 0.000000563 0.000001327 -0.000003208 37 1 0.000000898 0.000000710 -0.000004428 38 1 -0.000000475 0.000001441 0.000001878 39 1 -0.000000279 0.000002619 0.000000468 40 1 0.000000449 -0.000002888 -0.000001003 41 1 -0.000000244 0.000002791 0.000000253 42 1 -0.000000425 -0.000004196 0.000003092 43 1 0.000000580 -0.000003431 -0.000001685 44 1 -0.000001379 0.000000473 0.000006212 45 1 0.000000383 -0.000001656 -0.000001303 46 1 -0.000000087 0.000002870 -0.000000562 47 1 0.000000117 0.000000306 -0.000000718 48 1 -0.000000340 0.000004847 0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006212 RMS 0.000001818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000042 Search for a local minimum. Step number 117 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 117 DE= 3.00D-11 DEPred=-1.26D-11 R=-2.39D+00 Trust test=-2.39D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00100 0.00305 0.00327 0.00385 0.00646 Eigenvalues --- 0.00825 0.00976 0.01320 0.01478 0.01599 Eigenvalues --- 0.01784 0.01877 0.01974 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02197 0.02230 0.02234 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02295 Eigenvalues --- 0.02301 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02538 0.02609 0.03159 0.03478 0.04037 Eigenvalues --- 0.04947 0.05166 0.05221 0.05381 0.05628 Eigenvalues --- 0.05677 0.05746 0.06035 0.06633 0.06889 Eigenvalues --- 0.07704 0.08302 0.08471 0.09322 0.12608 Eigenvalues --- 0.14767 0.15322 0.15535 0.15990 0.15999 Eigenvalues --- 0.16001 0.16004 0.16011 0.16016 0.16021 Eigenvalues --- 0.16041 0.16082 0.16107 0.16603 0.17331 Eigenvalues --- 0.18196 0.20052 0.20568 0.21848 0.22207 Eigenvalues --- 0.22595 0.22822 0.23153 0.24008 0.24068 Eigenvalues --- 0.24321 0.24424 0.24738 0.24974 0.25059 Eigenvalues --- 0.25172 0.25846 0.26860 0.27270 0.27882 Eigenvalues --- 0.28716 0.29518 0.30158 0.30506 0.32475 Eigenvalues --- 0.32718 0.33246 0.33880 0.34722 0.34968 Eigenvalues --- 0.35007 0.35060 0.35306 0.35573 0.35924 Eigenvalues --- 0.35941 0.35960 0.36002 0.36028 0.36079 Eigenvalues --- 0.36159 0.36351 0.36483 0.36559 0.36913 Eigenvalues --- 0.37326 0.41744 0.41879 0.42712 0.43083 Eigenvalues --- 0.43627 0.44703 0.45478 0.46429 0.46974 Eigenvalues --- 0.47102 0.47544 0.48012 0.48218 0.48385 Eigenvalues --- 0.48714 0.49761 0.50128 0.51115 0.52710 Eigenvalues --- 0.53517 0.53783 0.56131 0.57158 0.62316 Eigenvalues --- 0.65210 0.66641 1.29011 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-2.74318697D-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: 0.50896 0.49104 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001618 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 0.00000 0.00000 -0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 0.00000 -0.00000 0.00000 -0.00000 1.83609 R7 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 -0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 -0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 0.00000 -0.00000 0.00000 0.00000 2.59995 R12 2.49499 -0.00000 -0.00000 0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 -0.00000 -0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 -0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 -0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 0.00000 0.00000 -0.00000 0.00000 2.83492 R21 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 0.00000 -0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 0.00000 -0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 -0.00000 -0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 -0.00000 -0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 -0.00000 -0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 -0.00000 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -3.14101 D115 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13903 -0.00000 -0.00000 0.00000 -0.00000 3.13902 D120 -0.00116 -0.00000 -0.00000 0.00000 -0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 -0.00000 0.00000 0.00057 D122 3.14076 -0.00000 -0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 -0.00000 0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-9.697025D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563785 2.599350 2 9 0 -3.557638 -0.956608 1.729436 3 9 0 -6.923135 -0.957271 -1.513390 4 8 0 -0.782903 0.324077 -1.209770 5 7 0 -2.191435 1.985875 0.816333 6 7 0 1.565464 -1.040964 0.233170 7 7 0 -1.983722 2.729465 -0.291377 8 7 0 -3.807487 3.454279 0.812054 9 7 0 8.668225 0.759184 -1.745499 10 6 0 -1.504157 -0.181158 -0.113054 11 6 0 -0.862873 -1.542501 0.272657 12 6 0 -1.381592 0.814054 1.060315 13 6 0 -2.968662 -0.393866 -0.487143 14 6 0 -0.774672 -2.470221 -0.935763 15 6 0 0.493706 -1.360431 0.886711 16 6 0 -3.929639 -0.773775 0.442635 17 6 0 -3.407237 -0.212317 -1.795936 18 6 0 2.658685 -0.932248 1.061399 19 6 0 -5.260513 -0.969845 0.133259 20 6 0 -4.733915 -0.398509 -2.159667 21 6 0 -3.287250 2.421199 1.450459 22 6 0 2.399401 -1.179324 2.382291 23 6 0 -5.637029 -0.774494 -1.183365 24 6 0 3.956218 -0.572928 0.480106 25 6 0 -2.977909 3.597056 -0.246092 26 6 0 5.120890 -0.526527 1.254030 27 6 0 4.038269 -0.268035 -0.882535 28 6 0 6.333161 -0.183592 0.688085 29 6 0 5.245822 0.075513 -1.460230 30 6 0 6.401971 0.119892 -0.675896 31 6 0 7.652156 0.472741 -1.265715 32 1 0 -1.515931 -1.984389 1.025798 33 1 0 -0.339398 1.116153 1.146245 34 1 0 -1.705975 0.376733 1.999341 35 1 0 -0.102078 -2.047201 -1.677543 36 1 0 -1.756509 -2.606821 -1.385835 37 1 0 -0.393725 -3.443813 -0.632920 38 1 0 -1.027708 1.259989 -1.300224 39 1 0 -2.679612 0.076282 -2.539475 40 1 0 -5.971672 -1.260253 0.890830 41 1 0 -5.066805 -0.256799 -3.176832 42 1 0 -3.654523 1.967376 2.355626 43 1 0 3.074138 -1.158227 3.220546 44 1 0 -3.100045 4.356489 -1.000027 45 1 0 5.085389 -0.764394 2.307541 46 1 0 3.139025 -0.303928 -1.478824 47 1 0 7.227478 -0.151396 1.293085 48 1 0 5.300223 0.310079 -2.513409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433557 0.000000 3 F 8.724415 4.673594 0.000000 4 O 4.518232 4.240075 6.279847 0.000000 5 N 4.941092 3.370233 6.039760 2.975000 0.000000 6 N 2.557699 5.337800 8.666821 3.075751 4.859643 7 N 5.851995 4.488656 6.283562 2.841004 1.350219 8 N 7.008560 4.512198 5.880197 4.799379 2.183541 9 N 9.328327 12.825398 15.687275 9.476294 11.224971 10 C 3.786433 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118851 6.345016 2.384973 3.809212 12 C 3.543191 2.884119 6.361622 2.398289 1.445177 13 C 4.970136 2.361523 4.124132 2.411467 2.822463 14 C 3.954052 4.139952 6.358165 2.807713 4.993380 15 C 1.743189 4.157722 7.805931 2.977000 4.291002 16 C 5.210345 1.351913 3.580603 3.719902 3.282784 17 C 6.197077 3.606222 3.605042 2.741977 3.624110 18 C 2.533413 6.252163 9.921766 4.310579 5.665613 19 C 6.521206 2.334039 2.340068 4.850459 4.315335 20 C 7.351731 4.101246 2.350015 4.127340 4.583238 21 C 5.785867 3.400077 5.780841 4.212658 1.338818 22 C 1.710243 5.996844 10.106201 5.028934 5.791933 23 C 7.462531 3.583495 1.340296 4.976956 4.846704 24 C 3.971303 7.626668 11.067161 5.110731 6.667395 25 C 6.971853 4.997464 6.157333 4.056984 2.084033 26 C 4.692077 8.702174 12.365383 6.453574 7.744278 27 C 4.963275 8.061906 11.001154 4.868407 6.839260 28 C 6.063137 9.975464 13.460106 7.382273 8.797260 29 C 6.277399 9.420200 12.212821 6.039044 8.009059 30 C 6.748278 10.302344 13.394779 7.207574 8.919376 31 C 8.171021 11.690742 14.647367 8.436554 10.174516 32 H 2.788263 2.391654 6.061378 3.296074 4.032763 33 H 3.236375 3.872146 7.397184 2.524853 2.072510 34 H 3.184860 2.297673 6.429432 3.339645 2.055364 35 H 4.387101 4.973710 6.909537 2.511035 5.181750 36 H 4.820562 3.958810 5.425063 3.093392 5.111904 37 H 3.909427 4.666611 7.042110 3.831607 5.900306 38 H 5.131318 4.526885 6.302201 0.971618 2.522099 39 H 6.390610 4.478994 4.486488 2.329597 3.891826 40 H 6.939269 2.573523 2.603334 5.817727 4.983281 41 H 8.299055 5.180616 2.589144 4.749585 5.407652 42 H 5.648277 2.991853 5.848647 4.864018 2.123768 43 H 2.442404 6.800332 11.063272 6.058192 6.587252 44 H 7.925018 5.990689 6.566248 4.655479 3.121625 45 H 4.420938 8.664472 12.603228 6.927705 7.920849 46 H 4.892844 7.454141 10.083408 3.980993 6.238970 47 H 6.759890 10.823932 14.448723 8.405746 9.670117 48 H 7.098052 9.902925 12.329505 6.221261 8.367820 6 7 8 9 10 6 N 0.000000 7 N 5.204614 0.000000 8 N 7.029290 2.251451 0.000000 9 N 7.589788 10.929796 13.017219 0.000000 10 C 3.206510 2.955252 4.401995 10.345360 0.000000 11 C 2.479903 4.452430 5.824904 10.010621 1.553470 12 C 3.579162 2.420420 3.594076 10.434291 1.543458 13 C 4.636366 3.280797 4.147259 11.761382 1.526422 14 C 2.980842 5.377153 6.881317 10.012644 2.539450 15 C 1.295314 4.924712 6.456567 8.845567 2.526196 16 C 5.505582 4.074072 4.245919 12.878046 2.557919 17 C 5.434306 3.597802 4.517271 12.114584 2.540626 18 C 1.375832 6.065483 7.817619 6.845012 4.390071 19 C 6.827079 4.960099 4.705839 14.160827 3.846155 20 C 6.769092 4.564898 4.953117 13.458423 3.829779 21 C 6.084176 2.197318 1.321159 12.486385 3.520832 22 C 2.309396 6.452821 7.903251 7.752071 4.739287 23 C 7.345303 5.140041 5.021099 14.398209 4.310249 24 C 2.448620 6.839874 8.752354 5.378741 5.506452 25 C 6.510236 1.320293 1.352130 12.080322 4.057654 26 C 3.734683 7.966509 9.785605 4.820146 6.773436 27 C 2.820812 6.752692 8.847776 4.820413 5.596260 28 C 4.865487 8.866554 10.774146 3.501954 7.878158 29 C 4.202281 7.789479 9.926820 3.501660 6.887886 30 C 5.056262 8.790766 10.842747 2.586243 7.931852 31 C 6.448703 9.944459 12.022067 1.159586 9.251717 32 H 3.318629 4.916726 5.905592 10.905242 2.132782 33 H 3.019166 2.715388 4.195969 9.467148 2.150700 34 H 3.978887 3.295434 3.911175 11.036038 2.194125 35 H 2.728375 5.317761 7.084802 9.208617 2.809905 36 H 4.013551 5.452102 6.765660 10.960585 2.750908 37 H 3.219040 6.383894 7.831053 10.050968 3.485432 38 H 3.790808 2.022645 4.123566 9.719063 1.926988 39 H 5.191962 3.546490 4.890369 11.396059 2.708411 40 H 7.568952 5.763612 5.188132 15.011827 4.704352 41 H 7.498668 5.171946 5.591886 13.846731 4.699460 42 H 6.387738 3.221642 2.148695 13.043353 3.915949 43 H 3.348770 7.282149 8.627445 7.722168 5.747028 44 H 7.240183 2.096561 2.144317 12.328362 4.891199 45 H 4.095043 8.302635 9.955748 5.620065 7.044257 46 H 2.439312 6.070753 8.223519 5.636788 4.841439 47 H 5.828650 9.780393 11.619068 3.483949 8.844182 48 H 4.828813 7.990413 10.192893 3.483507 7.232053 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053866 0.000000 15 C 1.500173 2.876676 3.848339 2.482303 0.000000 16 C 3.166210 3.065171 1.390071 3.838193 4.484123 17 C 3.538680 3.648951 1.392209 3.573293 4.871562 18 C 3.660040 4.401524 5.861303 4.259338 2.213818 19 C 4.436959 4.368954 2.443201 4.849402 5.816467 20 C 4.712737 4.803817 2.431764 4.633092 6.126479 21 C 4.793301 2.523224 3.432258 5.994422 5.377189 22 C 3.901908 4.474046 6.137320 4.769763 2.429245 23 C 5.049990 5.066194 2.783843 5.155512 6.497265 24 C 4.920035 5.545501 6.994397 5.290154 3.574139 25 C 5.581893 3.464106 3.998206 6.491668 6.157275 26 C 6.148229 6.642060 8.275877 6.582613 4.716052 27 C 5.194220 5.858368 7.019205 5.293095 4.109438 28 C 7.334993 7.787893 9.378128 7.641129 5.960170 29 C 6.552635 7.128900 8.285226 6.557605 5.491145 30 C 7.512740 8.005007 9.386604 7.634162 6.288138 31 C 8.884453 9.334641 10.684519 8.932039 7.696548 32 H 1.090399 2.801878 2.632334 2.152491 2.108864 33 H 2.847037 1.088493 3.444001 4.169688 2.625812 34 H 2.715827 1.085470 2.893234 4.193722 3.015673 35 H 2.153325 4.161706 3.516798 1.086999 2.720663 36 H 2.163783 4.222156 2.678457 1.088682 3.432408 37 H 2.157582 4.687468 3.994212 1.088447 2.727141 38 H 3.217930 2.428216 2.676497 3.756505 3.736842 39 H 3.718748 3.897134 2.125242 3.561652 4.885984 40 H 5.153798 5.039872 3.415774 5.639971 6.466156 41 H 5.587937 5.716724 3.414003 5.323911 6.974931 42 H 4.944826 2.859055 3.758617 6.230493 5.517229 43 H 4.933333 5.330106 7.130683 5.814600 3.485154 44 H 6.436050 4.443752 4.779768 7.212174 7.011276 45 H 6.334669 6.772660 8.533188 6.911526 4.843302 46 H 4.540588 5.304064 6.188324 4.506081 3.702656 47 H 8.272257 8.666163 10.353226 8.624334 6.853509 48 H 7.012700 7.594218 8.542584 6.864648 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619215 6.743744 0.000000 19 C 1.380356 2.780337 7.973491 0.000000 20 C 2.749484 1.388180 8.081503 2.420999 0.000000 21 C 3.411193 4.181972 6.837479 4.138595 4.803811 22 C 6.632005 7.218707 1.368586 7.986007 8.492541 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888504 7.715626 1.466494 9.231792 9.083900 25 C 4.525959 4.134932 7.348151 5.119646 4.765487 26 C 9.090191 9.062559 2.502832 10.451134 10.430096 27 C 8.093171 7.501531 2.474532 9.380390 8.865625 28 C 10.282686 10.052191 3.768504 11.633542 11.429613 29 C 9.409107 8.664351 3.750663 10.677784 10.015442 30 C 10.430336 9.878533 4.258800 11.741200 11.246256 31 C 11.773285 11.093269 5.685438 13.068098 12.448814 32 H 2.762545 3.831378 4.305309 3.980932 4.797669 33 H 4.117855 4.453414 3.632031 5.440120 5.703949 34 H 2.948166 4.200643 4.652249 4.234416 5.202574 35 H 4.557082 3.782181 4.045582 5.572176 4.940096 36 H 3.380215 2.937131 5.318561 4.155163 3.786873 37 H 4.559453 4.569073 4.300685 5.513000 5.517435 38 H 3.949045 2.841756 4.896188 4.994364 4.150329 39 H 3.343374 1.079620 6.517733 3.859914 2.142392 40 H 2.146494 3.859172 8.638273 1.078888 3.402966 41 H 3.828962 2.159402 8.837535 3.391557 1.079594 42 H 3.353973 4.695496 7.066784 4.018133 5.210602 43 H 7.544368 8.250337 2.210335 8.890064 9.512600 44 H 5.393432 4.647777 8.085987 5.858481 5.159874 45 H 9.205906 9.448175 2.733119 10.573902 10.793913 46 H 7.340216 6.554578 2.660498 8.578723 7.902891 47 H 11.206779 11.074427 4.640827 12.568412 12.452209 48 H 9.752092 8.752572 4.615231 10.962308 10.065344 21 22 23 24 25 21 C 0.000000 22 C 6.794857 0.000000 23 C 4.761402 8.801249 0.000000 24 C 7.897734 2.531739 9.738488 0.000000 25 C 2.087250 7.657524 5.201908 8.123931 0.000000 26 C 8.912042 3.017552 11.033367 1.399133 9.211127 27 C 8.144818 3.765026 9.693213 1.398743 8.035593 28 C 9.995922 4.397304 12.130001 2.417581 10.092672 29 C 9.315990 4.943854 10.919506 2.418359 9.028021 30 C 10.183241 5.202022 12.082837 2.792499 10.012869 31 C 11.438736 6.605202 13.347838 4.219155 11.126512 32 H 4.767296 4.221140 4.829875 5.677535 5.908266 33 H 3.238135 3.781275 6.088227 4.663588 3.880106 34 H 2.642262 4.407048 5.187304 5.938886 4.126775 35 H 6.316353 4.846943 5.700848 4.826872 6.494389 36 H 5.972330 5.788619 4.296143 6.344581 6.424868 37 H 6.863769 4.692650 5.909356 5.329429 7.510092 38 H 3.744355 5.590728 5.039703 5.600775 3.221236 39 H 4.667701 7.183084 3.362910 7.319397 4.212415 40 H 4.590469 8.503286 2.156440 9.960126 5.817960 41 H 5.634742 9.354097 2.137071 9.741051 5.273037 42 H 1.077113 6.822934 4.896186 8.239787 3.143660 43 H 7.510843 1.076284 9.768629 2.937797 8.441420 44 H 3.128142 8.504658 5.726856 8.733888 1.077067 45 H 8.999093 2.718876 11.276381 2.156665 9.516306 46 H 7.569942 4.027601 8.793625 2.139527 7.358953 47 H 10.826012 5.055031 13.115510 3.397024 10.980433 48 H 9.690911 5.882258 11.071078 3.398115 9.190888 26 27 28 29 30 26 C 0.000000 27 C 2.409107 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798885 6.118556 8.060096 7.492986 8.367611 33 H 5.703049 5.019551 6.813391 6.250707 7.053991 34 H 6.926576 6.458891 8.164623 7.770898 8.541759 35 H 6.179479 4.576018 7.105036 5.757880 6.928365 36 H 7.654746 6.269185 8.695743 7.498873 8.631325 37 H 6.517831 5.458062 7.591119 6.698850 7.673547 38 H 6.893556 5.307866 7.760135 6.386374 7.542528 39 H 8.694935 6.927765 9.576782 7.998580 9.270920 40 H 11.122734 10.214120 12.353511 11.538802 12.548565 41 H 11.112804 9.389691 12.037531 10.459801 11.744334 42 H 9.189175 8.640705 10.351868 9.866917 10.664726 43 H 2.907821 4.307814 4.240814 5.305468 5.281129 44 H 9.823868 8.506207 10.604123 9.391062 10.408752 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372363 3.318447 0.000000 34 H 9.911833 2.561015 1.772582 0.000000 35 H 8.163813 3.051389 4.246988 4.686941 0.000000 36 H 9.900561 2.502253 4.720187 4.512601 1.770709 37 H 8.970843 2.478026 4.895066 4.821553 1.768282 38 H 8.715560 4.021781 2.545519 3.482430 3.454948 39 H 10.417536 4.279216 4.488035 4.651784 3.449027 40 H 13.901894 4.516218 6.118419 4.701563 6.455073 41 H 12.882412 5.766747 6.551516 6.203975 5.486521 42 H 11.966162 4.685986 3.630046 2.540457 6.708438 43 H 6.613988 5.154434 4.596494 5.166907 5.905074 44 H 11.435205 6.842523 4.767330 5.174756 7.103103 45 H 4.570224 6.834375 5.857763 6.893460 6.666056 46 H 4.584428 5.546683 4.583344 6.002913 3.685544 47 H 2.667837 8.937477 7.673713 8.976876 8.132718 48 H 2.667356 8.015642 6.771126 8.334037 5.953175 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935823 4.793014 0.000000 39 H 3.063013 4.609913 2.380272 0.000000 40 H 4.976349 6.180877 5.966165 4.938723 0.000000 41 H 4.437154 6.202114 4.704955 2.493162 4.286208 42 H 6.206792 6.988932 4.556949 5.337481 4.234667 43 H 6.830250 5.665614 6.565841 8.234530 9.341556 44 H 7.102227 8.264602 3.738049 4.568024 6.585543 45 H 7.990440 6.770989 7.381331 9.192146 11.158475 46 H 5.410935 4.801537 4.454144 5.926725 9.462274 47 H 9.691117 8.522456 8.767289 10.625008 13.251753 48 H 7.718627 7.074531 6.512822 7.983301 11.878990 41 42 43 44 45 41 H 0.000000 42 H 6.127772 0.000000 43 H 10.392977 7.469428 0.000000 44 H 5.467088 4.156406 9.292248 0.000000 45 H 11.550023 9.157016 2.243617 10.206115 0.000000 46 H 8.379802 8.124907 4.776831 7.802226 4.282163 47 H 13.082074 11.137151 4.688182 11.499440 2.448149 48 H 10.403688 10.326742 6.323735 9.446071 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901097 0.0620183 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3314170745 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2916015990 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1876. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 1347 247. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1876. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1457 486. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000610 -0.000003267 -0.000001977 2 9 0.000000399 -0.000003320 -0.000000834 3 9 0.000000126 0.000000049 -0.000000527 4 8 -0.000000204 0.000001365 0.000000630 5 7 -0.000000553 -0.000001782 0.000003107 6 7 0.000000272 0.000000133 -0.000001333 7 7 -0.000000757 -0.000000077 0.000003754 8 7 -0.000000801 -0.000002278 0.000005073 9 7 -0.000000352 0.000004788 0.000000355 10 6 0.000000046 -0.000000281 -0.000000019 11 6 0.000000450 -0.000000643 -0.000001838 12 6 -0.000000115 -0.000001896 0.000001320 13 6 0.000000069 -0.000000183 -0.000000102 14 6 0.000000593 0.000001032 -0.000003090 15 6 0.000000508 -0.000001027 -0.000001782 16 6 0.000000204 -0.000001728 -0.000000474 17 6 -0.000000169 0.000001425 0.000000075 18 6 0.000000287 -0.000000672 -0.000001437 19 6 0.000000241 -0.000001674 -0.000000712 20 6 -0.000000109 0.000001527 0.000000029 21 6 -0.000000752 -0.000002707 0.000003631 22 6 0.000000531 -0.000002489 -0.000001646 23 6 0.000000084 -0.000000027 -0.000000413 24 6 0.000000182 0.000000478 -0.000000979 25 6 -0.000001179 -0.000000503 0.000005261 26 6 0.000000233 -0.000000213 -0.000001015 27 6 -0.000000001 0.000002306 -0.000000593 28 6 0.000000094 0.000000907 -0.000000749 29 6 -0.000000101 0.000003412 -0.000000191 30 6 -0.000000076 0.000002728 -0.000000333 31 6 -0.000000460 0.000003794 0.000000171 32 1 0.000000613 -0.000001806 -0.000002368 33 1 -0.000000222 -0.000001616 0.000001645 34 1 0.000000028 -0.000003159 0.000000809 35 1 0.000000401 0.000002197 -0.000002579 36 1 0.000000581 0.000001341 -0.000003186 37 1 0.000000889 0.000000729 -0.000004418 38 1 -0.000000515 0.000001441 0.000001911 39 1 -0.000000264 0.000002618 0.000000472 40 1 0.000000413 -0.000002886 -0.000001014 41 1 -0.000000231 0.000002787 0.000000250 42 1 -0.000000350 -0.000004186 0.000003056 43 1 0.000000596 -0.000003427 -0.000001666 44 1 -0.000001332 0.000000422 0.000006215 45 1 0.000000389 -0.000001618 -0.000001331 46 1 -0.000000072 0.000002832 -0.000000551 47 1 0.000000119 0.000000337 -0.000000701 48 1 -0.000000343 0.000004818 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006215 RMS 0.000001817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000035 Search for a local minimum. Step number 118 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 118 DE= 4.55D-12 DEPred=-9.70D-12 R=-4.69D-01 Trust test=-4.69D-01 RLast= 5.98D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00131 0.00280 0.00345 0.00392 0.00647 Eigenvalues --- 0.00822 0.00976 0.01320 0.01474 0.01600 Eigenvalues --- 0.01777 0.01877 0.01979 0.02122 0.02129 Eigenvalues --- 0.02180 0.02184 0.02197 0.02227 0.02235 Eigenvalues --- 0.02244 0.02249 0.02256 0.02286 0.02293 Eigenvalues --- 0.02303 0.02316 0.02320 0.02334 0.02485 Eigenvalues --- 0.02539 0.02618 0.03155 0.03472 0.04037 Eigenvalues --- 0.04948 0.05122 0.05214 0.05373 0.05623 Eigenvalues --- 0.05676 0.05746 0.06030 0.06632 0.06879 Eigenvalues --- 0.07700 0.08260 0.08407 0.09312 0.12541 Eigenvalues --- 0.14731 0.15323 0.15525 0.15990 0.15998 Eigenvalues --- 0.16001 0.16004 0.16010 0.16017 0.16022 Eigenvalues --- 0.16042 0.16080 0.16107 0.16573 0.17320 Eigenvalues --- 0.18201 0.20131 0.20558 0.21834 0.22220 Eigenvalues --- 0.22579 0.22815 0.23148 0.24014 0.24084 Eigenvalues --- 0.24336 0.24421 0.24740 0.24970 0.25057 Eigenvalues --- 0.25161 0.25842 0.26871 0.27266 0.27878 Eigenvalues --- 0.28706 0.29517 0.30141 0.30523 0.32351 Eigenvalues --- 0.32675 0.33259 0.33897 0.34731 0.34965 Eigenvalues --- 0.35008 0.35055 0.35297 0.35571 0.35922 Eigenvalues --- 0.35937 0.35957 0.36000 0.36028 0.36072 Eigenvalues --- 0.36155 0.36345 0.36483 0.36567 0.36901 Eigenvalues --- 0.37307 0.41575 0.41903 0.42737 0.43090 Eigenvalues --- 0.43631 0.44701 0.45409 0.46423 0.46994 Eigenvalues --- 0.47087 0.47570 0.48008 0.48247 0.48390 Eigenvalues --- 0.48668 0.49629 0.50155 0.51092 0.52740 Eigenvalues --- 0.53507 0.53767 0.56139 0.57151 0.62304 Eigenvalues --- 0.65193 0.66626 1.29009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-2.18355302D-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= 1.30704687D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004802 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 -0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 -0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 -0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 -0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 -0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 -0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 -0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 -0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 -0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 -0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 -0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 -0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 -0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 -0.00000 0.00000 0.00000 0.00000 1.86440 A3 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A4 1.91285 -0.00000 0.00000 -0.00000 -0.00000 1.91285 A5 2.26836 -0.00000 0.00000 -0.00000 -0.00000 2.26836 A6 1.95327 0.00000 0.00000 0.00000 0.00000 1.95327 A7 1.79047 -0.00000 0.00000 -0.00000 -0.00000 1.79047 A8 1.79172 0.00000 0.00000 0.00000 0.00000 1.79172 A9 1.87204 0.00000 0.00000 -0.00000 -0.00000 1.87203 A10 1.89699 0.00000 0.00000 -0.00000 -0.00000 1.89699 A11 1.92939 -0.00000 0.00000 0.00000 0.00000 1.92939 A12 1.92145 -0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91219 0.00000 0.00000 0.00000 0.00000 1.91219 A14 1.93088 -0.00000 0.00000 -0.00000 -0.00000 1.93088 A15 1.93906 0.00000 0.00000 -0.00000 -0.00000 1.93906 A16 1.94826 -0.00000 0.00000 0.00000 0.00000 1.94826 A17 1.85396 -0.00000 0.00000 0.00000 0.00000 1.85396 A18 1.92373 0.00000 0.00000 0.00000 0.00000 1.92373 A19 1.91261 -0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.88394 0.00000 0.00000 -0.00000 -0.00000 1.88394 A21 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A22 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A23 1.88101 -0.00000 0.00000 0.00000 0.00000 1.88101 A24 1.89125 -0.00000 0.00000 -0.00000 -0.00000 1.89125 A25 1.95427 -0.00000 0.00000 0.00000 0.00000 1.95427 A26 1.90673 0.00000 0.00000 -0.00000 -0.00000 1.90673 A27 2.13819 0.00000 0.00000 -0.00000 -0.00000 2.13819 A28 2.11118 -0.00000 0.00000 0.00000 0.00000 2.11118 A29 2.03382 -0.00000 0.00000 -0.00000 -0.00000 2.03382 A30 1.91725 -0.00000 0.00000 0.00000 0.00000 1.91725 A31 1.93000 -0.00000 0.00000 -0.00000 -0.00000 1.93000 A32 1.92164 0.00000 0.00000 -0.00000 -0.00000 1.92164 A33 1.90154 0.00000 0.00000 0.00000 0.00000 1.90154 A34 1.89801 0.00000 0.00000 0.00000 0.00000 1.89801 A35 1.89487 0.00000 0.00000 0.00000 0.00000 1.89487 A36 1.98688 0.00000 0.00000 -0.00000 -0.00000 1.98688 A37 2.11701 -0.00000 0.00000 -0.00000 -0.00000 2.11701 A38 2.17928 0.00000 0.00000 0.00000 0.00000 2.17928 A39 2.07532 0.00000 0.00000 -0.00000 -0.00000 2.07532 A40 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 A41 2.15969 -0.00000 0.00000 -0.00000 -0.00000 2.15969 A42 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A43 2.06007 -0.00000 0.00000 0.00000 0.00000 2.06007 A44 2.09382 0.00000 0.00000 -0.00000 -0.00000 2.09382 A45 2.00006 0.00000 0.00000 -0.00000 -0.00000 2.00006 A46 2.07577 0.00000 0.00000 0.00000 0.00000 2.07577 A47 2.20735 -0.00000 0.00000 -0.00000 -0.00000 2.20735 A48 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 A49 2.11342 -0.00000 0.00000 0.00000 0.00000 2.11342 A50 2.12580 0.00000 0.00000 -0.00000 -0.00000 2.12580 A51 2.06677 0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12228 -0.00000 0.00000 -0.00000 -0.00000 2.12228 A53 2.09413 -0.00000 0.00000 0.00000 0.00000 2.09413 A54 1.92590 0.00000 0.00000 -0.00000 -0.00000 1.92590 A55 2.14138 -0.00000 0.00000 -0.00000 -0.00000 2.14138 A56 2.21589 0.00000 0.00000 0.00000 0.00000 2.21589 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10740 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.09308 A78 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A79 2.10072 -0.00000 0.00000 -0.00000 -0.00000 2.10072 A80 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A81 2.09381 0.00000 0.00000 -0.00000 -0.00000 2.09381 A82 2.09419 -0.00000 0.00000 0.00000 0.00000 2.09419 A83 2.09518 -0.00000 0.00000 0.00000 0.00000 2.09518 A84 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 A85 3.14202 -0.00000 0.00000 -0.00000 -0.00000 3.14202 D1 0.00568 0.00000 0.00000 0.00000 0.00000 0.00568 D2 -3.13061 0.00000 0.00000 0.00001 0.00001 -3.13060 D3 -0.00497 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13808 -0.00000 0.00000 0.00001 0.00001 3.13809 D5 -2.89022 0.00000 0.00000 0.00000 0.00000 -2.89022 D6 -0.81325 -0.00000 0.00000 0.00000 0.00000 -0.81325 D7 1.30911 -0.00000 0.00000 0.00000 0.00000 1.30911 D8 3.02682 0.00000 0.00000 -0.00001 -0.00001 3.02681 D9 0.01442 -0.00000 0.00000 0.00000 0.00000 0.01442 D10 -1.01124 -0.00000 0.00000 -0.00000 -0.00000 -1.01124 D11 1.06463 0.00000 0.00000 -0.00000 -0.00000 1.06462 D12 3.13167 -0.00000 0.00000 -0.00000 -0.00000 3.13166 D13 1.97132 -0.00000 0.00000 -0.00001 -0.00001 1.97131 D14 -2.23600 0.00000 0.00000 -0.00001 -0.00001 -2.23601 D15 -0.16896 -0.00000 0.00000 -0.00001 -0.00001 -0.16898 D16 -0.02078 -0.00000 0.00000 -0.00000 -0.00000 -0.02078 D17 3.12736 0.00000 0.00000 0.00000 0.00000 3.12736 D18 -3.01616 -0.00000 0.00000 0.00001 0.00001 -3.01615 D19 0.13198 -0.00000 0.00000 0.00001 0.00001 0.13199 D20 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D21 3.13141 -0.00000 0.00000 -0.00001 -0.00001 3.13141 D22 0.00069 -0.00000 0.00000 0.00000 0.00000 0.00069 D23 -3.13929 0.00000 0.00000 -0.00000 -0.00000 -3.13929 D24 -0.00381 0.00000 0.00000 -0.00000 -0.00000 -0.00381 D25 3.13251 -0.00000 0.00000 -0.00000 -0.00000 3.13251 D26 0.01703 0.00000 0.00000 0.00000 0.00000 0.01703 D27 -3.13146 -0.00000 0.00000 -0.00000 -0.00000 -3.13146 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13887 0.00000 0.00000 -0.00000 -0.00000 3.13887 D30 -0.92594 -0.00000 0.00000 0.00000 0.00000 -0.92593 D31 1.22906 0.00000 0.00000 0.00000 0.00000 1.22907 D32 -3.00477 -0.00000 0.00000 0.00000 0.00000 -3.00477 D33 -2.98708 -0.00000 0.00000 0.00000 0.00000 -2.98708 D34 -0.83208 0.00000 0.00000 0.00000 0.00000 -0.83208 D35 1.21727 -0.00000 0.00000 0.00000 0.00000 1.21727 D36 1.16893 0.00000 0.00000 0.00000 0.00000 1.16893 D37 -2.95926 0.00000 0.00000 0.00000 0.00000 -2.95926 D38 -0.90991 -0.00000 0.00000 0.00000 0.00000 -0.90991 D39 1.28790 0.00000 0.00000 -0.00000 -0.00000 1.28790 D40 -0.79426 -0.00000 0.00000 -0.00000 -0.00000 -0.79426 D41 -2.89843 0.00000 0.00000 -0.00000 -0.00000 -2.89843 D42 -2.94960 0.00000 0.00000 -0.00000 -0.00000 -2.94960 D43 1.25144 -0.00000 0.00000 -0.00000 -0.00000 1.25144 D44 -0.85273 -0.00000 0.00000 -0.00000 -0.00000 -0.85274 D45 -0.83355 0.00000 0.00000 -0.00000 -0.00000 -0.83355 D46 -2.91570 0.00000 0.00000 -0.00000 -0.00000 -2.91570 D47 1.26331 0.00000 0.00000 -0.00000 -0.00000 1.26331 D48 -3.04025 0.00000 0.00000 -0.00000 -0.00000 -3.04025 D49 0.10093 -0.00000 0.00000 -0.00000 -0.00000 0.10093 D50 1.18350 -0.00000 0.00000 -0.00000 -0.00000 1.18349 D51 -1.95851 -0.00000 0.00000 -0.00000 -0.00000 -1.95851 D52 -0.93802 0.00000 0.00000 -0.00000 -0.00000 -0.93802 D53 2.20316 0.00000 0.00000 -0.00000 -0.00000 2.20316 D54 1.12637 -0.00000 0.00000 0.00000 0.00000 1.12638 D55 -0.97306 -0.00000 0.00000 0.00000 0.00000 -0.97306 D56 -3.06703 -0.00000 0.00000 0.00000 0.00000 -3.06703 D57 -1.04260 0.00000 0.00000 0.00000 0.00000 -1.04260 D58 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D59 1.04718 0.00000 0.00000 0.00000 0.00000 1.04718 D60 -3.11349 -0.00000 0.00000 0.00000 0.00000 -3.11348 D61 1.07026 -0.00000 0.00000 0.00000 0.00000 1.07027 D62 -1.02370 -0.00000 0.00000 0.00000 0.00000 -1.02370 D63 1.84452 -0.00000 0.00000 -0.00001 -0.00001 1.84451 D64 -1.29116 -0.00000 0.00000 -0.00001 -0.00001 -1.29117 D65 -2.27500 -0.00000 0.00000 -0.00001 -0.00001 -2.27502 D66 0.87250 -0.00000 0.00000 -0.00001 -0.00001 0.87249 D67 -0.18666 -0.00000 0.00000 -0.00001 -0.00001 -0.18667 D68 2.96085 0.00000 0.00000 -0.00001 -0.00001 2.96084 D69 0.00557 -0.00000 0.00000 0.00000 0.00000 0.00557 D70 3.13868 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D71 -3.13563 -0.00000 0.00000 0.00000 0.00000 -3.13563 D72 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D73 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D74 0.00761 0.00000 0.00000 0.00000 0.00000 0.00761 D75 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00076 D76 -3.13437 -0.00000 0.00000 -0.00000 -0.00000 -3.13437 D77 3.13573 -0.00000 0.00000 -0.00000 -0.00000 3.13573 D78 -0.00305 0.00000 0.00000 -0.00000 -0.00000 -0.00305 D79 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D80 -3.13628 0.00000 0.00000 -0.00000 -0.00000 -3.13628 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D83 3.13587 0.00000 0.00000 -0.00000 -0.00000 3.13587 D84 -0.00559 0.00000 0.00000 -0.00000 -0.00000 -0.00559 D85 0.00358 0.00000 0.00000 0.00000 0.00000 0.00358 D86 -3.13963 -0.00000 0.00000 -0.00001 -0.00001 -3.13963 D87 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D88 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D89 -3.07208 -0.00000 0.00000 -0.00007 -0.00007 -3.07215 D90 0.06921 -0.00000 0.00000 -0.00007 -0.00007 0.06914 D91 0.07134 -0.00000 0.00000 -0.00008 -0.00008 0.07127 D92 -3.07055 -0.00000 0.00000 -0.00008 -0.00008 -3.07063 D93 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D94 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D95 -0.00254 0.00000 0.00000 -0.00000 -0.00000 -0.00254 D96 3.13806 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13968 D98 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D99 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13968 0.00000 0.00000 -0.00000 -0.00000 -3.13968 D102 0.00713 -0.00000 0.00000 -0.00001 -0.00001 0.00713 D103 0.00222 0.00000 0.00000 -0.00000 -0.00000 0.00222 D104 -3.13415 -0.00000 0.00000 -0.00001 -0.00001 -3.13416 D105 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D106 0.00050 -0.00000 0.00000 0.00000 0.00000 0.00050 D107 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D108 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D109 -0.00167 -0.00000 0.00000 0.00000 0.00000 -0.00166 D110 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D111 3.13478 0.00000 0.00000 0.00001 0.00001 3.13479 D112 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D113 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D114 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D115 3.13999 0.00000 0.00000 -0.00000 -0.00000 3.13999 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13902 0.00000 0.00000 0.00000 0.00000 3.13903 D120 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D121 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000322 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.826284D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747126 -1.563786 2.599337 2 9 0 -3.557635 -0.956632 1.729430 3 9 0 -6.923138 -0.957262 -1.513388 4 8 0 -0.782908 0.324094 -1.209766 5 7 0 -2.191440 1.985871 0.816353 6 7 0 1.565467 -1.040965 0.233159 7 7 0 -1.983725 2.729474 -0.291348 8 7 0 -3.807501 3.454264 0.812080 9 7 0 8.668242 0.759155 -1.745493 10 6 0 -1.504159 -0.181154 -0.113054 11 6 0 -0.862872 -1.542499 0.272642 12 6 0 -1.381595 0.814048 1.060323 13 6 0 -2.968664 -0.393860 -0.487144 14 6 0 -0.774670 -2.470206 -0.935787 15 6 0 0.493708 -1.360431 0.886697 16 6 0 -3.929639 -0.773784 0.442632 17 6 0 -3.407243 -0.212295 -1.795933 18 6 0 2.658686 -0.932245 1.061390 19 6 0 -5.260513 -0.969854 0.133256 20 6 0 -4.733922 -0.398485 -2.159663 21 6 0 -3.287262 2.421181 1.450477 22 6 0 2.399398 -1.179320 2.382281 23 6 0 -5.637032 -0.774485 -1.183365 24 6 0 3.956221 -0.572929 0.480100 25 6 0 -2.977918 3.597058 -0.246059 26 6 0 5.120875 -0.526442 1.254046 27 6 0 4.038294 -0.268126 -0.882559 28 6 0 6.333150 -0.183515 0.688104 29 6 0 5.245851 0.075414 -1.460252 30 6 0 6.401982 0.119877 -0.675897 31 6 0 7.652170 0.472717 -1.265713 32 1 0 -1.515927 -1.984396 1.025779 33 1 0 -0.339402 1.116148 1.146255 34 1 0 -1.705976 0.376718 1.999347 35 1 0 -0.102075 -2.047178 -1.677562 36 1 0 -1.756507 -2.606802 -1.385861 37 1 0 -0.393723 -3.443801 -0.632955 38 1 0 -1.027711 1.260007 -1.300209 39 1 0 -2.679620 0.076316 -2.539470 40 1 0 -5.971670 -1.260273 0.890825 41 1 0 -5.066814 -0.256762 -3.176826 42 1 0 -3.654536 1.967346 2.355637 43 1 0 3.074134 -1.158228 3.220538 44 1 0 -3.100054 4.356498 -0.999987 45 1 0 5.085358 -0.764230 2.307574 46 1 0 3.139064 -0.304082 -1.478866 47 1 0 7.227453 -0.151252 1.293122 48 1 0 5.300268 0.309909 -2.513446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433547 0.000000 3 F 8.724410 4.673594 0.000000 4 O 4.518225 4.240075 6.279848 0.000000 5 N 4.941079 3.370240 6.039759 2.975000 0.000000 6 N 2.557699 5.337800 8.666825 3.075757 4.859650 7 N 5.851981 4.488664 6.283566 2.841004 1.350219 8 N 7.008547 4.512202 5.880183 4.799374 2.183541 9 N 9.328327 12.825408 15.687291 9.476314 11.224998 10 C 3.786426 2.865812 5.650541 1.406505 2.456043 11 C 2.829497 3.118849 6.345017 2.384973 3.809213 12 C 3.543178 2.884122 6.361622 2.398289 1.445178 13 C 4.970129 2.361524 4.124132 2.411467 2.822464 14 C 3.954057 4.139949 6.358167 2.807711 4.993381 15 C 1.743189 4.157719 7.805931 2.977000 4.291003 16 C 5.210337 1.351913 3.580603 3.719902 3.282788 17 C 6.197072 3.606222 3.605042 2.741977 3.624107 18 C 2.533414 6.252161 9.921767 4.310581 5.665612 19 C 6.521199 2.334039 2.340068 4.850459 4.315337 20 C 7.351727 4.101246 2.350015 4.127340 4.583234 21 C 5.785855 3.400079 5.780827 4.212654 1.338818 22 C 1.710243 5.996836 10.106198 5.028929 5.791922 23 C 7.462526 3.583495 1.340296 4.976956 4.846704 24 C 3.971304 7.626669 11.067166 5.110738 6.667403 25 C 6.971839 4.997471 6.157330 4.056981 2.084033 26 C 4.692076 8.702160 12.365378 6.453560 7.744239 27 C 4.963277 8.061927 11.001175 4.868447 6.839327 28 C 6.063136 9.975454 13.460105 7.382266 8.797233 29 C 6.277401 9.420220 12.212844 6.039083 8.009125 30 C 6.748279 10.302350 13.394791 7.207590 8.919396 31 C 8.171021 11.690750 14.647382 8.436573 10.174541 32 H 2.788262 2.391651 6.061378 3.296074 4.032765 33 H 3.236361 3.872149 7.397183 2.524853 2.072510 34 H 3.184847 2.297676 6.429431 3.339645 2.055364 35 H 4.387104 4.973708 6.909542 2.511035 5.181751 36 H 4.820567 3.958808 5.425065 3.093388 5.111903 37 H 3.909438 4.666606 7.042110 3.831606 5.900307 38 H 5.131307 4.526888 6.302205 0.971618 2.522098 39 H 6.390607 4.478994 4.486488 2.329597 3.891821 40 H 6.939262 2.573523 2.603334 5.817727 4.983286 41 H 8.299052 5.180616 2.589144 4.749586 5.407647 42 H 5.648266 2.991852 5.848628 4.864014 2.123768 43 H 2.442403 6.800323 11.063268 6.058188 6.587239 44 H 7.925004 5.990697 6.566247 4.655476 3.121625 45 H 4.420936 8.664444 12.603214 6.927675 7.920769 46 H 4.892848 7.454177 10.083440 3.981066 6.239086 47 H 6.759888 10.823914 14.448715 8.405729 9.670064 48 H 7.098055 9.902957 12.329538 6.221319 8.367921 6 7 8 9 10 6 N 0.000000 7 N 5.204621 0.000000 8 N 7.029297 2.251452 0.000000 9 N 7.589790 10.929826 13.017257 0.000000 10 C 3.206515 2.955254 4.401991 10.345375 0.000000 11 C 2.479904 4.452431 5.824901 10.010625 1.553470 12 C 3.579169 2.420419 3.594076 10.434311 1.543458 13 C 4.636370 3.280801 4.147251 11.761398 1.526422 14 C 2.980840 5.377154 6.881311 10.012642 2.539449 15 C 1.295314 4.924712 6.456567 8.845569 2.526196 16 C 5.505584 4.074079 4.245916 12.878059 2.557920 17 C 5.434312 3.597802 4.517255 12.114603 2.540626 18 C 1.375833 6.065481 7.817620 6.845013 4.390072 19 C 6.827081 4.960106 4.705832 14.160840 3.846155 20 C 6.769097 4.564899 4.953098 13.458442 3.829779 21 C 6.084184 2.197318 1.321158 12.486418 3.520828 22 C 2.309396 6.452808 7.903242 7.752071 4.739282 23 C 7.345307 5.140046 5.021085 14.398226 4.310249 24 C 2.448621 6.839880 8.752364 5.378741 5.506457 25 C 6.510242 1.320293 1.352130 12.080358 4.057652 26 C 3.734686 7.966466 9.785564 4.820146 6.773424 27 C 2.820812 6.752766 8.847852 4.820413 5.596292 28 C 4.865490 8.866523 10.774117 3.501953 7.878151 29 C 4.202282 7.789554 9.926898 3.501660 6.887917 30 C 5.056264 8.790788 10.842774 2.586243 7.931864 31 C 6.448706 9.944486 12.022101 1.159586 9.251731 32 H 3.318629 4.916729 5.905590 10.905243 2.132783 33 H 3.019173 2.715386 4.195971 9.467170 2.150700 34 H 3.978892 3.295434 3.911176 11.036054 2.194126 35 H 2.728373 5.317762 7.084798 9.208615 2.809906 36 H 4.013549 5.452102 6.765651 10.960584 2.750906 37 H 3.219037 6.383896 7.831048 10.050960 3.485431 38 H 3.790813 2.022646 4.123562 9.719087 1.926988 39 H 5.191970 3.546487 4.890351 11.396081 2.708411 40 H 7.568953 5.763620 5.188129 15.011838 4.704352 41 H 7.498674 5.171945 5.591864 13.846753 4.699460 42 H 6.387745 3.221642 2.148695 13.043384 3.915944 43 H 3.348770 7.282135 8.627435 7.722167 5.747023 44 H 7.240189 2.096561 2.144317 12.328400 4.891198 45 H 4.095048 8.302548 9.955659 5.620064 7.044229 46 H 2.439310 6.070884 8.223647 5.636787 4.841495 47 H 5.828653 9.780333 11.619008 3.483948 8.844165 48 H 4.828813 7.990530 10.193015 3.483508 7.232099 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053867 0.000000 15 C 1.500173 2.876677 3.848340 2.482304 0.000000 16 C 3.166209 3.065172 1.390071 3.838192 4.484121 17 C 3.538682 3.648949 1.392209 3.573297 4.871564 18 C 3.660041 4.401524 5.861304 4.259340 2.213818 19 C 4.436958 4.368954 2.443201 4.849402 5.816466 20 C 4.712739 4.803815 2.431764 4.633096 6.126480 21 C 4.793299 2.523224 3.432249 5.994417 5.377190 22 C 3.901907 4.474036 6.137315 4.769767 2.429245 23 C 5.049991 5.066193 2.783843 5.155514 6.497265 24 C 4.920036 5.545507 6.994402 5.290154 3.574140 25 C 5.581891 3.464105 3.998204 6.491665 6.157274 26 C 6.148232 6.642030 8.275867 6.582632 4.716054 27 C 5.194222 5.858421 7.019233 5.293072 4.109439 28 C 7.334996 7.787873 9.378123 7.641144 5.960172 29 C 6.552638 7.128950 8.285254 6.557585 5.491146 30 C 7.512743 8.005023 9.386616 7.634160 6.288140 31 C 8.884456 9.334659 10.684533 8.932037 7.696550 32 H 1.090399 2.801879 2.632334 2.152491 2.108864 33 H 2.847038 1.088493 3.444000 4.169688 2.625812 34 H 2.715829 1.085470 2.893234 4.193724 3.015673 35 H 2.153325 4.161707 3.516801 1.086999 2.720663 36 H 2.163783 4.222155 2.678456 1.088682 3.432408 37 H 2.157582 4.687469 3.994211 1.088447 2.727142 38 H 3.217929 2.428215 2.676500 3.756504 3.736840 39 H 3.718751 3.897131 2.125242 3.561657 4.885987 40 H 5.153797 5.039873 3.415774 5.639970 6.466155 41 H 5.587940 5.716721 3.414003 5.323916 6.974934 42 H 4.944823 2.859055 3.758606 6.230488 5.517229 43 H 4.933332 5.330096 7.130678 5.814604 3.485154 44 H 6.436049 4.443752 4.779768 7.212172 7.011275 45 H 6.334673 6.772598 8.533165 6.911561 4.843305 46 H 4.540589 5.304155 6.188370 4.506034 3.702658 47 H 8.272260 8.666124 10.353212 8.624358 6.853511 48 H 7.012702 7.594293 8.542625 6.864614 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619214 6.743746 0.000000 19 C 1.380356 2.780337 7.973491 0.000000 20 C 2.749484 1.388180 8.081506 2.420999 0.000000 21 C 3.411187 4.181957 6.837481 4.138587 4.803795 22 C 6.631999 7.218704 1.368586 7.986002 8.492539 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888507 7.715633 1.466494 9.231795 9.083907 25 C 4.525962 4.134924 7.348150 5.119648 4.765479 26 C 9.090181 9.062553 2.502833 10.451125 10.430092 27 C 8.093194 7.501559 2.474533 9.380411 8.865651 28 C 10.282680 10.052190 3.768504 11.633538 11.429613 29 C 9.409130 8.664381 3.750664 10.677806 10.015470 30 C 10.430346 9.878548 4.258801 11.741210 11.246271 31 C 11.773296 11.093286 5.685438 13.068110 12.448832 32 H 2.762543 3.831380 4.305309 3.980931 4.797671 33 H 4.117856 4.453412 3.632030 5.440120 5.703947 34 H 2.948167 4.200642 4.652249 4.234416 5.202572 35 H 4.557082 3.782187 4.045583 5.572178 4.940102 36 H 3.380214 2.937133 5.318562 4.155162 3.786877 37 H 4.559450 4.569076 4.300688 5.512997 5.517438 38 H 3.949049 2.841758 4.896186 4.994368 4.150332 39 H 3.343374 1.079620 6.517737 3.859914 2.142392 40 H 2.146494 3.859172 8.638272 1.078888 3.402966 41 H 3.828962 2.159402 8.837539 3.391557 1.079593 42 H 3.353963 4.695479 7.066787 4.018119 5.210582 43 H 7.544361 8.250334 2.210336 8.890058 9.512597 44 H 5.393437 4.647770 8.085986 5.858485 5.159868 45 H 9.205883 9.448158 2.733120 10.573882 10.793898 46 H 7.340255 6.554624 2.660499 8.578758 7.902930 47 H 11.206765 11.074418 4.640828 12.568400 12.452202 48 H 9.752127 8.752615 4.615231 10.962341 10.065384 21 22 23 24 25 21 C 0.000000 22 C 6.794849 0.000000 23 C 4.761388 8.801246 0.000000 24 C 7.897744 2.531738 9.738493 0.000000 25 C 2.087250 7.657512 5.201905 8.123939 0.000000 26 C 8.912005 3.017549 11.033361 1.399133 9.211082 27 C 8.144888 3.765028 9.693236 1.398743 8.035671 28 C 9.995898 4.397302 12.129999 2.417581 10.092640 29 C 9.316061 4.943856 10.919530 2.418359 9.028102 30 C 10.183266 5.202022 12.082849 2.792499 10.012895 31 C 11.438766 6.605202 13.347853 4.219156 11.126544 32 H 4.767295 4.221139 4.829876 5.677536 5.908267 33 H 3.238138 3.781264 6.088227 4.663595 3.880106 34 H 2.642262 4.407039 5.187303 5.938890 4.126775 35 H 6.316349 4.846945 5.700852 4.826872 6.494388 36 H 5.972322 5.788622 4.296145 6.344581 6.424863 37 H 6.863765 4.692659 5.909356 5.329429 7.510090 38 H 3.744351 5.590718 5.039707 5.600780 3.221234 39 H 4.667686 7.183083 3.362910 7.319407 4.212403 40 H 4.590464 8.503280 2.156440 9.960128 5.817965 41 H 5.634723 9.354095 2.137071 9.741059 5.273026 42 H 1.077113 6.822928 4.896168 8.239798 3.143660 43 H 7.510834 1.076284 9.768624 2.937797 8.441408 44 H 3.128142 8.504645 5.726855 8.733895 1.077067 45 H 8.999013 2.718871 11.276365 2.156666 9.516213 46 H 7.570058 4.027606 8.793660 2.139527 7.359089 47 H 10.825959 5.055027 13.115501 3.397024 10.980369 48 H 9.691018 5.882261 11.071114 3.398115 9.191015 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783031 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798889 6.118555 8.060099 7.492984 8.367613 33 H 5.703012 5.019614 6.813367 6.250765 7.054009 34 H 6.926548 6.458935 8.164604 7.770940 8.541772 35 H 6.179497 4.575994 7.105050 5.757859 6.928363 36 H 7.654763 6.269165 8.695757 7.498855 8.631324 37 H 6.517864 5.458021 7.591145 6.698813 7.673542 38 H 6.893529 5.307922 7.760117 6.386428 7.542546 39 H 8.694930 6.927797 9.576783 7.998613 9.270938 40 H 11.122725 10.214139 12.353505 11.538822 12.548573 41 H 11.112802 9.389716 12.037533 10.459829 11.744350 42 H 9.189142 8.640769 10.351847 9.866981 10.664750 43 H 2.907816 4.307817 4.240810 5.305471 5.281129 44 H 9.823820 8.506289 10.604089 9.391148 10.408779 45 H 1.080614 3.394026 2.125299 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140774 3.386906 47 H 2.140085 3.862380 1.080215 3.399880 2.152196 48 H 3.863375 2.141610 3.400034 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372384 3.318448 0.000000 34 H 9.911848 2.561017 1.772582 0.000000 35 H 8.163811 3.051389 4.246987 4.686942 0.000000 36 H 9.900559 2.502254 4.720186 4.512602 1.770709 37 H 8.970836 2.478024 4.895067 4.821554 1.768282 38 H 8.715581 4.021781 2.545516 3.482429 3.454949 39 H 10.417556 4.279219 4.488033 4.651782 3.449035 40 H 13.901904 4.516216 6.118420 4.701564 6.455073 41 H 12.882431 5.766750 6.551514 6.203973 5.486529 42 H 11.966190 4.685983 3.630050 2.540458 6.708434 43 H 6.613988 5.154433 4.596483 5.166896 5.905076 44 H 11.435239 6.842523 4.767329 5.174756 7.103102 45 H 4.570223 6.834382 5.857688 6.893402 6.666089 46 H 4.584427 5.546679 4.583453 6.002989 3.685492 47 H 2.667837 8.937482 7.673666 8.976840 8.132741 48 H 2.667356 8.015639 6.771212 8.334100 5.953140 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935821 4.793014 0.000000 39 H 3.063016 4.609918 2.380272 0.000000 40 H 4.976348 6.180873 5.966169 4.938723 0.000000 41 H 4.437158 6.202119 4.704958 2.493162 4.286208 42 H 6.206783 6.988927 4.556946 5.337465 4.234656 43 H 6.830254 5.665623 6.565831 8.234529 9.341549 44 H 7.102222 8.264600 3.738047 4.568012 6.585550 45 H 7.990472 6.771052 7.381277 9.192129 11.158455 46 H 5.410895 4.801457 4.454246 5.926776 9.462305 47 H 9.691140 8.522498 8.767254 10.625001 13.251740 48 H 7.718596 7.074470 6.512906 7.983349 11.879020 41 42 43 44 45 41 H 0.000000 42 H 6.127751 0.000000 43 H 10.392975 7.469422 0.000000 44 H 5.467078 4.156406 9.292234 0.000000 45 H 11.550011 9.156942 2.243604 10.206018 0.000000 46 H 8.379841 8.125012 4.776838 7.802367 4.282164 47 H 13.082070 11.137104 4.688176 11.499372 2.448147 48 H 10.403729 10.326839 6.323739 9.446208 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901107 0.0620181 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3311241090 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2913086264 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.chk" B after Tr= 0.000000 -0.000003 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2746. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3447 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2746. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 808 239. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000631 -0.000003098 -0.000001990 2 9 0.000000398 -0.000003334 -0.000000816 3 9 0.000000073 0.000000041 -0.000000557 4 8 -0.000000207 0.000001491 0.000000587 5 7 -0.000000681 -0.000001993 0.000002670 6 7 0.000000287 0.000000182 -0.000001488 7 7 -0.000000839 -0.000000216 0.000004231 8 7 -0.000001070 -0.000002047 0.000004962 9 7 -0.000000409 0.000004726 0.000000351 10 6 -0.000000016 -0.000000222 0.000000123 11 6 0.000000448 -0.000000688 -0.000001854 12 6 -0.000000127 -0.000001725 0.000001388 13 6 0.000000012 -0.000000216 -0.000000074 14 6 0.000000565 0.000000996 -0.000003070 15 6 0.000000425 -0.000001114 -0.000001703 16 6 0.000000301 -0.000001652 -0.000000649 17 6 -0.000000128 0.000001406 0.000000157 18 6 0.000000326 -0.000000647 -0.000001225 19 6 0.000000221 -0.000001675 -0.000000720 20 6 -0.000000060 0.000001528 0.000000004 21 6 -0.000000182 -0.000002829 0.000003784 22 6 0.000000518 -0.000002614 -0.000001664 23 6 0.000000128 -0.000000036 -0.000000329 24 6 0.000000150 0.000000491 -0.000000994 25 6 -0.000001082 -0.000000505 0.000005108 26 6 0.000000315 -0.000000228 -0.000000993 27 6 -0.000000047 0.000002349 -0.000000635 28 6 0.000000077 0.000000846 -0.000000673 29 6 -0.000000179 0.000003433 -0.000000231 30 6 -0.000000102 0.000002673 -0.000000269 31 6 -0.000000270 0.000003934 0.000000139 32 1 0.000000609 -0.000001799 -0.000002354 33 1 -0.000000270 -0.000001631 0.000001677 34 1 0.000000045 -0.000003178 0.000000749 35 1 0.000000409 0.000002206 -0.000002617 36 1 0.000000612 0.000001337 -0.000003176 37 1 0.000000897 0.000000727 -0.000004430 38 1 -0.000000511 0.000001388 0.000001878 39 1 -0.000000279 0.000002622 0.000000481 40 1 0.000000426 -0.000002886 -0.000001004 41 1 -0.000000251 0.000002785 0.000000227 42 1 -0.000000431 -0.000004221 0.000003052 43 1 0.000000588 -0.000003450 -0.000001716 44 1 -0.000001372 0.000000472 0.000006191 45 1 0.000000378 -0.000001656 -0.000001327 46 1 -0.000000087 0.000002873 -0.000000557 47 1 0.000000117 0.000000293 -0.000000710 48 1 -0.000000356 0.000004861 0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006191 RMS 0.000001819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000044 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 119 DE= -3.50D-11 DEPred=-1.83D-11 R= 1.92D+00 Trust test= 1.92D+00 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-3.85014792D-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= 1.41320465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004481 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 -0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 -0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 -0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 -0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 -0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 -0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 -0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 -0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 -0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 -0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 -0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69599 -0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 -0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 0.00000 0.00000 0.00000 0.00000 1.86440 A3 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A4 1.91285 -0.00000 0.00000 -0.00000 -0.00000 1.91285 A5 2.26836 0.00000 0.00000 0.00000 0.00000 2.26836 A6 1.95327 -0.00000 0.00000 -0.00000 -0.00000 1.95327 A7 1.79047 0.00000 0.00000 0.00000 0.00000 1.79047 A8 1.79172 -0.00000 0.00000 0.00000 0.00000 1.79172 A9 1.87203 0.00000 0.00000 0.00000 0.00000 1.87204 A10 1.89699 -0.00000 0.00000 -0.00000 -0.00000 1.89699 A11 1.92939 0.00000 0.00000 -0.00000 -0.00000 1.92939 A12 1.92145 0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91219 -0.00000 0.00000 -0.00000 -0.00000 1.91219 A14 1.93088 0.00000 0.00000 0.00000 0.00000 1.93088 A15 1.93906 -0.00000 0.00000 0.00000 0.00000 1.93906 A16 1.94826 0.00000 0.00000 -0.00000 -0.00000 1.94826 A17 1.85396 0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92373 -0.00000 0.00000 0.00000 0.00000 1.92373 A19 1.91261 0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.88394 -0.00000 0.00000 -0.00000 -0.00000 1.88394 A21 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A22 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A23 1.88101 0.00000 0.00000 0.00000 0.00000 1.88101 A24 1.89125 0.00000 0.00000 0.00000 0.00000 1.89125 A25 1.95427 0.00000 0.00000 0.00000 0.00000 1.95427 A26 1.90673 -0.00000 0.00000 0.00000 0.00000 1.90673 A27 2.13819 -0.00000 0.00000 -0.00000 -0.00000 2.13819 A28 2.11118 0.00000 0.00000 0.00000 0.00000 2.11118 A29 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 A30 1.91725 0.00000 0.00000 -0.00000 -0.00000 1.91725 A31 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 A32 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A33 1.90154 -0.00000 0.00000 -0.00000 -0.00000 1.90154 A34 1.89801 -0.00000 0.00000 -0.00000 -0.00000 1.89801 A35 1.89487 -0.00000 0.00000 -0.00000 -0.00000 1.89487 A36 1.98688 0.00000 0.00000 0.00000 0.00000 1.98688 A37 2.11701 -0.00000 0.00000 0.00000 0.00000 2.11701 A38 2.17928 -0.00000 0.00000 -0.00000 -0.00000 2.17928 A39 2.07532 -0.00000 0.00000 0.00000 0.00000 2.07532 A40 2.04815 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2.10740 A59 2.25156 -0.00000 0.00000 -0.00000 -0.00000 2.25156 A60 2.06724 0.00000 0.00000 0.00000 0.00000 2.06724 A61 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A62 2.13285 -0.00000 0.00000 0.00000 0.00000 2.13285 A63 2.12396 -0.00000 0.00000 0.00000 0.00000 2.12396 A64 2.08457 0.00000 0.00000 -0.00000 -0.00000 2.08456 A65 2.07465 0.00000 0.00000 0.00000 0.00000 2.07466 A66 2.00363 -0.00000 0.00000 -0.00000 -0.00000 2.00363 A67 2.12317 0.00000 0.00000 0.00000 0.00000 2.12317 A68 2.15637 0.00000 0.00000 -0.00000 -0.00000 2.15637 A69 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10857 A70 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A71 2.07486 0.00000 0.00000 0.00000 0.00000 2.07486 A72 2.10908 -0.00000 0.00000 -0.00000 -0.00000 2.10908 A73 2.07370 0.00000 0.00000 -0.00000 -0.00000 2.07370 A74 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A75 2.09040 0.00000 0.00000 -0.00000 -0.00000 2.09040 A76 2.09970 -0.00000 0.00000 0.00000 0.00000 2.09970 A77 2.09308 0.00000 0.00000 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-0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000296 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.141159D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563776 2.599351 2 9 0 -3.557638 -0.956616 1.729434 3 9 0 -6.923133 -0.957275 -1.513393 4 8 0 -0.782904 0.324083 -1.209767 5 7 0 -2.191441 1.985874 0.816336 6 7 0 1.565466 -1.040963 0.233170 7 7 0 -1.983724 2.729468 -0.291371 8 7 0 -3.807493 3.454277 0.812055 9 7 0 8.668230 0.759170 -1.745502 10 6 0 -1.504157 -0.181156 -0.113052 11 6 0 -0.862872 -1.542498 0.272657 12 6 0 -1.381596 0.814054 1.060318 13 6 0 -2.968662 -0.393866 -0.487143 14 6 0 -0.774671 -2.470217 -0.935764 15 6 0 0.493707 -1.360427 0.886711 16 6 0 -3.929639 -0.773779 0.442634 17 6 0 -3.407237 -0.212313 -1.795936 18 6 0 2.658686 -0.932244 1.061399 19 6 0 -5.260512 -0.969851 0.133256 20 6 0 -4.733914 -0.398506 -2.159667 21 6 0 -3.287256 2.421198 1.450460 22 6 0 2.399401 -1.179317 2.382291 23 6 0 -5.637027 -0.774496 -1.183367 24 6 0 3.956219 -0.572928 0.480105 25 6 0 -2.977914 3.597057 -0.246088 26 6 0 5.120891 -0.526523 1.254030 27 6 0 4.038272 -0.268041 -0.882537 28 6 0 6.333163 -0.183592 0.688084 29 6 0 5.245826 0.075504 -1.460233 30 6 0 6.401974 0.119886 -0.675898 31 6 0 7.652159 0.472732 -1.265718 32 1 0 -1.515928 -1.984388 1.025798 33 1 0 -0.339403 1.116155 1.146250 34 1 0 -1.705980 0.376731 1.999344 35 1 0 -0.102080 -2.047193 -1.677545 36 1 0 -1.756509 -2.606821 -1.385833 37 1 0 -0.393719 -3.443808 -0.632924 38 1 0 -1.027709 1.259995 -1.300218 39 1 0 -2.679612 0.076289 -2.539473 40 1 0 -5.971671 -1.260263 0.890827 41 1 0 -5.066804 -0.256794 -3.176832 42 1 0 -3.654532 1.967372 2.355625 43 1 0 3.074138 -1.158219 3.220546 44 1 0 -3.100048 4.356491 -1.000022 45 1 0 5.085390 -0.764385 2.307542 46 1 0 3.139028 -0.303936 -1.478827 47 1 0 7.227479 -0.151393 1.293085 48 1 0 5.300227 0.310065 -2.513413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433555 0.000000 3 F 8.724415 4.673594 0.000000 4 O 4.518228 4.240075 6.279847 0.000000 5 N 4.941088 3.370236 6.039758 2.974998 0.000000 6 N 2.557699 5.337800 8.666822 3.075753 4.859647 7 N 5.851989 4.488660 6.283564 2.841002 1.350219 8 N 7.008556 4.512204 5.880197 4.799377 2.183541 9 N 9.328327 12.825402 15.687277 9.476299 11.224984 10 C 3.786430 2.865811 5.650541 1.406505 2.456042 11 C 2.829497 3.118849 6.345016 2.384974 3.809212 12 C 3.543186 2.884119 6.361622 2.398288 1.445178 13 C 4.970133 2.361523 4.124132 2.411467 2.822462 14 C 3.954054 4.139948 6.358163 2.807714 4.993380 15 C 1.743190 4.157721 7.805931 2.977000 4.291003 16 C 5.210343 1.351913 3.580603 3.719902 3.282785 17 C 6.197075 3.606222 3.605042 2.741977 3.624107 18 C 2.533413 6.252164 9.921766 4.310580 5.665616 19 C 6.521205 2.334039 2.340068 4.850459 4.315335 20 C 7.351730 4.101246 2.350015 4.127339 4.583234 21 C 5.785864 3.400082 5.780840 4.212657 1.338817 22 C 1.710243 5.996844 10.106201 5.028932 5.791933 23 C 7.462530 3.583495 1.340296 4.976955 4.846702 24 C 3.971303 7.626670 11.067162 5.110733 6.667402 25 C 6.971847 4.997469 6.157334 4.056981 2.084033 26 C 4.692077 8.702175 12.365383 6.453574 7.744283 27 C 4.963275 8.061909 11.001155 4.868411 6.839271 28 C 6.063137 9.975465 13.460106 7.382274 8.797266 29 C 6.277399 9.420203 12.212822 6.039049 8.009071 30 C 6.748278 10.302346 13.394781 7.207578 8.919386 31 C 8.171021 11.690745 14.647369 8.436559 10.174528 32 H 2.788262 2.391652 6.061379 3.296075 4.032763 33 H 3.236369 3.872147 7.397183 2.524853 2.072510 34 H 3.184857 2.297674 6.429431 3.339645 2.055364 35 H 4.387105 4.973705 6.909532 2.511034 5.181747 36 H 4.820563 3.958804 5.425060 3.093397 5.111904 37 H 3.909431 4.666609 7.042110 3.831608 5.900306 38 H 5.131312 4.526886 6.302203 0.971618 2.522097 39 H 6.390608 4.478994 4.486488 2.329597 3.891822 40 H 6.939267 2.573522 2.603336 5.817727 4.983282 41 H 8.299054 5.180615 2.589143 4.749585 5.407649 42 H 5.648276 2.991857 5.848643 4.864017 2.123768 43 H 2.442404 6.800332 11.063272 6.058190 6.587251 44 H 7.925012 5.990695 6.566250 4.655476 3.121626 45 H 4.420938 8.664473 12.603228 6.927705 7.920851 46 H 4.892844 7.454144 10.083409 3.980999 6.238983 47 H 6.759890 10.823934 14.448723 8.405747 9.670122 48 H 7.098052 9.902929 12.329506 6.221268 8.367834 6 7 8 9 10 6 N 0.000000 7 N 5.204617 0.000000 8 N 7.029294 2.251451 0.000000 9 N 7.589788 10.929807 13.017233 0.000000 10 C 3.206512 2.955252 4.401995 10.345364 0.000000 11 C 2.479903 4.452430 5.824904 10.010621 1.553470 12 C 3.579167 2.420420 3.594077 10.434301 1.543458 13 C 4.636367 3.280799 4.147259 11.761386 1.526421 14 C 2.980841 5.377153 6.881316 10.012641 2.539449 15 C 1.295314 4.924711 6.456568 8.845566 2.526196 16 C 5.505582 4.074075 4.245922 12.878050 2.557919 17 C 5.434307 3.597802 4.517268 12.114587 2.540626 18 C 1.375832 6.065484 7.817623 6.845012 4.390072 19 C 6.827080 4.960102 4.705842 14.160830 3.846155 20 C 6.769092 4.564899 4.953113 13.458425 3.829779 21 C 6.084181 2.197317 1.321159 12.486399 3.520832 22 C 2.309396 6.452818 7.903251 7.752072 4.739286 23 C 7.345304 5.140043 5.021098 14.398212 4.310248 24 C 2.448619 6.839878 8.752360 5.378741 5.506454 25 C 6.510239 1.320293 1.352130 12.080335 4.057653 26 C 3.734683 7.966511 9.785610 4.820146 6.773438 27 C 2.820812 6.752701 8.847787 4.820413 5.596265 28 C 4.865487 8.866558 10.774152 3.501953 7.878160 29 C 4.202281 7.789490 9.926832 3.501660 6.887891 30 C 5.056262 8.790774 10.842757 2.586243 7.931855 31 C 6.448703 9.944469 12.022079 1.159586 9.251721 32 H 3.318629 4.916727 5.905593 10.905241 2.132783 33 H 3.019172 2.715387 4.195968 9.467160 2.150700 34 H 3.978892 3.295434 3.911176 11.036048 2.194126 35 H 2.728377 5.317758 7.084799 9.208617 2.809903 36 H 4.013551 5.452105 6.765660 10.960585 2.750909 37 H 3.219035 6.383895 7.831053 10.050959 3.485432 38 H 3.790810 2.022643 4.123563 9.719070 1.926988 39 H 5.191963 3.546488 4.890365 11.396061 2.708411 40 H 7.568952 5.763615 5.188136 15.011829 4.704351 41 H 7.498669 5.171946 5.591881 13.846733 4.699459 42 H 6.387744 3.221642 2.148695 13.043368 3.915949 43 H 3.348770 7.282146 8.627444 7.722168 5.747027 44 H 7.240186 2.096561 2.144317 12.328375 4.891199 45 H 4.095043 8.302634 9.955750 5.620065 7.044257 46 H 2.439312 6.070765 8.223532 5.636788 4.841445 47 H 5.828649 9.780396 11.619074 3.483948 8.844184 48 H 4.828813 7.990427 10.192908 3.483507 7.232059 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053865 0.000000 15 C 1.500173 2.876677 3.848339 2.482304 0.000000 16 C 3.166209 3.065170 1.390071 3.838190 4.484122 17 C 3.538681 3.648950 1.392209 3.573293 4.871562 18 C 3.660040 4.401527 5.861304 4.259338 2.213818 19 C 4.436958 4.368953 2.443202 4.849399 5.816467 20 C 4.712737 4.803816 2.431764 4.633091 6.126479 21 C 4.793302 2.523224 3.432257 5.994421 5.377191 22 C 3.901907 4.474046 6.137319 4.769763 2.429245 23 C 5.049990 5.066193 2.783843 5.155510 6.497264 24 C 4.920035 5.545507 6.994399 5.290153 3.574139 25 C 5.581893 3.464106 3.998206 6.491667 6.157275 26 C 6.148229 6.642064 8.275877 6.582613 4.716052 27 C 5.194220 5.858377 7.019208 5.293093 4.109438 28 C 7.334993 7.787898 9.378129 7.641128 5.960170 29 C 6.552635 7.128910 8.285229 6.557602 5.491145 30 C 7.512740 8.005016 9.386606 7.634160 6.288138 31 C 8.884453 9.334650 10.684522 8.932037 7.696548 32 H 1.090399 2.801877 2.632335 2.152491 2.108864 33 H 2.847037 1.088493 3.444000 4.169689 2.625812 34 H 2.715828 1.085470 2.893234 4.193722 3.015675 35 H 2.153325 4.161706 3.516794 1.086999 2.720665 36 H 2.163783 4.222156 2.678457 1.088682 3.432408 37 H 2.157582 4.687468 3.994212 1.088447 2.727140 38 H 3.217931 2.428215 2.676499 3.756506 3.736840 39 H 3.718749 3.897132 2.125242 3.561653 4.885984 40 H 5.153796 5.039871 3.415773 5.639967 6.466155 41 H 5.587938 5.716722 3.414003 5.323911 6.974932 42 H 4.944827 2.859056 3.758616 6.230493 5.517232 43 H 4.933332 5.330105 7.130682 5.814601 3.485154 44 H 6.436051 4.443753 4.779769 7.212174 7.011276 45 H 6.334669 6.772661 8.533187 6.911527 4.843302 46 H 4.540588 5.304075 6.188328 4.506077 3.702656 47 H 8.272257 8.666167 10.353226 8.624333 6.853509 48 H 7.012700 7.594229 8.542588 6.864644 6.119968 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619215 6.743744 0.000000 19 C 1.380356 2.780337 7.973492 0.000000 20 C 2.749483 1.388180 8.081503 2.420999 0.000000 21 C 3.411194 4.181969 6.837483 4.138596 4.803808 22 C 6.632004 7.218706 1.368586 7.986007 8.492540 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888505 7.715626 1.466493 9.231793 9.083901 25 C 4.525961 4.134930 7.348153 5.119649 4.765485 26 C 9.090192 9.062559 2.502832 10.451135 10.430096 27 C 8.093173 7.501533 2.474532 9.380392 8.865627 28 C 10.282687 10.052192 3.768504 11.633544 11.429614 29 C 9.409109 8.664354 3.750663 10.677786 10.015444 30 C 10.430339 9.878535 4.258800 11.741203 11.246257 31 C 11.773288 11.093271 5.685438 13.068101 12.448816 32 H 2.762545 3.831380 4.305308 3.980933 4.797671 33 H 4.117854 4.453413 3.632035 5.440119 5.703948 34 H 2.948166 4.200642 4.652254 4.234415 5.202572 35 H 4.557076 3.782176 4.045585 5.572171 4.940091 36 H 3.380211 2.937134 5.318562 4.155159 3.786874 37 H 4.559452 4.569075 4.300681 5.513000 5.517436 38 H 3.949047 2.841757 4.896188 4.994366 4.150330 39 H 3.343374 1.079620 6.517733 3.859915 2.142392 40 H 2.146494 3.859172 8.638273 1.078888 3.402966 41 H 3.828962 2.159402 8.837536 3.391557 1.079593 42 H 3.353973 4.695492 7.066790 4.018131 5.210596 43 H 7.544368 8.250336 2.210335 8.890064 9.512599 44 H 5.393436 4.647776 8.085988 5.858485 5.159874 45 H 9.205906 9.448175 2.733118 10.573903 10.793913 46 H 7.340219 6.554581 2.660498 8.578726 7.902893 47 H 11.206780 11.074428 4.640827 12.568413 12.452209 48 H 9.752095 8.752576 4.615230 10.962311 10.065347 21 22 23 24 25 21 C 0.000000 22 C 6.794858 0.000000 23 C 4.761400 8.801249 0.000000 24 C 7.897741 2.531739 9.738488 0.000000 25 C 2.087251 7.657522 5.201909 8.123936 0.000000 26 C 8.912047 3.017552 11.033368 1.399133 9.211129 27 C 8.144829 3.765026 9.693215 1.398743 8.035603 28 C 9.995929 4.397304 12.130002 2.417581 10.092677 29 C 9.316003 4.943854 10.919508 2.418359 9.028033 30 C 10.183252 5.202022 12.082839 2.792499 10.012879 31 C 11.438748 6.605202 13.347840 4.219156 11.126523 32 H 4.767297 4.221139 4.829877 5.677535 5.908267 33 H 3.238135 3.781275 6.088226 4.663595 3.880105 34 H 2.642262 4.407050 5.187303 5.938892 4.126776 35 H 6.316350 4.846946 5.700843 4.826874 6.494386 36 H 5.972329 5.788619 4.296141 6.344581 6.424869 37 H 6.863770 4.692649 5.909357 5.329423 7.510092 38 H 3.744353 5.590725 5.039705 5.600777 3.221233 39 H 4.667698 7.183083 3.362910 7.319398 4.212411 40 H 4.590471 8.503286 2.156441 9.960127 5.817965 41 H 5.634737 9.354096 2.137071 9.741051 5.273034 42 H 1.077113 6.822937 4.896182 8.239796 3.143660 43 H 7.510843 1.076284 9.768628 2.937797 8.441418 44 H 3.128142 8.504655 5.726859 8.733892 1.077067 45 H 8.999096 2.718876 11.276381 2.156665 9.516305 46 H 7.569955 4.027601 8.793627 2.139527 7.358965 47 H 10.826018 5.055031 13.115510 3.397024 10.980436 48 H 9.690926 5.882258 11.071081 3.398115 9.190902 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798884 6.118556 8.060096 7.492985 8.367611 33 H 5.703054 5.019563 6.813398 6.250719 7.054001 34 H 6.926581 6.458900 8.164630 7.770908 8.541768 35 H 6.179482 4.576018 7.105038 5.757879 6.928366 36 H 7.654746 6.269185 8.695743 7.498873 8.631325 37 H 6.517827 5.458053 7.591114 6.698841 7.673539 38 H 6.893556 5.307873 7.760136 6.386381 7.542533 39 H 8.694935 6.927767 9.576782 7.998583 9.270922 40 H 11.122734 10.214121 12.353512 11.538804 12.548566 41 H 11.112804 9.389692 12.037532 10.459803 11.744335 42 H 9.189182 8.640717 10.351878 9.866930 10.664738 43 H 2.907822 4.307814 4.240814 5.305468 5.281129 44 H 9.823870 8.506216 10.604127 9.391074 10.408760 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079579 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141610 3.400034 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372374 3.318446 0.000000 34 H 9.911842 2.561014 1.772583 0.000000 35 H 8.163814 3.051389 4.246989 4.686941 0.000000 36 H 9.900561 2.502252 4.720189 4.512600 1.770709 37 H 8.970834 2.478027 4.895066 4.821554 1.768282 38 H 8.715566 4.021782 2.545517 3.482429 3.454948 39 H 10.417538 4.279218 4.488034 4.651783 3.449024 40 H 13.901896 4.516217 6.118418 4.701561 6.455067 41 H 12.882414 5.766749 6.551515 6.203974 5.486517 42 H 11.966175 4.685987 3.630047 2.540458 6.708436 43 H 6.613989 5.154433 4.596493 5.166908 5.905078 44 H 11.435215 6.842524 4.767329 5.174757 7.103100 45 H 4.570224 6.834374 5.857764 6.893463 6.666060 46 H 4.584428 5.546682 4.583358 6.002923 3.685542 47 H 2.667837 8.937477 7.673718 8.976882 8.132721 48 H 2.667356 8.015641 6.771140 8.334048 5.953173 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935829 4.793015 0.000000 39 H 3.063019 4.609915 2.380273 0.000000 40 H 4.976343 6.180876 5.966166 4.938723 0.000000 41 H 4.437157 6.202117 4.704957 2.493162 4.286208 42 H 6.206790 6.988934 4.556947 5.337477 4.234666 43 H 6.830251 5.665614 6.565837 8.234529 9.341556 44 H 7.102229 8.264602 3.738047 4.568020 6.585549 45 H 7.990442 6.770988 7.381329 9.192145 11.158475 46 H 5.410934 4.801526 4.454153 5.926729 9.462276 47 H 9.691118 8.522451 8.767290 10.625008 13.251754 48 H 7.718626 7.074520 6.512832 7.983305 11.878992 41 42 43 44 45 41 H 0.000000 42 H 6.127766 0.000000 43 H 10.392976 7.469431 0.000000 44 H 5.467086 4.156406 9.292244 0.000000 45 H 11.550023 9.157021 2.243617 10.206113 0.000000 46 H 8.379804 8.124920 4.776832 7.802238 4.282163 47 H 13.082074 11.137160 4.688182 11.499443 2.448148 48 H 10.403691 10.326757 6.323735 9.446086 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901099 0.0620183 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3313234428 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2915079660 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1329 229. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1295 811. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000664 -0.000003395 -0.000002063 2 9 0.000000342 -0.000003266 -0.000000919 3 9 0.000000205 0.000000051 -0.000000466 4 8 -0.000000134 0.000001132 0.000000716 5 7 -0.000000302 -0.000001383 0.000003147 6 7 0.000000294 0.000000098 -0.000001425 7 7 -0.000000889 -0.000000418 0.000003665 8 7 -0.000001007 -0.000002281 0.000005187 9 7 -0.000000336 0.000004879 0.000000337 10 6 0.000000083 -0.000000196 -0.000000126 11 6 0.000000388 -0.000000576 -0.000001815 12 6 -0.000000177 -0.000001680 0.000001368 13 6 -0.000000042 -0.000000228 -0.000000172 14 6 0.000000618 0.000000972 -0.000003178 15 6 0.000000380 -0.000000992 -0.000001668 16 6 0.000000099 -0.000001834 -0.000000418 17 6 -0.000000122 0.000001417 0.000000155 18 6 0.000000213 -0.000000765 -0.000001427 19 6 0.000000541 -0.000001656 -0.000000508 20 6 -0.000000127 0.000001528 0.000000022 21 6 -0.000000892 -0.000002955 0.000003545 22 6 0.000000565 -0.000002348 -0.000001570 23 6 -0.000000116 -0.000000013 -0.000000636 24 6 0.000000326 0.000000509 -0.000000894 25 6 -0.000000921 -0.000000410 0.000005409 26 6 0.000000202 -0.000000261 -0.000000934 27 6 0.000000001 0.000002326 -0.000000756 28 6 0.000000119 0.000000882 -0.000000544 29 6 -0.000000253 0.000003411 -0.000000277 30 6 -0.000000131 0.000002802 -0.000000391 31 6 -0.000000371 0.000003646 0.000000158 32 1 0.000000637 -0.000001766 -0.000002436 33 1 -0.000000245 -0.000001631 0.000001694 34 1 0.000000055 -0.000003139 0.000000744 35 1 0.000000413 0.000002191 -0.000002580 36 1 0.000000620 0.000001362 -0.000003151 37 1 0.000000877 0.000000747 -0.000004404 38 1 -0.000000563 0.000001458 0.000001932 39 1 -0.000000282 0.000002625 0.000000482 40 1 0.000000345 -0.000002894 -0.000001036 41 1 -0.000000229 0.000002791 0.000000218 42 1 -0.000000313 -0.000004146 0.000003037 43 1 0.000000605 -0.000003418 -0.000001677 44 1 -0.000001318 0.000000425 0.000006187 45 1 0.000000403 -0.000001608 -0.000001388 46 1 -0.000000037 0.000002839 -0.000000525 47 1 0.000000152 0.000000333 -0.000000689 48 1 -0.000000339 0.000004837 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006187 RMS 0.000001819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000057 Search for a local minimum. Step number 120 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 DE= 4.68D-11 DEPred=-2.14D-11 R=-2.19D+00 Trust test=-2.19D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-4.49175870D-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= 1.41320465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003516 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 -0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 -0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 -0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 -0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 0.00000 0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 -0.00000 0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 0.00000 0.00000 0.00000 0.00000 2.64378 R48 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69599 -0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 0.00000 0.00000 0.00000 0.00000 1.56033 A2 1.86440 -0.00000 0.00000 -0.00000 -0.00000 1.86440 A3 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A4 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A5 2.26836 -0.00000 0.00000 -0.00000 -0.00000 2.26836 A6 1.95327 0.00000 0.00000 0.00000 0.00000 1.95327 A7 1.79047 -0.00000 0.00000 -0.00000 -0.00000 1.79047 A8 1.79172 -0.00000 0.00000 -0.00000 -0.00000 1.79172 A9 1.87204 -0.00000 0.00000 -0.00000 -0.00000 1.87203 A10 1.89699 0.00000 0.00000 0.00000 0.00000 1.89699 A11 1.92939 0.00000 0.00000 0.00000 0.00000 1.92939 A12 1.92145 -0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91219 0.00000 0.00000 -0.00000 -0.00000 1.91219 A14 1.93088 -0.00000 0.00000 -0.00000 -0.00000 1.93088 A15 1.93906 0.00000 0.00000 -0.00000 -0.00000 1.93906 A16 1.94826 -0.00000 0.00000 0.00000 0.00000 1.94826 A17 1.85396 -0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92373 -0.00000 0.00000 -0.00000 -0.00000 1.92373 A19 1.91261 0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.88394 0.00000 0.00000 0.00000 0.00000 1.88394 A21 1.92835 0.00000 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0.00000 1.26331 D48 -3.04025 -0.00000 0.00000 -0.00000 -0.00000 -3.04025 D49 0.10093 -0.00000 0.00000 -0.00000 -0.00000 0.10093 D50 1.18350 0.00000 0.00000 -0.00000 -0.00000 1.18350 D51 -1.95851 0.00000 0.00000 -0.00000 -0.00000 -1.95851 D52 -0.93802 0.00000 0.00000 -0.00000 -0.00000 -0.93802 D53 2.20316 0.00000 0.00000 -0.00000 -0.00000 2.20316 D54 1.12637 -0.00000 0.00000 0.00001 0.00001 1.12638 D55 -0.97307 -0.00000 0.00000 0.00001 0.00001 -0.97306 D56 -3.06703 0.00000 0.00000 0.00001 0.00001 -3.06703 D57 -1.04261 0.00000 0.00000 0.00001 0.00001 -1.04260 D58 3.14114 0.00000 0.00000 0.00001 0.00001 3.14115 D59 1.04718 0.00000 0.00000 0.00001 0.00001 1.04718 D60 -3.11349 -0.00000 0.00000 0.00001 0.00001 -3.11348 D61 1.07026 -0.00000 0.00000 0.00001 0.00001 1.07027 D62 -1.02371 -0.00000 0.00000 0.00001 0.00001 -1.02370 D63 1.84452 -0.00000 0.00000 -0.00001 -0.00001 1.84451 D64 -1.29116 -0.00000 0.00000 -0.00001 -0.00001 -1.29117 D65 -2.27501 -0.00000 0.00000 -0.00001 -0.00001 -2.27502 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0.00000 0.00000 0.00000 0.00000 -0.00116 D121 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 -0.00000 0.00000 0.00000 0.00000 -0.00141 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=-1.420569D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563776 2.599342 2 9 0 -3.557638 -0.956628 1.729429 3 9 0 -6.923134 -0.957270 -1.513396 4 8 0 -0.782906 0.324095 -1.209763 5 7 0 -2.191445 1.985872 0.816352 6 7 0 1.565467 -1.040962 0.233162 7 7 0 -1.983732 2.729473 -0.291351 8 7 0 -3.807505 3.454267 0.812081 9 7 0 8.668242 0.759148 -1.745500 10 6 0 -1.504159 -0.181152 -0.113052 11 6 0 -0.862871 -1.542495 0.272647 12 6 0 -1.381599 0.814052 1.060325 13 6 0 -2.968663 -0.393861 -0.487144 14 6 0 -0.774668 -2.470205 -0.935780 15 6 0 0.493708 -1.360426 0.886702 16 6 0 -3.929640 -0.773784 0.442630 17 6 0 -3.407240 -0.212299 -1.795935 18 6 0 2.658687 -0.932242 1.061392 19 6 0 -5.260512 -0.969856 0.133251 20 6 0 -4.733917 -0.398492 -2.159668 21 6 0 -3.287265 2.421184 1.450478 22 6 0 2.399400 -1.179313 2.382284 23 6 0 -5.637029 -0.774491 -1.183370 24 6 0 3.956222 -0.572928 0.480101 25 6 0 -2.977924 3.597059 -0.246061 26 6 0 5.120881 -0.526461 1.254041 27 6 0 4.038291 -0.268108 -0.882555 28 6 0 6.333155 -0.183536 0.688097 29 6 0 5.245847 0.075430 -1.460250 30 6 0 6.401982 0.119873 -0.675899 31 6 0 7.652170 0.472711 -1.265717 32 1 0 -1.515927 -1.984391 1.025785 33 1 0 -0.339406 1.116154 1.146259 34 1 0 -1.705981 0.376721 1.999347 35 1 0 -0.102074 -2.047178 -1.677556 36 1 0 -1.756504 -2.606803 -1.385854 37 1 0 -0.393720 -3.443799 -0.632946 38 1 0 -1.027713 1.260007 -1.300210 39 1 0 -2.679615 0.076311 -2.539471 40 1 0 -5.971671 -1.260275 0.890819 41 1 0 -5.066807 -0.256771 -3.176831 42 1 0 -3.654538 1.967351 2.355640 43 1 0 3.074137 -1.158219 3.220540 44 1 0 -3.100061 4.356498 -0.999989 45 1 0 5.085367 -0.764266 2.307566 46 1 0 3.139057 -0.304049 -1.478858 47 1 0 7.227461 -0.151289 1.293111 48 1 0 5.300261 0.309940 -2.513441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433552 0.000000 3 F 8.724413 4.673594 0.000000 4 O 4.518224 4.240076 6.279848 0.000000 5 N 4.941080 3.370238 6.039760 2.975001 0.000000 6 N 2.557699 5.337803 8.666823 3.075755 4.859653 7 N 5.851982 4.488661 6.283563 2.841005 1.350219 8 N 7.008548 4.512201 5.880191 4.799378 2.183541 9 N 9.328327 12.825411 15.687287 9.476312 11.225005 10 C 3.786426 2.865812 5.650542 1.406504 2.456043 11 C 2.829498 3.118850 6.345016 2.384973 3.809213 12 C 3.543179 2.884121 6.361622 2.398289 1.445177 13 C 4.970131 2.361524 4.124132 2.411467 2.822464 14 C 3.954057 4.139949 6.358164 2.807712 4.993381 15 C 1.743189 4.157722 7.805931 2.976999 4.291004 16 C 5.210340 1.351913 3.580603 3.719903 3.282787 17 C 6.197073 3.606222 3.605042 2.741978 3.624108 18 C 2.533414 6.252165 9.921767 4.310579 5.665617 19 C 6.521203 2.334039 2.340068 4.850459 4.315337 20 C 7.351729 4.101246 2.350015 4.127340 4.583236 21 C 5.785856 3.400079 5.780835 4.212657 1.338818 22 C 1.710243 5.996842 10.106200 5.028928 5.791926 23 C 7.462529 3.583495 1.340296 4.976956 4.846704 24 C 3.971304 7.626673 11.067165 5.110737 6.667409 25 C 6.971839 4.997469 6.157331 4.056984 2.084032 26 C 4.692076 8.702168 12.365379 6.453563 7.744256 27 C 4.963277 8.061926 11.001170 4.868440 6.839322 28 C 6.063136 9.975461 13.460106 7.382269 8.797249 29 C 6.277401 9.420220 12.212838 6.039077 8.009121 30 C 6.748278 10.302354 13.394789 7.207588 8.919403 31 C 8.171021 11.690753 14.647378 8.436571 10.174548 32 H 2.788264 2.391652 6.061379 3.296074 4.032764 33 H 3.236361 3.872148 7.397184 2.524854 2.072510 34 H 3.184849 2.297675 6.429432 3.339645 2.055364 35 H 4.387104 4.973708 6.909538 2.511035 5.181752 36 H 4.820567 3.958806 5.425061 3.093390 5.111903 37 H 3.909438 4.666606 7.042107 3.831607 5.900306 38 H 5.131307 4.526887 6.302202 0.971618 2.522100 39 H 6.390606 4.478994 4.486488 2.329598 3.891822 40 H 6.939266 2.573523 2.603334 5.817728 4.983284 41 H 8.299053 5.180616 2.589144 4.749586 5.407649 42 H 5.648266 2.991853 5.848638 4.864017 2.123768 43 H 2.442403 6.800330 11.063271 6.058186 6.587244 44 H 7.925004 5.990694 6.566247 4.655479 3.121625 45 H 4.420936 8.664455 12.603218 6.927681 7.920794 46 H 4.892848 7.454173 10.083432 3.981052 6.239069 47 H 6.759888 10.823923 14.448718 8.405734 9.670086 48 H 7.098055 9.902955 12.329529 6.221310 8.367911 6 7 8 9 10 6 N 0.000000 7 N 5.204624 0.000000 8 N 7.029301 2.251452 0.000000 9 N 7.589790 10.929835 13.017264 0.000000 10 C 3.206516 2.955252 4.401993 10.345375 0.000000 11 C 2.479903 4.452430 5.824903 10.010624 1.553471 12 C 3.579172 2.420419 3.594076 10.434317 1.543458 13 C 4.636369 3.280798 4.147255 11.761397 1.526422 14 C 2.980838 5.377153 6.881314 10.012638 2.539450 15 C 1.295314 4.924713 6.456568 8.845568 2.526197 16 C 5.505585 4.074076 4.245919 12.878059 2.557920 17 C 5.434310 3.597800 4.517263 12.114599 2.540626 18 C 1.375833 6.065487 7.817625 6.845012 4.390073 19 C 6.827081 4.960102 4.705837 14.160839 3.846156 20 C 6.769095 4.564897 4.953108 13.458437 3.829780 21 C 6.084187 2.197318 1.321158 12.486424 3.520830 22 C 2.309396 6.452812 7.903245 7.752071 4.739283 23 C 7.345306 5.140042 5.021093 14.398222 4.310249 24 C 2.448621 6.839887 8.752370 5.378741 5.506458 25 C 6.510246 1.320293 1.352131 12.080366 4.057653 26 C 3.734685 7.966485 9.785582 4.820146 6.773429 27 C 2.820813 6.752760 8.847846 4.820413 5.596288 28 C 4.865490 8.866541 10.774134 3.501954 7.878155 29 C 4.202282 7.789550 9.926894 3.501660 6.887914 30 C 5.056264 8.790796 10.842781 2.586243 7.931864 31 C 6.448705 9.944495 12.022108 1.159586 9.251731 32 H 3.318629 4.916727 5.905591 10.905242 2.132782 33 H 3.019178 2.715388 4.195970 9.467177 2.150701 34 H 3.978896 3.295434 3.911175 11.036060 2.194125 35 H 2.728371 5.317763 7.084802 9.208611 2.809906 36 H 4.013548 5.452101 6.765655 10.960580 2.750906 37 H 3.219034 6.383895 7.831050 10.050955 3.485432 38 H 3.790814 2.022647 4.123566 9.719089 1.926988 39 H 5.191967 3.546486 4.890360 11.396075 2.708411 40 H 7.568954 5.763616 5.188132 15.011838 4.704352 41 H 7.498671 5.171944 5.591875 13.846746 4.699460 42 H 6.387748 3.221642 2.148695 13.043389 3.915946 43 H 3.348770 7.282140 8.627438 7.722167 5.747024 44 H 7.240193 2.096561 2.144317 12.328409 4.891199 45 H 4.095047 8.302575 9.955685 5.620064 7.044236 46 H 2.439311 6.070865 8.223629 5.636787 4.841486 47 H 5.828652 9.780358 11.619033 3.483949 8.844172 48 H 4.828814 7.990518 10.193002 3.483507 7.232092 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053866 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166209 3.065172 1.390071 3.838190 4.484123 17 C 3.538681 3.648950 1.392209 3.573295 4.871563 18 C 3.660041 4.401528 5.861305 4.259338 2.213818 19 C 4.436958 4.368954 2.443201 4.849400 5.816467 20 C 4.712738 4.803816 2.431764 4.633093 6.126480 21 C 4.793300 2.523224 3.432254 5.994419 5.377191 22 C 3.901907 4.474040 6.137317 4.769766 2.429245 23 C 5.049990 5.066194 2.783843 5.155512 6.497265 24 C 4.920036 5.545512 6.994403 5.290151 3.574140 25 C 5.581893 3.464105 3.998205 6.491667 6.157275 26 C 6.148231 6.642044 8.275871 6.582625 4.716054 27 C 5.194222 5.858417 7.019228 5.293074 4.109439 28 C 7.334995 7.787885 9.378126 7.641137 5.960172 29 C 6.552637 7.128948 8.285249 6.557586 5.491147 30 C 7.512742 8.005029 9.386615 7.634157 6.288140 31 C 8.884455 9.334665 10.684532 8.932033 7.696550 32 H 1.090399 2.801878 2.632334 2.152491 2.108865 33 H 2.847038 1.088493 3.444001 4.169689 2.625813 34 H 2.715828 1.085470 2.893234 4.193723 3.015675 35 H 2.153326 4.161708 3.516799 1.086999 2.720662 36 H 2.163783 4.222155 2.678455 1.088682 3.432408 37 H 2.157582 4.687469 3.994210 1.088447 2.727142 38 H 3.217930 2.428216 2.676498 3.756504 3.736840 39 H 3.718750 3.897132 2.125242 3.561656 4.885985 40 H 5.153797 5.039873 3.415774 5.639968 6.466156 41 H 5.587939 5.716722 3.414003 5.323913 6.974933 42 H 4.944824 2.859055 3.758612 6.230490 5.517230 43 H 4.933332 5.330099 7.130680 5.814603 3.485154 44 H 6.436050 4.443752 4.779768 7.212174 7.011277 45 H 6.334672 6.772617 8.533171 6.911551 4.843304 46 H 4.540589 5.304143 6.188361 4.506042 3.702658 47 H 8.272259 8.666141 10.353217 8.624349 6.853511 48 H 7.012702 7.594286 8.542618 6.864618 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619216 6.743745 0.000000 19 C 1.380356 2.780337 7.973492 0.000000 20 C 2.749484 1.388180 8.081504 2.420999 0.000000 21 C 3.411191 4.181964 6.837485 4.138592 4.803803 22 C 6.632002 7.218705 1.368586 7.986005 8.492540 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888508 7.715631 1.466494 9.231796 9.083905 25 C 4.525961 4.134928 7.348155 5.119648 4.765483 26 C 9.090186 9.062554 2.502832 10.451129 10.430093 27 C 8.093191 7.501553 2.474533 9.380408 8.865644 28 C 10.282684 10.052190 3.768504 11.633541 11.429613 29 C 9.409127 8.664375 3.750664 10.677802 10.015463 30 C 10.430347 9.878545 4.258801 11.741210 11.246267 31 C 11.773297 11.093282 5.685438 13.068109 12.448827 32 H 2.762544 3.831380 4.305309 3.980932 4.797671 33 H 4.117856 4.453413 3.632036 5.440120 5.703948 34 H 2.948167 4.200642 4.652254 4.234416 5.202572 35 H 4.557081 3.782184 4.045580 5.572175 4.940099 36 H 3.380211 2.937132 5.318560 4.155159 3.786874 37 H 4.559449 4.569074 4.300685 5.512996 5.517435 38 H 3.949047 2.841755 4.896189 4.994366 4.150329 39 H 3.343374 1.079620 6.517735 3.859914 2.142392 40 H 2.146494 3.859172 8.638274 1.078888 3.402966 41 H 3.828963 2.159402 8.837537 3.391557 1.079594 42 H 3.353969 4.695487 7.066790 4.018128 5.210592 43 H 7.544366 8.250335 2.210336 8.890062 9.512598 44 H 5.393435 4.647773 8.085991 5.858483 5.159870 45 H 9.205891 9.448161 2.733119 10.573889 10.793902 46 H 7.340248 6.554614 2.660499 8.578751 7.902920 47 H 11.206771 11.074421 4.640828 12.568405 12.452203 48 H 9.752121 8.752606 4.615231 10.962335 10.065374 21 22 23 24 25 21 C 0.000000 22 C 6.794852 0.000000 23 C 4.761395 8.801248 0.000000 24 C 7.897750 2.531738 9.738492 0.000000 25 C 2.087250 7.657516 5.201907 8.123946 0.000000 26 C 8.912021 3.017549 11.033364 1.399133 9.211100 27 C 8.144882 3.765028 9.693231 1.398743 8.035665 28 C 9.995913 4.397302 12.130001 2.417581 10.092658 29 C 9.316056 4.943856 10.919525 2.418359 9.028098 30 C 10.183271 5.202022 12.082847 2.792499 10.012903 31 C 11.438772 6.605202 13.347850 4.219155 11.126552 32 H 4.767295 4.221140 4.829877 5.677536 5.908266 33 H 3.238137 3.781268 6.088228 4.663602 3.880106 34 H 2.642262 4.407044 5.187304 5.938896 4.126775 35 H 6.316352 4.846944 5.700849 4.826869 6.494390 36 H 5.972325 5.788621 4.296142 6.344579 6.424865 37 H 6.863767 4.692657 5.909354 5.329425 7.510091 38 H 3.744354 5.590720 5.039705 5.600783 3.221237 39 H 4.667693 7.183082 3.362910 7.319403 4.212408 40 H 4.590468 8.503285 2.156440 9.960130 5.817964 41 H 5.634732 9.354095 2.137071 9.741055 5.273031 42 H 1.077113 6.822930 4.896178 8.239802 3.143660 43 H 7.510837 1.076284 9.768627 2.937796 8.441411 44 H 3.128142 8.504649 5.726856 8.733902 1.077067 45 H 8.999037 2.718872 11.276370 2.156666 9.516240 46 H 7.570041 4.027605 8.793652 2.139527 7.359069 47 H 10.825981 5.055028 13.115504 3.397024 10.980394 48 H 9.691006 5.882260 11.071105 3.398115 9.191002 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798888 6.118555 8.060099 7.492985 8.367612 33 H 5.703028 5.019611 6.813382 6.250764 7.054016 34 H 6.926562 6.458933 8.164617 7.770940 8.541778 35 H 6.179490 4.575995 7.105044 5.757860 6.928360 36 H 7.654756 6.269167 8.695751 7.498856 8.631321 37 H 6.517853 5.458025 7.591134 6.698816 7.673537 38 H 6.893539 5.307915 7.760126 6.386423 7.542548 39 H 8.694930 6.927789 9.576782 7.998605 9.270933 40 H 11.122730 10.214136 12.353510 11.538819 12.548574 41 H 11.112801 9.389709 12.037531 10.459821 11.744345 42 H 9.189156 8.640764 10.351861 9.866977 10.664755 43 H 2.907816 4.307816 4.240810 5.305470 5.281128 44 H 9.823840 8.506282 10.604108 9.391143 10.408787 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141610 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372391 3.318447 0.000000 34 H 9.911854 2.561015 1.772582 0.000000 35 H 8.163808 3.051389 4.246990 4.686942 0.000000 36 H 9.900556 2.502254 4.720187 4.512600 1.770709 37 H 8.970831 2.478025 4.895068 4.821553 1.768282 38 H 8.715584 4.021781 2.545519 3.482430 3.454949 39 H 10.417551 4.279219 4.488034 4.651782 3.449032 40 H 13.901904 4.516217 6.118421 4.701564 6.455071 41 H 12.882425 5.766750 6.551515 6.203974 5.486525 42 H 11.966195 4.685984 3.630047 2.540457 6.708436 43 H 6.613987 5.154434 4.596486 5.166902 5.905075 44 H 11.435247 6.842523 4.767329 5.174756 7.103104 45 H 4.570223 6.834380 5.857711 6.893421 6.666079 46 H 4.584427 5.546680 4.583440 6.002979 3.685500 47 H 2.667837 8.937481 7.673686 8.976857 8.132733 48 H 2.667356 8.015640 6.771205 8.334095 5.953144 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935821 4.793014 0.000000 39 H 3.063016 4.609917 2.380270 0.000000 40 H 4.976345 6.180872 5.966167 4.938723 0.000000 41 H 4.437156 6.202116 4.704955 2.493162 4.286208 42 H 6.206786 6.988929 4.556949 5.337472 4.234663 43 H 6.830253 5.665621 6.565833 8.234528 9.341555 44 H 7.102224 8.264602 3.738050 4.568017 6.585547 45 H 7.990463 6.771034 7.381292 9.192132 11.158463 46 H 5.410901 4.801470 4.454230 5.926763 9.462299 47 H 9.691132 8.522483 8.767267 10.625001 13.251746 48 H 7.718599 7.074478 6.512896 7.983338 11.879015 41 42 43 44 45 41 H 0.000000 42 H 6.127761 0.000000 43 H 10.392975 7.469425 0.000000 44 H 5.467082 4.156406 9.292238 0.000000 45 H 11.550013 9.156964 2.243606 10.206046 0.000000 46 H 8.379830 8.124997 4.776836 7.802346 4.282164 47 H 13.082069 11.137123 4.688176 11.499399 2.448148 48 H 10.403717 10.326828 6.323737 9.446194 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901105 0.0620181 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3308707027 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2910552271 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2918. Iteration 1 A*A^-1 deviation from orthogonality is 4.11D-15 for 3305 2785. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2918. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3632 238. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000617 -0.000003136 -0.000002006 2 9 0.000000437 -0.000003360 -0.000000731 3 9 0.000000044 0.000000041 -0.000000578 4 8 -0.000000296 0.000001588 0.000000559 5 7 -0.000000638 -0.000002033 0.000002773 6 7 0.000000338 0.000000147 -0.000001375 7 7 -0.000000803 0.000000001 0.000004227 8 7 -0.000000894 -0.000002012 0.000004890 9 7 -0.000000434 0.000004696 0.000000397 10 6 -0.000000030 -0.000000365 0.000000158 11 6 0.000000456 -0.000000618 -0.000001873 12 6 -0.000000152 -0.000001887 0.000001323 13 6 0.000000122 -0.000000166 -0.000000102 14 6 0.000000571 0.000001046 -0.000003010 15 6 0.000000455 -0.000001110 -0.000001736 16 6 0.000000302 -0.000001613 -0.000000669 17 6 -0.000000127 0.000001419 0.000000149 18 6 0.000000419 -0.000000570 -0.000001282 19 6 0.000000030 -0.000001691 -0.000000860 20 6 -0.000000111 0.000001519 0.000000023 21 6 -0.000000291 -0.000002809 0.000003729 22 6 0.000000494 -0.000002629 -0.000001726 23 6 0.000000264 -0.000000041 -0.000000202 24 6 0.000000034 0.000000451 -0.000001063 25 6 -0.000001226 -0.000000594 0.000005028 26 6 0.000000273 -0.000000200 -0.000001108 27 6 -0.000000062 0.000002306 -0.000000428 28 6 0.000000075 0.000000870 -0.000000807 29 6 -0.000000105 0.000003437 -0.000000181 30 6 -0.000000109 0.000002631 -0.000000155 31 6 -0.000000227 0.000003996 0.000000045 32 1 0.000000615 -0.000001829 -0.000002327 33 1 -0.000000247 -0.000001632 0.000001614 34 1 0.000000034 -0.000003169 0.000000815 35 1 0.000000402 0.000002208 -0.000002596 36 1 0.000000564 0.000001321 -0.000003212 37 1 0.000000907 0.000000705 -0.000004431 38 1 -0.000000454 0.000001407 0.000001874 39 1 -0.000000266 0.000002611 0.000000455 40 1 0.000000464 -0.000002878 -0.000001009 41 1 -0.000000239 0.000002786 0.000000253 42 1 -0.000000448 -0.000004227 0.000003124 43 1 0.000000574 -0.000003426 -0.000001691 44 1 -0.000001375 0.000000449 0.000006237 45 1 0.000000384 -0.000001666 -0.000001283 46 1 -0.000000103 0.000002868 -0.000000571 47 1 0.000000101 0.000000305 -0.000000734 48 1 -0.000000340 0.000004855 0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006237 RMS 0.000001819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000051 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 121 DE= -1.73D-11 DEPred=-1.42D-11 R= 1.22D+00 Trust test= 1.22D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-3.86604231D-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= 1.41320465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003911 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 -0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 -0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 -0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 -0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 -0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 -0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 -0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 -0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 -0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 -0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 -0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 -0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 0.00000 0.00000 0.00000 0.00000 1.86440 A3 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A4 1.91285 -0.00000 0.00000 -0.00000 -0.00000 1.91285 A5 2.26836 0.00000 0.00000 0.00000 0.00000 2.26836 A6 1.95327 -0.00000 0.00000 0.00000 0.00000 1.95327 A7 1.79047 0.00000 0.00000 0.00000 0.00000 1.79047 A8 1.79172 0.00000 0.00000 0.00000 0.00000 1.79172 A9 1.87203 0.00000 0.00000 0.00000 0.00000 1.87204 A10 1.89699 -0.00000 0.00000 -0.00000 -0.00000 1.89699 A11 1.92939 -0.00000 0.00000 -0.00000 -0.00000 1.92939 A12 1.92145 0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91219 -0.00000 0.00000 0.00000 0.00000 1.91219 A14 1.93088 -0.00000 0.00000 -0.00000 -0.00000 1.93088 A15 1.93906 -0.00000 0.00000 0.00000 0.00000 1.93906 A16 1.94826 0.00000 0.00000 -0.00000 -0.00000 1.94826 A17 1.85396 0.00000 0.00000 0.00000 0.00000 1.85396 A18 1.92373 0.00000 0.00000 0.00000 0.00000 1.92373 A19 1.91261 0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.88394 -0.00000 0.00000 -0.00000 -0.00000 1.88394 A21 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A22 1.90162 0.00000 0.00000 -0.00000 -0.00000 1.90162 A23 1.88101 0.00000 0.00000 0.00000 0.00000 1.88101 A24 1.89125 0.00000 0.00000 -0.00000 -0.00000 1.89125 A25 1.95427 0.00000 0.00000 0.00000 0.00000 1.95427 A26 1.90673 -0.00000 0.00000 0.00000 0.00000 1.90673 A27 2.13819 -0.00000 0.00000 -0.00000 -0.00000 2.13819 A28 2.11118 0.00000 0.00000 0.00000 0.00000 2.11118 A29 2.03382 -0.00000 0.00000 0.00000 0.00000 2.03382 A30 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A31 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 A32 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A33 1.90154 -0.00000 0.00000 -0.00000 -0.00000 1.90154 A34 1.89801 -0.00000 0.00000 -0.00000 -0.00000 1.89801 A35 1.89487 -0.00000 0.00000 -0.00000 -0.00000 1.89487 A36 1.98688 0.00000 0.00000 0.00000 0.00000 1.98688 A37 2.11701 -0.00000 0.00000 -0.00000 -0.00000 2.11701 A38 2.17928 0.00000 0.00000 -0.00000 -0.00000 2.17928 A39 2.07532 -0.00000 0.00000 -0.00000 -0.00000 2.07532 A40 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04814 A41 2.15969 0.00000 0.00000 0.00000 0.00000 2.15969 A42 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A43 2.06007 0.00000 0.00000 0.00000 0.00000 2.06007 A44 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A45 2.00006 -0.00000 0.00000 0.00000 0.00000 2.00006 A46 2.07577 -0.00000 0.00000 -0.00000 -0.00000 2.07577 A47 2.20735 0.00000 0.00000 0.00000 0.00000 2.20735 A48 2.04396 -0.00000 0.00000 -0.00000 -0.00000 2.04396 A49 2.11342 -0.00000 0.00000 -0.00000 -0.00000 2.11342 A50 2.12580 0.00000 0.00000 0.00000 0.00000 2.12580 A51 2.06677 0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12228 -0.00000 0.00000 0.00000 0.00000 2.12228 A53 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A54 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A55 2.14138 0.00000 0.00000 0.00000 0.00000 2.14138 A56 2.21589 -0.00000 0.00000 -0.00000 -0.00000 2.21589 A57 1.92422 0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10740 -0.00000 0.00000 0.00000 0.00000 2.10740 A59 2.25156 -0.00000 0.00000 -0.00000 -0.00000 2.25156 A60 2.06724 0.00000 0.00000 0.00000 0.00000 2.06724 A61 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A62 2.13285 0.00000 0.00000 0.00000 0.00000 2.13285 A63 2.12396 0.00000 0.00000 0.00000 0.00000 2.12396 A64 2.08457 -0.00000 0.00000 -0.00000 -0.00000 2.08456 A65 2.07466 -0.00000 0.00000 0.00000 0.00000 2.07466 A66 2.00363 -0.00000 0.00000 -0.00000 -0.00000 2.00363 A67 2.12317 0.00000 0.00000 0.00000 0.00000 2.12317 A68 2.15637 0.00000 0.00000 -0.00000 -0.00000 2.15637 A69 2.10857 0.00000 0.00000 -0.00000 -0.00000 2.10857 A70 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A71 2.07486 -0.00000 0.00000 0.00000 0.00000 2.07486 A72 2.10908 -0.00000 0.00000 -0.00000 -0.00000 2.10908 A73 2.07370 0.00000 0.00000 -0.00000 -0.00000 2.07370 A74 2.10040 -0.00000 0.00000 0.00000 0.00000 2.10040 A75 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A76 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A77 2.09308 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-1.01124 D11 1.06463 -0.00000 0.00000 -0.00000 -0.00000 1.06462 D12 3.13166 -0.00000 0.00000 -0.00000 -0.00000 3.13166 D13 1.97131 0.00000 0.00000 0.00000 0.00000 1.97132 D14 -2.23601 -0.00000 0.00000 0.00000 0.00000 -2.23600 D15 -0.16897 0.00000 0.00000 0.00000 0.00000 -0.16896 D16 -0.02078 0.00000 0.00000 0.00000 0.00000 -0.02078 D17 3.12736 0.00000 0.00000 -0.00000 -0.00000 3.12736 D18 -3.01615 0.00000 0.00000 -0.00000 -0.00000 -3.01616 D19 0.13199 -0.00000 0.00000 -0.00001 -0.00001 0.13198 D20 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D21 3.13141 0.00000 0.00000 0.00000 0.00000 3.13141 D22 0.00069 0.00000 0.00000 -0.00000 -0.00000 0.00069 D23 -3.13929 -0.00000 0.00000 0.00000 0.00000 -3.13929 D24 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00381 D25 3.13251 0.00000 0.00000 0.00000 0.00000 3.13252 D26 0.01703 -0.00000 0.00000 -0.00000 -0.00000 0.01703 D27 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D30 -0.92594 -0.00000 0.00000 -0.00000 -0.00000 -0.92594 D31 1.22906 0.00000 0.00000 -0.00000 -0.00000 1.22906 D32 -3.00477 0.00000 0.00000 -0.00000 -0.00000 -3.00478 D33 -2.98708 0.00000 0.00000 -0.00000 -0.00000 -2.98708 D34 -0.83208 0.00000 0.00000 -0.00000 -0.00000 -0.83208 D35 1.21727 0.00000 0.00000 -0.00000 -0.00000 1.21726 D36 1.16892 -0.00000 0.00000 -0.00000 -0.00000 1.16892 D37 -2.95926 0.00000 0.00000 -0.00000 -0.00000 -2.95926 D38 -0.90991 0.00000 0.00000 -0.00000 -0.00000 -0.90992 D39 1.28790 -0.00000 0.00000 -0.00000 -0.00000 1.28789 D40 -0.79426 -0.00000 0.00000 -0.00000 -0.00000 -0.79426 D41 -2.89843 -0.00000 0.00000 -0.00000 -0.00000 -2.89843 D42 -2.94960 -0.00000 0.00000 -0.00000 -0.00000 -2.94960 D43 1.25144 0.00000 0.00000 0.00000 0.00000 1.25144 D44 -0.85274 0.00000 0.00000 -0.00000 -0.00000 -0.85274 D45 -0.83355 -0.00000 0.00000 -0.00000 -0.00000 -0.83355 D46 -2.91570 0.00000 0.00000 0.00000 0.00000 -2.91570 D47 1.26331 -0.00000 0.00000 -0.00000 -0.00000 1.26331 D48 -3.04025 0.00000 0.00000 0.00000 0.00000 -3.04025 D49 0.10093 0.00000 0.00000 0.00000 0.00000 0.10093 D50 1.18350 0.00000 0.00000 0.00000 0.00000 1.18350 D51 -1.95851 0.00000 0.00000 0.00000 0.00000 -1.95851 D52 -0.93802 -0.00000 0.00000 0.00000 0.00000 -0.93802 D53 2.20316 -0.00000 0.00000 0.00000 0.00000 2.20316 D54 1.12638 0.00000 0.00000 -0.00001 -0.00001 1.12637 D55 -0.97306 0.00000 0.00000 -0.00001 -0.00001 -0.97307 D56 -3.06703 0.00000 0.00000 -0.00001 -0.00001 -3.06703 D57 -1.04260 -0.00000 0.00000 -0.00001 -0.00001 -1.04261 D58 3.14115 -0.00000 0.00000 -0.00001 -0.00001 3.14114 D59 1.04718 -0.00000 0.00000 -0.00001 -0.00001 1.04718 D60 -3.11348 0.00000 0.00000 -0.00001 -0.00001 -3.11349 D61 1.07027 0.00000 0.00000 -0.00001 -0.00001 1.07026 D62 -1.02370 0.00000 0.00000 -0.00001 -0.00001 -1.02371 D63 1.84451 0.00000 0.00000 0.00001 0.00001 1.84452 D64 -1.29117 0.00000 0.00000 0.00001 0.00001 -1.29117 D65 -2.27502 0.00000 0.00000 0.00001 0.00001 -2.27501 D66 0.87249 0.00000 0.00000 0.00001 0.00001 0.87249 D67 -0.18667 0.00000 0.00000 0.00001 0.00001 -0.18666 D68 2.96083 0.00000 0.00000 0.00001 0.00001 2.96084 D69 0.00557 -0.00000 0.00000 -0.00000 -0.00000 0.00557 D70 3.13867 0.00000 0.00000 0.00000 0.00000 3.13868 D71 -3.13563 -0.00000 0.00000 -0.00000 -0.00000 -3.13563 D72 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D73 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D74 0.00761 -0.00000 0.00000 -0.00000 -0.00000 0.00761 D75 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D76 -3.13437 0.00000 0.00000 0.00000 0.00000 -3.13437 D77 3.13573 0.00000 0.00000 0.00000 0.00000 3.13573 D78 -0.00305 0.00000 0.00000 0.00000 0.00000 -0.00305 D79 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D80 -3.13628 -0.00000 0.00000 -0.00000 -0.00000 -3.13628 D81 0.00087 0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14060 0.00000 0.00000 -0.00000 -0.00000 -3.14060 D83 3.13587 -0.00000 0.00000 -0.00000 -0.00000 3.13587 D84 -0.00559 -0.00000 0.00000 -0.00000 -0.00000 -0.00559 D85 0.00358 -0.00000 0.00000 -0.00000 -0.00000 0.00358 D86 -3.13963 -0.00000 0.00000 0.00001 0.00001 -3.13963 D87 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D88 0.00020 0.00000 0.00000 0.00000 0.00000 0.00021 D89 -3.07213 0.00000 0.00000 0.00006 0.00006 -3.07207 D90 0.06916 0.00000 0.00000 0.00006 0.00006 0.06922 D91 0.07129 0.00000 0.00000 0.00006 0.00006 0.07135 D92 -3.07061 0.00000 0.00000 0.00006 0.00006 -3.07055 D93 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D94 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D95 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D96 3.13805 0.00000 0.00000 0.00000 0.00000 3.13806 D97 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D98 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D99 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13968 -0.00000 0.00000 0.00000 0.00000 -3.13968 D102 0.00713 0.00000 0.00000 0.00001 0.00001 0.00714 D103 0.00222 -0.00000 0.00000 0.00000 0.00000 0.00222 D104 -3.13416 0.00000 0.00000 0.00001 0.00001 -3.13415 D105 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D106 0.00050 0.00000 0.00000 -0.00000 -0.00000 0.00050 D107 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D108 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D109 -0.00166 0.00000 0.00000 -0.00000 -0.00000 -0.00167 D110 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D111 3.13478 0.00000 0.00000 -0.00001 -0.00001 3.13478 D112 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D113 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D114 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D115 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D120 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000261 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.627841D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747129 -1.563771 2.599354 2 9 0 -3.557640 -0.956616 1.729433 3 9 0 -6.923131 -0.957278 -1.513398 4 8 0 -0.782903 0.324084 -1.209764 5 7 0 -2.191443 1.985875 0.816336 6 7 0 1.565466 -1.040962 0.233172 7 7 0 -1.983724 2.729469 -0.291370 8 7 0 -3.807497 3.454276 0.812052 9 7 0 8.668229 0.759167 -1.745506 10 6 0 -1.504157 -0.181156 -0.113050 11 6 0 -0.862872 -1.542497 0.272660 12 6 0 -1.381598 0.814055 1.060320 13 6 0 -2.968661 -0.393866 -0.487143 14 6 0 -0.774671 -2.470217 -0.935760 15 6 0 0.493708 -1.360425 0.886713 16 6 0 -3.929639 -0.773780 0.442633 17 6 0 -3.407235 -0.212314 -1.795936 18 6 0 2.658687 -0.932243 1.061400 19 6 0 -5.260512 -0.969853 0.133253 20 6 0 -4.733912 -0.398508 -2.159669 21 6 0 -3.287261 2.421197 1.450458 22 6 0 2.399402 -1.179314 2.382292 23 6 0 -5.637026 -0.774498 -1.183371 24 6 0 3.956220 -0.572928 0.480105 25 6 0 -2.977914 3.597057 -0.246089 26 6 0 5.120894 -0.526531 1.254027 27 6 0 4.038270 -0.268034 -0.882535 28 6 0 6.333165 -0.183600 0.688080 29 6 0 5.245824 0.075510 -1.460232 30 6 0 6.401973 0.119885 -0.675900 31 6 0 7.652159 0.472729 -1.265721 32 1 0 -1.515928 -1.984386 1.025802 33 1 0 -0.339405 1.116157 1.146253 34 1 0 -1.705983 0.376733 1.999345 35 1 0 -0.102080 -2.047194 -1.677542 36 1 0 -1.756508 -2.606822 -1.385829 37 1 0 -0.393718 -3.443807 -0.632919 38 1 0 -1.027708 1.259996 -1.300215 39 1 0 -2.679609 0.076289 -2.539473 40 1 0 -5.971672 -1.260265 0.890823 41 1 0 -5.066800 -0.256795 -3.176835 42 1 0 -3.654538 1.967371 2.355621 43 1 0 3.074139 -1.158214 3.220548 44 1 0 -3.100047 4.356492 -1.000023 45 1 0 5.085394 -0.764399 2.307538 46 1 0 3.139025 -0.303923 -1.478824 47 1 0 7.227483 -0.151409 1.293079 48 1 0 5.300223 0.310078 -2.513411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433558 0.000000 3 F 8.724417 4.673594 0.000000 4 O 4.518227 4.240075 6.279847 0.000000 5 N 4.941088 3.370236 6.039759 2.974998 0.000000 6 N 2.557699 5.337802 8.666821 3.075752 4.859649 7 N 5.851987 4.488661 6.283566 2.841003 1.350219 8 N 7.008557 4.512204 5.880196 4.799376 2.183541 9 N 9.328327 12.825404 15.687274 9.476297 11.224986 10 C 3.786430 2.865811 5.650541 1.406505 2.456042 11 C 2.829498 3.118850 6.345016 2.384974 3.809212 12 C 3.543186 2.884120 6.361622 2.398289 1.445178 13 C 4.970134 2.361524 4.124132 2.411467 2.822462 14 C 3.954054 4.139947 6.358161 2.807715 4.993380 15 C 1.743190 4.157723 7.805931 2.976999 4.291003 16 C 5.210345 1.351913 3.580603 3.719902 3.282785 17 C 6.197076 3.606222 3.605042 2.741977 3.624107 18 C 2.533413 6.252166 9.921766 4.310578 5.665618 19 C 6.521207 2.334039 2.340068 4.850459 4.315335 20 C 7.351731 4.101246 2.350015 4.127339 4.583235 21 C 5.785865 3.400081 5.780838 4.212656 1.338818 22 C 1.710243 5.996847 10.106203 5.028930 5.791934 23 C 7.462532 3.583495 1.340296 4.976955 4.846703 24 C 3.971303 7.626672 11.067161 5.110731 6.667404 25 C 6.971847 4.997470 6.157335 4.056981 2.084033 26 C 4.692077 8.702180 12.365384 6.453575 7.744290 27 C 4.963275 8.061909 11.001152 4.868407 6.839268 28 C 6.063137 9.975469 13.460106 7.382274 8.797273 29 C 6.277399 9.420203 12.212818 6.039045 8.009069 30 C 6.748278 10.302349 13.394778 7.207576 8.919388 31 C 8.171021 11.690747 14.647366 8.436557 10.174530 32 H 2.788263 2.391652 6.061380 3.296075 4.032762 33 H 3.236367 3.872147 7.397183 2.524853 2.072510 34 H 3.184858 2.297674 6.429431 3.339645 2.055364 35 H 4.387105 4.973704 6.909529 2.511034 5.181747 36 H 4.820563 3.958802 5.425058 3.093398 5.111904 37 H 3.909431 4.666608 7.042109 3.831608 5.900306 38 H 5.131311 4.526886 6.302203 0.971618 2.522096 39 H 6.390608 4.478994 4.486488 2.329597 3.891822 40 H 6.939270 2.573522 2.603335 5.817727 4.983282 41 H 8.299055 5.180615 2.589143 4.749585 5.407649 42 H 5.648278 2.991855 5.848639 4.864016 2.123768 43 H 2.442404 6.800336 11.063274 6.058188 6.587252 44 H 7.925011 5.990696 6.566252 4.655476 3.121626 45 H 4.420938 8.664479 12.603230 6.927706 7.920861 46 H 4.892843 7.454143 10.083404 3.980993 6.238975 47 H 6.759890 10.823939 14.448724 8.405748 9.670131 48 H 7.098052 9.902928 12.329501 6.221263 8.367829 6 7 8 9 10 6 N 0.000000 7 N 5.204618 0.000000 8 N 7.029296 2.251451 0.000000 9 N 7.589787 10.929808 13.017236 0.000000 10 C 3.206513 2.955253 4.401994 10.345364 0.000000 11 C 2.479903 4.452430 5.824904 10.010621 1.553470 12 C 3.579169 2.420420 3.594077 10.434304 1.543458 13 C 4.636367 3.280800 4.147258 11.761385 1.526421 14 C 2.980840 5.377154 6.881315 10.012640 2.539449 15 C 1.295314 4.924711 6.456569 8.845566 2.526196 16 C 5.505583 4.074077 4.245921 12.878050 2.557919 17 C 5.434306 3.597803 4.517266 12.114583 2.540626 18 C 1.375832 6.065485 7.817625 6.845012 4.390073 19 C 6.827080 4.960104 4.705840 14.160829 3.846155 20 C 6.769091 4.564900 4.953111 13.458422 3.829779 21 C 6.084183 2.197317 1.321159 12.486403 3.520831 22 C 2.309396 6.452817 7.903253 7.752072 4.739286 23 C 7.345303 5.140045 5.021097 14.398209 4.310248 24 C 2.448619 6.839878 8.752363 5.378741 5.506454 25 C 6.510240 1.320293 1.352130 12.080336 4.057653 26 C 3.734682 7.966516 9.785618 4.820146 6.773440 27 C 2.820812 6.752696 8.847783 4.820413 5.596262 28 C 4.865487 8.866563 10.774160 3.501953 7.878162 29 C 4.202280 7.789486 9.926830 3.501660 6.887890 30 C 5.056262 8.790774 10.842760 2.586243 7.931855 31 C 6.448703 9.944469 12.022083 1.159586 9.251721 32 H 3.318629 4.916727 5.905593 10.905241 2.132783 33 H 3.019174 2.715386 4.195969 9.467163 2.150700 34 H 3.978895 3.295434 3.911176 11.036052 2.194125 35 H 2.728376 5.317759 7.084798 9.208616 2.809903 36 H 4.013551 5.452107 6.765659 10.960583 2.750909 37 H 3.219034 6.383895 7.831052 10.050956 3.485432 38 H 3.790809 2.022644 4.123562 9.719069 1.926988 39 H 5.191962 3.546489 4.890362 11.396057 2.708411 40 H 7.568952 5.763617 5.188136 15.011829 4.704351 41 H 7.498667 5.171947 5.591879 13.846728 4.699459 42 H 6.387746 3.221642 2.148695 13.043373 3.915947 43 H 3.348770 7.282144 8.627447 7.722168 5.747027 44 H 7.240186 2.096561 2.144317 12.328374 4.891199 45 H 4.095043 8.302642 9.955763 5.620065 7.044260 46 H 2.439312 6.070755 8.223523 5.636788 4.841441 47 H 5.828649 9.780403 11.619085 3.483948 8.844186 48 H 4.828813 7.990419 10.192902 3.483507 7.232056 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053864 0.000000 15 C 1.500173 2.876678 3.848339 2.482304 0.000000 16 C 3.166209 3.065171 1.390071 3.838189 4.484123 17 C 3.538681 3.648950 1.392209 3.573293 4.871562 18 C 3.660040 4.401530 5.861304 4.259337 2.213818 19 C 4.436958 4.368953 2.443202 4.849398 5.816468 20 C 4.712737 4.803816 2.431764 4.633090 6.126479 21 C 4.793302 2.523224 3.432255 5.994420 5.377192 22 C 3.901907 4.474047 6.137320 4.769763 2.429245 23 C 5.049990 5.066193 2.783843 5.155509 6.497265 24 C 4.920035 5.545509 6.994398 5.290152 3.574139 25 C 5.581893 3.464106 3.998207 6.491667 6.157275 26 C 6.148228 6.642070 8.275879 6.582610 4.716052 27 C 5.194220 5.858376 7.019206 5.293093 4.109438 28 C 7.334992 7.787904 9.378130 7.641125 5.960170 29 C 6.552635 7.128910 8.285227 6.557603 5.491145 30 C 7.512739 8.005018 9.386605 7.634158 6.288138 31 C 8.884452 9.334652 10.684521 8.932035 7.696548 32 H 1.090399 2.801876 2.632336 2.152491 2.108864 33 H 2.847037 1.088493 3.444000 4.169689 2.625813 34 H 2.715828 1.085470 2.893234 4.193722 3.015677 35 H 2.153325 4.161706 3.516792 1.086999 2.720665 36 H 2.163783 4.222156 2.678456 1.088682 3.432408 37 H 2.157582 4.687468 3.994212 1.088447 2.727139 38 H 3.217931 2.428215 2.676499 3.756507 3.736839 39 H 3.718749 3.897132 2.125242 3.561654 4.885984 40 H 5.153796 5.039872 3.415774 5.639965 6.466157 41 H 5.587938 5.716722 3.414003 5.323911 6.974931 42 H 4.944826 2.859056 3.758613 6.230490 5.517233 43 H 4.933333 5.330106 7.130683 5.814601 3.485154 44 H 6.436051 4.443753 4.779770 7.212174 7.011276 45 H 6.334668 6.772670 8.533190 6.911523 4.843301 46 H 4.540588 5.304070 6.188323 4.506080 3.702656 47 H 8.272256 8.666175 10.353228 8.624330 6.853509 48 H 7.012700 7.594227 8.542584 6.864645 6.119968 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619217 6.743743 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749483 1.388180 8.081502 2.420999 0.000000 21 C 3.411193 4.181966 6.837486 4.138595 4.803806 22 C 6.632006 7.218706 1.368586 7.986009 8.492541 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888506 7.715625 1.466493 9.231793 9.083899 25 C 4.525962 4.134930 7.348154 5.119650 4.765486 26 C 9.090195 9.062559 2.502832 10.451137 10.430096 27 C 8.093172 7.501529 2.474532 9.380390 8.865623 28 C 10.282690 10.052191 3.768504 11.633545 11.429613 29 C 9.409108 8.664350 3.750663 10.677784 10.015439 30 C 10.430339 9.878532 4.258800 11.741202 11.246254 31 C 11.773288 11.093268 5.685438 13.068100 12.448813 32 H 2.762545 3.831381 4.305308 3.980934 4.797672 33 H 4.117854 4.453413 3.632038 5.440119 5.703948 34 H 2.948166 4.200642 4.652258 4.234415 5.202572 35 H 4.557075 3.782175 4.045585 5.572168 4.940089 36 H 3.380209 2.937134 5.318561 4.155156 3.786874 37 H 4.559452 4.569074 4.300680 5.512999 5.517436 38 H 3.949047 2.841757 4.896187 4.994366 4.150331 39 H 3.343374 1.079620 6.517731 3.859915 2.142392 40 H 2.146494 3.859172 8.638274 1.078888 3.402966 41 H 3.828962 2.159402 8.837534 3.391557 1.079593 42 H 3.353969 4.695488 7.066794 4.018128 5.210593 43 H 7.544370 8.250336 2.210335 8.890067 9.512600 44 H 5.393437 4.647776 8.085988 5.858487 5.159875 45 H 9.205910 9.448176 2.733118 10.573906 10.793914 46 H 7.340216 6.554576 2.660498 8.578722 7.902887 47 H 11.206783 11.074428 4.640827 12.568416 12.452209 48 H 9.752092 8.752570 4.615230 10.962307 10.065341 21 22 23 24 25 21 C 0.000000 22 C 6.794861 0.000000 23 C 4.761398 8.801250 0.000000 24 C 7.897745 2.531739 9.738488 0.000000 25 C 2.087251 7.657522 5.201909 8.123937 0.000000 26 C 8.912056 3.017552 11.033368 1.399133 9.211136 27 C 8.144828 3.765025 9.693211 1.398743 8.035598 28 C 9.995938 4.397304 12.130002 2.417581 10.092682 29 C 9.316002 4.943854 10.919504 2.418359 9.028029 30 C 10.183256 5.202022 12.082837 2.792499 10.012880 31 C 11.438752 6.605202 13.347838 4.219155 11.126524 32 H 4.767296 4.221140 4.829878 5.677535 5.908267 33 H 3.238136 3.781276 6.088227 4.663599 3.880105 34 H 2.642263 4.407053 5.187303 5.938896 4.126776 35 H 6.316349 4.846946 5.700840 4.826873 6.494386 36 H 5.972327 5.788619 4.296140 6.344580 6.424870 37 H 6.863769 4.692649 5.909356 5.329421 7.510092 38 H 3.744352 5.590723 5.039705 5.600775 3.221233 39 H 4.667695 7.183082 3.362910 7.319396 4.212411 40 H 4.590470 8.503288 2.156441 9.960128 5.817966 41 H 5.634735 9.354096 2.137071 9.741049 5.273034 42 H 1.077113 6.822942 4.896178 8.239801 3.143660 43 H 7.510846 1.076284 9.768630 2.937797 8.441418 44 H 3.128142 8.504655 5.726860 8.733892 1.077067 45 H 8.999109 2.718877 11.276383 2.156665 9.516315 46 H 7.569948 4.027601 8.793622 2.139527 7.358955 47 H 10.826029 5.055031 13.115511 3.397024 10.980445 48 H 9.690921 5.882258 11.071076 3.398115 9.190894 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798884 6.118556 8.060095 7.492985 8.367610 33 H 5.703061 5.019562 6.813404 6.250719 7.054005 34 H 6.926588 6.458901 8.164636 7.770909 8.541772 35 H 6.179480 4.576018 7.105035 5.757879 6.928364 36 H 7.654744 6.269185 8.695741 7.498873 8.631324 37 H 6.517822 5.458055 7.591109 6.698842 7.673537 38 H 6.893557 5.307868 7.760137 6.386377 7.542532 39 H 8.694933 6.927762 9.576780 7.998577 9.270919 40 H 11.122737 10.214120 12.353514 11.538802 12.548567 41 H 11.112803 9.389687 12.037529 10.459797 11.744331 42 H 9.189193 8.640717 10.351888 9.866931 10.664744 43 H 2.907822 4.307814 4.240815 5.305468 5.281129 44 H 9.823875 8.506210 10.604132 9.391068 10.408760 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079579 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141610 3.400034 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764338 0.000000 33 H 8.372378 3.318445 0.000000 34 H 9.911846 2.561013 1.772583 0.000000 35 H 8.163812 3.051389 4.246990 4.686942 0.000000 36 H 9.900559 2.502252 4.720189 4.512599 1.770709 37 H 8.970832 2.478027 4.895066 4.821554 1.768282 38 H 8.715564 4.021782 2.545517 3.482429 3.454948 39 H 10.417534 4.279219 4.488034 4.651783 3.449022 40 H 13.901896 4.516218 6.118419 4.701562 6.455064 41 H 12.882409 5.766751 6.551515 6.203973 5.486515 42 H 11.966180 4.685985 3.630048 2.540459 6.708434 43 H 6.613989 5.154434 4.596493 5.166911 5.905077 44 H 11.435215 6.842524 4.767328 5.174757 7.103100 45 H 4.570224 6.834374 5.857774 6.893472 6.666056 46 H 4.584428 5.546683 4.583353 6.002920 3.685545 47 H 2.667837 8.937476 7.673727 8.976891 8.132717 48 H 2.667356 8.015641 6.771138 8.334047 5.953175 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935830 4.793015 0.000000 39 H 3.063020 4.609916 2.380273 0.000000 40 H 4.976340 6.180875 5.966166 4.938723 0.000000 41 H 4.437156 6.202116 4.704957 2.493162 4.286208 42 H 6.206787 6.988932 4.556946 5.337474 4.234663 43 H 6.830251 5.665614 6.565835 8.234528 9.341559 44 H 7.102230 8.264602 3.738047 4.568020 6.585551 45 H 7.990438 6.770981 7.381333 9.192145 11.158479 46 H 5.410936 4.801531 4.454144 5.926722 9.462272 47 H 9.691115 8.522445 8.767292 10.625007 13.251757 48 H 7.718627 7.074523 6.512825 7.983298 11.878989 41 42 43 44 45 41 H 0.000000 42 H 6.127762 0.000000 43 H 10.392976 7.469436 0.000000 44 H 5.467087 4.156406 9.292243 0.000000 45 H 11.550023 9.157035 2.243618 10.206122 0.000000 46 H 8.379798 8.124915 4.776831 7.802226 4.282163 47 H 13.082073 11.137173 4.688183 11.499451 2.448149 48 H 10.403684 10.326754 6.323734 9.446076 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901098 0.0620183 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3313036881 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2914882103 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1842. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3633 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1842. Iteration 1 A^-1*A deviation from orthogonality is 4.20D-15 for 1457 486. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000689 -0.000003384 -0.000002061 2 9 0.000000346 -0.000003267 -0.000000933 3 9 0.000000189 0.000000050 -0.000000472 4 8 -0.000000154 0.000001156 0.000000705 5 7 -0.000000386 -0.000001352 0.000003159 6 7 0.000000272 0.000000119 -0.000001456 7 7 -0.000000853 -0.000000423 0.000003645 8 7 -0.000000993 -0.000002325 0.000005245 9 7 -0.000000350 0.000004868 0.000000344 10 6 0.000000084 -0.000000207 -0.000000120 11 6 0.000000383 -0.000000588 -0.000001823 12 6 -0.000000187 -0.000001689 0.000001373 13 6 -0.000000056 -0.000000233 -0.000000175 14 6 0.000000611 0.000000970 -0.000003176 15 6 0.000000387 -0.000000992 -0.000001654 16 6 0.000000137 -0.000001827 -0.000000419 17 6 -0.000000116 0.000001418 0.000000164 18 6 0.000000205 -0.000000784 -0.000001386 19 6 0.000000537 -0.000001657 -0.000000494 20 6 -0.000000101 0.000001534 0.000000017 21 6 -0.000000873 -0.000002967 0.000003573 22 6 0.000000542 -0.000002361 -0.000001548 23 6 -0.000000121 -0.000000013 -0.000000643 24 6 0.000000349 0.000000507 -0.000000894 25 6 -0.000000905 -0.000000425 0.000005376 26 6 0.000000214 -0.000000255 -0.000000921 27 6 0.000000006 0.000002332 -0.000000776 28 6 0.000000096 0.000000870 -0.000000524 29 6 -0.000000257 0.000003415 -0.000000288 30 6 -0.000000120 0.000002800 -0.000000411 31 6 -0.000000352 0.000003669 0.000000145 32 1 0.000000639 -0.000001767 -0.000002433 33 1 -0.000000243 -0.000001628 0.000001686 34 1 0.000000052 -0.000003138 0.000000747 35 1 0.000000413 0.000002193 -0.000002582 36 1 0.000000619 0.000001362 -0.000003152 37 1 0.000000878 0.000000749 -0.000004405 38 1 -0.000000552 0.000001459 0.000001927 39 1 -0.000000286 0.000002620 0.000000488 40 1 0.000000343 -0.000002895 -0.000001030 41 1 -0.000000231 0.000002789 0.000000220 42 1 -0.000000303 -0.000004127 0.000003016 43 1 0.000000595 -0.000003417 -0.000001685 44 1 -0.000001322 0.000000446 0.000006167 45 1 0.000000402 -0.000001608 -0.000001400 46 1 -0.000000043 0.000002838 -0.000000528 47 1 0.000000156 0.000000334 -0.000000687 48 1 -0.000000338 0.000004833 0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006167 RMS 0.000001819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000056 Search for a local minimum. Step number 122 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 DE= 7.73D-12 DEPred=-1.63D-11 R=-4.75D-01 Trust test=-4.75D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-4.19664460D-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= 1.41320464D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003494 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 -0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 -0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 -0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 0.00000 0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 -0.00000 0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 0.00000 0.00000 0.00000 0.00000 2.64378 R48 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 -0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 0.00000 0.00000 0.00000 0.00000 1.56033 A2 1.86440 -0.00000 0.00000 -0.00000 -0.00000 1.86440 A3 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A4 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A5 2.26836 -0.00000 0.00000 -0.00000 -0.00000 2.26836 A6 1.95327 -0.00000 0.00000 -0.00000 -0.00000 1.95327 A7 1.79047 -0.00000 0.00000 -0.00000 -0.00000 1.79047 A8 1.79172 -0.00000 0.00000 -0.00000 -0.00000 1.79172 A9 1.87204 -0.00000 0.00000 -0.00000 -0.00000 1.87203 A10 1.89699 0.00000 0.00000 0.00000 0.00000 1.89699 A11 1.92939 0.00000 0.00000 0.00000 0.00000 1.92939 A12 1.92145 -0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91219 0.00000 0.00000 -0.00000 -0.00000 1.91219 A14 1.93088 0.00000 0.00000 0.00000 0.00000 1.93088 A15 1.93906 0.00000 0.00000 -0.00000 -0.00000 1.93906 A16 1.94826 -0.00000 0.00000 0.00000 0.00000 1.94826 A17 1.85396 -0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92373 -0.00000 0.00000 -0.00000 -0.00000 1.92373 A19 1.91261 0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.88394 0.00000 0.00000 0.00000 0.00000 1.88394 A21 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A22 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A23 1.88101 -0.00000 0.00000 -0.00000 -0.00000 1.88101 A24 1.89125 -0.00000 0.00000 0.00000 0.00000 1.89125 A25 1.95427 -0.00000 0.00000 -0.00000 -0.00000 1.95427 A26 1.90673 0.00000 0.00000 -0.00000 -0.00000 1.90673 A27 2.13819 0.00000 0.00000 0.00000 0.00000 2.13819 A28 2.11118 -0.00000 0.00000 -0.00000 -0.00000 2.11118 A29 2.03382 0.00000 0.00000 -0.00000 -0.00000 2.03382 A30 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A31 1.93000 -0.00000 0.00000 -0.00000 -0.00000 1.93000 A32 1.92164 -0.00000 0.00000 -0.00000 -0.00000 1.92164 A33 1.90154 0.00000 0.00000 0.00000 0.00000 1.90154 A34 1.89801 0.00000 0.00000 0.00000 0.00000 1.89801 A35 1.89487 0.00000 0.00000 0.00000 0.00000 1.89487 A36 1.98688 -0.00000 0.00000 -0.00000 -0.00000 1.98688 A37 2.11701 0.00000 0.00000 0.00000 0.00000 2.11701 A38 2.17928 -0.00000 0.00000 -0.00000 -0.00000 2.17928 A39 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A40 2.04814 -0.00000 0.00000 0.00000 0.00000 2.04815 A41 2.15969 -0.00000 0.00000 -0.00000 -0.00000 2.15969 A42 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A43 2.06007 -0.00000 0.00000 -0.00000 -0.00000 2.06007 A44 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A45 2.00006 0.00000 0.00000 -0.00000 -0.00000 2.00006 A46 2.07577 0.00000 0.00000 0.00000 0.00000 2.07577 A47 2.20735 -0.00000 0.00000 -0.00000 -0.00000 2.20735 A48 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 A49 2.11342 0.00000 0.00000 0.00000 0.00000 2.11342 A50 2.12580 -0.00000 0.00000 -0.00000 -0.00000 2.12580 A51 2.06677 -0.00000 0.00000 -0.00000 -0.00000 2.06677 A52 2.12228 0.00000 0.00000 -0.00000 -0.00000 2.12228 A53 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A54 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A55 2.14138 -0.00000 0.00000 -0.00000 -0.00000 2.14138 A56 2.21589 0.00000 0.00000 0.00000 0.00000 2.21589 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10740 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09308 A78 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A79 2.10072 0.00000 0.00000 0.00000 0.00000 2.10072 A80 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A81 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A82 2.09419 -0.00000 0.00000 -0.00000 -0.00000 2.09419 A83 2.09518 -0.00000 0.00000 -0.00000 -0.00000 2.09518 A84 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A85 3.14203 -0.00000 0.00000 -0.00000 -0.00000 3.14202 D1 0.00568 0.00000 0.00000 0.00000 0.00000 0.00568 D2 -3.13061 0.00000 0.00000 0.00000 0.00000 -3.13061 D3 -0.00497 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13808 -0.00000 0.00000 0.00001 0.00001 3.13808 D5 -2.89022 0.00000 0.00000 -0.00000 -0.00000 -2.89022 D6 -0.81325 -0.00000 0.00000 -0.00000 -0.00000 -0.81325 D7 1.30911 0.00000 0.00000 -0.00000 -0.00000 1.30911 D8 3.02681 0.00000 0.00000 -0.00000 -0.00000 3.02681 D9 0.01442 0.00000 0.00000 0.00001 0.00001 0.01442 D10 -1.01124 -0.00000 0.00000 0.00000 0.00000 -1.01124 D11 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0.00000 0.00000 0.00000 0.00000 -0.00116 D121 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.385835D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563775 2.599343 2 9 0 -3.557639 -0.956626 1.729429 3 9 0 -6.923134 -0.957272 -1.513397 4 8 0 -0.782906 0.324094 -1.209763 5 7 0 -2.191446 1.985873 0.816351 6 7 0 1.565467 -1.040962 0.233163 7 7 0 -1.983733 2.729472 -0.291353 8 7 0 -3.807505 3.454268 0.812079 9 7 0 8.668241 0.759148 -1.745501 10 6 0 -1.504159 -0.181152 -0.113052 11 6 0 -0.862871 -1.542495 0.272649 12 6 0 -1.381599 0.814053 1.060324 13 6 0 -2.968663 -0.393861 -0.487144 14 6 0 -0.774668 -2.470206 -0.935778 15 6 0 0.493708 -1.360425 0.886703 16 6 0 -3.929640 -0.773784 0.442630 17 6 0 -3.407239 -0.212301 -1.795935 18 6 0 2.658687 -0.932242 1.061393 19 6 0 -5.260512 -0.969856 0.133251 20 6 0 -4.733916 -0.398494 -2.159669 21 6 0 -3.287265 2.421186 1.450477 22 6 0 2.399401 -1.179313 2.382285 23 6 0 -5.637028 -0.774492 -1.183371 24 6 0 3.956222 -0.572928 0.480101 25 6 0 -2.977925 3.597058 -0.246063 26 6 0 5.120883 -0.526469 1.254040 27 6 0 4.038289 -0.268100 -0.882553 28 6 0 6.333156 -0.183544 0.688095 29 6 0 5.245845 0.075438 -1.460248 30 6 0 6.401981 0.119874 -0.675900 31 6 0 7.652169 0.472712 -1.265718 32 1 0 -1.515927 -1.984390 1.025786 33 1 0 -0.339406 1.116155 1.146258 34 1 0 -1.705981 0.376723 1.999347 35 1 0 -0.102074 -2.047180 -1.677554 36 1 0 -1.756504 -2.606804 -1.385851 37 1 0 -0.393720 -3.443800 -0.632942 38 1 0 -1.027713 1.260006 -1.300211 39 1 0 -2.679614 0.076308 -2.539471 40 1 0 -5.971671 -1.260274 0.890819 41 1 0 -5.066805 -0.256775 -3.176833 42 1 0 -3.654537 1.967353 2.355639 43 1 0 3.074137 -1.158218 3.220541 44 1 0 -3.100062 4.356497 -0.999992 45 1 0 5.085370 -0.764280 2.307563 46 1 0 3.139054 -0.304035 -1.478854 47 1 0 7.227464 -0.151303 1.293107 48 1 0 5.300257 0.309954 -2.513438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433553 0.000000 3 F 8.724414 4.673594 0.000000 4 O 4.518224 4.240076 6.279848 0.000000 5 N 4.941081 3.370237 6.039760 2.975001 0.000000 6 N 2.557699 5.337803 8.666823 3.075755 4.859653 7 N 5.851983 4.488659 6.283562 2.841005 1.350219 8 N 7.008548 4.512200 5.880192 4.799379 2.183541 9 N 9.328327 12.825410 15.687286 9.476310 11.225004 10 C 3.786427 2.865812 5.650542 1.406504 2.456043 11 C 2.829498 3.118850 6.345016 2.384973 3.809213 12 C 3.543180 2.884121 6.361622 2.398289 1.445177 13 C 4.970131 2.361524 4.124132 2.411467 2.822464 14 C 3.954057 4.139949 6.358164 2.807712 4.993381 15 C 1.743189 4.157722 7.805931 2.976999 4.291004 16 C 5.210341 1.351913 3.580603 3.719903 3.282787 17 C 6.197073 3.606222 3.605042 2.741978 3.624108 18 C 2.533413 6.252165 9.921767 4.310579 5.665618 19 C 6.521203 2.334039 2.340068 4.850459 4.315336 20 C 7.351729 4.101246 2.350015 4.127340 4.583236 21 C 5.785856 3.400078 5.780836 4.212658 1.338818 22 C 1.710243 5.996843 10.106201 5.028928 5.791927 23 C 7.462530 3.583495 1.340296 4.976956 4.846704 24 C 3.971304 7.626674 11.067165 5.110736 6.667409 25 C 6.971840 4.997468 6.157332 4.056985 2.084032 26 C 4.692076 8.702170 12.365380 6.453565 7.744261 27 C 4.963277 8.061925 11.001168 4.868436 6.839317 28 C 6.063136 9.975463 13.460106 7.382269 8.797253 29 C 6.277401 9.420219 12.212836 6.039073 8.009117 30 C 6.748278 10.302354 13.394787 7.207587 8.919403 31 C 8.171020 11.690753 14.647377 8.436570 10.174548 32 H 2.788264 2.391652 6.061379 3.296074 4.032763 33 H 3.236362 3.872148 7.397184 2.524854 2.072510 34 H 3.184850 2.297675 6.429432 3.339645 2.055364 35 H 4.387104 4.973708 6.909537 2.511035 5.181752 36 H 4.820567 3.958806 5.425061 3.093391 5.111903 37 H 3.909437 4.666606 7.042107 3.831607 5.900306 38 H 5.131308 4.526886 6.302202 0.971618 2.522100 39 H 6.390606 4.478994 4.486488 2.329597 3.891823 40 H 6.939267 2.573523 2.603334 5.817728 4.983284 41 H 8.299053 5.180616 2.589144 4.749586 5.407650 42 H 5.648267 2.991853 5.848641 4.864017 2.123768 43 H 2.442403 6.800331 11.063271 6.058186 6.587245 44 H 7.925005 5.990693 6.566247 4.655480 3.121625 45 H 4.420936 8.664458 12.603220 6.927684 7.920802 46 H 4.892847 7.454170 10.083428 3.981045 6.239060 47 H 6.759888 10.823926 14.448719 8.405736 9.670092 48 H 7.098054 9.902952 12.329526 6.221305 8.367903 6 7 8 9 10 6 N 0.000000 7 N 5.204624 0.000000 8 N 7.029301 2.251452 0.000000 9 N 7.589789 10.929834 13.017263 0.000000 10 C 3.206515 2.955252 4.401994 10.345374 0.000000 11 C 2.479903 4.452430 5.824903 10.010623 1.553470 12 C 3.579172 2.420419 3.594076 10.434316 1.543458 13 C 4.636369 3.280798 4.147256 11.761396 1.526422 14 C 2.980838 5.377153 6.881315 10.012637 2.539450 15 C 1.295314 4.924713 6.456568 8.845568 2.526197 16 C 5.505584 4.074075 4.245919 12.878059 2.557920 17 C 5.434310 3.597800 4.517264 12.114597 2.540626 18 C 1.375833 6.065488 7.817625 6.845012 4.390073 19 C 6.827081 4.960101 4.705837 14.160838 3.846156 20 C 6.769094 4.564897 4.953109 13.458435 3.829780 21 C 6.084187 2.197318 1.321158 12.486423 3.520831 22 C 2.309396 6.452814 7.903246 7.752071 4.739283 23 C 7.345306 5.140042 5.021094 14.398221 4.310249 24 C 2.448621 6.839888 8.752370 5.378741 5.506458 25 C 6.510246 1.320293 1.352131 12.080365 4.057653 26 C 3.734685 7.966490 9.785587 4.820146 6.773430 27 C 2.820812 6.752755 8.847840 4.820412 5.596286 28 C 4.865489 8.866546 10.774139 3.501954 7.878156 29 C 4.202282 7.789545 9.926888 3.501660 6.887912 30 C 5.056264 8.790796 10.842780 2.586243 7.931864 31 C 6.448705 9.944495 12.022107 1.159586 9.251731 32 H 3.318629 4.916727 5.905591 10.905242 2.132782 33 H 3.019178 2.715388 4.195969 9.467176 2.150701 34 H 3.978896 3.295434 3.911175 11.036060 2.194125 35 H 2.728371 5.317763 7.084802 9.208611 2.809906 36 H 4.013548 5.452101 6.765656 10.960579 2.750907 37 H 3.219034 6.383895 7.831051 10.050955 3.485432 38 H 3.790814 2.022647 4.123566 9.719088 1.926988 39 H 5.191966 3.546486 4.890361 11.396073 2.708411 40 H 7.568954 5.763615 5.188132 15.011838 4.704352 41 H 7.498670 5.171943 5.591877 13.846743 4.699460 42 H 6.387747 3.221642 2.148695 13.043388 3.915947 43 H 3.348770 7.282141 8.627439 7.722167 5.747025 44 H 7.240193 2.096561 2.144317 12.328408 4.891199 45 H 4.095046 8.302584 9.955695 5.620064 7.044239 46 H 2.439311 6.070855 8.223618 5.636787 4.841481 47 H 5.828652 9.780365 11.619040 3.483949 8.844174 48 H 4.828814 7.990510 10.192993 3.483507 7.232089 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053866 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166209 3.065172 1.390071 3.838190 4.484123 17 C 3.538681 3.648950 1.392209 3.573295 4.871563 18 C 3.660041 4.401529 5.861305 4.259337 2.213818 19 C 4.436958 4.368954 2.443201 4.849399 5.816467 20 C 4.712738 4.803816 2.431764 4.633093 6.126480 21 C 4.793301 2.523224 3.432254 5.994420 5.377191 22 C 3.901908 4.474041 6.137318 4.769765 2.429245 23 C 5.049990 5.066194 2.783843 5.155511 6.497265 24 C 4.920036 5.545513 6.994402 5.290151 3.574140 25 C 5.581893 3.464105 3.998205 6.491667 6.157275 26 C 6.148231 6.642047 8.275872 6.582623 4.716053 27 C 5.194222 5.858413 7.019226 5.293076 4.109439 28 C 7.334995 7.787888 9.378127 7.641136 5.960172 29 C 6.552637 7.128945 8.285247 6.557587 5.491146 30 C 7.512742 8.005028 9.386614 7.634156 6.288140 31 C 8.884455 9.334664 10.684531 8.932033 7.696549 32 H 1.090399 2.801878 2.632334 2.152491 2.108865 33 H 2.847038 1.088493 3.444001 4.169689 2.625813 34 H 2.715828 1.085470 2.893234 4.193722 3.015675 35 H 2.153326 4.161708 3.516799 1.086999 2.720663 36 H 2.163783 4.222155 2.678455 1.088682 3.432408 37 H 2.157582 4.687469 3.994210 1.088447 2.727141 38 H 3.217930 2.428217 2.676498 3.756504 3.736840 39 H 3.718750 3.897132 2.125242 3.561655 4.885985 40 H 5.153797 5.039873 3.415774 5.639968 6.466156 41 H 5.587939 5.716722 3.414003 5.323913 6.974932 42 H 4.944824 2.859054 3.758613 6.230490 5.517230 43 H 4.933332 5.330100 7.130680 5.814602 3.485154 44 H 6.436050 4.443752 4.779768 7.212174 7.011277 45 H 6.334672 6.772624 8.533174 6.911547 4.843304 46 H 4.540589 5.304135 6.188357 4.506045 3.702658 47 H 8.272259 8.666145 10.353219 8.624347 6.853511 48 H 7.012702 7.594280 8.542614 6.864620 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619216 6.743745 0.000000 19 C 1.380356 2.780337 7.973492 0.000000 20 C 2.749484 1.388180 8.081504 2.420999 0.000000 21 C 3.411191 4.181965 6.837485 4.138593 4.803805 22 C 6.632003 7.218705 1.368586 7.986006 8.492540 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888508 7.715630 1.466494 9.231796 9.083904 25 C 4.525960 4.134928 7.348156 5.119647 4.765483 26 C 9.090187 9.062555 2.502833 10.451130 10.430093 27 C 8.093189 7.501550 2.474533 9.380406 8.865642 28 C 10.282685 10.052190 3.768504 11.633542 11.429613 29 C 9.409126 8.664372 3.750664 10.677801 10.015460 30 C 10.430346 9.878543 4.258801 11.741209 11.246266 31 C 11.773296 11.093281 5.685438 13.068109 12.448826 32 H 2.762544 3.831380 4.305309 3.980932 4.797671 33 H 4.117856 4.453413 3.632037 5.440120 5.703949 34 H 2.948167 4.200642 4.652255 4.234416 5.202573 35 H 4.557081 3.782183 4.045580 5.572175 4.940098 36 H 3.380211 2.937131 5.318560 4.155159 3.786873 37 H 4.559449 4.569074 4.300684 5.512996 5.517435 38 H 3.949047 2.841755 4.896189 4.994365 4.150329 39 H 3.343374 1.079620 6.517734 3.859914 2.142392 40 H 2.146494 3.859172 8.638274 1.078888 3.402966 41 H 3.828963 2.159402 8.837536 3.391557 1.079594 42 H 3.353970 4.695489 7.066791 4.018129 5.210594 43 H 7.544366 8.250335 2.210335 8.890063 9.512598 44 H 5.393435 4.647773 8.085991 5.858483 5.159871 45 H 9.205893 9.448163 2.733119 10.573891 10.793903 46 H 7.340245 6.554609 2.660499 8.578748 7.902916 47 H 11.206773 11.074421 4.640828 12.568407 12.452204 48 H 9.752119 8.752602 4.615231 10.962332 10.065370 21 22 23 24 25 21 C 0.000000 22 C 6.794853 0.000000 23 C 4.761397 8.801248 0.000000 24 C 7.897750 2.531738 9.738492 0.000000 25 C 2.087250 7.657517 5.201907 8.123946 0.000000 26 C 8.912026 3.017550 11.033364 1.399133 9.211106 27 C 8.144877 3.765027 9.693228 1.398743 8.035659 28 C 9.995917 4.397302 12.130001 2.417581 10.092663 29 C 9.316051 4.943855 10.919523 2.418359 9.028092 30 C 10.183271 5.202022 12.082846 2.792499 10.012902 31 C 11.438771 6.605202 13.347849 4.219155 11.126551 32 H 4.767295 4.221140 4.829877 5.677536 5.908266 33 H 3.238136 3.781269 6.088228 4.663603 3.880106 34 H 2.642261 4.407045 5.187304 5.938897 4.126774 35 H 6.316353 4.846944 5.700848 4.826868 6.494391 36 H 5.972325 5.788621 4.296142 6.344578 6.424866 37 H 6.863767 4.692656 5.909354 5.329424 7.510092 38 H 3.744355 5.590721 5.039704 5.600783 3.221237 39 H 4.667694 7.183082 3.362910 7.319402 4.212409 40 H 4.590468 8.503286 2.156440 9.960131 5.817963 41 H 5.634734 9.354095 2.137071 9.741055 5.273032 42 H 1.077113 6.822931 4.896180 8.239802 3.143660 43 H 7.510838 1.076284 9.768628 2.937796 8.441413 44 H 3.128142 8.504650 5.726856 8.733903 1.077067 45 H 8.999045 2.718873 11.276371 2.156666 9.516250 46 H 7.570032 4.027604 8.793649 2.139527 7.359058 47 H 10.825987 5.055028 13.115505 3.397024 10.980402 48 H 9.690998 5.882260 11.071102 3.398115 9.190992 26 27 28 29 30 26 C 0.000000 27 C 2.409107 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446643 1.426657 32 H 6.798887 6.118555 8.060098 7.492985 8.367612 33 H 5.703033 5.019606 6.813385 6.250760 7.054016 34 H 6.926565 6.458930 8.164619 7.770937 8.541778 35 H 6.179488 4.575997 7.105042 5.757861 6.928359 36 H 7.654755 6.269168 8.695749 7.498857 8.631320 37 H 6.517849 5.458028 7.591131 6.698818 7.673537 38 H 6.893542 5.307911 7.760129 6.386419 7.542548 39 H 8.694931 6.927786 9.576781 7.998602 9.270932 40 H 11.122731 10.214135 12.353511 11.538818 12.548573 41 H 11.112801 9.389706 12.037531 10.459818 11.744343 42 H 9.189160 8.640759 10.351864 9.866972 10.664754 43 H 2.907817 4.307816 4.240811 5.305470 5.281128 44 H 9.823846 8.506276 10.604113 9.391137 10.408786 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141610 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372391 3.318447 0.000000 34 H 9.911854 2.561015 1.772582 0.000000 35 H 8.163807 3.051389 4.246990 4.686942 0.000000 36 H 9.900555 2.502254 4.720187 4.512600 1.770709 37 H 8.970830 2.478025 4.895068 4.821553 1.768282 38 H 8.715583 4.021781 2.545520 3.482430 3.454949 39 H 10.417549 4.279218 4.488034 4.651782 3.449031 40 H 13.901904 4.516217 6.118421 4.701564 6.455071 41 H 12.882423 5.766750 6.551515 6.203974 5.486524 42 H 11.966194 4.685984 3.630046 2.540457 6.708437 43 H 6.613987 5.154434 4.596487 5.166903 5.905075 44 H 11.435247 6.842523 4.767329 5.174756 7.103105 45 H 4.570223 6.834379 5.857718 6.893427 6.666075 46 H 4.584427 5.546680 4.583431 6.002973 3.685504 47 H 2.667837 8.937480 7.673692 8.976861 8.132730 48 H 2.667356 8.015640 6.771199 8.334090 5.953146 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935821 4.793014 0.000000 39 H 3.063016 4.609916 2.380269 0.000000 40 H 4.976345 6.180872 5.966166 4.938722 0.000000 41 H 4.437155 6.202115 4.704954 2.493162 4.286208 42 H 6.206787 6.988929 4.556949 5.337474 4.234665 43 H 6.830253 5.665620 6.565834 8.234528 9.341556 44 H 7.102225 8.264602 3.738050 4.568018 6.585546 45 H 7.990460 6.771028 7.381298 9.192133 11.158465 46 H 5.410904 4.801477 4.454221 5.926759 9.462296 47 H 9.691130 8.522479 8.767271 10.625002 13.251748 48 H 7.718601 7.074482 6.512889 7.983333 11.879013 41 42 43 44 45 41 H 0.000000 42 H 6.127764 0.000000 43 H 10.392975 7.469425 0.000000 44 H 5.467082 4.156406 9.292239 0.000000 45 H 11.550014 9.156971 2.243608 10.206056 0.000000 46 H 8.379826 8.124988 4.776836 7.802335 4.282164 47 H 13.082070 11.137129 4.688177 11.499407 2.448148 48 H 10.403713 10.326821 6.323737 9.446184 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901104 0.0620181 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3308688258 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2910533511 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 2228 2075. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3406 455. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000601 -0.000003140 -0.000001991 2 9 0.000000444 -0.000003366 -0.000000722 3 9 0.000000042 0.000000042 -0.000000581 4 8 -0.000000293 0.000001589 0.000000569 5 7 -0.000000599 -0.000002070 0.000002773 6 7 0.000000321 0.000000127 -0.000001335 7 7 -0.000000820 0.000000036 0.000004247 8 7 -0.000000887 -0.000001985 0.000004861 9 7 -0.000000433 0.000004693 0.000000399 10 6 -0.000000049 -0.000000361 0.000000164 11 6 0.000000471 -0.000000619 -0.000001867 12 6 -0.000000147 -0.000001908 0.000001307 13 6 0.000000136 -0.000000166 -0.000000092 14 6 0.000000572 0.000001058 -0.000003007 15 6 0.000000469 -0.000001102 -0.000001772 16 6 0.000000299 -0.000001601 -0.000000684 17 6 -0.000000131 0.000001419 0.000000144 18 6 0.000000449 -0.000000546 -0.000001307 19 6 0.000000008 -0.000001691 -0.000000883 20 6 -0.000000126 0.000001516 0.000000027 21 6 -0.000000307 -0.000002796 0.000003712 22 6 0.000000502 -0.000002629 -0.000001753 23 6 0.000000283 -0.000000045 -0.000000175 24 6 0.000000008 0.000000444 -0.000001065 25 6 -0.000001239 -0.000000605 0.000005021 26 6 0.000000252 -0.000000198 -0.000001124 27 6 -0.000000066 0.000002298 -0.000000401 28 6 0.000000086 0.000000878 -0.000000829 29 6 -0.000000098 0.000003436 -0.000000171 30 6 -0.000000115 0.000002624 -0.000000143 31 6 -0.000000222 0.000004005 0.000000038 32 1 0.000000615 -0.000001833 -0.000002327 33 1 -0.000000243 -0.000001633 0.000001613 34 1 0.000000036 -0.000003166 0.000000813 35 1 0.000000398 0.000002204 -0.000002590 36 1 0.000000563 0.000001320 -0.000003213 37 1 0.000000907 0.000000702 -0.000004433 38 1 -0.000000454 0.000001409 0.000001877 39 1 -0.000000263 0.000002612 0.000000452 40 1 0.000000469 -0.000002877 -0.000001010 41 1 -0.000000240 0.000002786 0.000000252 42 1 -0.000000453 -0.000004234 0.000003143 43 1 0.000000580 -0.000003426 -0.000001680 44 1 -0.000001376 0.000000440 0.000006250 45 1 0.000000384 -0.000001670 -0.000001271 46 1 -0.000000099 0.000002869 -0.000000572 47 1 0.000000101 0.000000305 -0.000000733 48 1 -0.000000340 0.000004856 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006250 RMS 0.000001820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000055 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 DE= -6.68D-11 DEPred=-1.39D-11 R= 4.82D+00 Trust test= 4.82D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-4.18278882D-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= 1.41320465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003899 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 -0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 -0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 -0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 -0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 -0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 -0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 -0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 -0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 -0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 -0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 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 0.000260 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.642473D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747129 -1.563770 2.599356 2 9 0 -3.557641 -0.956615 1.729434 3 9 0 -6.923130 -0.957279 -1.513400 4 8 0 -0.782902 0.324083 -1.209763 5 7 0 -2.191443 1.985876 0.816335 6 7 0 1.565466 -1.040962 0.233173 7 7 0 -1.983723 2.729469 -0.291371 8 7 0 -3.807498 3.454276 0.812048 9 7 0 8.668227 0.759168 -1.745508 10 6 0 -1.504157 -0.181156 -0.113049 11 6 0 -0.862871 -1.542497 0.272662 12 6 0 -1.381599 0.814056 1.060320 13 6 0 -2.968661 -0.393866 -0.487143 14 6 0 -0.774671 -2.470218 -0.935757 15 6 0 0.493708 -1.360424 0.886715 16 6 0 -3.929640 -0.773780 0.442633 17 6 0 -3.407234 -0.212315 -1.795936 18 6 0 2.658687 -0.932243 1.061401 19 6 0 -5.260512 -0.969853 0.133252 20 6 0 -4.733910 -0.398509 -2.159670 21 6 0 -3.287262 2.421197 1.450455 22 6 0 2.399403 -1.179313 2.382294 23 6 0 -5.637025 -0.774499 -1.183372 24 6 0 3.956220 -0.572928 0.480105 25 6 0 -2.977914 3.597057 -0.246092 26 6 0 5.120895 -0.526539 1.254025 27 6 0 4.038268 -0.268026 -0.882533 28 6 0 6.333166 -0.183608 0.688078 29 6 0 5.245821 0.075518 -1.460231 30 6 0 6.401973 0.119885 -0.675901 31 6 0 7.652158 0.472730 -1.265723 32 1 0 -1.515928 -1.984385 1.025804 33 1 0 -0.339406 1.116157 1.146254 34 1 0 -1.705984 0.376734 1.999346 35 1 0 -0.102081 -2.047195 -1.677539 36 1 0 -1.756508 -2.606823 -1.385826 37 1 0 -0.393718 -3.443808 -0.632915 38 1 0 -1.027707 1.259995 -1.300215 39 1 0 -2.679607 0.076288 -2.539473 40 1 0 -5.971672 -1.260265 0.890822 41 1 0 -5.066798 -0.256797 -3.176836 42 1 0 -3.654541 1.967371 2.355618 43 1 0 3.074140 -1.158212 3.220549 44 1 0 -3.100046 4.356491 -1.000026 45 1 0 5.085397 -0.764414 2.307534 46 1 0 3.139021 -0.303909 -1.478820 47 1 0 7.227486 -0.151422 1.293074 48 1 0 5.300219 0.310092 -2.513409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433560 0.000000 3 F 8.724418 4.673594 0.000000 4 O 4.518226 4.240075 6.279847 0.000000 5 N 4.941088 3.370237 6.039759 2.974998 0.000000 6 N 2.557699 5.337803 8.666821 3.075751 4.859649 7 N 5.851987 4.488662 6.283567 2.841003 1.350219 8 N 7.008558 4.512204 5.880195 4.799375 2.183541 9 N 9.328326 12.825404 15.687271 9.476295 11.224985 10 C 3.786430 2.865811 5.650541 1.406505 2.456042 11 C 2.829498 3.118850 6.345016 2.384974 3.809212 12 C 3.543186 2.884120 6.361622 2.398288 1.445178 13 C 4.970135 2.361524 4.124132 2.411467 2.822462 14 C 3.954054 4.139947 6.358161 2.807715 4.993380 15 C 1.743190 4.157724 7.805931 2.976998 4.291004 16 C 5.210346 1.351913 3.580603 3.719902 3.282785 17 C 6.197076 3.606222 3.605042 2.741977 3.624107 18 C 2.533413 6.252167 9.921766 4.310578 5.665619 19 C 6.521208 2.334039 2.340068 4.850459 4.315335 20 C 7.351732 4.101246 2.350015 4.127339 4.583235 21 C 5.785866 3.400081 5.780837 4.212655 1.338818 22 C 1.710243 5.996849 10.106203 5.028930 5.791935 23 C 7.462533 3.583495 1.340296 4.976955 4.846703 24 C 3.971303 7.626673 11.067160 5.110730 6.667405 25 C 6.971847 4.997471 6.157335 4.056981 2.084033 26 C 4.692077 8.702182 12.365384 6.453575 7.744294 27 C 4.963274 8.061908 11.001150 4.868404 6.839263 28 C 6.063138 9.975471 13.460106 7.382275 8.797276 29 C 6.277399 9.420202 12.212816 6.039042 8.009065 30 C 6.748278 10.302349 13.394777 7.207575 8.919388 31 C 8.171020 11.690747 14.647364 8.436555 10.174529 32 H 2.788263 2.391652 6.061381 3.296075 4.032762 33 H 3.236367 3.872147 7.397183 2.524853 2.072510 34 H 3.184860 2.297674 6.429431 3.339645 2.055364 35 H 4.387105 4.973704 6.909528 2.511035 5.181747 36 H 4.820563 3.958801 5.425058 3.093399 5.111904 37 H 3.909431 4.666608 7.042109 3.831608 5.900306 38 H 5.131310 4.526886 6.302203 0.971618 2.522096 39 H 6.390608 4.478994 4.486488 2.329597 3.891822 40 H 6.939272 2.573522 2.603335 5.817727 4.983283 41 H 8.299055 5.180615 2.589143 4.749585 5.407649 42 H 5.648280 2.991854 5.848637 4.864015 2.123768 43 H 2.442404 6.800337 11.063275 6.058187 6.587252 44 H 7.925011 5.990696 6.566253 4.655476 3.121626 45 H 4.420938 8.664482 12.603232 6.927708 7.920869 46 H 4.892843 7.454140 10.083401 3.980986 6.238966 47 H 6.759890 10.823942 14.448724 8.405749 9.670137 48 H 7.098052 9.902926 12.329497 6.221258 8.367822 6 7 8 9 10 6 N 0.000000 7 N 5.204617 0.000000 8 N 7.029296 2.251451 0.000000 9 N 7.589787 10.929806 13.017236 0.000000 10 C 3.206513 2.955253 4.401994 10.345363 0.000000 11 C 2.479903 4.452431 5.824904 10.010620 1.553470 12 C 3.579170 2.420420 3.594077 10.434304 1.543458 13 C 4.636366 3.280801 4.147257 11.761383 1.526421 14 C 2.980840 5.377154 6.881314 10.012639 2.539449 15 C 1.295314 4.924711 6.456569 8.845566 2.526196 16 C 5.505583 4.074077 4.245921 12.878049 2.557919 17 C 5.434306 3.597804 4.517265 12.114581 2.540626 18 C 1.375832 6.065484 7.817626 6.845012 4.390073 19 C 6.827080 4.960105 4.705840 14.160828 3.846155 20 C 6.769091 4.564901 4.953110 13.458419 3.829779 21 C 6.084184 2.197317 1.321159 12.486403 3.520831 22 C 2.309396 6.452817 7.903254 7.752072 4.739286 23 C 7.345303 5.140046 5.021096 14.398207 4.310248 24 C 2.448619 6.839877 8.752363 5.378741 5.506454 25 C 6.510239 1.320293 1.352130 12.080334 4.057653 26 C 3.734682 7.966520 9.785624 4.820146 6.773441 27 C 2.820812 6.752690 8.847778 4.820413 5.596260 28 C 4.865487 8.866565 10.774165 3.501953 7.878163 29 C 4.202280 7.789480 9.926824 3.501660 6.887887 30 C 5.056261 8.790773 10.842760 2.586243 7.931855 31 C 6.448703 9.944467 12.022082 1.159586 9.251720 32 H 3.318629 4.916727 5.905592 10.905241 2.132783 33 H 3.019175 2.715386 4.195969 9.467163 2.150700 34 H 3.978896 3.295434 3.911176 11.036052 2.194125 35 H 2.728376 5.317759 7.084797 9.208615 2.809902 36 H 4.013551 5.452108 6.765658 10.960583 2.750910 37 H 3.219033 6.383896 7.831052 10.050956 3.485432 38 H 3.790808 2.022644 4.123562 9.719066 1.926988 39 H 5.191961 3.546490 4.890362 11.396054 2.708411 40 H 7.568953 5.763618 5.188135 15.011828 4.704351 41 H 7.498666 5.171948 5.591878 13.846725 4.699460 42 H 6.387747 3.221642 2.148695 13.043374 3.915946 43 H 3.348770 7.282144 8.627448 7.722168 5.747027 44 H 7.240186 2.096561 2.144317 12.328371 4.891199 45 H 4.095042 8.302649 9.955772 5.620065 7.044263 46 H 2.439312 6.070744 8.223513 5.636788 4.841436 47 H 5.828649 9.780408 11.619093 3.483948 8.844188 48 H 4.828813 7.990410 10.192893 3.483507 7.232053 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053864 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166209 3.065171 1.390071 3.838188 4.484124 17 C 3.538681 3.648950 1.392209 3.573293 4.871562 18 C 3.660040 4.401530 5.861304 4.259337 2.213818 19 C 4.436958 4.368954 2.443202 4.849397 5.816468 20 C 4.712737 4.803816 2.431764 4.633090 6.126478 21 C 4.793301 2.523224 3.432255 5.994419 5.377192 22 C 3.901908 4.474048 6.137320 4.769763 2.429245 23 C 5.049990 5.066193 2.783843 5.155508 6.497265 24 C 4.920034 5.545510 6.994398 5.290151 3.574139 25 C 5.581893 3.464106 3.998207 6.491667 6.157274 26 C 6.148228 6.642074 8.275880 6.582608 4.716052 27 C 5.194220 5.858373 7.019203 5.293095 4.109437 28 C 7.334992 7.787907 9.378131 7.641123 5.960170 29 C 6.552635 7.128907 8.285224 6.557604 5.491144 30 C 7.512739 8.005019 9.386604 7.634158 6.288138 31 C 8.884452 9.334652 10.684520 8.932035 7.696547 32 H 1.090399 2.801876 2.632336 2.152491 2.108864 33 H 2.847037 1.088493 3.444000 4.169689 2.625813 34 H 2.715828 1.085470 2.893233 4.193722 3.015677 35 H 2.153325 4.161706 3.516792 1.086999 2.720665 36 H 2.163783 4.222156 2.678456 1.088682 3.432408 37 H 2.157582 4.687468 3.994212 1.088447 2.727139 38 H 3.217931 2.428215 2.676499 3.756507 3.736839 39 H 3.718749 3.897132 2.125242 3.561654 4.885983 40 H 5.153796 5.039872 3.415774 5.639964 6.466157 41 H 5.587939 5.716722 3.414003 5.323910 6.974931 42 H 4.944825 2.859056 3.758612 6.230489 5.517234 43 H 4.933333 5.330106 7.130683 5.814601 3.485154 44 H 6.436051 4.443753 4.779770 7.212174 7.011275 45 H 6.334668 6.772676 8.533192 6.911519 4.843301 46 H 4.540587 5.304063 6.188319 4.506084 3.702656 47 H 8.272256 8.666179 10.353230 8.624327 6.853509 48 H 7.012700 7.594222 8.542580 6.864648 6.119968 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619217 6.743743 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749483 1.388180 8.081502 2.420999 0.000000 21 C 3.411192 4.181965 6.837488 4.138594 4.803805 22 C 6.632007 7.218706 1.368586 7.986010 8.492541 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888506 7.715624 1.466493 9.231793 9.083898 25 C 4.525963 4.134930 7.348154 5.119651 4.765486 26 C 9.090196 9.062559 2.502832 10.451138 10.430096 27 C 8.093170 7.501526 2.474532 9.380389 8.865620 28 C 10.282691 10.052190 3.768504 11.633546 11.429612 29 C 9.409106 8.664347 3.750663 10.677782 10.015436 30 C 10.430339 9.878530 4.258800 11.741201 11.246253 31 C 11.773287 11.093266 5.685437 13.068099 12.448810 32 H 2.762546 3.831382 4.305308 3.980934 4.797673 33 H 4.117854 4.453413 3.632038 5.440119 5.703948 34 H 2.948166 4.200642 4.652259 4.234415 5.202572 35 H 4.557074 3.782174 4.045584 5.572167 4.940087 36 H 3.380208 2.937134 5.318561 4.155155 3.786874 37 H 4.559451 4.569075 4.300679 5.512999 5.517436 38 H 3.949047 2.841757 4.896186 4.994366 4.150331 39 H 3.343374 1.079620 6.517731 3.859915 2.142392 40 H 2.146494 3.859172 8.638275 1.078888 3.402966 41 H 3.828962 2.159402 8.837533 3.391557 1.079593 42 H 3.353968 4.695487 7.066796 4.018126 5.210591 43 H 7.544371 8.250336 2.210335 8.890068 9.512600 44 H 5.393438 4.647777 8.085988 5.858488 5.159875 45 H 9.205913 9.448177 2.733118 10.573909 10.793915 46 H 7.340213 6.554571 2.660498 8.578719 7.902883 47 H 11.206785 11.074428 4.640827 12.568417 12.452209 48 H 9.752089 8.752565 4.615230 10.962304 10.065336 21 22 23 24 25 21 C 0.000000 22 C 6.794862 0.000000 23 C 4.761397 8.801251 0.000000 24 C 7.897746 2.531739 9.738487 0.000000 25 C 2.087251 7.657523 5.201910 8.123936 0.000000 26 C 8.912062 3.017553 11.033369 1.399133 9.211140 27 C 8.144823 3.765025 9.693209 1.398743 8.035591 28 C 9.995943 4.397305 12.130002 2.417581 10.092686 29 C 9.315998 4.943854 10.919502 2.418359 9.028022 30 C 10.183256 5.202022 12.082835 2.792499 10.012878 31 C 11.438752 6.605202 13.347836 4.219155 11.126522 32 H 4.767296 4.221140 4.829878 5.677535 5.908267 33 H 3.238136 3.781276 6.088227 4.663599 3.880105 34 H 2.642263 4.407055 5.187303 5.938897 4.126776 35 H 6.316349 4.846946 5.700839 4.826872 6.494385 36 H 5.972327 5.788619 4.296139 6.344580 6.424870 37 H 6.863768 4.692648 5.909355 5.329421 7.510092 38 H 3.744351 5.590722 5.039706 5.600774 3.221233 39 H 4.667694 7.183081 3.362910 7.319394 4.212410 40 H 4.590469 8.503290 2.156441 9.960128 5.817967 41 H 5.634734 9.354096 2.137071 9.741047 5.273034 42 H 1.077113 6.822944 4.896177 8.239802 3.143660 43 H 7.510848 1.076284 9.768631 2.937797 8.441418 44 H 3.128142 8.504655 5.726861 8.733891 1.077067 45 H 8.999118 2.718877 11.276385 2.156665 9.516324 46 H 7.569939 4.027600 8.793618 2.139527 7.358944 47 H 10.826037 5.055031 13.115512 3.397024 10.980451 48 H 9.690914 5.882258 11.071072 3.398115 9.190884 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798884 6.118556 8.060095 7.492985 8.367610 33 H 5.703065 5.019558 6.813408 6.250716 7.054005 34 H 6.926593 6.458899 8.164640 7.770907 8.541773 35 H 6.179478 4.576020 7.105034 5.757881 6.928364 36 H 7.654742 6.269187 8.695739 7.498874 8.631323 37 H 6.517819 5.458058 7.591106 6.698844 7.673537 38 H 6.893559 5.307863 7.760138 6.386372 7.542530 39 H 8.694933 6.927759 9.576780 7.998574 9.270916 40 H 11.122739 10.214118 12.353515 11.538801 12.548566 41 H 11.112803 9.389684 12.037529 10.459794 11.744329 42 H 9.189199 8.640714 10.351893 9.866928 10.664745 43 H 2.907823 4.307813 4.240815 5.305468 5.281129 44 H 9.823879 8.506203 10.604135 9.391061 10.408758 45 H 1.080614 3.394026 2.125301 3.863583 3.378793 46 H 3.383169 1.079579 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400034 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764338 0.000000 33 H 8.372378 3.318445 0.000000 34 H 9.911847 2.561013 1.772583 0.000000 35 H 8.163812 3.051389 4.246991 4.686942 0.000000 36 H 9.900559 2.502252 4.720189 4.512599 1.770709 37 H 8.970832 2.478027 4.895066 4.821554 1.768282 38 H 8.715562 4.021782 2.545517 3.482429 3.454948 39 H 10.417532 4.279220 4.488034 4.651783 3.449022 40 H 13.901895 4.516218 6.118419 4.701562 6.455063 41 H 12.882406 5.766751 6.551515 6.203973 5.486514 42 H 11.966181 4.685984 3.630048 2.540459 6.708433 43 H 6.613989 5.154434 4.596493 5.166912 5.905077 44 H 11.435212 6.842524 4.767328 5.174757 7.103099 45 H 4.570224 6.834373 5.857782 6.893479 6.666053 46 H 4.584428 5.546683 4.583346 6.002915 3.685549 47 H 2.667837 8.937476 7.673732 8.976896 8.132715 48 H 2.667356 8.015641 6.771133 8.334043 5.953177 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935831 4.793015 0.000000 39 H 3.063021 4.609916 2.380273 0.000000 40 H 4.976339 6.180874 5.966167 4.938723 0.000000 41 H 4.437156 6.202116 4.704957 2.493162 4.286208 42 H 6.206785 6.988931 4.556946 5.337472 4.234662 43 H 6.830251 5.665613 6.565834 8.234528 9.341561 44 H 7.102231 8.264602 3.738046 4.568020 6.585552 45 H 7.990435 6.770975 7.381336 9.192146 11.158482 46 H 5.410940 4.801537 4.454135 5.926717 9.462270 47 H 9.691112 8.522440 8.767295 10.625007 13.251759 48 H 7.718629 7.074527 6.512818 7.983293 11.878987 41 42 43 44 45 41 H 0.000000 42 H 6.127760 0.000000 43 H 10.392976 7.469439 0.000000 44 H 5.467087 4.156406 9.292243 0.000000 45 H 11.550024 9.157045 2.243619 10.206131 0.000000 46 H 8.379794 8.124907 4.776831 7.802214 4.282163 47 H 13.082072 11.137181 4.688184 11.499457 2.448149 48 H 10.403679 10.326748 6.323734 9.446064 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901097 0.0620183 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3313296965 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2915142181 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3633 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3633 238. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000696 -0.000003383 -0.000002058 2 9 0.000000344 -0.000003265 -0.000000935 3 9 0.000000191 0.000000050 -0.000000470 4 8 -0.000000158 0.000001157 0.000000699 5 7 -0.000000413 -0.000001320 0.000003165 6 7 0.000000270 0.000000131 -0.000001467 7 7 -0.000000839 -0.000000438 0.000003616 8 7 -0.000000991 -0.000002353 0.000005279 9 7 -0.000000351 0.000004869 0.000000344 10 6 0.000000094 -0.000000204 -0.000000131 11 6 0.000000383 -0.000000595 -0.000001821 12 6 -0.000000189 -0.000001684 0.000001377 13 6 -0.000000060 -0.000000233 -0.000000180 14 6 0.000000609 0.000000968 -0.000003179 15 6 0.000000389 -0.000000994 -0.000001650 16 6 0.000000143 -0.000001833 -0.000000408 17 6 -0.000000120 0.000001418 0.000000159 18 6 0.000000195 -0.000000798 -0.000001378 19 6 0.000000543 -0.000001657 -0.000000482 20 6 -0.000000087 0.000001537 0.000000016 21 6 -0.000000885 -0.000002965 0.000003579 22 6 0.000000539 -0.000002358 -0.000001539 23 6 -0.000000133 -0.000000009 -0.000000659 24 6 0.000000363 0.000000509 -0.000000888 25 6 -0.000000890 -0.000000431 0.000005380 26 6 0.000000224 -0.000000254 -0.000000916 27 6 0.000000010 0.000002334 -0.000000789 28 6 0.000000085 0.000000865 -0.000000508 29 6 -0.000000264 0.000003415 -0.000000295 30 6 -0.000000117 0.000002803 -0.000000418 31 6 -0.000000353 0.000003666 0.000000145 32 1 0.000000639 -0.000001767 -0.000002432 33 1 -0.000000244 -0.000001626 0.000001686 34 1 0.000000050 -0.000003141 0.000000752 35 1 0.000000414 0.000002195 -0.000002583 36 1 0.000000618 0.000001363 -0.000003152 37 1 0.000000877 0.000000749 -0.000004404 38 1 -0.000000551 0.000001458 0.000001926 39 1 -0.000000287 0.000002618 0.000000492 40 1 0.000000341 -0.000002895 -0.000001027 41 1 -0.000000230 0.000002788 0.000000223 42 1 -0.000000297 -0.000004120 0.000003005 43 1 0.000000591 -0.000003418 -0.000001689 44 1 -0.000001322 0.000000452 0.000006159 45 1 0.000000403 -0.000001605 -0.000001408 46 1 -0.000000045 0.000002836 -0.000000529 47 1 0.000000156 0.000000336 -0.000000687 48 1 -0.000000338 0.000004830 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006159 RMS 0.000001819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000060 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= 6.68D-11 DEPred=-1.64D-11 R=-4.07D+00 Trust test=-4.07D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-4.65635596D-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= 1.41320464D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003790 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 -0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 -0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 -0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 0.00000 0.00000 0.00000 0.00000 2.61399 R35 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-0.00000 0.00000 -0.00001 -0.00001 0.00713 D103 0.00222 0.00000 0.00000 -0.00000 -0.00000 0.00222 D104 -3.13415 -0.00000 0.00000 -0.00001 -0.00001 -3.13416 D105 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D106 0.00050 -0.00000 0.00000 0.00000 0.00000 0.00050 D107 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D108 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D109 -0.00167 -0.00000 0.00000 0.00000 0.00000 -0.00166 D110 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D111 3.13478 -0.00000 0.00000 0.00001 0.00001 3.13478 D112 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D113 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D114 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D115 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13902 0.00000 0.00000 0.00000 0.00000 3.13903 D120 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D121 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.612946D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563775 2.599344 2 9 0 -3.557639 -0.956626 1.729429 3 9 0 -6.923133 -0.957272 -1.513398 4 8 0 -0.782906 0.324094 -1.209764 5 7 0 -2.191446 1.985873 0.816350 6 7 0 1.565467 -1.040962 0.233163 7 7 0 -1.983734 2.729472 -0.291354 8 7 0 -3.807505 3.454268 0.812079 9 7 0 8.668240 0.759149 -1.745501 10 6 0 -1.504159 -0.181152 -0.113052 11 6 0 -0.862871 -1.542495 0.272649 12 6 0 -1.381599 0.814053 1.060324 13 6 0 -2.968663 -0.393861 -0.487144 14 6 0 -0.774668 -2.470206 -0.935778 15 6 0 0.493708 -1.360425 0.886704 16 6 0 -3.929640 -0.773783 0.442630 17 6 0 -3.407239 -0.212302 -1.795935 18 6 0 2.658687 -0.932242 1.061393 19 6 0 -5.260512 -0.969855 0.133251 20 6 0 -4.733916 -0.398494 -2.159669 21 6 0 -3.287265 2.421186 1.450476 22 6 0 2.399401 -1.179313 2.382285 23 6 0 -5.637028 -0.774492 -1.183371 24 6 0 3.956222 -0.572928 0.480101 25 6 0 -2.977925 3.597058 -0.246063 26 6 0 5.120883 -0.526471 1.254039 27 6 0 4.038288 -0.268098 -0.882553 28 6 0 6.333157 -0.183546 0.688095 29 6 0 5.245844 0.075441 -1.460248 30 6 0 6.401981 0.119874 -0.675900 31 6 0 7.652169 0.472712 -1.265718 32 1 0 -1.515927 -1.984390 1.025787 33 1 0 -0.339406 1.116155 1.146258 34 1 0 -1.705981 0.376723 1.999347 35 1 0 -0.102073 -2.047180 -1.677554 36 1 0 -1.756504 -2.606805 -1.385851 37 1 0 -0.393720 -3.443800 -0.632941 38 1 0 -1.027713 1.260005 -1.300212 39 1 0 -2.679614 0.076307 -2.539471 40 1 0 -5.971671 -1.260273 0.890819 41 1 0 -5.066805 -0.256776 -3.176833 42 1 0 -3.654537 1.967354 2.355639 43 1 0 3.074137 -1.158217 3.220541 44 1 0 -3.100062 4.356497 -0.999993 45 1 0 5.085371 -0.764284 2.307562 46 1 0 3.139053 -0.304032 -1.478853 47 1 0 7.227465 -0.151307 1.293106 48 1 0 5.300256 0.309958 -2.513437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433554 0.000000 3 F 8.724414 4.673594 0.000000 4 O 4.518224 4.240076 6.279848 0.000000 5 N 4.941081 3.370237 6.039760 2.975001 0.000000 6 N 2.557699 5.337803 8.666823 3.075755 4.859653 7 N 5.851983 4.488659 6.283562 2.841005 1.350219 8 N 7.008549 4.512200 5.880192 4.799379 2.183541 9 N 9.328326 12.825410 15.687285 9.476310 11.225004 10 C 3.786427 2.865812 5.650542 1.406504 2.456043 11 C 2.829498 3.118850 6.345016 2.384973 3.809213 12 C 3.543180 2.884121 6.361622 2.398289 1.445177 13 C 4.970132 2.361524 4.124132 2.411467 2.822464 14 C 3.954057 4.139950 6.358164 2.807712 4.993381 15 C 1.743189 4.157722 7.805931 2.976999 4.291004 16 C 5.210341 1.351913 3.580603 3.719903 3.282787 17 C 6.197074 3.606222 3.605042 2.741978 3.624108 18 C 2.533413 6.252166 9.921767 4.310579 5.665618 19 C 6.521204 2.334039 2.340068 4.850459 4.315336 20 C 7.351729 4.101246 2.350015 4.127340 4.583236 21 C 5.785857 3.400078 5.780836 4.212658 1.338818 22 C 1.710243 5.996844 10.106201 5.028928 5.791927 23 C 7.462530 3.583495 1.340296 4.976956 4.846704 24 C 3.971304 7.626674 11.067165 5.110736 6.667409 25 C 6.971841 4.997467 6.157331 4.056985 2.084032 26 C 4.692076 8.702170 12.365380 6.453565 7.744262 27 C 4.963277 8.061924 11.001167 4.868436 6.839315 28 C 6.063136 9.975463 13.460106 7.382270 8.797254 29 C 6.277401 9.420219 12.212835 6.039073 8.009116 30 C 6.748278 10.302354 13.394787 7.207587 8.919403 31 C 8.171020 11.690753 14.647377 8.436569 10.174547 32 H 2.788264 2.391652 6.061379 3.296074 4.032763 33 H 3.236362 3.872148 7.397184 2.524854 2.072510 34 H 3.184851 2.297675 6.429432 3.339645 2.055364 35 H 4.387103 4.973709 6.909538 2.511035 5.181752 36 H 4.820566 3.958806 5.425061 3.093391 5.111903 37 H 3.909437 4.666607 7.042107 3.831607 5.900306 38 H 5.131309 4.526886 6.302202 0.971618 2.522100 39 H 6.390607 4.478994 4.486488 2.329597 3.891823 40 H 6.939268 2.573523 2.603334 5.817728 4.983284 41 H 8.299053 5.180616 2.589144 4.749586 5.407650 42 H 5.648267 2.991853 5.848641 4.864018 2.123768 43 H 2.442403 6.800331 11.063271 6.058187 6.587245 44 H 7.925006 5.990692 6.566247 4.655480 3.121625 45 H 4.420936 8.664459 12.603220 6.927685 7.920804 46 H 4.892847 7.454169 10.083428 3.981044 6.239057 47 H 6.759888 10.823926 14.448719 8.405736 9.670094 48 H 7.098054 9.902951 12.329525 6.221303 8.367901 6 7 8 9 10 6 N 0.000000 7 N 5.204624 0.000000 8 N 7.029300 2.251452 0.000000 9 N 7.589789 10.929834 13.017262 0.000000 10 C 3.206515 2.955252 4.401994 10.345374 0.000000 11 C 2.479903 4.452430 5.824903 10.010623 1.553470 12 C 3.579172 2.420419 3.594076 10.434315 1.543459 13 C 4.636369 3.280798 4.147256 11.761395 1.526422 14 C 2.980838 5.377153 6.881315 10.012637 2.539450 15 C 1.295314 4.924713 6.456568 8.845568 2.526197 16 C 5.505584 4.074074 4.245918 12.878058 2.557920 17 C 5.434310 3.597800 4.517265 12.114597 2.540626 18 C 1.375832 6.065488 7.817625 6.845012 4.390073 19 C 6.827081 4.960100 4.705837 14.160837 3.846156 20 C 6.769094 4.564896 4.953110 13.458435 3.829780 21 C 6.084187 2.197318 1.321158 12.486422 3.520831 22 C 2.309397 6.452814 7.903246 7.752071 4.739284 23 C 7.345306 5.140041 5.021094 14.398220 4.310249 24 C 2.448621 6.839888 8.752370 5.378741 5.506458 25 C 6.510246 1.320293 1.352131 12.080365 4.057653 26 C 3.734685 7.966491 9.785588 4.820146 6.773430 27 C 2.820812 6.752754 8.847839 4.820412 5.596285 28 C 4.865489 8.866547 10.774140 3.501954 7.878157 29 C 4.202282 7.789544 9.926887 3.501660 6.887911 30 C 5.056264 8.790796 10.842780 2.586243 7.931863 31 C 6.448705 9.944494 12.022107 1.159586 9.251730 32 H 3.318629 4.916726 5.905591 10.905242 2.132782 33 H 3.019178 2.715388 4.195969 9.467176 2.150701 34 H 3.978895 3.295434 3.911175 11.036059 2.194125 35 H 2.728371 5.317763 7.084802 9.208610 2.809906 36 H 4.013548 5.452101 6.765656 10.960579 2.750907 37 H 3.219034 6.383895 7.831051 10.050955 3.485432 38 H 3.790814 2.022647 4.123567 9.719087 1.926988 39 H 5.191966 3.546486 4.890362 11.396072 2.708411 40 H 7.568954 5.763614 5.188132 15.011837 4.704352 41 H 7.498670 5.171943 5.591878 13.846743 4.699460 42 H 6.387747 3.221642 2.148695 13.043387 3.915947 43 H 3.348770 7.282142 8.627440 7.722167 5.747025 44 H 7.240193 2.096561 2.144317 12.328408 4.891199 45 H 4.095046 8.302586 9.955697 5.620064 7.044240 46 H 2.439311 6.070852 8.223616 5.636787 4.841480 47 H 5.828652 9.780367 11.619041 3.483949 8.844174 48 H 4.828814 7.990507 10.192990 3.483507 7.232088 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053866 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166210 3.065172 1.390071 3.838191 4.484123 17 C 3.538681 3.648950 1.392209 3.573295 4.871563 18 C 3.660041 4.401529 5.861305 4.259337 2.213818 19 C 4.436958 4.368954 2.443201 4.849399 5.816467 20 C 4.712738 4.803817 2.431764 4.633092 6.126480 21 C 4.793300 2.523224 3.432255 5.994420 5.377191 22 C 3.901908 4.474041 6.137318 4.769765 2.429245 23 C 5.049990 5.066194 2.783843 5.155511 6.497265 24 C 4.920036 5.545513 6.994402 5.290151 3.574140 25 C 5.581893 3.464105 3.998205 6.491668 6.157276 26 C 6.148231 6.642048 8.275872 6.582623 4.716053 27 C 5.194221 5.858412 7.019226 5.293076 4.109439 28 C 7.334995 7.787889 9.378127 7.641135 5.960172 29 C 6.552637 7.128943 8.285246 6.557588 5.491146 30 C 7.512742 8.005028 9.386614 7.634156 6.288140 31 C 8.884455 9.334664 10.684531 8.932033 7.696549 32 H 1.090399 2.801878 2.632334 2.152491 2.108865 33 H 2.847038 1.088493 3.444001 4.169690 2.625814 34 H 2.715827 1.085470 2.893234 4.193722 3.015675 35 H 2.153326 4.161708 3.516799 1.086999 2.720662 36 H 2.163783 4.222155 2.678455 1.088682 3.432408 37 H 2.157582 4.687469 3.994210 1.088447 2.727141 38 H 3.217930 2.428217 2.676498 3.756504 3.736840 39 H 3.718749 3.897132 2.125242 3.561655 4.885985 40 H 5.153797 5.039874 3.415774 5.639968 6.466157 41 H 5.587939 5.716722 3.414003 5.323912 6.974932 42 H 4.944824 2.859054 3.758614 6.230490 5.517230 43 H 4.933332 5.330101 7.130681 5.814602 3.485154 44 H 6.436050 4.443752 4.779768 7.212174 7.011277 45 H 6.334672 6.772625 8.533174 6.911547 4.843304 46 H 4.540589 5.304133 6.188356 4.506046 3.702658 47 H 8.272259 8.666146 10.353219 8.624346 6.853511 48 H 7.012702 7.594278 8.542613 6.864621 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619216 6.743745 0.000000 19 C 1.380356 2.780337 7.973492 0.000000 20 C 2.749484 1.388180 8.081504 2.420999 0.000000 21 C 3.411191 4.181966 6.837485 4.138593 4.803805 22 C 6.632003 7.218705 1.368586 7.986006 8.492540 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888508 7.715630 1.466494 9.231796 9.083904 25 C 4.525960 4.134929 7.348156 5.119647 4.765483 26 C 9.090187 9.062555 2.502833 10.451130 10.430093 27 C 8.093188 7.501550 2.474533 9.380405 8.865641 28 C 10.282686 10.052190 3.768504 11.633542 11.429613 29 C 9.409125 8.664371 3.750664 10.677800 10.015459 30 C 10.430346 9.878543 4.258801 11.741209 11.246265 31 C 11.773296 11.093280 5.685438 13.068108 12.448825 32 H 2.762544 3.831380 4.305309 3.980932 4.797671 33 H 4.117856 4.453414 3.632037 5.440120 5.703949 34 H 2.948167 4.200642 4.652255 4.234416 5.202573 35 H 4.557081 3.782183 4.045580 5.572175 4.940098 36 H 3.380211 2.937131 5.318560 4.155159 3.786873 37 H 4.559449 4.569074 4.300684 5.512996 5.517435 38 H 3.949047 2.841755 4.896190 4.994365 4.150329 39 H 3.343374 1.079620 6.517734 3.859914 2.142392 40 H 2.146495 3.859172 8.638275 1.078888 3.402966 41 H 3.828963 2.159402 8.837536 3.391557 1.079594 42 H 3.353970 4.695490 7.066790 4.018130 5.210595 43 H 7.544367 8.250335 2.210335 8.890063 9.512599 44 H 5.393434 4.647773 8.085992 5.858482 5.159871 45 H 9.205894 9.448163 2.733119 10.573892 10.793903 46 H 7.340244 6.554608 2.660499 8.578747 7.902915 47 H 11.206773 11.074422 4.640828 12.568407 12.452204 48 H 9.752118 8.752601 4.615231 10.962331 10.065369 21 22 23 24 25 21 C 0.000000 22 C 6.794853 0.000000 23 C 4.761397 8.801249 0.000000 24 C 7.897750 2.531738 9.738492 0.000000 25 C 2.087250 7.657517 5.201906 8.123946 0.000000 26 C 8.912027 3.017550 11.033365 1.399133 9.211107 27 C 8.144875 3.765027 9.693228 1.398743 8.035658 28 C 9.995917 4.397302 12.130001 2.417581 10.092664 29 C 9.316050 4.943855 10.919522 2.418359 9.028091 30 C 10.183270 5.202022 12.082846 2.792499 10.012902 31 C 11.438771 6.605202 13.347848 4.219155 11.126551 32 H 4.767295 4.221141 4.829877 5.677536 5.908266 33 H 3.238136 3.781270 6.088228 4.663603 3.880106 34 H 2.642261 4.407045 5.187304 5.938896 4.126774 35 H 6.316353 4.846943 5.700849 4.826868 6.494391 36 H 5.972325 5.788621 4.296141 6.344578 6.424866 37 H 6.863767 4.692656 5.909353 5.329424 7.510092 38 H 3.744355 5.590721 5.039704 5.600783 3.221238 39 H 4.667695 7.183082 3.362910 7.319402 4.212410 40 H 4.590468 8.503286 2.156440 9.960131 5.817962 41 H 5.634735 9.354095 2.137071 9.741054 5.273032 42 H 1.077113 6.822931 4.896181 8.239802 3.143660 43 H 7.510838 1.076284 9.768628 2.937796 8.441413 44 H 3.128142 8.504651 5.726855 8.733903 1.077067 45 H 8.999047 2.718873 11.276372 2.156666 9.516252 46 H 7.570029 4.027604 8.793648 2.139527 7.359055 47 H 10.825988 5.055028 13.115505 3.397024 10.980404 48 H 9.690996 5.882260 11.071101 3.398115 9.190990 26 27 28 29 30 26 C 0.000000 27 C 2.409107 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446643 1.426657 32 H 6.798887 6.118555 8.060098 7.492985 8.367612 33 H 5.703034 5.019605 6.813386 6.250758 7.054015 34 H 6.926566 6.458929 8.164620 7.770936 8.541778 35 H 6.179487 4.575997 7.105041 5.757861 6.928359 36 H 7.654754 6.269168 8.695749 7.498857 8.631320 37 H 6.517848 5.458029 7.591130 6.698819 7.673537 38 H 6.893543 5.307910 7.760129 6.386418 7.542547 39 H 8.694931 6.927785 9.576781 7.998601 9.270931 40 H 11.122731 10.214134 12.353511 11.538817 12.548573 41 H 11.112801 9.389705 12.037531 10.459817 11.744343 42 H 9.189161 8.640757 10.351864 9.866971 10.664753 43 H 2.907817 4.307816 4.240811 5.305470 5.281128 44 H 9.823847 8.506275 10.604115 9.391136 10.408787 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141610 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372390 3.318447 0.000000 34 H 9.911853 2.561015 1.772582 0.000000 35 H 8.163807 3.051389 4.246990 4.686942 0.000000 36 H 9.900555 2.502254 4.720187 4.512600 1.770709 37 H 8.970831 2.478025 4.895068 4.821553 1.768282 38 H 8.715582 4.021781 2.545520 3.482430 3.454949 39 H 10.417549 4.279218 4.488035 4.651783 3.449031 40 H 13.901903 4.516218 6.118421 4.701564 6.455071 41 H 12.882423 5.766749 6.551515 6.203974 5.486524 42 H 11.966193 4.685983 3.630046 2.540457 6.708437 43 H 6.613987 5.154435 4.596488 5.166903 5.905074 44 H 11.435247 6.842522 4.767329 5.174756 7.103105 45 H 4.570223 6.834379 5.857720 6.893429 6.666074 46 H 4.584427 5.546680 4.583428 6.002971 3.685505 47 H 2.667837 8.937480 7.673693 8.976862 8.132729 48 H 2.667356 8.015640 6.771197 8.334089 5.953147 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935821 4.793014 0.000000 39 H 3.063015 4.609916 2.380269 0.000000 40 H 4.976345 6.180872 5.966166 4.938722 0.000000 41 H 4.437155 6.202115 4.704954 2.493162 4.286208 42 H 6.206787 6.988929 4.556950 5.337475 4.234665 43 H 6.830252 5.665620 6.565835 8.234528 9.341556 44 H 7.102225 8.264602 3.738050 4.568018 6.585546 45 H 7.990459 6.771027 7.381299 9.192133 11.158466 46 H 5.410905 4.801478 4.454219 5.926757 9.462296 47 H 9.691129 8.522478 8.767272 10.625002 13.251749 48 H 7.718602 7.074484 6.512887 7.983332 11.879012 41 42 43 44 45 41 H 0.000000 42 H 6.127765 0.000000 43 H 10.392975 7.469425 0.000000 44 H 5.467082 4.156406 9.292240 0.000000 45 H 11.550014 9.156973 2.243608 10.206059 0.000000 46 H 8.379825 8.124985 4.776835 7.802332 4.282164 47 H 13.082070 11.137130 4.688177 11.499409 2.448148 48 H 10.403712 10.326818 6.323737 9.446181 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901104 0.0620181 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3308694793 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2910540048 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2760. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 1295 811. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2760. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3101 590. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000596 -0.000003132 -0.000001982 2 9 0.000000449 -0.000003371 -0.000000717 3 9 0.000000032 0.000000042 -0.000000588 4 8 -0.000000293 0.000001603 0.000000569 5 7 -0.000000599 -0.000002119 0.000002767 6 7 0.000000312 0.000000117 -0.000001321 7 7 -0.000000824 0.000000071 0.000004282 8 7 -0.000000881 -0.000001967 0.000004836 9 7 -0.000000440 0.000004684 0.000000403 10 6 -0.000000064 -0.000000365 0.000000180 11 6 0.000000478 -0.000000623 -0.000001870 12 6 -0.000000143 -0.000001928 0.000001299 13 6 0.000000141 -0.000000167 -0.000000081 14 6 0.000000571 0.000001067 -0.000002999 15 6 0.000000478 -0.000001099 -0.000001791 16 6 0.000000309 -0.000001587 -0.000000700 17 6 -0.000000130 0.000001419 0.000000144 18 6 0.000000466 -0.000000531 -0.000001310 19 6 -0.000000016 -0.000001692 -0.000000905 20 6 -0.000000131 0.000001515 0.000000026 21 6 -0.000000282 -0.000002784 0.000003713 22 6 0.000000499 -0.000002639 -0.000001763 23 6 0.000000305 -0.000000050 -0.000000144 24 6 -0.000000011 0.000000440 -0.000001076 25 6 -0.000001258 -0.000000608 0.000004996 26 6 0.000000243 -0.000000196 -0.000001130 27 6 -0.000000069 0.000002295 -0.000000381 28 6 0.000000092 0.000000881 -0.000000849 29 6 -0.000000088 0.000003437 -0.000000163 30 6 -0.000000119 0.000002616 -0.000000136 31 6 -0.000000211 0.000004022 0.000000031 32 1 0.000000614 -0.000001835 -0.000002323 33 1 -0.000000242 -0.000001633 0.000001610 34 1 0.000000037 -0.000003164 0.000000812 35 1 0.000000396 0.000002202 -0.000002589 36 1 0.000000561 0.000001319 -0.000003215 37 1 0.000000908 0.000000700 -0.000004435 38 1 -0.000000450 0.000001409 0.000001876 39 1 -0.000000261 0.000002612 0.000000449 40 1 0.000000476 -0.000002876 -0.000001010 41 1 -0.000000242 0.000002786 0.000000252 42 1 -0.000000459 -0.000004240 0.000003151 43 1 0.000000582 -0.000003427 -0.000001677 44 1 -0.000001380 0.000000437 0.000006257 45 1 0.000000383 -0.000001673 -0.000001262 46 1 -0.000000099 0.000002871 -0.000000572 47 1 0.000000101 0.000000303 -0.000000733 48 1 -0.000000339 0.000004856 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006257 RMS 0.000001820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000061 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= -1.46D-11 DEPred=-1.61D-11 R= 9.02D-01 Trust test= 9.02D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-4.92670530D-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= 1.41320465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004123 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 -0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 -0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 -0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 -0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 -0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 -0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 -0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 -0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 -0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 -0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 0.00000 0.00000 0.00000 0.00000 1.86440 A3 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A4 1.91285 -0.00000 0.00000 -0.00000 -0.00000 1.91285 A5 2.26836 0.00000 0.00000 0.00000 0.00000 2.26836 A6 1.95327 0.00000 0.00000 0.00000 0.00000 1.95327 A7 1.79047 0.00000 0.00000 0.00000 0.00000 1.79047 A8 1.79172 0.00000 0.00000 0.00000 0.00000 1.79172 A9 1.87203 0.00000 0.00000 0.00000 0.00000 1.87204 A10 1.89699 -0.00000 0.00000 -0.00000 -0.00000 1.89699 A11 1.92939 0.00000 0.00000 -0.00000 -0.00000 1.92939 A12 1.92145 0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91219 -0.00000 0.00000 0.00000 0.00000 1.91219 A14 1.93088 -0.00000 0.00000 -0.00000 -0.00000 1.93088 A15 1.93906 -0.00000 0.00000 0.00000 0.00000 1.93906 A16 1.94826 0.00000 0.00000 -0.00000 -0.00000 1.94826 A17 1.85396 0.00000 0.00000 0.00000 0.00000 1.85396 A18 1.92373 0.00000 0.00000 0.00000 0.00000 1.92373 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.88394 -0.00000 0.00000 -0.00000 -0.00000 1.88394 A21 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A22 1.90162 0.00000 0.00000 -0.00000 -0.00000 1.90162 A23 1.88101 0.00000 0.00000 0.00000 0.00000 1.88101 A24 1.89125 0.00000 0.00000 -0.00000 -0.00000 1.89125 A25 1.95427 0.00000 0.00000 0.00000 0.00000 1.95427 A26 1.90673 -0.00000 0.00000 0.00000 0.00000 1.90673 A27 2.13819 -0.00000 0.00000 -0.00000 -0.00000 2.13819 A28 2.11118 0.00000 0.00000 0.00000 0.00000 2.11118 A29 2.03382 -0.00000 0.00000 -0.00000 -0.00000 2.03382 A30 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A31 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 A32 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A33 1.90154 -0.00000 0.00000 -0.00000 -0.00000 1.90154 A34 1.89801 -0.00000 0.00000 -0.00000 -0.00000 1.89801 A35 1.89487 -0.00000 0.00000 -0.00000 -0.00000 1.89487 A36 1.98688 0.00000 0.00000 0.00000 0.00000 1.98688 A37 2.11701 -0.00000 0.00000 0.00000 0.00000 2.11701 A38 2.17928 0.00000 0.00000 -0.00000 -0.00000 2.17928 A39 2.07532 -0.00000 0.00000 -0.00000 -0.00000 2.07532 A40 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04814 A41 2.15969 0.00000 0.00000 0.00000 0.00000 2.15969 A42 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A43 2.06007 0.00000 0.00000 0.00000 0.00000 2.06007 A44 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A45 2.00006 -0.00000 0.00000 0.00000 0.00000 2.00006 A46 2.07577 -0.00000 0.00000 -0.00000 -0.00000 2.07577 A47 2.20735 0.00000 0.00000 0.00000 0.00000 2.20735 A48 2.04396 -0.00000 0.00000 -0.00000 -0.00000 2.04396 A49 2.11342 -0.00000 0.00000 -0.00000 -0.00000 2.11342 A50 2.12580 0.00000 0.00000 0.00000 0.00000 2.12580 A51 2.06677 0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12228 -0.00000 0.00000 0.00000 0.00000 2.12228 A53 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A54 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A55 2.14138 0.00000 0.00000 0.00000 0.00000 2.14138 A56 2.21589 -0.00000 0.00000 -0.00000 -0.00000 2.21589 A57 1.92422 0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10740 -0.00000 0.00000 0.00000 0.00000 2.10740 A59 2.25156 -0.00000 0.00000 -0.00000 -0.00000 2.25156 A60 2.06724 0.00000 0.00000 0.00000 0.00000 2.06724 A61 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A62 2.13285 0.00000 0.00000 0.00000 0.00000 2.13285 A63 2.12396 0.00000 0.00000 0.00000 0.00000 2.12396 A64 2.08457 0.00000 0.00000 -0.00000 -0.00000 2.08456 A65 2.07466 -0.00000 0.00000 0.00000 0.00000 2.07466 A66 2.00363 -0.00000 0.00000 -0.00000 -0.00000 2.00363 A67 2.12317 0.00000 0.00000 0.00000 0.00000 2.12317 A68 2.15637 0.00000 0.00000 -0.00000 -0.00000 2.15637 A69 2.10857 0.00000 0.00000 -0.00000 -0.00000 2.10857 A70 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A71 2.07486 -0.00000 0.00000 0.00000 0.00000 2.07486 A72 2.10908 0.00000 0.00000 -0.00000 -0.00000 2.10908 A73 2.07370 0.00000 0.00000 -0.00000 -0.00000 2.07370 A74 2.10040 -0.00000 0.00000 0.00000 0.00000 2.10040 A75 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A76 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A77 2.09308 -0.00000 0.00000 -0.00000 -0.00000 2.09308 A78 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A79 2.10072 -0.00000 0.00000 -0.00000 -0.00000 2.10072 A80 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A81 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A82 2.09419 0.00000 0.00000 0.00000 0.00000 2.09419 A83 2.09518 0.00000 0.00000 0.00000 0.00000 2.09518 A84 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 A85 3.14202 0.00000 0.00000 0.00000 0.00000 3.14203 D1 0.00568 -0.00000 0.00000 -0.00000 -0.00000 0.00568 D2 -3.13061 -0.00000 0.00000 -0.00000 -0.00000 -3.13061 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00497 D4 3.13808 0.00000 0.00000 -0.00001 -0.00001 3.13808 D5 -2.89022 -0.00000 0.00000 0.00000 0.00000 -2.89022 D6 -0.81325 0.00000 0.00000 0.00000 0.00000 -0.81325 D7 1.30911 -0.00000 0.00000 0.00000 0.00000 1.30911 D8 3.02681 -0.00000 0.00000 0.00000 0.00000 3.02681 D9 0.01442 -0.00000 0.00000 -0.00001 -0.00001 0.01442 D10 -1.01124 -0.00000 0.00000 -0.00001 -0.00001 -1.01124 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0.00000 0.00001 0.00001 0.00714 D103 0.00222 -0.00000 0.00000 0.00000 0.00000 0.00222 D104 -3.13416 0.00000 0.00000 0.00001 0.00001 -3.13415 D105 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D106 0.00050 0.00000 0.00000 -0.00000 -0.00000 0.00050 D107 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D108 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D109 -0.00166 0.00000 0.00000 -0.00000 -0.00000 -0.00167 D110 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D111 3.13478 0.00000 0.00000 -0.00001 -0.00001 3.13478 D112 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D113 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D114 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D115 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D120 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D122 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000275 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.861559D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747130 -1.563769 2.599357 2 9 0 -3.557642 -0.956614 1.729434 3 9 0 -6.923129 -0.957280 -1.513401 4 8 0 -0.782902 0.324083 -1.209762 5 7 0 -2.191443 1.985876 0.816334 6 7 0 1.565466 -1.040962 0.233174 7 7 0 -1.983722 2.729469 -0.291372 8 7 0 -3.807498 3.454276 0.812046 9 7 0 8.668226 0.759169 -1.745510 10 6 0 -1.504157 -0.181156 -0.113048 11 6 0 -0.862872 -1.542497 0.272664 12 6 0 -1.381599 0.814056 1.060320 13 6 0 -2.968661 -0.393866 -0.487142 14 6 0 -0.774671 -2.470218 -0.935755 15 6 0 0.493708 -1.360424 0.886716 16 6 0 -3.929640 -0.773780 0.442633 17 6 0 -3.407233 -0.212316 -1.795936 18 6 0 2.658687 -0.932243 1.061402 19 6 0 -5.260512 -0.969853 0.133252 20 6 0 -4.733910 -0.398510 -2.159671 21 6 0 -3.287263 2.421198 1.450453 22 6 0 2.399403 -1.179312 2.382294 23 6 0 -5.637024 -0.774500 -1.183372 24 6 0 3.956220 -0.572928 0.480106 25 6 0 -2.977913 3.597057 -0.246094 26 6 0 5.120897 -0.526545 1.254024 27 6 0 4.038266 -0.268020 -0.882532 28 6 0 6.333167 -0.183613 0.688076 29 6 0 5.245819 0.075525 -1.460230 30 6 0 6.401972 0.119886 -0.675902 31 6 0 7.652157 0.472731 -1.265724 32 1 0 -1.515928 -1.984385 1.025806 33 1 0 -0.339406 1.116158 1.146254 34 1 0 -1.705985 0.376735 1.999346 35 1 0 -0.102081 -2.047196 -1.677538 36 1 0 -1.756508 -2.606824 -1.385823 37 1 0 -0.393718 -3.443808 -0.632913 38 1 0 -1.027706 1.259995 -1.300215 39 1 0 -2.679606 0.076286 -2.539473 40 1 0 -5.971672 -1.260264 0.890822 41 1 0 -5.066797 -0.256799 -3.176836 42 1 0 -3.654542 1.967372 2.355616 43 1 0 3.074141 -1.158210 3.220550 44 1 0 -3.100045 4.356491 -1.000029 45 1 0 5.085400 -0.764425 2.307532 46 1 0 3.139018 -0.303899 -1.478817 47 1 0 7.227488 -0.151432 1.293071 48 1 0 5.300216 0.310103 -2.513407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433561 0.000000 3 F 8.724419 4.673594 0.000000 4 O 4.518226 4.240075 6.279847 0.000000 5 N 4.941089 3.370237 6.039759 2.974998 0.000000 6 N 2.557699 5.337803 8.666820 3.075751 4.859649 7 N 5.851988 4.488662 6.283568 2.841003 1.350219 8 N 7.008558 4.512204 5.880195 4.799375 2.183541 9 N 9.328326 12.825404 15.687270 9.476294 11.224984 10 C 3.786430 2.865811 5.650541 1.406505 2.456042 11 C 2.829498 3.118850 6.345016 2.384974 3.809212 12 C 3.543187 2.884120 6.361622 2.398288 1.445178 13 C 4.970136 2.361524 4.124132 2.411467 2.822462 14 C 3.954054 4.139946 6.358160 2.807716 4.993380 15 C 1.743190 4.157724 7.805931 2.976998 4.291004 16 C 5.210347 1.351913 3.580603 3.719902 3.282785 17 C 6.197076 3.606222 3.605042 2.741977 3.624107 18 C 2.533413 6.252168 9.921766 4.310577 5.665619 19 C 6.521209 2.334039 2.340068 4.850459 4.315335 20 C 7.351732 4.101246 2.350015 4.127339 4.583235 21 C 5.785867 3.400081 5.780837 4.212655 1.338818 22 C 1.710243 5.996850 10.106204 5.028930 5.791936 23 C 7.462534 3.583495 1.340296 4.976955 4.846703 24 C 3.971303 7.626673 11.067160 5.110729 6.667405 25 C 6.971848 4.997471 6.157336 4.056981 2.084033 26 C 4.692078 8.702184 12.365384 6.453576 7.744297 27 C 4.963274 8.061906 11.001148 4.868401 6.839259 28 C 6.063138 9.975473 13.460106 7.382275 8.797279 29 C 6.277399 9.420201 12.212814 6.039039 8.009061 30 C 6.748278 10.302349 13.394776 7.207573 8.919387 31 C 8.171020 11.690747 14.647363 8.436554 10.174528 32 H 2.788263 2.391652 6.061381 3.296075 4.032762 33 H 3.236367 3.872147 7.397183 2.524853 2.072510 34 H 3.184861 2.297674 6.429431 3.339645 2.055364 35 H 4.387105 4.973703 6.909527 2.511035 5.181747 36 H 4.820563 3.958801 5.425057 3.093400 5.111904 37 H 3.909431 4.666608 7.042109 3.831608 5.900306 38 H 5.131310 4.526886 6.302204 0.971618 2.522096 39 H 6.390608 4.478994 4.486488 2.329597 3.891822 40 H 6.939273 2.573522 2.603335 5.817727 4.983283 41 H 8.299055 5.180615 2.589143 4.749585 5.407649 42 H 5.648281 2.991854 5.848636 4.864015 2.123768 43 H 2.442404 6.800338 11.063276 6.058187 6.587253 44 H 7.925011 5.990697 6.566254 4.655476 3.121626 45 H 4.420939 8.664485 12.603233 6.927710 7.920875 46 H 4.892843 7.454137 10.083398 3.980981 6.238959 47 H 6.759891 10.823943 14.448725 8.405750 9.670141 48 H 7.098052 9.902924 12.329494 6.221254 8.367816 6 7 8 9 10 6 N 0.000000 7 N 5.204617 0.000000 8 N 7.029296 2.251451 0.000000 9 N 7.589787 10.929803 13.017234 0.000000 10 C 3.206512 2.955253 4.401993 10.345362 0.000000 11 C 2.479903 4.452431 5.824903 10.010620 1.553470 12 C 3.579170 2.420420 3.594077 10.434303 1.543458 13 C 4.636366 3.280801 4.147257 11.761382 1.526421 14 C 2.980840 5.377154 6.881314 10.012639 2.539449 15 C 1.295314 4.924711 6.456569 8.845566 2.526196 16 C 5.505583 4.074078 4.245921 12.878048 2.557919 17 C 5.434305 3.597805 4.517265 12.114580 2.540626 18 C 1.375832 6.065484 7.817626 6.845011 4.390073 19 C 6.827080 4.960105 4.705840 14.160827 3.846155 20 C 6.769090 4.564902 4.953110 13.458417 3.829779 21 C 6.084184 2.197317 1.321159 12.486402 3.520831 22 C 2.309396 6.452817 7.903255 7.752072 4.739286 23 C 7.345303 5.140047 5.021096 14.398206 4.310248 24 C 2.448619 6.839877 8.752363 5.378741 5.506454 25 C 6.510239 1.320293 1.352130 12.080332 4.057653 26 C 3.734682 7.966523 9.785627 4.820146 6.773442 27 C 2.820812 6.752685 8.847773 4.820413 5.596258 28 C 4.865486 8.866567 10.774168 3.501953 7.878163 29 C 4.202280 7.789475 9.926820 3.501660 6.887885 30 C 5.056261 8.790771 10.842759 2.586243 7.931854 31 C 6.448703 9.944465 12.022080 1.159586 9.251719 32 H 3.318629 4.916728 5.905592 10.905240 2.132783 33 H 3.019175 2.715386 4.195969 9.467163 2.150700 34 H 3.978896 3.295434 3.911177 11.036052 2.194125 35 H 2.728376 5.317759 7.084796 9.208615 2.809902 36 H 4.013551 5.452108 6.765658 10.960583 2.750910 37 H 3.219033 6.383896 7.831052 10.050956 3.485432 38 H 3.790808 2.022644 4.123561 9.719065 1.926989 39 H 5.191960 3.546490 4.890361 11.396052 2.708411 40 H 7.568953 5.763619 5.188135 15.011828 4.704351 41 H 7.498666 5.171949 5.591877 13.846723 4.699460 42 H 6.387748 3.221642 2.148695 13.043374 3.915946 43 H 3.348770 7.282144 8.627449 7.722168 5.747027 44 H 7.240185 2.096561 2.144317 12.328368 4.891199 45 H 4.095042 8.302655 9.955779 5.620065 7.044265 46 H 2.439312 6.070735 8.223504 5.636788 4.841432 47 H 5.828648 9.780412 11.619098 3.483948 8.844189 48 H 4.828813 7.990402 10.192885 3.483507 7.232050 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053864 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166209 3.065171 1.390071 3.838188 4.484124 17 C 3.538681 3.648950 1.392209 3.573292 4.871562 18 C 3.660040 4.401531 5.861304 4.259337 2.213818 19 C 4.436958 4.368954 2.443202 4.849397 5.816468 20 C 4.712737 4.803816 2.431764 4.633090 6.126478 21 C 4.793301 2.523224 3.432254 5.994419 5.377193 22 C 3.901908 4.474049 6.137321 4.769763 2.429245 23 C 5.049990 5.066193 2.783843 5.155508 6.497265 24 C 4.920034 5.545510 6.994398 5.290151 3.574139 25 C 5.581893 3.464106 3.998207 6.491667 6.157274 26 C 6.148228 6.642076 8.275880 6.582607 4.716052 27 C 5.194219 5.858370 7.019201 5.293096 4.109437 28 C 7.334992 7.787909 9.378131 7.641122 5.960170 29 C 6.552634 7.128904 8.285222 6.557605 5.491144 30 C 7.512739 8.005018 9.386604 7.634158 6.288138 31 C 8.884452 9.334652 10.684519 8.932035 7.696547 32 H 1.090399 2.801876 2.632336 2.152491 2.108864 33 H 2.847037 1.088493 3.444000 4.169689 2.625813 34 H 2.715828 1.085470 2.893233 4.193722 3.015678 35 H 2.153325 4.161706 3.516791 1.086999 2.720665 36 H 2.163783 4.222156 2.678456 1.088682 3.432408 37 H 2.157582 4.687468 3.994212 1.088447 2.727139 38 H 3.217931 2.428215 2.676499 3.756507 3.736839 39 H 3.718749 3.897132 2.125242 3.561654 4.885983 40 H 5.153796 5.039872 3.415773 5.639964 6.466157 41 H 5.587939 5.716722 3.414003 5.323910 6.974931 42 H 4.944825 2.859056 3.758611 6.230489 5.517234 43 H 4.933333 5.330107 7.130684 5.814601 3.485154 44 H 6.436051 4.443753 4.779771 7.212174 7.011275 45 H 6.334668 6.772681 8.533194 6.911517 4.843301 46 H 4.540587 5.304057 6.188316 4.506087 3.702656 47 H 8.272256 8.666183 10.353231 8.624325 6.853509 48 H 7.012700 7.594217 8.542578 6.864650 6.119968 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619217 6.743742 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749483 1.388180 8.081502 2.420999 0.000000 21 C 3.411192 4.181965 6.837488 4.138594 4.803804 22 C 6.632008 7.218706 1.368586 7.986011 8.492541 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888506 7.715623 1.466493 9.231793 9.083897 25 C 4.525963 4.134930 7.348154 5.119651 4.765486 26 C 9.090197 9.062560 2.502832 10.451139 10.430096 27 C 8.093168 7.501524 2.474532 9.380387 8.865618 28 C 10.282691 10.052190 3.768504 11.633546 11.429612 29 C 9.409105 8.664344 3.750663 10.677781 10.015434 30 C 10.430338 9.878529 4.258800 11.741201 11.246251 31 C 11.773286 11.093264 5.685437 13.068098 12.448809 32 H 2.762546 3.831382 4.305308 3.980934 4.797673 33 H 4.117854 4.453413 3.632039 5.440119 5.703948 34 H 2.948166 4.200642 4.652260 4.234415 5.202572 35 H 4.557073 3.782173 4.045584 5.572167 4.940087 36 H 3.380208 2.937134 5.318561 4.155155 3.786873 37 H 4.559451 4.569075 4.300679 5.512999 5.517436 38 H 3.949047 2.841758 4.896186 4.994366 4.150331 39 H 3.343374 1.079620 6.517730 3.859915 2.142392 40 H 2.146494 3.859172 8.638275 1.078888 3.402966 41 H 3.828962 2.159402 8.837533 3.391557 1.079593 42 H 3.353967 4.695486 7.066797 4.018126 5.210590 43 H 7.544372 8.250336 2.210335 8.890069 9.512600 44 H 5.393438 4.647777 8.085988 5.858488 5.159876 45 H 9.205915 9.448179 2.733118 10.573911 10.793916 46 H 7.340210 6.554568 2.660497 8.578716 7.902880 47 H 11.206786 11.074428 4.640827 12.568419 12.452209 48 H 9.752087 8.752562 4.615230 10.962302 10.065333 21 22 23 24 25 21 C 0.000000 22 C 6.794863 0.000000 23 C 4.761397 8.801251 0.000000 24 C 7.897746 2.531739 9.738487 0.000000 25 C 2.087251 7.657523 5.201910 8.123936 0.000000 26 C 8.912065 3.017553 11.033369 1.399133 9.211143 27 C 8.144819 3.765025 9.693207 1.398743 8.035586 28 C 9.995946 4.397305 12.130002 2.417581 10.092688 29 C 9.315994 4.943854 10.919500 2.418359 9.028017 30 C 10.183255 5.202022 12.082834 2.792499 10.012876 31 C 11.438751 6.605202 13.347835 4.219155 11.126520 32 H 4.767296 4.221140 4.829878 5.677534 5.908267 33 H 3.238136 3.781277 6.088227 4.663600 3.880105 34 H 2.642263 4.407056 5.187302 5.938898 4.126776 35 H 6.316348 4.846946 5.700838 4.826872 6.494385 36 H 5.972326 5.788619 4.296138 6.344579 6.424870 37 H 6.863768 4.692648 5.909355 5.329420 7.510092 38 H 3.744351 5.590722 5.039706 5.600773 3.221232 39 H 4.667694 7.183081 3.362910 7.319393 4.212410 40 H 4.590469 8.503290 2.156441 9.960128 5.817967 41 H 5.634733 9.354096 2.137071 9.741047 5.273034 42 H 1.077113 6.822946 4.896176 8.239803 3.143660 43 H 7.510849 1.076284 9.768631 2.937797 8.441418 44 H 3.128142 8.504655 5.726862 8.733890 1.077067 45 H 8.999125 2.718878 11.276386 2.156665 9.516330 46 H 7.569931 4.027600 8.793616 2.139527 7.358934 47 H 10.826042 5.055032 13.115512 3.397024 10.980456 48 H 9.690907 5.882258 11.071069 3.398115 9.190875 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798884 6.118556 8.060095 7.492985 8.367610 33 H 5.703068 5.019555 6.813411 6.250713 7.054005 34 H 6.926596 6.458896 8.164642 7.770905 8.541773 35 H 6.179476 4.576022 7.105032 5.757882 6.928364 36 H 7.654741 6.269188 8.695738 7.498875 8.631323 37 H 6.517816 5.458060 7.591104 6.698846 7.673537 38 H 6.893560 5.307858 7.760139 6.386368 7.542528 39 H 8.694933 6.927756 9.576779 7.998571 9.270915 40 H 11.122740 10.214117 12.353516 11.538799 12.548566 41 H 11.112803 9.389682 12.037528 10.459791 11.744327 42 H 9.189203 8.640710 10.351897 9.866924 10.664745 43 H 2.907823 4.307813 4.240815 5.305467 5.281129 44 H 9.823882 8.506197 10.604137 9.391054 10.408756 45 H 1.080614 3.394026 2.125301 3.863583 3.378793 46 H 3.383169 1.079579 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400034 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764338 0.000000 33 H 8.372378 3.318445 0.000000 34 H 9.911847 2.561013 1.772583 0.000000 35 H 8.163812 3.051389 4.246991 4.686942 0.000000 36 H 9.900559 2.502252 4.720190 4.512599 1.770709 37 H 8.970832 2.478027 4.895066 4.821554 1.768282 38 H 8.715560 4.021782 2.545517 3.482429 3.454948 39 H 10.417530 4.279220 4.488034 4.651783 3.449021 40 H 13.901894 4.516218 6.118419 4.701561 6.455063 41 H 12.882404 5.766752 6.551515 6.203973 5.486513 42 H 11.966181 4.685984 3.630048 2.540459 6.708433 43 H 6.613989 5.154434 4.596493 5.166913 5.905077 44 H 11.435210 6.842524 4.767328 5.174757 7.103099 45 H 4.570224 6.834372 5.857787 6.893484 6.666051 46 H 4.584428 5.546683 4.583339 6.002910 3.685553 47 H 2.667837 8.937475 7.673736 8.976899 8.132713 48 H 2.667356 8.015641 6.771128 8.334040 5.953179 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935832 4.793016 0.000000 39 H 3.063021 4.609916 2.380273 0.000000 40 H 4.976338 6.180874 5.966167 4.938723 0.000000 41 H 4.437156 6.202116 4.704958 2.493162 4.286208 42 H 6.206785 6.988931 4.556945 5.337472 4.234661 43 H 6.830251 5.665613 6.565834 8.234527 9.341562 44 H 7.102231 8.264602 3.738046 4.568020 6.585552 45 H 7.990432 6.770970 7.381339 9.192147 11.158484 46 H 5.410942 4.801543 4.454128 5.926713 9.462267 47 H 9.691110 8.522437 8.767297 10.625007 13.251760 48 H 7.718631 7.074531 6.512812 7.983289 11.878985 41 42 43 44 45 41 H 0.000000 42 H 6.127759 0.000000 43 H 10.392976 7.469441 0.000000 44 H 5.467088 4.156406 9.292243 0.000000 45 H 11.550025 9.157052 2.243620 10.206137 0.000000 46 H 8.379791 8.124901 4.776830 7.802203 4.282163 47 H 13.082072 11.137186 4.688184 11.499462 2.448149 48 H 10.403675 10.326742 6.323734 9.446054 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901097 0.0620183 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3313575370 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2915420581 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1874. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2428 927. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1473. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 1295 811. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000698 -0.000003389 -0.000002060 2 9 0.000000340 -0.000003261 -0.000000941 3 9 0.000000197 0.000000050 -0.000000465 4 8 -0.000000159 0.000001146 0.000000699 5 7 -0.000000419 -0.000001277 0.000003176 6 7 0.000000271 0.000000138 -0.000001472 7 7 -0.000000834 -0.000000462 0.000003580 8 7 -0.000000995 -0.000002374 0.000005309 9 7 -0.000000346 0.000004876 0.000000341 10 6 0.000000103 -0.000000197 -0.000000145 11 6 0.000000382 -0.000000598 -0.000001817 12 6 -0.000000190 -0.000001674 0.000001381 13 6 -0.000000064 -0.000000232 -0.000000186 14 6 0.000000610 0.000000964 -0.000003186 15 6 0.000000387 -0.000000995 -0.000001644 16 6 0.000000140 -0.000001843 -0.000000392 17 6 -0.000000122 0.000001418 0.000000157 18 6 0.000000185 -0.000000810 -0.000001379 19 6 0.000000558 -0.000001657 -0.000000465 20 6 -0.000000081 0.000001538 0.000000016 21 6 -0.000000911 -0.000002969 0.000003575 22 6 0.000000540 -0.000002349 -0.000001533 23 6 -0.000000149 -0.000000006 -0.000000682 24 6 0.000000378 0.000000513 -0.000000878 25 6 -0.000000869 -0.000000433 0.000005398 26 6 0.000000228 -0.000000255 -0.000000910 27 6 0.000000012 0.000002335 -0.000000803 28 6 0.000000079 0.000000863 -0.000000491 29 6 -0.000000271 0.000003413 -0.000000303 30 6 -0.000000117 0.000002809 -0.000000424 31 6 -0.000000358 0.000003654 0.000000149 32 1 0.000000639 -0.000001766 -0.000002435 33 1 -0.000000244 -0.000001626 0.000001688 34 1 0.000000049 -0.000003142 0.000000754 35 1 0.000000414 0.000002195 -0.000002583 36 1 0.000000618 0.000001364 -0.000003150 37 1 0.000000876 0.000000751 -0.000004402 38 1 -0.000000554 0.000001459 0.000001926 39 1 -0.000000287 0.000002618 0.000000494 40 1 0.000000336 -0.000002896 -0.000001027 41 1 -0.000000229 0.000002787 0.000000224 42 1 -0.000000291 -0.000004115 0.000002997 43 1 0.000000591 -0.000003418 -0.000001690 44 1 -0.000001320 0.000000455 0.000006153 45 1 0.000000404 -0.000001601 -0.000001416 46 1 -0.000000045 0.000002834 -0.000000529 47 1 0.000000157 0.000000338 -0.000000687 48 1 -0.000000338 0.000004829 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006153 RMS 0.000001820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000065 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= -4.09D-12 DEPred=-1.86D-11 R= 2.20D-01 Trust test= 2.20D-01 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-5.46871983D-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= 1.41320464D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004167 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 -0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 -0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 -0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 0.00000 0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 -0.00000 0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 0.00000 0.00000 0.00000 0.00000 2.64378 R48 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 -0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 0.00000 0.00000 0.00000 0.00000 1.56033 A2 1.86440 -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 0.000278 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.941507D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563775 2.599344 2 9 0 -3.557639 -0.956625 1.729429 3 9 0 -6.923133 -0.957272 -1.513398 4 8 0 -0.782906 0.324094 -1.209764 5 7 0 -2.191446 1.985873 0.816350 6 7 0 1.565467 -1.040962 0.233163 7 7 0 -1.983734 2.729472 -0.291354 8 7 0 -3.807505 3.454268 0.812079 9 7 0 8.668240 0.759149 -1.745501 10 6 0 -1.504159 -0.181152 -0.113052 11 6 0 -0.862871 -1.542495 0.272649 12 6 0 -1.381599 0.814053 1.060324 13 6 0 -2.968663 -0.393861 -0.487144 14 6 0 -0.774668 -2.470206 -0.935778 15 6 0 0.493708 -1.360425 0.886703 16 6 0 -3.929640 -0.773783 0.442630 17 6 0 -3.407239 -0.212301 -1.795935 18 6 0 2.658687 -0.932242 1.061393 19 6 0 -5.260512 -0.969855 0.133251 20 6 0 -4.733916 -0.398494 -2.159669 21 6 0 -3.287265 2.421186 1.450477 22 6 0 2.399401 -1.179313 2.382285 23 6 0 -5.637028 -0.774492 -1.183371 24 6 0 3.956222 -0.572928 0.480101 25 6 0 -2.977926 3.597058 -0.246063 26 6 0 5.120883 -0.526470 1.254040 27 6 0 4.038288 -0.268099 -0.882553 28 6 0 6.333157 -0.183545 0.688095 29 6 0 5.245845 0.075440 -1.460248 30 6 0 6.401981 0.119874 -0.675900 31 6 0 7.652169 0.472712 -1.265718 32 1 0 -1.515927 -1.984390 1.025787 33 1 0 -0.339406 1.116155 1.146258 34 1 0 -1.705981 0.376723 1.999347 35 1 0 -0.102073 -2.047180 -1.677554 36 1 0 -1.756504 -2.606804 -1.385851 37 1 0 -0.393720 -3.443800 -0.632942 38 1 0 -1.027713 1.260005 -1.300212 39 1 0 -2.679614 0.076307 -2.539471 40 1 0 -5.971671 -1.260273 0.890819 41 1 0 -5.066805 -0.256776 -3.176833 42 1 0 -3.654536 1.967354 2.355640 43 1 0 3.074137 -1.158218 3.220541 44 1 0 -3.100063 4.356496 -0.999993 45 1 0 5.085371 -0.764283 2.307562 46 1 0 3.139053 -0.304033 -1.478854 47 1 0 7.227465 -0.151306 1.293107 48 1 0 5.300256 0.309956 -2.513437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433554 0.000000 3 F 8.724414 4.673594 0.000000 4 O 4.518224 4.240076 6.279848 0.000000 5 N 4.941081 3.370237 6.039760 2.975002 0.000000 6 N 2.557699 5.337803 8.666823 3.075755 4.859653 7 N 5.851984 4.488658 6.283561 2.841005 1.350219 8 N 7.008549 4.512199 5.880192 4.799379 2.183541 9 N 9.328326 12.825410 15.687285 9.476310 11.225004 10 C 3.786427 2.865812 5.650542 1.406504 2.456043 11 C 2.829498 3.118850 6.345016 2.384973 3.809213 12 C 3.543180 2.884121 6.361622 2.398289 1.445177 13 C 4.970132 2.361524 4.124132 2.411467 2.822464 14 C 3.954056 4.139950 6.358164 2.807712 4.993381 15 C 1.743189 4.157722 7.805931 2.976999 4.291004 16 C 5.210341 1.351913 3.580603 3.719903 3.282787 17 C 6.197074 3.606222 3.605042 2.741978 3.624108 18 C 2.533413 6.252166 9.921767 4.310579 5.665618 19 C 6.521204 2.334039 2.340068 4.850459 4.315336 20 C 7.351729 4.101246 2.350015 4.127340 4.583236 21 C 5.785857 3.400077 5.780836 4.212658 1.338818 22 C 1.710243 5.996844 10.106201 5.028928 5.791927 23 C 7.462530 3.583496 1.340296 4.976956 4.846704 24 C 3.971304 7.626674 11.067165 5.110736 6.667409 25 C 6.971841 4.997466 6.157331 4.056985 2.084032 26 C 4.692076 8.702170 12.365380 6.453565 7.744262 27 C 4.963277 8.061925 11.001168 4.868436 6.839316 28 C 6.063136 9.975463 13.460106 7.382270 8.797253 29 C 6.277401 9.420219 12.212835 6.039073 8.009116 30 C 6.748278 10.302354 13.394787 7.207587 8.919403 31 C 8.171020 11.690753 14.647377 8.436569 10.174547 32 H 2.788264 2.391652 6.061379 3.296074 4.032763 33 H 3.236363 3.872148 7.397184 2.524854 2.072510 34 H 3.184851 2.297675 6.429432 3.339645 2.055364 35 H 4.387103 4.973709 6.909538 2.511036 5.181752 36 H 4.820567 3.958807 5.425061 3.093390 5.111903 37 H 3.909437 4.666607 7.042107 3.831607 5.900306 38 H 5.131309 4.526886 6.302202 0.971618 2.522101 39 H 6.390607 4.478994 4.486488 2.329597 3.891823 40 H 6.939268 2.573523 2.603334 5.817728 4.983284 41 H 8.299053 5.180616 2.589144 4.749586 5.407650 42 H 5.648267 2.991853 5.848642 4.864018 2.123768 43 H 2.442404 6.800332 11.063271 6.058187 6.587245 44 H 7.925006 5.990691 6.566246 4.655480 3.121625 45 H 4.420936 8.664459 12.603220 6.927684 7.920803 46 H 4.892847 7.454170 10.083428 3.981044 6.239058 47 H 6.759888 10.823926 14.448719 8.405736 9.670093 48 H 7.098054 9.902952 12.329526 6.221304 8.367902 6 7 8 9 10 6 N 0.000000 7 N 5.204625 0.000000 8 N 7.029300 2.251452 0.000000 9 N 7.589789 10.929834 13.017262 0.000000 10 C 3.206515 2.955252 4.401994 10.345374 0.000000 11 C 2.479903 4.452430 5.824903 10.010623 1.553470 12 C 3.579172 2.420419 3.594076 10.434315 1.543459 13 C 4.636369 3.280797 4.147256 11.761395 1.526422 14 C 2.980838 5.377153 6.881315 10.012637 2.539450 15 C 1.295314 4.924713 6.456568 8.845568 2.526197 16 C 5.505584 4.074074 4.245918 12.878058 2.557920 17 C 5.434310 3.597800 4.517265 12.114597 2.540626 18 C 1.375832 6.065488 7.817625 6.845012 4.390073 19 C 6.827081 4.960100 4.705837 14.160837 3.846156 20 C 6.769094 4.564896 4.953110 13.458435 3.829780 21 C 6.084186 2.197318 1.321158 12.486422 3.520831 22 C 2.309397 6.452814 7.903246 7.752071 4.739284 23 C 7.345306 5.140041 5.021094 14.398220 4.310249 24 C 2.448621 6.839888 8.752370 5.378741 5.506458 25 C 6.510246 1.320293 1.352131 12.080365 4.057653 26 C 3.734685 7.966491 9.785587 4.820146 6.773430 27 C 2.820812 6.752755 8.847840 4.820412 5.596285 28 C 4.865489 8.866547 10.774139 3.501954 7.878156 29 C 4.202282 7.789545 9.926888 3.501660 6.887911 30 C 5.056264 8.790796 10.842780 2.586243 7.931863 31 C 6.448705 9.944495 12.022107 1.159586 9.251730 32 H 3.318629 4.916726 5.905590 10.905242 2.132782 33 H 3.019178 2.715388 4.195969 9.467176 2.150701 34 H 3.978895 3.295434 3.911175 11.036059 2.194125 35 H 2.728370 5.317763 7.084803 9.208610 2.809906 36 H 4.013547 5.452101 6.765656 10.960579 2.750907 37 H 3.219035 6.383895 7.831051 10.050955 3.485432 38 H 3.790814 2.022647 4.123567 9.719087 1.926988 39 H 5.191966 3.546486 4.890363 11.396072 2.708411 40 H 7.568954 5.763614 5.188131 15.011838 4.704352 41 H 7.498670 5.171943 5.591878 13.846743 4.699460 42 H 6.387747 3.221642 2.148695 13.043387 3.915947 43 H 3.348770 7.282142 8.627440 7.722167 5.747025 44 H 7.240193 2.096561 2.144317 12.328409 4.891199 45 H 4.095046 8.302586 9.955696 5.620064 7.044240 46 H 2.439311 6.070853 8.223617 5.636787 4.841480 47 H 5.828652 9.780367 11.619041 3.483949 8.844174 48 H 4.828814 7.990509 10.192992 3.483507 7.232088 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524379 0.000000 14 C 1.526015 3.890905 3.053866 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166210 3.065172 1.390071 3.838191 4.484123 17 C 3.538681 3.648950 1.392209 3.573295 4.871563 18 C 3.660041 4.401529 5.861305 4.259337 2.213818 19 C 4.436958 4.368954 2.443201 4.849400 5.816467 20 C 4.712738 4.803817 2.431764 4.633092 6.126480 21 C 4.793300 2.523224 3.432255 5.994420 5.377191 22 C 3.901908 4.474041 6.137318 4.769765 2.429245 23 C 5.049990 5.066194 2.783843 5.155511 6.497265 24 C 4.920036 5.545513 6.994402 5.290151 3.574140 25 C 5.581893 3.464105 3.998205 6.491668 6.157276 26 C 6.148231 6.642048 8.275872 6.582623 4.716053 27 C 5.194221 5.858413 7.019226 5.293076 4.109439 28 C 7.334995 7.787888 9.378127 7.641135 5.960172 29 C 6.552637 7.128944 8.285247 6.557587 5.491146 30 C 7.512742 8.005028 9.386614 7.634156 6.288140 31 C 8.884455 9.334664 10.684531 8.932033 7.696549 32 H 1.090399 2.801878 2.632334 2.152491 2.108865 33 H 2.847038 1.088493 3.444001 4.169690 2.625814 34 H 2.715827 1.085470 2.893234 4.193722 3.015674 35 H 2.153326 4.161708 3.516799 1.086999 2.720662 36 H 2.163783 4.222155 2.678455 1.088682 3.432408 37 H 2.157582 4.687469 3.994210 1.088447 2.727142 38 H 3.217930 2.428217 2.676498 3.756504 3.736841 39 H 3.718749 3.897132 2.125242 3.561655 4.885985 40 H 5.153797 5.039874 3.415774 5.639968 6.466157 41 H 5.587939 5.716722 3.414003 5.323912 6.974932 42 H 4.944824 2.859054 3.758614 6.230490 5.517230 43 H 4.933333 5.330101 7.130681 5.814602 3.485154 44 H 6.436050 4.443752 4.779768 7.212174 7.011277 45 H 6.334672 6.772625 8.533174 6.911547 4.843304 46 H 4.540589 5.304134 6.188357 4.506046 3.702658 47 H 8.272259 8.666146 10.353219 8.624346 6.853511 48 H 7.012702 7.594279 8.542614 6.864620 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619216 6.743745 0.000000 19 C 1.380356 2.780336 7.973492 0.000000 20 C 2.749484 1.388180 8.081504 2.420999 0.000000 21 C 3.411191 4.181966 6.837485 4.138593 4.803806 22 C 6.632003 7.218705 1.368586 7.986006 8.492540 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888508 7.715630 1.466494 9.231796 9.083904 25 C 4.525960 4.134929 7.348156 5.119646 4.765483 26 C 9.090187 9.062555 2.502833 10.451130 10.430093 27 C 8.093189 7.501550 2.474533 9.380406 8.865641 28 C 10.282685 10.052190 3.768504 11.633542 11.429613 29 C 9.409125 8.664371 3.750664 10.677800 10.015459 30 C 10.430346 9.878543 4.258801 11.741209 11.246265 31 C 11.773296 11.093281 5.685438 13.068108 12.448825 32 H 2.762544 3.831380 4.305309 3.980932 4.797671 33 H 4.117856 4.453414 3.632037 5.440120 5.703949 34 H 2.948167 4.200642 4.652254 4.234416 5.202573 35 H 4.557081 3.782184 4.045580 5.572175 4.940098 36 H 3.380212 2.937131 5.318560 4.155159 3.786873 37 H 4.559449 4.569073 4.300684 5.512996 5.517435 38 H 3.949047 2.841755 4.896190 4.994365 4.150328 39 H 3.343374 1.079620 6.517734 3.859914 2.142392 40 H 2.146495 3.859172 8.638275 1.078888 3.402966 41 H 3.828963 2.159402 8.837536 3.391557 1.079594 42 H 3.353971 4.695490 7.066790 4.018130 5.210596 43 H 7.544367 8.250335 2.210335 8.890063 9.512599 44 H 5.393434 4.647773 8.085992 5.858481 5.159870 45 H 9.205894 9.448163 2.733119 10.573892 10.793903 46 H 7.340244 6.554609 2.660499 8.578747 7.902916 47 H 11.206773 11.074422 4.640828 12.568407 12.452204 48 H 9.752118 8.752601 4.615231 10.962331 10.065370 21 22 23 24 25 21 C 0.000000 22 C 6.794853 0.000000 23 C 4.761397 8.801249 0.000000 24 C 7.897750 2.531738 9.738492 0.000000 25 C 2.087250 7.657517 5.201906 8.123947 0.000000 26 C 8.912026 3.017550 11.033365 1.399133 9.211107 27 C 8.144876 3.765027 9.693228 1.398743 8.035659 28 C 9.995917 4.397302 12.130001 2.417581 10.092664 29 C 9.316051 4.943855 10.919522 2.418359 9.028092 30 C 10.183270 5.202022 12.082846 2.792499 10.012903 31 C 11.438771 6.605202 13.347849 4.219155 11.126552 32 H 4.767295 4.221141 4.829876 5.677536 5.908266 33 H 3.238136 3.781270 6.088228 4.663603 3.880106 34 H 2.642261 4.407045 5.187304 5.938896 4.126774 35 H 6.316353 4.846943 5.700849 4.826868 6.494391 36 H 5.972325 5.788621 4.296142 6.344578 6.424866 37 H 6.863767 4.692656 5.909353 5.329425 7.510092 38 H 3.744356 5.590722 5.039704 5.600783 3.221238 39 H 4.667695 7.183082 3.362910 7.319402 4.212410 40 H 4.590468 8.503286 2.156440 9.960131 5.817962 41 H 5.634735 9.354095 2.137071 9.741054 5.273032 42 H 1.077113 6.822930 4.896182 8.239801 3.143660 43 H 7.510838 1.076284 9.768628 2.937796 8.441413 44 H 3.128142 8.504651 5.726855 8.733903 1.077067 45 H 8.999046 2.718873 11.276372 2.156666 9.516252 46 H 7.570030 4.027604 8.793648 2.139527 7.359057 47 H 10.825988 5.055028 13.115505 3.397024 10.980404 48 H 9.690997 5.882260 11.071102 3.398115 9.190991 26 27 28 29 30 26 C 0.000000 27 C 2.409107 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446643 1.426657 32 H 6.798887 6.118555 8.060098 7.492985 8.367612 33 H 5.703033 5.019605 6.813386 6.250759 7.054015 34 H 6.926565 6.458929 8.164619 7.770936 8.541777 35 H 6.179487 4.575997 7.105041 5.757861 6.928359 36 H 7.654754 6.269168 8.695749 7.498857 8.631320 37 H 6.517849 5.458029 7.591131 6.698819 7.673537 38 H 6.893543 5.307910 7.760129 6.386418 7.542548 39 H 8.694931 6.927785 9.576781 7.998601 9.270931 40 H 11.122731 10.214135 12.353511 11.538818 12.548573 41 H 11.112801 9.389705 12.037531 10.459817 11.744343 42 H 9.189160 8.640758 10.351864 9.866971 10.664753 43 H 2.907817 4.307816 4.240811 5.305470 5.281128 44 H 9.823847 8.506276 10.604115 9.391137 10.408787 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141610 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372390 3.318448 0.000000 34 H 9.911853 2.561015 1.772582 0.000000 35 H 8.163806 3.051389 4.246990 4.686942 0.000000 36 H 9.900555 2.502254 4.720187 4.512600 1.770709 37 H 8.970831 2.478025 4.895068 4.821553 1.768282 38 H 8.715583 4.021781 2.545520 3.482430 3.454949 39 H 10.417549 4.279218 4.488035 4.651783 3.449032 40 H 13.901903 4.516218 6.118421 4.701564 6.455071 41 H 12.882423 5.766749 6.551515 6.203974 5.486524 42 H 11.966193 4.685983 3.630046 2.540457 6.708437 43 H 6.613987 5.154435 4.596488 5.166903 5.905074 44 H 11.435248 6.842522 4.767329 5.174756 7.103105 45 H 4.570223 6.834379 5.857720 6.893428 6.666074 46 H 4.584427 5.546680 4.583429 6.002971 3.685504 47 H 2.667837 8.937480 7.673692 8.976861 8.132729 48 H 2.667356 8.015640 6.771197 8.334089 5.953146 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935821 4.793014 0.000000 39 H 3.063015 4.609916 2.380269 0.000000 40 H 4.976345 6.180872 5.966166 4.938722 0.000000 41 H 4.437155 6.202115 4.704954 2.493162 4.286208 42 H 6.206787 6.988929 4.556950 5.337475 4.234665 43 H 6.830252 5.665620 6.565835 8.234528 9.341556 44 H 7.102225 8.264602 3.738051 4.568018 6.585545 45 H 7.990459 6.771027 7.381299 9.192133 11.158465 46 H 5.410904 4.801478 4.454220 5.926758 9.462296 47 H 9.691129 8.522478 8.767272 10.625002 13.251748 48 H 7.718601 7.074483 6.512888 7.983333 11.879012 41 42 43 44 45 41 H 0.000000 42 H 6.127765 0.000000 43 H 10.392975 7.469424 0.000000 44 H 5.467082 4.156406 9.292240 0.000000 45 H 11.550014 9.156972 2.243608 10.206058 0.000000 46 H 8.379825 8.124986 4.776835 7.802334 4.282164 47 H 13.082070 11.137129 4.688177 11.499409 2.448148 48 H 10.403713 10.326819 6.323737 9.446183 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901104 0.0620181 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3308624081 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2910469337 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1457. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3158 633. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1664. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3633 238. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 -0.000003122 -0.000001976 2 9 0.000000455 -0.000003376 -0.000000710 3 9 0.000000022 0.000000042 -0.000000595 4 8 -0.000000294 0.000001621 0.000000566 5 7 -0.000000608 -0.000002169 0.000002755 6 7 0.000000307 0.000000112 -0.000001314 7 7 -0.000000825 0.000000105 0.000004321 8 7 -0.000000874 -0.000001949 0.000004810 9 7 -0.000000447 0.000004673 0.000000408 10 6 -0.000000077 -0.000000372 0.000000197 11 6 0.000000484 -0.000000625 -0.000001875 12 6 -0.000000140 -0.000001945 0.000001293 13 6 0.000000147 -0.000000167 -0.000000072 14 6 0.000000570 0.000001074 -0.000002990 15 6 0.000000485 -0.000001099 -0.000001802 16 6 0.000000319 -0.000001574 -0.000000717 17 6 -0.000000130 0.000001419 0.000000145 18 6 0.000000479 -0.000000517 -0.000001307 19 6 -0.000000043 -0.000001694 -0.000000927 20 6 -0.000000135 0.000001515 0.000000025 21 6 -0.000000248 -0.000002772 0.000003720 22 6 0.000000495 -0.000002651 -0.000001771 23 6 0.000000327 -0.000000054 -0.000000113 24 6 -0.000000030 0.000000437 -0.000001089 25 6 -0.000001280 -0.000000611 0.000004969 26 6 0.000000241 -0.000000194 -0.000001137 27 6 -0.000000071 0.000002293 -0.000000363 28 6 0.000000095 0.000000883 -0.000000869 29 6 -0.000000078 0.000003437 -0.000000155 30 6 -0.000000120 0.000002607 -0.000000128 31 6 -0.000000202 0.000004042 0.000000024 32 1 0.000000613 -0.000001838 -0.000002317 33 1 -0.000000241 -0.000001633 0.000001607 34 1 0.000000037 -0.000003164 0.000000813 35 1 0.000000394 0.000002201 -0.000002588 36 1 0.000000559 0.000001317 -0.000003218 37 1 0.000000910 0.000000698 -0.000004436 38 1 -0.000000445 0.000001407 0.000001875 39 1 -0.000000261 0.000002612 0.000000446 40 1 0.000000483 -0.000002875 -0.000001009 41 1 -0.000000243 0.000002787 0.000000252 42 1 -0.000000466 -0.000004246 0.000003157 43 1 0.000000582 -0.000003428 -0.000001675 44 1 -0.000001383 0.000000436 0.000006263 45 1 0.000000382 -0.000001676 -0.000001253 46 1 -0.000000101 0.000002872 -0.000000574 47 1 0.000000100 0.000000302 -0.000000733 48 1 -0.000000340 0.000004857 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006263 RMS 0.000001821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000067 Search for a local minimum. Step number 127 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 DE= 1.36D-11 DEPred=-1.94D-11 R=-7.03D-01 Trust test=-7.03D-01 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-5.90461516D-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= 1.41320465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004449 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 -0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 -0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 -0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 -0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 -0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 -0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 -0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 -0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 -0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 0.00000 0.00000 0.00000 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0.00000 2.10740 A59 2.25156 -0.00000 0.00000 -0.00000 -0.00000 2.25156 A60 2.06724 0.00000 0.00000 0.00000 0.00000 2.06724 A61 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A62 2.13285 0.00000 0.00000 0.00000 0.00000 2.13285 A63 2.12396 0.00000 0.00000 0.00000 0.00000 2.12396 A64 2.08457 0.00000 0.00000 -0.00000 -0.00000 2.08456 A65 2.07466 -0.00000 0.00000 0.00000 0.00000 2.07466 A66 2.00363 -0.00000 0.00000 -0.00000 -0.00000 2.00363 A67 2.12317 0.00000 0.00000 0.00000 0.00000 2.12317 A68 2.15637 0.00000 0.00000 -0.00000 -0.00000 2.15637 A69 2.10857 0.00000 0.00000 -0.00000 -0.00000 2.10857 A70 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A71 2.07486 -0.00000 0.00000 0.00000 0.00000 2.07486 A72 2.10908 0.00000 0.00000 -0.00000 -0.00000 2.10908 A73 2.07370 0.00000 0.00000 -0.00000 -0.00000 2.07370 A74 2.10040 -0.00000 0.00000 0.00000 0.00000 2.10040 A75 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A76 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A77 2.09308 -0.00000 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D84 -0.00559 -0.00000 0.00000 -0.00000 -0.00000 -0.00559 D85 0.00358 -0.00000 0.00000 -0.00000 -0.00000 0.00358 D86 -3.13963 -0.00000 0.00000 0.00001 0.00001 -3.13962 D87 -3.13977 -0.00000 0.00000 -0.00001 -0.00001 -3.13977 D88 0.00020 0.00000 0.00000 0.00001 0.00001 0.00021 D89 -3.07212 0.00000 0.00000 0.00007 0.00007 -3.07205 D90 0.06916 0.00000 0.00000 0.00007 0.00007 0.06923 D91 0.07129 0.00000 0.00000 0.00007 0.00007 0.07137 D92 -3.07060 0.00000 0.00000 0.00007 0.00007 -3.07053 D93 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D94 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D95 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D96 3.13805 0.00000 0.00000 0.00000 0.00000 3.13806 D97 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D98 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D99 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D100 3.14057 -0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13968 -0.00000 0.00000 0.00000 0.00000 -3.13968 D102 0.00713 0.00000 0.00000 0.00001 0.00001 0.00714 D103 0.00222 -0.00000 0.00000 0.00000 0.00000 0.00222 D104 -3.13416 0.00000 0.00000 0.00001 0.00001 -3.13415 D105 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D106 0.00050 0.00000 0.00000 -0.00000 -0.00000 0.00050 D107 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D108 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D109 -0.00166 0.00000 0.00000 -0.00000 -0.00000 -0.00167 D110 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D111 3.13478 0.00000 0.00000 -0.00001 -0.00001 3.13478 D112 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D113 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D114 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D115 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D120 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D122 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000296 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.186439D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747130 -1.563768 2.599358 2 9 0 -3.557642 -0.956613 1.729434 3 9 0 -6.923129 -0.957281 -1.513401 4 8 0 -0.782902 0.324082 -1.209762 5 7 0 -2.191443 1.985876 0.816333 6 7 0 1.565466 -1.040962 0.233175 7 7 0 -1.983721 2.729469 -0.291373 8 7 0 -3.807498 3.454277 0.812043 9 7 0 8.668225 0.759170 -1.745510 10 6 0 -1.504157 -0.181156 -0.113048 11 6 0 -0.862872 -1.542497 0.272665 12 6 0 -1.381599 0.814057 1.060320 13 6 0 -2.968660 -0.393867 -0.487142 14 6 0 -0.774671 -2.470219 -0.935753 15 6 0 0.493708 -1.360424 0.886717 16 6 0 -3.929640 -0.773779 0.442633 17 6 0 -3.407232 -0.212317 -1.795936 18 6 0 2.658687 -0.932243 1.061402 19 6 0 -5.260512 -0.969853 0.133252 20 6 0 -4.733909 -0.398511 -2.159671 21 6 0 -3.287263 2.421199 1.450452 22 6 0 2.399404 -1.179312 2.382295 23 6 0 -5.637024 -0.774500 -1.183372 24 6 0 3.956220 -0.572928 0.480106 25 6 0 -2.977912 3.597057 -0.246096 26 6 0 5.120898 -0.526550 1.254022 27 6 0 4.038264 -0.268015 -0.882530 28 6 0 6.333168 -0.183618 0.688074 29 6 0 5.245818 0.075530 -1.460229 30 6 0 6.401971 0.119887 -0.675902 31 6 0 7.652156 0.472732 -1.265724 32 1 0 -1.515928 -1.984384 1.025807 33 1 0 -0.339406 1.116158 1.146254 34 1 0 -1.705985 0.376735 1.999346 35 1 0 -0.102081 -2.047197 -1.677536 36 1 0 -1.756508 -2.606826 -1.385821 37 1 0 -0.393717 -3.443809 -0.632910 38 1 0 -1.027706 1.259994 -1.300215 39 1 0 -2.679606 0.076285 -2.539473 40 1 0 -5.971672 -1.260264 0.890822 41 1 0 -5.066796 -0.256801 -3.176837 42 1 0 -3.654543 1.967373 2.355615 43 1 0 3.074141 -1.158210 3.220550 44 1 0 -3.100044 4.356491 -1.000031 45 1 0 5.085402 -0.764435 2.307529 46 1 0 3.139016 -0.303890 -1.478815 47 1 0 7.227490 -0.151441 1.293069 48 1 0 5.300213 0.310113 -2.513405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433561 0.000000 3 F 8.724419 4.673594 0.000000 4 O 4.518226 4.240075 6.279847 0.000000 5 N 4.941089 3.370237 6.039759 2.974998 0.000000 6 N 2.557699 5.337803 8.666820 3.075750 4.859649 7 N 5.851988 4.488663 6.283568 2.841003 1.350219 8 N 7.008559 4.512204 5.880195 4.799375 2.183541 9 N 9.328326 12.825404 15.687269 9.476293 11.224983 10 C 3.786430 2.865811 5.650541 1.406505 2.456042 11 C 2.829498 3.118850 6.345016 2.384974 3.809212 12 C 3.543187 2.884120 6.361622 2.398288 1.445178 13 C 4.970136 2.361524 4.124132 2.411467 2.822462 14 C 3.954054 4.139946 6.358160 2.807716 4.993379 15 C 1.743190 4.157724 7.805931 2.976998 4.291004 16 C 5.210347 1.351913 3.580603 3.719902 3.282785 17 C 6.197077 3.606222 3.605042 2.741977 3.624107 18 C 2.533413 6.252168 9.921766 4.310577 5.665619 19 C 6.521210 2.334039 2.340068 4.850459 4.315336 20 C 7.351732 4.101246 2.350015 4.127339 4.583235 21 C 5.785868 3.400081 5.780836 4.212655 1.338818 22 C 1.710243 5.996850 10.106204 5.028930 5.791936 23 C 7.462534 3.583495 1.340296 4.976955 4.846703 24 C 3.971303 7.626673 11.067160 5.110729 6.667404 25 C 6.971848 4.997471 6.157336 4.056980 2.084033 26 C 4.692078 8.702185 12.365385 6.453577 7.744300 27 C 4.963274 8.061905 11.001147 4.868398 6.839256 28 C 6.063138 9.975473 13.460106 7.382275 8.797281 29 C 6.277399 9.420200 12.212812 6.039037 8.009057 30 C 6.748278 10.302349 13.394775 7.207572 8.919386 31 C 8.171020 11.690747 14.647362 8.436553 10.174527 32 H 2.788263 2.391652 6.061381 3.296075 4.032762 33 H 3.236368 3.872147 7.397183 2.524853 2.072510 34 H 3.184862 2.297674 6.429431 3.339645 2.055364 35 H 4.387105 4.973703 6.909526 2.511035 5.181747 36 H 4.820563 3.958800 5.425057 3.093401 5.111904 37 H 3.909430 4.666608 7.042109 3.831608 5.900306 38 H 5.131310 4.526886 6.302204 0.971618 2.522096 39 H 6.390608 4.478994 4.486488 2.329597 3.891822 40 H 6.939273 2.573522 2.603336 5.817727 4.983283 41 H 8.299056 5.180615 2.589143 4.749585 5.407649 42 H 5.648282 2.991854 5.848636 4.864015 2.123768 43 H 2.442404 6.800339 11.063276 6.058187 6.587253 44 H 7.925012 5.990697 6.566254 4.655476 3.121626 45 H 4.420939 8.664487 12.603234 6.927712 7.920880 46 H 4.892842 7.454135 10.083396 3.980976 6.238952 47 H 6.759891 10.823945 14.448725 8.405751 9.670145 48 H 7.098051 9.902922 12.329492 6.221251 8.367810 6 7 8 9 10 6 N 0.000000 7 N 5.204617 0.000000 8 N 7.029296 2.251451 0.000000 9 N 7.589787 10.929801 13.017232 0.000000 10 C 3.206512 2.955253 4.401993 10.345362 0.000000 11 C 2.479903 4.452431 5.824903 10.010620 1.553470 12 C 3.579170 2.420420 3.594077 10.434302 1.543458 13 C 4.636366 3.280801 4.147257 11.761381 1.526421 14 C 2.980840 5.377155 6.881314 10.012639 2.539449 15 C 1.295314 4.924711 6.456569 8.845566 2.526196 16 C 5.505583 4.074078 4.245921 12.878047 2.557919 17 C 5.434305 3.597805 4.517264 12.114578 2.540626 18 C 1.375832 6.065484 7.817626 6.845011 4.390073 19 C 6.827080 4.960106 4.705840 14.160826 3.846155 20 C 6.769090 4.564902 4.953110 13.458416 3.829779 21 C 6.084184 2.197317 1.321159 12.486401 3.520831 22 C 2.309396 6.452818 7.903256 7.752072 4.739287 23 C 7.345302 5.140047 5.021096 14.398205 4.310248 24 C 2.448619 6.839876 8.752363 5.378741 5.506453 25 C 6.510239 1.320293 1.352130 12.080330 4.057653 26 C 3.734682 7.966525 9.785630 4.820146 6.773443 27 C 2.820812 6.752680 8.847769 4.820413 5.596256 28 C 4.865486 8.866569 10.774170 3.501953 7.878164 29 C 4.202280 7.789470 9.926815 3.501660 6.887883 30 C 5.056261 8.790769 10.842758 2.586243 7.931853 31 C 6.448702 9.944463 12.022079 1.159586 9.251718 32 H 3.318629 4.916728 5.905592 10.905240 2.132783 33 H 3.019175 2.715386 4.195969 9.467162 2.150700 34 H 3.978897 3.295434 3.911177 11.036052 2.194125 35 H 2.728377 5.317759 7.084796 9.208615 2.809902 36 H 4.013551 5.452109 6.765658 10.960583 2.750910 37 H 3.219033 6.383896 7.831052 10.050956 3.485432 38 H 3.790807 2.022643 4.123561 9.719063 1.926989 39 H 5.191960 3.546491 4.890361 11.396051 2.708411 40 H 7.568952 5.763619 5.188136 15.011827 4.704351 41 H 7.498665 5.171949 5.591877 13.846722 4.699460 42 H 6.387748 3.221642 2.148695 13.043373 3.915946 43 H 3.348770 7.282144 8.627450 7.722168 5.747027 44 H 7.240184 2.096561 2.144317 12.328366 4.891199 45 H 4.095041 8.302660 9.955785 5.620065 7.044267 46 H 2.439312 6.070727 8.223496 5.636788 4.841429 47 H 5.828648 9.780415 11.619102 3.483948 8.844190 48 H 4.828813 7.990395 10.192878 3.483507 7.232047 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053864 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166209 3.065171 1.390071 3.838188 4.484124 17 C 3.538681 3.648950 1.392209 3.573292 4.871562 18 C 3.660040 4.401531 5.861304 4.259337 2.213818 19 C 4.436958 4.368954 2.443202 4.849396 5.816468 20 C 4.712737 4.803816 2.431764 4.633089 6.126478 21 C 4.793301 2.523224 3.432254 5.994419 5.377193 22 C 3.901908 4.474049 6.137321 4.769763 2.429245 23 C 5.049990 5.066193 2.783843 5.155507 6.497265 24 C 4.920034 5.545510 6.994397 5.290151 3.574139 25 C 5.581893 3.464106 3.998207 6.491667 6.157274 26 C 6.148228 6.642079 8.275881 6.582606 4.716052 27 C 5.194219 5.858367 7.019200 5.293098 4.109437 28 C 7.334992 7.787911 9.378131 7.641121 5.960170 29 C 6.552634 7.128902 8.285220 6.557606 5.491144 30 C 7.512739 8.005018 9.386603 7.634158 6.288138 31 C 8.884451 9.334651 10.684518 8.932035 7.696547 32 H 1.090399 2.801876 2.632336 2.152491 2.108864 33 H 2.847037 1.088493 3.444000 4.169689 2.625813 34 H 2.715828 1.085470 2.893233 4.193722 3.015678 35 H 2.153325 4.161706 3.516791 1.086999 2.720665 36 H 2.163783 4.222156 2.678456 1.088682 3.432408 37 H 2.157582 4.687468 3.994212 1.088447 2.727139 38 H 3.217931 2.428215 2.676499 3.756508 3.736838 39 H 3.718749 3.897132 2.125242 3.561654 4.885983 40 H 5.153796 5.039872 3.415773 5.639964 6.466157 41 H 5.587939 5.716722 3.414003 5.323910 6.974931 42 H 4.944825 2.859056 3.758611 6.230489 5.517234 43 H 4.933333 5.330107 7.130684 5.814601 3.485154 44 H 6.436051 4.443753 4.779771 7.212174 7.011275 45 H 6.334667 6.772685 8.533196 6.911515 4.843301 46 H 4.540587 5.304052 6.188313 4.506090 3.702656 47 H 8.272255 8.666185 10.353231 8.624323 6.853508 48 H 7.012699 7.594213 8.542575 6.864651 6.119968 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619217 6.743742 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749483 1.388180 8.081501 2.420999 0.000000 21 C 3.411192 4.181965 6.837488 4.138594 4.803804 22 C 6.632008 7.218706 1.368586 7.986011 8.492541 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888506 7.715623 1.466493 9.231793 9.083897 25 C 4.525963 4.134930 7.348154 5.119652 4.765486 26 C 9.090198 9.062560 2.502832 10.451139 10.430096 27 C 8.093167 7.501522 2.474532 9.380386 8.865616 28 C 10.282692 10.052190 3.768504 11.633547 11.429612 29 C 9.409103 8.664342 3.750663 10.677779 10.015432 30 C 10.430338 9.878528 4.258800 11.741200 11.246250 31 C 11.773286 11.093263 5.685437 13.068098 12.448808 32 H 2.762546 3.831382 4.305308 3.980935 4.797673 33 H 4.117854 4.453413 3.632039 5.440119 5.703948 34 H 2.948165 4.200642 4.652260 4.234415 5.202572 35 H 4.557073 3.782173 4.045584 5.572166 4.940086 36 H 3.380207 2.937134 5.318561 4.155154 3.786873 37 H 4.559451 4.569075 4.300679 5.512999 5.517436 38 H 3.949047 2.841758 4.896185 4.994367 4.150331 39 H 3.343374 1.079620 6.517730 3.859915 2.142392 40 H 2.146494 3.859172 8.638275 1.078888 3.402966 41 H 3.828962 2.159402 8.837533 3.391557 1.079593 42 H 3.353967 4.695486 7.066798 4.018125 5.210590 43 H 7.544372 8.250336 2.210335 8.890069 9.512600 44 H 5.393438 4.647777 8.085987 5.858489 5.159876 45 H 9.205916 9.448180 2.733118 10.573912 10.793917 46 H 7.340208 6.554565 2.660497 8.578714 7.902877 47 H 11.206787 11.074429 4.640827 12.568419 12.452209 48 H 9.752085 8.752559 4.615230 10.962300 10.065331 21 22 23 24 25 21 C 0.000000 22 C 6.794864 0.000000 23 C 4.761397 8.801251 0.000000 24 C 7.897746 2.531739 9.738486 0.000000 25 C 2.087251 7.657523 5.201911 8.123935 0.000000 26 C 8.912068 3.017553 11.033370 1.399133 9.211146 27 C 8.144816 3.765025 9.693206 1.398743 8.035581 28 C 9.995948 4.397305 12.130002 2.417581 10.092690 29 C 9.315990 4.943854 10.919498 2.418359 9.028012 30 C 10.183254 5.202022 12.082833 2.792499 10.012875 31 C 11.438750 6.605202 13.347834 4.219155 11.126518 32 H 4.767296 4.221140 4.829879 5.677534 5.908267 33 H 3.238136 3.781277 6.088227 4.663600 3.880105 34 H 2.642263 4.407057 5.187302 5.938898 4.126776 35 H 6.316348 4.846946 5.700837 4.826872 6.494385 36 H 5.972326 5.788618 4.296138 6.344579 6.424870 37 H 6.863768 4.692647 5.909355 5.329420 7.510092 38 H 3.744351 5.590722 5.039706 5.600773 3.221232 39 H 4.667694 7.183081 3.362910 7.319393 4.212410 40 H 4.590469 8.503291 2.156441 9.960128 5.817967 41 H 5.634733 9.354096 2.137071 9.741046 5.273035 42 H 1.077113 6.822947 4.896175 8.239803 3.143660 43 H 7.510850 1.076284 9.768632 2.937797 8.441418 44 H 3.128142 8.504655 5.726862 8.733889 1.077067 45 H 8.999130 2.718878 11.276387 2.156665 9.516336 46 H 7.569925 4.027600 8.793613 2.139527 7.358926 47 H 10.826046 5.055032 13.115513 3.397024 10.980460 48 H 9.690902 5.882258 11.071067 3.398115 9.190867 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446643 1.426657 32 H 6.798883 6.118556 8.060095 7.492985 8.367610 33 H 5.703071 5.019552 6.813412 6.250710 7.054004 34 H 6.926598 6.458894 8.164644 7.770903 8.541773 35 H 6.179475 4.576023 7.105032 5.757883 6.928364 36 H 7.654740 6.269189 8.695737 7.498876 8.631323 37 H 6.517814 5.458062 7.591102 6.698848 7.673536 38 H 6.893561 5.307855 7.760140 6.386364 7.542527 39 H 8.694933 6.927754 9.576779 7.998569 9.270914 40 H 11.122740 10.214116 12.353516 11.538798 12.548565 41 H 11.112803 9.389680 12.037528 10.459789 11.744326 42 H 9.189206 8.640707 10.351899 9.866922 10.664744 43 H 2.907824 4.307813 4.240816 5.305467 5.281129 44 H 9.823885 8.506192 10.604139 9.391049 10.408754 45 H 1.080614 3.394026 2.125301 3.863583 3.378793 46 H 3.383169 1.079579 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141610 3.400034 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764338 0.000000 33 H 8.372377 3.318444 0.000000 34 H 9.911846 2.561013 1.772583 0.000000 35 H 8.163812 3.051389 4.246991 4.686942 0.000000 36 H 9.900559 2.502252 4.720190 4.512599 1.770709 37 H 8.970832 2.478028 4.895066 4.821554 1.768281 38 H 8.715559 4.021782 2.545517 3.482429 3.454948 39 H 10.417528 4.279220 4.488034 4.651783 3.449020 40 H 13.901894 4.516218 6.118419 4.701561 6.455062 41 H 12.882403 5.766752 6.551515 6.203973 5.486512 42 H 11.966181 4.685984 3.630048 2.540459 6.708432 43 H 6.613989 5.154434 4.596494 5.166914 5.905077 44 H 11.435207 6.842524 4.767328 5.174757 7.103099 45 H 4.570224 6.834372 5.857792 6.893488 6.666049 46 H 4.584428 5.546683 4.583333 6.002907 3.685556 47 H 2.667837 8.937475 7.673739 8.976902 8.132712 48 H 2.667356 8.015642 6.771123 8.334036 5.953181 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935832 4.793016 0.000000 39 H 3.063022 4.609916 2.380273 0.000000 40 H 4.976338 6.180874 5.966167 4.938723 0.000000 41 H 4.437156 6.202116 4.704958 2.493162 4.286208 42 H 6.206784 6.988931 4.556945 5.337471 4.234660 43 H 6.830250 5.665612 6.565834 8.234527 9.341562 44 H 7.102232 8.264602 3.738046 4.568020 6.585553 45 H 7.990431 6.770966 7.381342 9.192148 11.158485 46 H 5.410945 4.801547 4.454121 5.926709 9.462265 47 H 9.691109 8.522434 8.767298 10.625007 13.251761 48 H 7.718633 7.074534 6.512807 7.983286 11.878983 41 42 43 44 45 41 H 0.000000 42 H 6.127759 0.000000 43 H 10.392976 7.469442 0.000000 44 H 5.467088 4.156406 9.292243 0.000000 45 H 11.550025 9.157058 2.243621 10.206143 0.000000 46 H 8.379788 8.124895 4.776830 7.802195 4.282163 47 H 13.082073 11.137190 4.688185 11.499465 2.448149 48 H 10.403673 10.326737 6.323733 9.446046 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901096 0.0620183 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3313837393 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2915682602 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2557. Iteration 1 A*A^-1 deviation from orthogonality is 3.58D-15 for 1457 486. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 2557. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2230 2067. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000700 -0.000003397 -0.000002063 2 9 0.000000335 -0.000003257 -0.000000949 3 9 0.000000205 0.000000050 -0.000000460 4 8 -0.000000158 0.000001129 0.000000702 5 7 -0.000000416 -0.000001230 0.000003192 6 7 0.000000271 0.000000143 -0.000001477 7 7 -0.000000830 -0.000000490 0.000003538 8 7 -0.000001000 -0.000002394 0.000005339 9 7 -0.000000340 0.000004885 0.000000337 10 6 0.000000112 -0.000000189 -0.000000161 11 6 0.000000378 -0.000000600 -0.000001813 12 6 -0.000000192 -0.000001662 0.000001386 13 6 -0.000000070 -0.000000233 -0.000000193 14 6 0.000000611 0.000000959 -0.000003194 15 6 0.000000383 -0.000000995 -0.000001637 16 6 0.000000135 -0.000001855 -0.000000374 17 6 -0.000000123 0.000001418 0.000000157 18 6 0.000000174 -0.000000823 -0.000001383 19 6 0.000000581 -0.000001656 -0.000000446 20 6 -0.000000076 0.000001539 0.000000016 21 6 -0.000000945 -0.000002977 0.000003568 22 6 0.000000543 -0.000002338 -0.000001526 23 6 -0.000000169 -0.000000003 -0.000000709 24 6 0.000000396 0.000000516 -0.000000866 25 6 -0.000000846 -0.000000432 0.000005420 26 6 0.000000228 -0.000000257 -0.000000903 27 6 0.000000014 0.000002336 -0.000000820 28 6 0.000000076 0.000000862 -0.000000472 29 6 -0.000000280 0.000003412 -0.000000311 30 6 -0.000000116 0.000002817 -0.000000433 31 6 -0.000000364 0.000003637 0.000000154 32 1 0.000000640 -0.000001764 -0.000002440 33 1 -0.000000244 -0.000001626 0.000001691 34 1 0.000000048 -0.000003141 0.000000754 35 1 0.000000415 0.000002195 -0.000002583 36 1 0.000000620 0.000001366 -0.000003148 37 1 0.000000875 0.000000753 -0.000004401 38 1 -0.000000558 0.000001461 0.000001927 39 1 -0.000000288 0.000002619 0.000000496 40 1 0.000000330 -0.000002897 -0.000001027 41 1 -0.000000228 0.000002787 0.000000224 42 1 -0.000000284 -0.000004109 0.000002989 43 1 0.000000591 -0.000003418 -0.000001691 44 1 -0.000001317 0.000000456 0.000006148 45 1 0.000000405 -0.000001597 -0.000001424 46 1 -0.000000043 0.000002832 -0.000000527 47 1 0.000000159 0.000000339 -0.000000686 48 1 -0.000000338 0.000004827 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006148 RMS 0.000001820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000299 RMS 0.000000071 Search for a local minimum. Step number 128 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 DE= 1.64D-11 DEPred=-2.19D-11 R=-7.49D-01 Trust test=-7.49D-01 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-6.52285966D-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: 0.49216 0.50784 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002257 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 -0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 -0.00000 0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 -0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 -0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 -0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 -0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 0.00000 -0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 -0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 -0.00000 0.00000 -0.00000 0.00000 2.93563 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 -0.00000 -0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 0.00000 0.00000 -0.00000 0.00000 2.05695 R23 2.05124 -0.00000 -0.00000 0.00000 -0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 -0.00000 0.00000 -0.00000 2.05413 R27 2.05731 -0.00000 -0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 -0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 -0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 0.00000 0.00000 -0.00000 0.00000 2.58625 R33 2.77127 0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 0.00000 -0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 0.00000 0.00000 -0.00000 0.00000 2.04014 R38 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 -0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 0.00000 0.00000 -0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 -0.00000 -0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 -0.00000 -0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 -0.00000 -0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 0.00000 0.00000 -0.00000 0.00000 2.64378 R48 2.04131 0.00000 0.00000 -0.00000 0.00000 2.04131 R49 2.64145 0.00000 0.00000 -0.00000 0.00000 2.64145 R50 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 -0.00000 -0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 0.00000 0.00000 0.00000 0.00000 1.56033 A2 1.86440 -0.00000 -0.00000 -0.00000 -0.00000 1.86440 A3 2.09306 -0.00000 -0.00000 -0.00000 -0.00000 2.09306 A4 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A5 2.26836 -0.00000 -0.00000 -0.00000 -0.00000 2.26836 A6 1.95327 -0.00000 -0.00000 -0.00000 -0.00000 1.95327 A7 1.79047 -0.00000 -0.00000 -0.00000 -0.00000 1.79047 A8 1.79172 -0.00000 -0.00000 -0.00000 -0.00000 1.79172 A9 1.87204 -0.00000 -0.00000 0.00000 -0.00000 1.87203 A10 1.89699 0.00000 0.00000 0.00000 0.00000 1.89699 A11 1.92939 -0.00000 0.00000 -0.00000 0.00000 1.92939 A12 1.92145 -0.00000 0.00000 -0.00000 0.00000 1.92145 A13 1.91219 0.00000 -0.00000 -0.00000 -0.00000 1.91219 A14 1.93088 0.00000 0.00000 -0.00000 0.00000 1.93088 A15 1.93906 0.00000 0.00000 0.00000 0.00000 1.93906 A16 1.94826 -0.00000 0.00000 0.00000 0.00000 1.94826 A17 1.85396 -0.00000 -0.00000 -0.00000 -0.00000 1.85396 A18 1.92373 -0.00000 -0.00000 -0.00000 -0.00000 1.92373 A19 1.91261 -0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.88394 0.00000 0.00000 0.00000 0.00000 1.88394 A21 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A22 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A23 1.88101 -0.00000 -0.00000 -0.00000 -0.00000 1.88101 A24 1.89125 -0.00000 0.00000 0.00000 0.00000 1.89125 A25 1.95427 -0.00000 -0.00000 -0.00000 -0.00000 1.95427 A26 1.90673 0.00000 -0.00000 -0.00000 -0.00000 1.90673 A27 2.13819 0.00000 0.00000 0.00000 0.00000 2.13819 A28 2.11118 -0.00000 -0.00000 -0.00000 -0.00000 2.11118 A29 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 A30 1.91725 0.00000 0.00000 -0.00000 0.00000 1.91725 A31 1.93000 -0.00000 -0.00000 -0.00000 -0.00000 1.93000 A32 1.92164 -0.00000 -0.00000 -0.00000 -0.00000 1.92164 A33 1.90154 0.00000 0.00000 0.00000 0.00000 1.90154 A34 1.89801 0.00000 0.00000 0.00000 0.00000 1.89801 A35 1.89487 0.00000 0.00000 0.00000 0.00000 1.89487 A36 1.98688 -0.00000 -0.00000 -0.00000 -0.00000 1.98688 A37 2.11701 0.00000 -0.00000 0.00000 0.00000 2.11701 A38 2.17928 -0.00000 0.00000 -0.00000 -0.00000 2.17928 A39 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A40 2.04814 0.00000 0.00000 0.00000 0.00000 2.04815 A41 2.15969 -0.00000 -0.00000 -0.00000 -0.00000 2.15969 A42 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A43 2.06007 -0.00000 -0.00000 -0.00000 -0.00000 2.06007 A44 2.09382 -0.00000 -0.00000 -0.00000 -0.00000 2.09382 A45 2.00006 0.00000 -0.00000 0.00000 -0.00000 2.00006 A46 2.07577 0.00000 0.00000 0.00000 0.00000 2.07577 A47 2.20735 -0.00000 -0.00000 -0.00000 -0.00000 2.20735 A48 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 A49 2.11342 0.00000 0.00000 0.00000 0.00000 2.11342 A50 2.12580 -0.00000 -0.00000 -0.00000 -0.00000 2.12580 A51 2.06677 -0.00000 -0.00000 -0.00000 -0.00000 2.06677 A52 2.12228 0.00000 -0.00000 -0.00000 -0.00000 2.12228 A53 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A54 1.92590 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.740597D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747129 -1.563772 2.599351 2 9 0 -3.557640 -0.956619 1.729432 3 9 0 -6.923131 -0.957276 -1.513399 4 8 0 -0.782904 0.324088 -1.209763 5 7 0 -2.191444 1.985875 0.816342 6 7 0 1.565466 -1.040962 0.233169 7 7 0 -1.983728 2.729471 -0.291363 8 7 0 -3.807502 3.454272 0.812062 9 7 0 8.668233 0.759159 -1.745506 10 6 0 -1.504158 -0.181154 -0.113050 11 6 0 -0.862871 -1.542496 0.272657 12 6 0 -1.381599 0.814055 1.060322 13 6 0 -2.968662 -0.393864 -0.487143 14 6 0 -0.774669 -2.470213 -0.935766 15 6 0 0.493708 -1.360424 0.886710 16 6 0 -3.929640 -0.773781 0.442631 17 6 0 -3.407236 -0.212309 -1.795936 18 6 0 2.658687 -0.932242 1.061398 19 6 0 -5.260512 -0.969854 0.133252 20 6 0 -4.733913 -0.398503 -2.159670 21 6 0 -3.287264 2.421192 1.450464 22 6 0 2.399402 -1.179312 2.382290 23 6 0 -5.637026 -0.774496 -1.183372 24 6 0 3.956221 -0.572928 0.480104 25 6 0 -2.977919 3.597058 -0.246079 26 6 0 5.120890 -0.526509 1.254031 27 6 0 4.038276 -0.268057 -0.882542 28 6 0 6.333162 -0.183581 0.688085 29 6 0 5.245831 0.075484 -1.460238 30 6 0 6.401976 0.119880 -0.675901 31 6 0 7.652163 0.472722 -1.265721 32 1 0 -1.515927 -1.984387 1.025797 33 1 0 -0.339406 1.116156 1.146256 34 1 0 -1.705983 0.376729 1.999346 35 1 0 -0.102077 -2.047189 -1.677545 36 1 0 -1.756506 -2.606815 -1.385837 37 1 0 -0.393719 -3.443804 -0.632926 38 1 0 -1.027710 1.260000 -1.300213 39 1 0 -2.679610 0.076296 -2.539472 40 1 0 -5.971672 -1.260268 0.890820 41 1 0 -5.066801 -0.256788 -3.176835 42 1 0 -3.654539 1.967363 2.355628 43 1 0 3.074139 -1.158214 3.220546 44 1 0 -3.100054 4.356494 -1.000012 45 1 0 5.085386 -0.764358 2.307546 46 1 0 3.139035 -0.303962 -1.478835 47 1 0 7.227477 -0.151372 1.293088 48 1 0 5.300235 0.310033 -2.513421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433558 0.000000 3 F 8.724416 4.673594 0.000000 4 O 4.518225 4.240075 6.279848 0.000000 5 N 4.941085 3.370237 6.039759 2.975000 0.000000 6 N 2.557699 5.337803 8.666821 3.075753 4.859651 7 N 5.851986 4.488660 6.283564 2.841004 1.350219 8 N 7.008554 4.512201 5.880194 4.799377 2.183541 9 N 9.328326 12.825407 15.687277 9.476301 11.224994 10 C 3.786429 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118850 6.345016 2.384973 3.809212 12 C 3.543184 2.884120 6.361622 2.398289 1.445177 13 C 4.970134 2.361524 4.124132 2.411467 2.822463 14 C 3.954055 4.139948 6.358162 2.807714 4.993380 15 C 1.743189 4.157723 7.805931 2.976998 4.291004 16 C 5.210344 1.351913 3.580603 3.719902 3.282786 17 C 6.197075 3.606222 3.605042 2.741977 3.624108 18 C 2.533413 6.252167 9.921767 4.310578 5.665619 19 C 6.521207 2.334039 2.340068 4.850459 4.315336 20 C 7.351731 4.101246 2.350015 4.127340 4.583235 21 C 5.785862 3.400079 5.780836 4.212657 1.338818 22 C 1.710243 5.996847 10.106202 5.028929 5.791932 23 C 7.462532 3.583495 1.340296 4.976956 4.846704 24 C 3.971303 7.626674 11.067162 5.110733 6.667407 25 C 6.971845 4.997469 6.157333 4.056983 2.084033 26 C 4.692077 8.702177 12.365382 6.453571 7.744280 27 C 4.963275 8.061915 11.001157 4.868417 6.839286 28 C 6.063137 9.975468 13.460106 7.382272 8.797267 29 C 6.277400 9.420209 12.212824 6.039055 8.009087 30 C 6.748278 10.302351 13.394781 7.207580 8.919395 31 C 8.171020 11.690750 14.647369 8.436561 10.174537 32 H 2.788263 2.391652 6.061380 3.296075 4.032763 33 H 3.236365 3.872147 7.397184 2.524854 2.072510 34 H 3.184856 2.297674 6.429432 3.339645 2.055364 35 H 4.387104 4.973706 6.909532 2.511035 5.181750 36 H 4.820565 3.958804 5.425059 3.093395 5.111904 37 H 3.909433 4.666607 7.042108 3.831608 5.900306 38 H 5.131310 4.526886 6.302203 0.971618 2.522098 39 H 6.390607 4.478994 4.486488 2.329597 3.891823 40 H 6.939271 2.573523 2.603335 5.817727 4.983283 41 H 8.299054 5.180616 2.589144 4.749585 5.407649 42 H 5.648274 2.991853 5.848639 4.864016 2.123768 43 H 2.442404 6.800335 11.063274 6.058187 6.587249 44 H 7.925009 5.990694 6.566250 4.655478 3.121625 45 H 4.420937 8.664473 12.603227 6.927698 7.920841 46 H 4.892845 7.454153 10.083412 3.981011 6.239006 47 H 6.759890 10.823935 14.448722 8.405743 9.670118 48 H 7.098053 9.902937 12.329509 6.221278 8.367857 6 7 8 9 10 6 N 0.000000 7 N 5.204621 0.000000 8 N 7.029298 2.251451 0.000000 9 N 7.589788 10.929818 13.017247 0.000000 10 C 3.206514 2.955253 4.401993 10.345368 0.000000 11 C 2.479903 4.452430 5.824903 10.010621 1.553470 12 C 3.579171 2.420420 3.594076 10.434309 1.543458 13 C 4.636368 3.280799 4.147256 11.761388 1.526422 14 C 2.980839 5.377154 6.881315 10.012638 2.539450 15 C 1.295314 4.924712 6.456569 8.845567 2.526196 16 C 5.505584 4.074076 4.245919 12.878053 2.557919 17 C 5.434307 3.597802 4.517265 12.114588 2.540626 18 C 1.375832 6.065486 7.817626 6.845012 4.390073 19 C 6.827080 4.960102 4.705838 14.160832 3.846155 20 C 6.769092 4.564899 4.953110 13.458426 3.829779 21 C 6.084185 2.197318 1.321159 12.486412 3.520831 22 C 2.309396 6.452816 7.903251 7.752071 4.739285 23 C 7.345304 5.140044 5.021095 14.398213 4.310249 24 C 2.448620 6.839882 8.752367 5.378741 5.506456 25 C 6.510242 1.320293 1.352130 12.080348 4.057653 26 C 3.734683 7.966508 9.785609 4.820146 6.773436 27 C 2.820812 6.752718 8.847805 4.820413 5.596271 28 C 4.865488 8.866558 10.774155 3.501954 7.878160 29 C 4.202281 7.789508 9.926852 3.501660 6.887897 30 C 5.056262 8.790783 10.842769 2.586243 7.931858 31 C 6.448704 9.944479 12.022093 1.159586 9.251724 32 H 3.318629 4.916727 5.905591 10.905241 2.132782 33 H 3.019176 2.715387 4.195969 9.467169 2.150700 34 H 3.978896 3.295434 3.911176 11.036056 2.194125 35 H 2.728373 5.317761 7.084799 9.208612 2.809904 36 H 4.013549 5.452105 6.765657 10.960581 2.750908 37 H 3.219034 6.383895 7.831051 10.050955 3.485432 38 H 3.790811 2.022645 4.123564 9.719075 1.926988 39 H 5.191963 3.546488 4.890362 11.396062 2.708411 40 H 7.568953 5.763616 5.188133 15.011832 4.704352 41 H 7.498668 5.171946 5.591878 13.846732 4.699460 42 H 6.387747 3.221642 2.148695 13.043380 3.915947 43 H 3.348770 7.282143 8.627445 7.722167 5.747026 44 H 7.240189 2.096561 2.144317 12.328388 4.891199 45 H 4.095044 8.302622 9.955740 5.620064 7.044253 46 H 2.439312 6.070791 8.223558 5.636787 4.841455 47 H 5.828650 9.780391 11.619071 3.483948 8.844182 48 H 4.828813 7.990452 10.192936 3.483507 7.232068 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053865 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166210 3.065171 1.390071 3.838189 4.484123 17 C 3.538681 3.648950 1.392209 3.573293 4.871562 18 C 3.660040 4.401530 5.861304 4.259337 2.213818 19 C 4.436958 4.368954 2.443201 4.849398 5.816468 20 C 4.712737 4.803816 2.431764 4.633091 6.126479 21 C 4.793301 2.523224 3.432254 5.994419 5.377192 22 C 3.901908 4.474045 6.137319 4.769764 2.429245 23 C 5.049990 5.066194 2.783843 5.155509 6.497265 24 C 4.920035 5.545511 6.994400 5.290151 3.574140 25 C 5.581893 3.464106 3.998206 6.491667 6.157275 26 C 6.148229 6.642063 8.275877 6.582614 4.716053 27 C 5.194220 5.858390 7.019213 5.293087 4.109438 28 C 7.334993 7.787899 9.378129 7.641128 5.960171 29 C 6.552635 7.128923 8.285234 6.557597 5.491145 30 C 7.512740 8.005023 9.386609 7.634157 6.288139 31 C 8.884453 9.334657 10.684524 8.932034 7.696548 32 H 1.090399 2.801877 2.632335 2.152491 2.108865 33 H 2.847038 1.088493 3.444001 4.169690 2.625813 34 H 2.715828 1.085470 2.893234 4.193722 3.015676 35 H 2.153325 4.161707 3.516795 1.086999 2.720664 36 H 2.163783 4.222155 2.678455 1.088682 3.432408 37 H 2.157582 4.687469 3.994211 1.088447 2.727140 38 H 3.217930 2.428216 2.676498 3.756506 3.736840 39 H 3.718749 3.897132 2.125242 3.561654 4.885984 40 H 5.153797 5.039873 3.415774 5.639966 6.466157 41 H 5.587939 5.716722 3.414003 5.323911 6.974931 42 H 4.944825 2.859055 3.758612 6.230490 5.517232 43 H 4.933333 5.330104 7.130682 5.814601 3.485154 44 H 6.436050 4.443752 4.779769 7.212174 7.011276 45 H 6.334670 6.772654 8.533185 6.911531 4.843302 46 H 4.540588 5.304094 6.188335 4.506067 3.702657 47 H 8.272257 8.666165 10.353225 8.624335 6.853510 48 H 7.012701 7.594247 8.542595 6.864636 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619217 6.743744 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081503 2.420999 0.000000 21 C 3.411192 4.181966 6.837487 4.138593 4.803805 22 C 6.632006 7.218705 1.368586 7.986009 8.492540 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888507 7.715627 1.466494 9.231794 9.083901 25 C 4.525961 4.134929 7.348155 5.119649 4.765485 26 C 9.090193 9.062557 2.502832 10.451135 10.430095 27 C 8.093178 7.501536 2.474532 9.380396 8.865629 28 C 10.282689 10.052190 3.768504 11.633544 11.429613 29 C 9.409114 8.664357 3.750663 10.677790 10.015446 30 C 10.430342 9.878536 4.258800 11.741205 11.246258 31 C 11.773291 11.093272 5.685438 13.068103 12.448817 32 H 2.762545 3.831381 4.305309 3.980933 4.797672 33 H 4.117855 4.453413 3.632038 5.440120 5.703948 34 H 2.948166 4.200642 4.652257 4.234416 5.202572 35 H 4.557077 3.782178 4.045582 5.572171 4.940092 36 H 3.380210 2.937132 5.318560 4.155157 3.786873 37 H 4.559450 4.569074 4.300681 5.512997 5.517435 38 H 3.949047 2.841756 4.896188 4.994366 4.150330 39 H 3.343374 1.079620 6.517732 3.859914 2.142392 40 H 2.146494 3.859172 8.638275 1.078888 3.402966 41 H 3.828962 2.159402 8.837534 3.391557 1.079593 42 H 3.353969 4.695488 7.066794 4.018128 5.210593 43 H 7.544370 8.250336 2.210335 8.890066 9.512600 44 H 5.393436 4.647775 8.085990 5.858485 5.159873 45 H 9.205905 9.448171 2.733119 10.573902 10.793910 46 H 7.340226 6.554587 2.660498 8.578731 7.902897 47 H 11.206780 11.074425 4.640827 12.568413 12.452207 48 H 9.752102 8.752581 4.615231 10.962316 10.065350 21 22 23 24 25 21 C 0.000000 22 C 6.794858 0.000000 23 C 4.761397 8.801250 0.000000 24 C 7.897748 2.531738 9.738489 0.000000 25 C 2.087250 7.657520 5.201908 8.123941 0.000000 26 C 8.912047 3.017551 11.033367 1.399133 9.211126 27 C 8.144846 3.765026 9.693217 1.398743 8.035621 28 C 9.995932 4.397304 12.130002 2.417581 10.092677 29 C 9.316021 4.943855 10.919510 2.418359 9.028052 30 C 10.183263 5.202022 12.082840 2.792499 10.012889 31 C 11.438761 6.605202 13.347841 4.219155 11.126535 32 H 4.767295 4.221140 4.829877 5.677535 5.908267 33 H 3.238136 3.781273 6.088227 4.663601 3.880106 34 H 2.642262 4.407051 5.187303 5.938897 4.126775 35 H 6.316351 4.846944 5.700843 4.826870 6.494388 36 H 5.972326 5.788620 4.296140 6.344579 6.424868 37 H 6.863767 4.692652 5.909354 5.329422 7.510092 38 H 3.744353 5.590722 5.039705 5.600778 3.221235 39 H 4.667695 7.183081 3.362910 7.319398 4.212410 40 H 4.590468 8.503289 2.156440 9.960129 5.817964 41 H 5.634734 9.354096 2.137071 9.741050 5.273033 42 H 1.077113 6.822938 4.896179 8.239802 3.143660 43 H 7.510844 1.076284 9.768630 2.937797 8.441416 44 H 3.128142 8.504653 5.726858 8.733896 1.077067 45 H 8.999088 2.718875 11.276379 2.156665 9.516293 46 H 7.569978 4.027602 8.793631 2.139527 7.358992 47 H 10.826016 5.055030 13.115509 3.397024 10.980431 48 H 9.690950 5.882259 11.071084 3.398115 9.190930 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446643 1.426657 32 H 6.798886 6.118556 8.060097 7.492985 8.367611 33 H 5.703052 5.019579 6.813399 6.250735 7.054010 34 H 6.926581 6.458912 8.164631 7.770920 8.541775 35 H 6.179481 4.576010 7.105036 5.757872 6.928361 36 H 7.654747 6.269178 8.695743 7.498866 8.631321 37 H 6.517832 5.458045 7.591117 6.698833 7.673537 38 H 6.893552 5.307883 7.760135 6.386392 7.542537 39 H 8.694932 6.927770 9.576780 7.998585 9.270923 40 H 11.122736 10.214126 12.353513 11.538808 12.548569 41 H 11.112802 9.389693 12.037529 10.459803 11.744334 42 H 9.189183 8.640733 10.351881 9.866947 10.664749 43 H 2.907820 4.307814 4.240813 5.305468 5.281129 44 H 9.823866 8.506235 10.604127 9.391094 10.408771 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141610 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372384 3.318446 0.000000 34 H 9.911850 2.561014 1.772582 0.000000 35 H 8.163809 3.051389 4.246991 4.686942 0.000000 36 H 9.900557 2.502253 4.720189 4.512599 1.770709 37 H 8.970831 2.478026 4.895067 4.821553 1.768282 38 H 8.715571 4.021781 2.545519 3.482430 3.454949 39 H 10.417539 4.279219 4.488034 4.651783 3.449026 40 H 13.901899 4.516218 6.118420 4.701563 6.455067 41 H 12.882413 5.766750 6.551515 6.203974 5.486518 42 H 11.966187 4.685984 3.630047 2.540458 6.708435 43 H 6.613988 5.154434 4.596491 5.166909 5.905076 44 H 11.435228 6.842523 4.767329 5.174756 7.103102 45 H 4.570224 6.834376 5.857755 6.893458 6.666062 46 H 4.584428 5.546682 4.583382 6.002939 3.685530 47 H 2.667837 8.937478 7.673715 8.976881 8.132721 48 H 2.667356 8.015641 6.771161 8.334063 5.953164 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935826 4.793015 0.000000 39 H 3.063018 4.609916 2.380271 0.000000 40 H 4.976342 6.180873 5.966166 4.938723 0.000000 41 H 4.437155 6.202116 4.704956 2.493162 4.286208 42 H 6.206786 6.988930 4.556948 5.337473 4.234663 43 H 6.830251 5.665616 6.565834 8.234528 9.341559 44 H 7.102228 8.264602 3.738048 4.568019 6.585549 45 H 7.990445 6.770997 7.381320 9.192140 11.158475 46 H 5.410924 4.801512 4.454171 5.926734 9.462281 47 H 9.691119 8.522457 8.767285 10.625005 13.251755 48 H 7.718617 7.074508 6.512848 7.983310 11.878998 41 42 43 44 45 41 H 0.000000 42 H 6.127762 0.000000 43 H 10.392976 7.469433 0.000000 44 H 5.467085 4.156406 9.292242 0.000000 45 H 11.550020 9.157014 2.243614 10.206100 0.000000 46 H 8.379807 8.124941 4.776833 7.802265 4.282164 47 H 13.082071 11.137159 4.688181 11.499437 2.448148 48 H 10.403693 10.326779 6.323735 9.446115 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901100 0.0620182 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3311201139 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2913046371 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 4.31D-15 for 1457 486. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3101 590. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000643 -0.000003258 -0.000002014 2 9 0.000000409 -0.000003324 -0.000000787 3 9 0.000000119 0.000000047 -0.000000529 4 8 -0.000000230 0.000001380 0.000000633 5 7 -0.000000420 -0.000001756 0.000002910 6 7 0.000000327 0.000000131 -0.000001383 7 7 -0.000000871 -0.000000186 0.000003999 8 7 -0.000000928 -0.000002087 0.000004964 9 7 -0.000000406 0.000004773 0.000000378 10 6 0.000000008 -0.000000285 0.000000048 11 6 0.000000429 -0.000000597 -0.000001843 12 6 -0.000000178 -0.000001793 0.000001329 13 6 0.000000073 -0.000000198 -0.000000127 14 6 0.000000588 0.000001017 -0.000003085 15 6 0.000000405 -0.000001057 -0.000001720 16 6 0.000000197 -0.000001707 -0.000000602 17 6 -0.000000129 0.000001418 0.000000151 18 6 0.000000359 -0.000000663 -0.000001336 19 6 0.000000239 -0.000001672 -0.000000725 20 6 -0.000000133 0.000001518 0.000000033 21 6 -0.000000573 -0.000002883 0.000003650 22 6 0.000000527 -0.000002489 -0.000001691 23 6 0.000000110 -0.000000030 -0.000000371 24 6 0.000000129 0.000000465 -0.000000984 25 6 -0.000001105 -0.000000529 0.000005229 26 6 0.000000229 -0.000000228 -0.000001048 27 6 -0.000000045 0.000002311 -0.000000546 28 6 0.000000105 0.000000867 -0.000000674 29 6 -0.000000202 0.000003434 -0.000000245 30 6 -0.000000135 0.000002695 -0.000000223 31 6 -0.000000222 0.000003864 0.000000054 32 1 0.000000630 -0.000001804 -0.000002380 33 1 -0.000000250 -0.000001631 0.000001649 34 1 0.000000044 -0.000003152 0.000000786 35 1 0.000000408 0.000002200 -0.000002590 36 1 0.000000587 0.000001340 -0.000003186 37 1 0.000000894 0.000000720 -0.000004420 38 1 -0.000000498 0.000001438 0.000001897 39 1 -0.000000271 0.000002615 0.000000466 40 1 0.000000416 -0.000002883 -0.000001021 41 1 -0.000000233 0.000002787 0.000000235 42 1 -0.000000394 -0.000004199 0.000003116 43 1 0.000000582 -0.000003423 -0.000001684 44 1 -0.000001348 0.000000432 0.000006220 45 1 0.000000396 -0.000001650 -0.000001325 46 1 -0.000000069 0.000002863 -0.000000554 47 1 0.000000124 0.000000311 -0.000000718 48 1 -0.000000336 0.000004856 0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006220 RMS 0.000001817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000018 Search for a local minimum. Step number 129 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= -2.18D-11 DEPred=-1.74D-11 R= 1.25D+00 Trust test= 1.25D+00 RLast= 7.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-5.65853843D-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= 1.41320464D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002117 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 -0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 -0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 -0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 -0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 -0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 -0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 -0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 -0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 -0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 -0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 -0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 -0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 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 0.000142 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.233608D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747130 -1.563770 2.599357 2 9 0 -3.557642 -0.956612 1.729434 3 9 0 -6.923129 -0.957280 -1.513401 4 8 0 -0.782901 0.324081 -1.209763 5 7 0 -2.191442 1.985877 0.816334 6 7 0 1.565465 -1.040962 0.233174 7 7 0 -1.983723 2.729469 -0.291373 8 7 0 -3.807497 3.454276 0.812046 9 7 0 8.668225 0.759172 -1.745510 10 6 0 -1.504157 -0.181156 -0.113049 11 6 0 -0.862872 -1.542497 0.272664 12 6 0 -1.381598 0.814057 1.060320 13 6 0 -2.968660 -0.393866 -0.487142 14 6 0 -0.774671 -2.470219 -0.935754 15 6 0 0.493708 -1.360424 0.886717 16 6 0 -3.929640 -0.773779 0.442633 17 6 0 -3.407233 -0.212317 -1.795936 18 6 0 2.658687 -0.932243 1.061402 19 6 0 -5.260512 -0.969852 0.133252 20 6 0 -4.733909 -0.398511 -2.159671 21 6 0 -3.287261 2.421198 1.450453 22 6 0 2.399403 -1.179312 2.382295 23 6 0 -5.637024 -0.774499 -1.183372 24 6 0 3.956219 -0.572928 0.480106 25 6 0 -2.977913 3.597057 -0.246095 26 6 0 5.120897 -0.526547 1.254023 27 6 0 4.038265 -0.268018 -0.882531 28 6 0 6.333167 -0.183615 0.688075 29 6 0 5.245818 0.075528 -1.460229 30 6 0 6.401971 0.119887 -0.675902 31 6 0 7.652156 0.472732 -1.265724 32 1 0 -1.515928 -1.984385 1.025806 33 1 0 -0.339405 1.116158 1.146253 34 1 0 -1.705984 0.376735 1.999346 35 1 0 -0.102079 -2.047198 -1.677536 36 1 0 -1.756508 -2.606824 -1.385824 37 1 0 -0.393719 -3.443810 -0.632911 38 1 0 -1.027706 1.259993 -1.300217 39 1 0 -2.679606 0.076284 -2.539473 40 1 0 -5.971673 -1.260262 0.890822 41 1 0 -5.066796 -0.256801 -3.176837 42 1 0 -3.654540 1.967373 2.355617 43 1 0 3.074141 -1.158211 3.220550 44 1 0 -3.100046 4.356490 -1.000030 45 1 0 5.085400 -0.764430 2.307531 46 1 0 3.139017 -0.303894 -1.478816 47 1 0 7.227489 -0.151436 1.293070 48 1 0 5.300214 0.310108 -2.513405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433562 0.000000 3 F 8.724419 4.673594 0.000000 4 O 4.518227 4.240075 6.279847 0.000000 5 N 4.941090 3.370236 6.039760 2.974999 0.000000 6 N 2.557699 5.337803 8.666820 3.075750 4.859648 7 N 5.851989 4.488661 6.283566 2.841003 1.350219 8 N 7.008559 4.512202 5.880195 4.799376 2.183541 9 N 9.328326 12.825403 15.687269 9.476292 11.224982 10 C 3.786431 2.865812 5.650541 1.406505 2.456042 11 C 2.829498 3.118850 6.345016 2.384974 3.809212 12 C 3.543188 2.884120 6.361622 2.398289 1.445177 13 C 4.970136 2.361524 4.124132 2.411467 2.822463 14 C 3.954054 4.139948 6.358160 2.807715 4.993380 15 C 1.743190 4.157724 7.805931 2.976998 4.291004 16 C 5.210348 1.351913 3.580603 3.719902 3.282785 17 C 6.197077 3.606222 3.605042 2.741977 3.624108 18 C 2.533413 6.252168 9.921766 4.310577 5.665619 19 C 6.521210 2.334039 2.340068 4.850459 4.315336 20 C 7.351733 4.101246 2.350015 4.127339 4.583236 21 C 5.785868 3.400079 5.780837 4.212656 1.338818 22 C 1.710243 5.996850 10.106204 5.028930 5.791935 23 C 7.462534 3.583495 1.340296 4.976955 4.846704 24 C 3.971303 7.626673 11.067160 5.110729 6.667404 25 C 6.971849 4.997469 6.157335 4.056982 2.084033 26 C 4.692078 8.702184 12.365384 6.453576 7.744298 27 C 4.963274 8.061906 11.001147 4.868399 6.839257 28 C 6.063138 9.975473 13.460106 7.382275 8.797279 29 C 6.277399 9.420200 12.212813 6.039037 8.009058 30 C 6.748278 10.302349 13.394775 7.207572 8.919386 31 C 8.171020 11.690747 14.647362 8.436552 10.174527 32 H 2.788263 2.391653 6.061381 3.296075 4.032762 33 H 3.236369 3.872147 7.397184 2.524854 2.072510 34 H 3.184862 2.297674 6.429432 3.339645 2.055364 35 H 4.387104 4.973705 6.909529 2.511035 5.181748 36 H 4.820563 3.958802 5.425057 3.093398 5.111904 37 H 3.909430 4.666608 7.042108 3.831608 5.900306 38 H 5.131312 4.526886 6.302203 0.971618 2.522097 39 H 6.390608 4.478994 4.486488 2.329597 3.891823 40 H 6.939274 2.573523 2.603335 5.817727 4.983283 41 H 8.299056 5.180616 2.589143 4.749585 5.407650 42 H 5.648281 2.991853 5.848639 4.864016 2.123768 43 H 2.442404 6.800339 11.063276 6.058187 6.587253 44 H 7.925013 5.990694 6.566252 4.655477 3.121626 45 H 4.420939 8.664486 12.603233 6.927711 7.920877 46 H 4.892842 7.454136 10.083397 3.980978 6.238955 47 H 6.759891 10.823944 14.448725 8.405750 9.670142 48 H 7.098052 9.902923 12.329493 6.221251 8.367812 6 7 8 9 10 6 N 0.000000 7 N 5.204617 0.000000 8 N 7.029295 2.251451 0.000000 9 N 7.589787 10.929802 13.017232 0.000000 10 C 3.206512 2.955253 4.401994 10.345361 0.000000 11 C 2.479903 4.452430 5.824903 10.010620 1.553470 12 C 3.579169 2.420420 3.594077 10.434301 1.543458 13 C 4.636366 3.280800 4.147257 11.761381 1.526422 14 C 2.980840 5.377154 6.881315 10.012639 2.539450 15 C 1.295314 4.924711 6.456569 8.845566 2.526196 16 C 5.505583 4.074077 4.245920 12.878047 2.557919 17 C 5.434305 3.597804 4.517266 12.114578 2.540626 18 C 1.375832 6.065485 7.817626 6.845011 4.390072 19 C 6.827079 4.960104 4.705839 14.160826 3.846155 20 C 6.769090 4.564901 4.953111 13.458416 3.829779 21 C 6.084183 2.197318 1.321159 12.486399 3.520831 22 C 2.309396 6.452818 7.903255 7.752071 4.739287 23 C 7.345302 5.140045 5.021096 14.398205 4.310249 24 C 2.448619 6.839877 8.752363 5.378741 5.506453 25 C 6.510239 1.320293 1.352130 12.080330 4.057653 26 C 3.734682 7.966524 9.785628 4.820146 6.773442 27 C 2.820812 6.752683 8.847771 4.820413 5.596256 28 C 4.865486 8.866569 10.774168 3.501953 7.878163 29 C 4.202280 7.789473 9.926817 3.501660 6.887884 30 C 5.056261 8.790770 10.842757 2.586243 7.931853 31 C 6.448703 9.944465 12.022079 1.159586 9.251718 32 H 3.318629 4.916727 5.905592 10.905240 2.132783 33 H 3.019174 2.715386 4.195969 9.467161 2.150700 34 H 3.978895 3.295434 3.911176 11.036050 2.194125 35 H 2.728375 5.317760 7.084798 9.208614 2.809903 36 H 4.013550 5.452107 6.765658 10.960582 2.750909 37 H 3.219035 6.383896 7.831052 10.050958 3.485432 38 H 3.790807 2.022645 4.123563 9.719063 1.926988 39 H 5.191960 3.546490 4.890363 11.396051 2.708411 40 H 7.568953 5.763617 5.188134 15.011827 4.704352 41 H 7.498665 5.171948 5.591879 13.846722 4.699460 42 H 6.387746 3.221642 2.148695 13.043371 3.915946 43 H 3.348770 7.282145 8.627449 7.722168 5.747027 44 H 7.240185 2.096561 2.144317 12.328367 4.891199 45 H 4.095042 8.302658 9.955781 5.620065 7.044266 46 H 2.439312 6.070731 8.223500 5.636788 4.841430 47 H 5.828649 9.780414 11.619099 3.483948 8.844190 48 H 4.828813 7.990398 10.192881 3.483507 7.232048 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053864 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166210 3.065171 1.390071 3.838189 4.484124 17 C 3.538680 3.648950 1.392209 3.573292 4.871562 18 C 3.660040 4.401530 5.861304 4.259337 2.213818 19 C 4.436958 4.368954 2.443201 4.849397 5.816468 20 C 4.712737 4.803816 2.431764 4.633090 6.126478 21 C 4.793301 2.523224 3.432255 5.994419 5.377192 22 C 3.901908 4.474049 6.137321 4.769763 2.429245 23 C 5.049990 5.066193 2.783843 5.155508 6.497265 24 C 4.920034 5.545509 6.994397 5.290151 3.574139 25 C 5.581893 3.464106 3.998207 6.491667 6.157275 26 C 6.148228 6.642077 8.275881 6.582606 4.716052 27 C 5.194219 5.858368 7.019200 5.293097 4.109438 28 C 7.334992 7.787909 9.378131 7.641122 5.960170 29 C 6.552634 7.128902 8.285221 6.557605 5.491144 30 C 7.512739 8.005017 9.386603 7.634158 6.288138 31 C 8.884452 9.334650 10.684518 8.932035 7.696547 32 H 1.090399 2.801876 2.632336 2.152491 2.108865 33 H 2.847037 1.088493 3.444000 4.169689 2.625813 34 H 2.715828 1.085470 2.893234 4.193722 3.015677 35 H 2.153325 4.161707 3.516793 1.086999 2.720664 36 H 2.163783 4.222156 2.678455 1.088682 3.432408 37 H 2.157582 4.687468 3.994211 1.088447 2.727140 38 H 3.217930 2.428216 2.676499 3.756507 3.736839 39 H 3.718749 3.897132 2.125242 3.561653 4.885983 40 H 5.153797 5.039872 3.415774 5.639965 6.466157 41 H 5.587938 5.716723 3.414003 5.323910 6.974931 42 H 4.944825 2.859055 3.758612 6.230489 5.517233 43 H 4.933333 5.330107 7.130684 5.814600 3.485154 44 H 6.436051 4.443752 4.779770 7.212174 7.011276 45 H 6.334668 6.772682 8.533195 6.911516 4.843301 46 H 4.540587 5.304054 6.188314 4.506088 3.702656 47 H 8.272256 8.666183 10.353231 8.624324 6.853509 48 H 7.012700 7.594214 8.542576 6.864650 6.119968 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619217 6.743742 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081501 2.420999 0.000000 21 C 3.411192 4.181966 6.837487 4.138594 4.803806 22 C 6.632008 7.218706 1.368586 7.986011 8.492541 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888506 7.715623 1.466493 9.231793 9.083897 25 C 4.525962 4.134931 7.348154 5.119650 4.765486 26 C 9.090197 9.062560 2.502832 10.451139 10.430096 27 C 8.093167 7.501523 2.474532 9.380386 8.865617 28 C 10.282691 10.052190 3.768504 11.633546 11.429612 29 C 9.409104 8.664343 3.750663 10.677780 10.015433 30 C 10.430338 9.878528 4.258800 11.741200 11.246250 31 C 11.773286 11.093263 5.685437 13.068098 12.448808 32 H 2.762546 3.831382 4.305309 3.980934 4.797672 33 H 4.117855 4.453413 3.632038 5.440120 5.703948 34 H 2.948166 4.200642 4.652259 4.234415 5.202572 35 H 4.557075 3.782175 4.045583 5.572169 4.940088 36 H 3.380209 2.937133 5.318560 4.155155 3.786873 37 H 4.559451 4.569074 4.300680 5.512998 5.517435 38 H 3.949047 2.841757 4.896186 4.994366 4.150330 39 H 3.343374 1.079620 6.517730 3.859914 2.142392 40 H 2.146494 3.859172 8.638275 1.078888 3.402966 41 H 3.828962 2.159402 8.837533 3.391557 1.079593 42 H 3.353968 4.695488 7.066795 4.018127 5.210593 43 H 7.544372 8.250336 2.210335 8.890069 9.512600 44 H 5.393437 4.647777 8.085988 5.858486 5.159875 45 H 9.205916 9.448179 2.733118 10.573911 10.793916 46 H 7.340209 6.554566 2.660497 8.578715 7.902878 47 H 11.206787 11.074428 4.640827 12.568419 12.452209 48 H 9.752085 8.752560 4.615230 10.962300 10.065332 21 22 23 24 25 21 C 0.000000 22 C 6.794863 0.000000 23 C 4.761398 8.801251 0.000000 24 C 7.897745 2.531739 9.738486 0.000000 25 C 2.087250 7.657523 5.201910 8.123936 0.000000 26 C 8.912066 3.017553 11.033370 1.399133 9.211145 27 C 8.144816 3.765025 9.693206 1.398743 8.035584 28 C 9.995945 4.397305 12.130002 2.417581 10.092689 29 C 9.315991 4.943854 10.919499 2.418359 9.028014 30 C 10.183253 5.202022 12.082834 2.792499 10.012876 31 C 11.438749 6.605202 13.347834 4.219155 11.126519 32 H 4.767295 4.221140 4.829878 5.677535 5.908267 33 H 3.238136 3.781277 6.088227 4.663599 3.880105 34 H 2.642262 4.407056 5.187303 5.938897 4.126775 35 H 6.316350 4.846944 5.700840 4.826871 6.494387 36 H 5.972326 5.788619 4.296139 6.344579 6.424869 37 H 6.863768 4.692648 5.909355 5.329422 7.510092 38 H 3.744352 5.590723 5.039705 5.600773 3.221234 39 H 4.667695 7.183081 3.362910 7.319393 4.212412 40 H 4.590469 8.503291 2.156440 9.960128 5.817965 41 H 5.634735 9.354096 2.137071 9.741046 5.273035 42 H 1.077113 6.822944 4.896178 8.239801 3.143660 43 H 7.510849 1.076284 9.768631 2.937797 8.441419 44 H 3.128142 8.504656 5.726860 8.733890 1.077067 45 H 8.999126 2.718878 11.276387 2.156665 9.516333 46 H 7.569927 4.027600 8.793614 2.139527 7.358930 47 H 10.826042 5.055032 13.115513 3.397024 10.980458 48 H 9.690903 5.882258 11.071068 3.398115 9.190871 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798884 6.118556 8.060095 7.492985 8.367610 33 H 5.703069 5.019552 6.813410 6.250710 7.054003 34 H 6.926595 6.458894 8.164642 7.770903 8.541771 35 H 6.179474 4.576021 7.105030 5.757881 6.928362 36 H 7.654740 6.269187 8.695737 7.498874 8.631322 37 H 6.517817 5.458063 7.591105 6.698849 7.673538 38 H 6.893561 5.307856 7.760140 6.386366 7.542527 39 H 8.694933 6.927755 9.576779 7.998569 9.270914 40 H 11.122740 10.214117 12.353516 11.538799 12.548566 41 H 11.112802 9.389681 12.037528 10.459790 11.744326 42 H 9.189202 8.640707 10.351895 9.866921 10.664742 43 H 2.907823 4.307813 4.240815 5.305467 5.281129 44 H 9.823884 8.506195 10.604139 9.391052 10.408756 45 H 1.080614 3.394026 2.125301 3.863583 3.378793 46 H 3.383169 1.079579 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764338 0.000000 33 H 8.372376 3.318445 0.000000 34 H 9.911845 2.561013 1.772583 0.000000 35 H 8.163810 3.051389 4.246991 4.686942 0.000000 36 H 9.900558 2.502252 4.720189 4.512599 1.770709 37 H 8.970834 2.478027 4.895067 4.821553 1.768282 38 H 8.715559 4.021782 2.545518 3.482429 3.454948 39 H 10.417529 4.279219 4.488035 4.651783 3.449022 40 H 13.901894 4.516219 6.118419 4.701562 6.455064 41 H 12.882403 5.766751 6.551515 6.203974 5.486514 42 H 11.966178 4.685984 3.630048 2.540458 6.708434 43 H 6.613989 5.154435 4.596494 5.166913 5.905076 44 H 11.435209 6.842524 4.767328 5.174757 7.103101 45 H 4.570224 6.834373 5.857789 6.893485 6.666048 46 H 4.584428 5.546683 4.583335 6.002907 3.685553 47 H 2.667837 8.937476 7.673737 8.976899 8.132711 48 H 2.667356 8.015642 6.771124 8.334037 5.953179 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935829 4.793015 0.000000 39 H 3.063019 4.609915 2.380272 0.000000 40 H 4.976340 6.180874 5.966166 4.938723 0.000000 41 H 4.437155 6.202115 4.704957 2.493162 4.286208 42 H 6.206785 6.988930 4.556947 5.337474 4.234662 43 H 6.830251 5.665613 6.565835 8.234527 9.341562 44 H 7.102230 8.264602 3.738047 4.568021 6.585550 45 H 7.990431 6.770969 7.381341 9.192147 11.158485 46 H 5.410942 4.801546 4.454124 5.926711 9.462266 47 H 9.691109 8.522437 8.767298 10.625007 13.251761 48 H 7.718630 7.074534 6.512809 7.983287 11.878984 41 42 43 44 45 41 H 0.000000 42 H 6.127762 0.000000 43 H 10.392976 7.469439 0.000000 44 H 5.467088 4.156406 9.292244 0.000000 45 H 11.550025 9.157052 2.243620 10.206140 0.000000 46 H 8.379789 8.124897 4.776830 7.802200 4.282163 47 H 13.082072 11.137185 4.688184 11.499464 2.448149 48 H 10.403674 10.326738 6.323733 9.446050 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901096 0.0620183 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3313612912 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2915458129 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1644. Iteration 1 A*A^-1 deviation from orthogonality is 4.19D-15 for 1457 486. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1644. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 1457 486. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000659 -0.000003327 -0.000002017 2 9 0.000000366 -0.000003296 -0.000000893 3 9 0.000000157 0.000000048 -0.000000495 4 8 -0.000000187 0.000001280 0.000000657 5 7 -0.000000493 -0.000001546 0.000003130 6 7 0.000000290 0.000000101 -0.000001394 7 7 -0.000000788 -0.000000292 0.000003720 8 7 -0.000000914 -0.000002306 0.000005184 9 7 -0.000000450 0.000004800 0.000000394 10 6 0.000000068 -0.000000244 -0.000000073 11 6 0.000000399 -0.000000608 -0.000001817 12 6 -0.000000164 -0.000001757 0.000001355 13 6 -0.000000020 -0.000000206 -0.000000159 14 6 0.000000600 0.000000983 -0.000003135 15 6 0.000000452 -0.000000992 -0.000001722 16 6 0.000000187 -0.000001773 -0.000000440 17 6 -0.000000133 0.000001421 0.000000135 18 6 0.000000231 -0.000000699 -0.000001394 19 6 0.000000410 -0.000001669 -0.000000573 20 6 -0.000000079 0.000001536 0.000000018 21 6 -0.000000776 -0.000002882 0.000003597 22 6 0.000000548 -0.000002440 -0.000001601 23 6 -0.000000047 -0.000000020 -0.000000554 24 6 0.000000294 0.000000495 -0.000000936 25 6 -0.000001043 -0.000000448 0.000005307 26 6 0.000000171 -0.000000233 -0.000000985 27 6 -0.000000023 0.000002302 -0.000000651 28 6 0.000000053 0.000000844 -0.000000428 29 6 -0.000000362 0.000003390 -0.000000329 30 6 -0.000000228 0.000002726 -0.000000316 31 6 -0.000000004 0.000003845 -0.000000029 32 1 0.000000629 -0.000001786 -0.000002403 33 1 -0.000000232 -0.000001626 0.000001667 34 1 0.000000041 -0.000003152 0.000000767 35 1 0.000000411 0.000002200 -0.000002584 36 1 0.000000602 0.000001352 -0.000003169 37 1 0.000000883 0.000000741 -0.000004412 38 1 -0.000000532 0.000001437 0.000001925 39 1 -0.000000280 0.000002619 0.000000488 40 1 0.000000372 -0.000002893 -0.000001020 41 1 -0.000000236 0.000002789 0.000000233 42 1 -0.000000326 -0.000004142 0.000003019 43 1 0.000000590 -0.000003420 -0.000001684 44 1 -0.000001328 0.000000442 0.000006185 45 1 0.000000404 -0.000001594 -0.000001378 46 1 -0.000000037 0.000002824 -0.000000541 47 1 0.000000172 0.000000360 -0.000000697 48 1 -0.000000311 0.000004819 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006185 RMS 0.000001817 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 0.000000054 Search for a local minimum. Step number 130 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= -1.14D-11 DEPred=-4.23D-12 R= 2.69D+00 Trust test= 2.69D+00 RLast= 6.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-5.88842661D-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= 1.41320464D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006648 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 -0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 -0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 -0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 -0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 -0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 0.00000 0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 -0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R42 2.03536 0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 -0.00000 0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 0.00000 0.00000 0.00000 0.00000 2.64378 R48 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 0.00000 0.00000 0.00000 0.00000 1.56033 A2 1.86440 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.00000 -0.00001 -0.00001 0.00712 D103 0.00222 0.00000 0.00000 -0.00000 -0.00000 0.00221 D104 -3.13415 -0.00000 0.00000 -0.00001 -0.00001 -3.13416 D105 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D106 0.00050 -0.00000 0.00000 0.00000 0.00000 0.00051 D107 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D108 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14138 D109 -0.00167 -0.00000 0.00000 0.00000 0.00000 -0.00166 D110 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D111 3.13478 -0.00000 0.00000 0.00001 0.00001 3.13479 D112 -0.00398 0.00000 0.00000 0.00001 0.00001 -0.00398 D113 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D114 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D115 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13902 0.00000 0.00000 0.00000 0.00000 3.13903 D120 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D121 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000446 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-4.208713D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563775 2.599338 2 9 0 -3.557638 -0.956637 1.729426 3 9 0 -6.923135 -0.957268 -1.513399 4 8 0 -0.782907 0.324102 -1.209761 5 7 0 -2.191449 1.985871 0.816360 6 7 0 1.565469 -1.040962 0.233158 7 7 0 -1.983738 2.729475 -0.291340 8 7 0 -3.807512 3.454262 0.812094 9 7 0 8.668249 0.759134 -1.745500 10 6 0 -1.504160 -0.181149 -0.113052 11 6 0 -0.862870 -1.542493 0.272642 12 6 0 -1.381601 0.814051 1.060329 13 6 0 -2.968664 -0.393859 -0.487145 14 6 0 -0.774666 -2.470199 -0.935789 15 6 0 0.493709 -1.360425 0.886697 16 6 0 -3.929640 -0.773787 0.442628 17 6 0 -3.407241 -0.212291 -1.795934 18 6 0 2.658688 -0.932240 1.061389 19 6 0 -5.260512 -0.969860 0.133248 20 6 0 -4.733919 -0.398484 -2.159668 21 6 0 -3.287270 2.421178 1.450487 22 6 0 2.399400 -1.179311 2.382281 23 6 0 -5.637029 -0.774489 -1.183373 24 6 0 3.956224 -0.572928 0.480098 25 6 0 -2.977931 3.597060 -0.246046 26 6 0 5.120876 -0.526429 1.254047 27 6 0 4.038301 -0.268143 -0.882565 28 6 0 6.333151 -0.183508 0.688104 29 6 0 5.245859 0.075391 -1.460259 30 6 0 6.401987 0.119866 -0.675900 31 6 0 7.652177 0.472700 -1.265717 32 1 0 -1.515925 -1.984393 1.025778 33 1 0 -0.339409 1.116153 1.146264 34 1 0 -1.705983 0.376716 1.999349 35 1 0 -0.102071 -2.047169 -1.677563 36 1 0 -1.756502 -2.606794 -1.385864 37 1 0 -0.393718 -3.443794 -0.632957 38 1 0 -1.027716 1.260014 -1.300205 39 1 0 -2.679617 0.076324 -2.539469 40 1 0 -5.971671 -1.260283 0.890815 41 1 0 -5.066808 -0.256759 -3.176831 42 1 0 -3.654542 1.967341 2.355648 43 1 0 3.074136 -1.158219 3.220537 44 1 0 -3.100069 4.356501 -0.999972 45 1 0 5.085356 -0.764203 2.307578 46 1 0 3.139073 -0.304108 -1.478874 47 1 0 7.227453 -0.151236 1.293124 48 1 0 5.300279 0.309872 -2.513456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433551 0.000000 3 F 8.724413 4.673594 0.000000 4 O 4.518221 4.240076 6.279848 0.000000 5 N 4.941076 3.370240 6.039760 2.975002 0.000000 6 N 2.557699 5.337804 8.666825 3.075758 4.859657 7 N 5.851978 4.488661 6.283562 2.841006 1.350219 8 N 7.008543 4.512202 5.880189 4.799379 2.183541 9 N 9.328327 12.825416 15.687293 9.476320 11.225019 10 C 3.786424 2.865813 5.650542 1.406504 2.456044 11 C 2.829498 3.118850 6.345017 2.384972 3.809213 12 C 3.543175 2.884123 6.361622 2.398289 1.445177 13 C 4.970130 2.361524 4.124132 2.411468 2.822464 14 C 3.954059 4.139949 6.358165 2.807712 4.993381 15 C 1.743189 4.157722 7.805932 2.976998 4.291004 16 C 5.210339 1.351913 3.580603 3.719903 3.282788 17 C 6.197072 3.606222 3.605042 2.741978 3.624107 18 C 2.533414 6.252166 9.921768 4.310580 5.665619 19 C 6.521202 2.334039 2.340068 4.850460 4.315337 20 C 7.351728 4.101247 2.350015 4.127341 4.583235 21 C 5.785851 3.400079 5.780833 4.212658 1.338818 22 C 1.710243 5.996842 10.106200 5.028926 5.791924 23 C 7.462528 3.583496 1.340296 4.976957 4.846705 24 C 3.971304 7.626676 11.067167 5.110739 6.667414 25 C 6.971835 4.997470 6.157331 4.056985 2.084032 26 C 4.692075 8.702165 12.365378 6.453558 7.744244 27 C 4.963278 8.061936 11.001178 4.868455 6.839350 28 C 6.063135 9.975460 13.460106 7.382266 8.797242 29 C 6.277402 9.420230 12.212846 6.039092 8.009150 30 C 6.748278 10.302358 13.394793 7.207595 8.919414 31 C 8.171021 11.690759 14.647384 8.436579 10.174561 32 H 2.788264 2.391651 6.061379 3.296073 4.032764 33 H 3.236356 3.872149 7.397184 2.524855 2.072510 34 H 3.184846 2.297676 6.429431 3.339645 2.055364 35 H 4.387104 4.973709 6.909540 2.511036 5.181753 36 H 4.820569 3.958806 5.425062 3.093388 5.111902 37 H 3.909441 4.666604 7.042106 3.831607 5.900307 38 H 5.131305 4.526887 6.302202 0.971618 2.522101 39 H 6.390605 4.478994 4.486488 2.329598 3.891821 40 H 6.939266 2.573523 2.603333 5.817728 4.983286 41 H 8.299052 5.180616 2.589145 4.749586 5.407648 42 H 5.648262 2.991854 5.848637 4.864017 2.123768 43 H 2.442403 6.800329 11.063270 6.058185 6.587241 44 H 7.925000 5.990694 6.566246 4.655480 3.121625 45 H 4.420935 8.664447 12.603213 6.927669 7.920765 46 H 4.892849 7.454188 10.083443 3.981080 6.239116 47 H 6.759887 10.823919 14.448715 8.405727 9.670069 48 H 7.098056 9.902969 12.329541 6.221332 8.367953 6 7 8 9 10 6 N 0.000000 7 N 5.204629 0.000000 8 N 7.029305 2.251452 0.000000 9 N 7.589791 10.929851 13.017282 0.000000 10 C 3.206518 2.955252 4.401993 10.345382 0.000000 11 C 2.479904 4.452430 5.824902 10.010625 1.553471 12 C 3.579176 2.420419 3.594076 10.434327 1.543459 13 C 4.636371 3.280798 4.147255 11.761403 1.526422 14 C 2.980836 5.377153 6.881314 10.012635 2.539450 15 C 1.295314 4.924713 6.456569 8.845569 2.526197 16 C 5.505586 4.074076 4.245919 12.878065 2.557920 17 C 5.434312 3.597799 4.517261 12.114606 2.540626 18 C 1.375833 6.065489 7.817627 6.845013 4.390074 19 C 6.827082 4.960102 4.705836 14.160844 3.846156 20 C 6.769097 4.564896 4.953105 13.458444 3.829780 21 C 6.084191 2.197318 1.321158 12.486439 3.520830 22 C 2.309396 6.452810 7.903243 7.752071 4.739282 23 C 7.345308 5.140042 5.021091 14.398228 4.310249 24 C 2.448621 6.839893 8.752376 5.378741 5.506461 25 C 6.510250 1.320293 1.352130 12.080385 4.057653 26 C 3.734686 7.966472 9.785568 4.820147 6.773424 27 C 2.820813 6.752793 8.847878 4.820413 5.596301 28 C 4.865491 8.866534 10.774126 3.501954 7.878154 29 C 4.202282 7.789583 9.926927 3.501660 6.887926 30 C 5.056265 8.790809 10.842795 2.586243 7.931870 31 C 6.448706 9.944511 12.022125 1.159586 9.251738 32 H 3.318629 4.916727 5.905590 10.905243 2.132782 33 H 3.019183 2.715388 4.195970 9.467189 2.150701 34 H 3.978899 3.295433 3.911175 11.036069 2.194125 35 H 2.728368 5.317764 7.084803 9.208608 2.809907 36 H 4.013546 5.452100 6.765654 10.960577 2.750906 37 H 3.219033 6.383895 7.831050 10.050951 3.485432 38 H 3.790817 2.022648 4.123566 9.719101 1.926987 39 H 5.191969 3.546484 4.890357 11.396082 2.708411 40 H 7.568955 5.763616 5.188132 15.011844 4.704353 41 H 7.498673 5.171942 5.591872 13.846752 4.699460 42 H 6.387751 3.221642 2.148695 13.043403 3.915946 43 H 3.348770 7.282138 8.627436 7.722167 5.747023 44 H 7.240197 2.096561 2.144317 12.328429 4.891198 45 H 4.095049 8.302545 9.955653 5.620064 7.044226 46 H 2.439311 6.070919 8.223681 5.636787 4.841508 47 H 5.828654 9.780340 11.619012 3.483949 8.844166 48 H 4.828814 7.990568 10.193053 3.483507 7.232110 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524379 0.000000 14 C 1.526015 3.890906 3.053866 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166209 3.065173 1.390071 3.838190 4.484123 17 C 3.538682 3.648949 1.392209 3.573296 4.871564 18 C 3.660041 4.401530 5.861305 4.259337 2.213818 19 C 4.436958 4.368955 2.443201 4.849399 5.816467 20 C 4.712739 4.803816 2.431765 4.633094 6.126480 21 C 4.793300 2.523224 3.432253 5.994419 5.377191 22 C 3.901908 4.474038 6.137316 4.769767 2.429245 23 C 5.049991 5.066194 2.783844 5.155512 6.497266 24 C 4.920037 5.545517 6.994405 5.290151 3.574141 25 C 5.581892 3.464105 3.998205 6.491667 6.157276 26 C 6.148232 6.642034 8.275868 6.582632 4.716054 27 C 5.194222 5.858439 7.019239 5.293064 4.109440 28 C 7.334996 7.787880 9.378125 7.641142 5.960173 29 C 6.552638 7.128969 8.285260 6.557577 5.491147 30 C 7.512743 8.005037 9.386620 7.634155 6.288141 31 C 8.884457 9.334675 10.684539 8.932031 7.696551 32 H 1.090399 2.801878 2.632334 2.152491 2.108865 33 H 2.847038 1.088493 3.444001 4.169690 2.625814 34 H 2.715828 1.085470 2.893234 4.193723 3.015675 35 H 2.153326 4.161709 3.516801 1.086999 2.720662 36 H 2.163783 4.222154 2.678455 1.088682 3.432408 37 H 2.157581 4.687469 3.994210 1.088447 2.727142 38 H 3.217929 2.428217 2.676498 3.756503 3.736840 39 H 3.718751 3.897131 2.125242 3.561657 4.885986 40 H 5.153797 5.039874 3.415774 5.639968 6.466157 41 H 5.587940 5.716722 3.414003 5.323915 6.974933 42 H 4.944824 2.859054 3.758612 6.230490 5.517230 43 H 4.933332 5.330098 7.130679 5.814604 3.485154 44 H 6.436050 4.443751 4.779768 7.212174 7.011277 45 H 6.334674 6.772595 8.533163 6.911563 4.843305 46 H 4.540589 5.304180 6.188379 4.506022 3.702659 47 H 8.272261 8.666128 10.353213 8.624358 6.853512 48 H 7.012703 7.594317 8.542634 6.864603 6.119971 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619217 6.743746 0.000000 19 C 1.380356 2.780336 7.973493 0.000000 20 C 2.749484 1.388180 8.081505 2.420999 0.000000 21 C 3.411191 4.181962 6.837487 4.138591 4.803801 22 C 6.632002 7.218704 1.368586 7.986005 8.492539 23 C 2.357765 2.379759 8.595508 1.383266 1.382079 24 C 7.888511 7.715634 1.466494 9.231798 9.083908 25 C 4.525961 4.134926 7.348157 5.119648 4.765481 26 C 9.090183 9.062552 2.502833 10.451126 10.430091 27 C 8.093200 7.501563 2.474533 9.380416 8.865653 28 C 10.282683 10.052190 3.768504 11.633540 11.429613 29 C 9.409137 8.664386 3.750664 10.677811 10.015472 30 C 10.430352 9.878550 4.258801 11.741214 11.246272 31 C 11.773303 11.093289 5.685439 13.068115 12.448834 32 H 2.762544 3.831381 4.305309 3.980932 4.797672 33 H 4.117856 4.453414 3.632038 5.440121 5.703949 34 H 2.948167 4.200641 4.652256 4.234416 5.202572 35 H 4.557082 3.782187 4.045579 5.572177 4.940102 36 H 3.380211 2.937132 5.318560 4.155159 3.786874 37 H 4.559447 4.569075 4.300685 5.512994 5.517436 38 H 3.949048 2.841754 4.896190 4.994365 4.150328 39 H 3.343374 1.079620 6.517736 3.859914 2.142392 40 H 2.146495 3.859172 8.638275 1.078888 3.402966 41 H 3.828963 2.159402 8.837538 3.391557 1.079594 42 H 3.353969 4.695486 7.066792 4.018127 5.210591 43 H 7.544365 8.250334 2.210336 8.890062 9.512598 44 H 5.393436 4.647771 8.085992 5.858483 5.159868 45 H 9.205883 9.448155 2.733120 10.573883 10.793896 46 H 7.340264 6.554631 2.660499 8.578764 7.902935 47 H 11.206767 11.074417 4.640828 12.568402 12.452201 48 H 9.752136 8.752622 4.615232 10.962348 10.065388 21 22 23 24 25 21 C 0.000000 22 C 6.794850 0.000000 23 C 4.761394 8.801248 0.000000 24 C 7.897755 2.531738 9.738494 0.000000 25 C 2.087250 7.657513 5.201906 8.123952 0.000000 26 C 8.912009 3.017548 11.033362 1.399133 9.211086 27 C 8.144911 3.765028 9.693239 1.398743 8.035699 28 C 9.995906 4.397301 12.130000 2.417581 10.092650 29 C 9.316086 4.943856 10.919534 2.418359 9.028133 30 C 10.183284 5.202022 12.082852 2.792499 10.012917 31 C 11.438787 6.605202 13.347856 4.219156 11.126569 32 H 4.767294 4.221141 4.829877 5.677536 5.908266 33 H 3.238137 3.781265 6.088228 4.663607 3.880106 34 H 2.642261 4.407043 5.187303 5.938900 4.126774 35 H 6.316353 4.846943 5.700851 4.826867 6.494392 36 H 5.972323 5.788622 4.296142 6.344578 6.424864 37 H 6.863766 4.692660 5.909353 5.329424 7.510091 38 H 3.744355 5.590718 5.039704 5.600787 3.221238 39 H 4.667690 7.183081 3.362910 7.319406 4.212406 40 H 4.590468 8.503285 2.156440 9.960133 5.817964 41 H 5.634730 9.354095 2.137071 9.741058 5.273028 42 H 1.077113 6.822928 4.896177 8.239807 3.143659 43 H 7.510835 1.076284 9.768627 2.937796 8.441409 44 H 3.128142 8.504646 5.726855 8.733908 1.077067 45 H 8.999007 2.718870 11.276364 2.156666 9.516207 46 H 7.570088 4.027606 8.793665 2.139527 7.359124 47 H 10.825963 5.055026 13.115501 3.397024 10.980374 48 H 9.691050 5.882262 11.071119 3.398115 9.191056 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447010 2.446644 1.426657 32 H 6.798889 6.118555 8.060100 7.492984 8.367613 33 H 5.703017 5.019638 6.813376 6.250789 7.054026 34 H 6.926554 6.458952 8.164612 7.770958 8.541786 35 H 6.179495 4.575984 7.105047 5.757850 6.928357 36 H 7.654762 6.269158 8.695755 7.498847 8.631319 37 H 6.517864 5.458008 7.591142 6.698800 7.673534 38 H 6.893531 5.307939 7.760123 6.386446 7.542558 39 H 8.694928 6.927800 9.576781 7.998617 9.270939 40 H 11.122728 10.214144 12.353509 11.538828 12.548578 41 H 11.112800 9.389717 12.037532 10.459830 11.744350 42 H 9.189144 8.640789 10.351854 9.867003 10.664765 43 H 2.907814 4.307818 4.240808 5.305471 5.281128 44 H 9.823825 8.506317 10.604100 9.391181 10.408802 45 H 1.080614 3.394026 2.125299 3.863584 3.378793 46 H 3.383169 1.079578 3.861668 2.140774 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764341 0.000000 33 H 8.372403 3.318447 0.000000 34 H 9.911863 2.561015 1.772582 0.000000 35 H 8.163805 3.051389 4.246991 4.686943 0.000000 36 H 9.900553 2.502254 4.720187 4.512599 1.770709 37 H 8.970827 2.478024 4.895068 4.821553 1.768282 38 H 8.715595 4.021781 2.545521 3.482430 3.454949 39 H 10.417559 4.279219 4.488034 4.651781 3.449036 40 H 13.901909 4.516217 6.118421 4.701564 6.455072 41 H 12.882432 5.766750 6.551515 6.203973 5.486528 42 H 11.966208 4.685983 3.630047 2.540457 6.708437 43 H 6.613987 5.154434 4.596484 5.166901 5.905074 44 H 11.435266 6.842522 4.767329 5.174755 7.103106 45 H 4.570223 6.834383 5.857684 6.893401 6.666089 46 H 4.584427 5.546679 4.583484 6.003010 3.685478 47 H 2.667837 8.937483 7.673671 8.976846 8.132740 48 H 2.667356 8.015639 6.771242 8.334121 5.953128 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935819 4.793014 0.000000 39 H 3.063016 4.609918 2.380268 0.000000 40 H 4.976345 6.180870 5.966167 4.938722 0.000000 41 H 4.437156 6.202117 4.704954 2.493161 4.286208 42 H 6.206785 6.988928 4.556949 5.337471 4.234664 43 H 6.830254 5.665623 6.565832 8.234527 9.341555 44 H 7.102223 8.264601 3.738050 4.568014 6.585548 45 H 7.990474 6.771057 7.381274 9.192125 11.158457 46 H 5.410884 4.801439 4.454271 5.926782 9.462312 47 H 9.691140 8.522498 8.767257 10.624998 13.251743 48 H 7.718585 7.074453 6.512931 7.983355 11.879027 41 42 43 44 45 41 H 0.000000 42 H 6.127760 0.000000 43 H 10.392975 7.469422 0.000000 44 H 5.467079 4.156406 9.292235 0.000000 45 H 11.550008 9.156935 2.243601 10.206012 0.000000 46 H 8.379844 8.125038 4.776838 7.802404 4.282164 47 H 13.082067 11.137106 4.688173 11.499377 2.448147 48 H 10.403731 10.326867 6.323739 9.446252 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901107 0.0620180 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3305433103 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2907278376 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.chk" B after Tr= -0.000000 -0.000003 0.000001 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 115. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3327 1624. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3405. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 3368 3111. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 5 cycles NFock= 5 Conv=0.22D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000578 -0.000003049 -0.000001935 2 9 0.000000446 -0.000003371 -0.000000783 3 9 -0.000000057 0.000000033 -0.000000637 4 8 -0.000000328 0.000001704 0.000000530 5 7 -0.000001051 -0.000002172 0.000002862 6 7 0.000000180 0.000000177 -0.000001328 7 7 -0.000000647 0.000000236 0.000004238 8 7 -0.000000843 -0.000002168 0.000005041 9 7 -0.000000442 0.000004631 0.000000415 10 6 -0.000000086 -0.000000420 0.000000198 11 6 0.000000526 -0.000000696 -0.000001923 12 6 -0.000000087 -0.000002076 0.000001308 13 6 0.000000108 -0.000000166 -0.000000029 14 6 0.000000568 0.000001129 -0.000002962 15 6 0.000000632 -0.000001131 -0.000001853 16 6 0.000000486 -0.000001532 -0.000000652 17 6 -0.000000122 0.000001421 0.000000148 18 6 0.000000445 -0.000000549 -0.000001364 19 6 -0.000000119 -0.000001711 -0.000000934 20 6 -0.000000057 0.000001539 -0.000000023 21 6 -0.000000152 -0.000002679 0.000003805 22 6 0.000000432 -0.000002719 -0.000001676 23 6 0.000000367 -0.000000055 -0.000000062 24 6 0.000000036 0.000000463 -0.000001130 25 6 -0.000001245 -0.000000632 0.000004764 26 6 0.000000241 -0.000000185 -0.000001099 27 6 -0.000000031 0.000002293 -0.000000345 28 6 0.000000053 0.000000902 -0.000000974 29 6 0.000000059 0.000003436 -0.000000107 30 6 -0.000000094 0.000002603 -0.000000214 31 6 -0.000000350 0.000004077 0.000000088 32 1 0.000000591 -0.000001850 -0.000002274 33 1 -0.000000225 -0.000001620 0.000001581 34 1 0.000000029 -0.000003167 0.000000839 35 1 0.000000371 0.000002193 -0.000002569 36 1 0.000000551 0.000001310 -0.000003225 37 1 0.000000915 0.000000699 -0.000004440 38 1 -0.000000416 0.000001406 0.000001854 39 1 -0.000000261 0.000002606 0.000000440 40 1 0.000000493 -0.000002878 -0.000000993 41 1 -0.000000248 0.000002783 0.000000269 42 1 -0.000000437 -0.000004210 0.000003036 43 1 0.000000581 -0.000003433 -0.000001666 44 1 -0.000001404 0.000000486 0.000006225 45 1 0.000000377 -0.000001670 -0.000001273 46 1 -0.000000134 0.000002868 -0.000000578 47 1 0.000000116 0.000000300 -0.000000721 48 1 -0.000000346 0.000004843 0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006225 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000079 Search for a local minimum. Step number 131 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 DE= -4.46D-11 DEPred=-4.21D-11 R= 1.06D+00 Trust test= 1.06D+00 RLast= 2.18D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-8.05642772D-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: 0.62566 0.37434 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002424 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 -0.00000 0.00000 -0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 -0.00000 -0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 -0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 -0.00000 0.00000 -0.00000 2.59995 R12 2.49499 -0.00000 -0.00000 0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 -0.00000 -0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 -0.00000 -0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 0.00000 -0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 -0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 -0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 -0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 0.00000 -0.00000 0.00000 0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 -0.00000 -0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 -0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 -0.00000 -0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 0.00000 -0.00000 0.00000 0.00000 2.58625 R33 2.77127 -0.00000 -0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 -0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 -0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 -0.00000 -0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 0.00000 0.00000 -0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 -0.00000 -0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 -0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 0.00000 0.00000 -0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 -0.00000 -0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 -0.00000 0.00000 -0.00000 2.04131 R49 2.64145 -0.00000 -0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 -0.00000 -0.00000 0.00000 -0.00000 2.69599 A1 1.56033 -0.00000 -0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 0.00000 0.00000 0.00000 0.00000 1.86440 A3 2.09306 -0.00000 0.00000 -0.00000 0.00000 2.09306 A4 1.91285 -0.00000 -0.00000 -0.00000 -0.00000 1.91285 A5 2.26836 0.00000 0.00000 0.00000 0.00000 2.26836 A6 1.95327 -0.00000 -0.00000 -0.00000 -0.00000 1.95327 A7 1.79047 0.00000 0.00000 0.00000 0.00000 1.79047 A8 1.79172 0.00000 0.00000 0.00000 0.00000 1.79172 A9 1.87203 0.00000 0.00000 0.00000 0.00000 1.87203 A10 1.89699 -0.00000 -0.00000 -0.00000 -0.00000 1.89699 A11 1.92939 -0.00000 -0.00000 -0.00000 -0.00000 1.92939 A12 1.92145 0.00000 -0.00000 -0.00000 -0.00000 1.92145 A13 1.91219 -0.00000 0.00000 0.00000 0.00000 1.91219 A14 1.93088 -0.00000 0.00000 -0.00000 -0.00000 1.93088 A15 1.93906 -0.00000 0.00000 -0.00000 -0.00000 1.93906 A16 1.94827 0.00000 -0.00000 -0.00000 -0.00000 1.94826 A17 1.85396 0.00000 0.00000 -0.00000 0.00000 1.85396 A18 1.92373 0.00000 0.00000 0.00000 0.00000 1.92373 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.88394 -0.00000 -0.00000 -0.00000 -0.00000 1.88394 A21 1.92836 -0.00000 -0.00000 -0.00000 -0.00000 1.92835 A22 1.90162 0.00000 -0.00000 -0.00000 -0.00000 1.90162 A23 1.88101 0.00000 0.00000 0.00000 0.00000 1.88101 A24 1.89126 0.00000 -0.00000 -0.00000 -0.00000 1.89125 A25 1.95427 0.00000 0.00000 0.00000 0.00000 1.95427 A26 1.90673 -0.00000 0.00000 0.00000 0.00000 1.90673 A27 2.13819 -0.00000 -0.00000 -0.00000 -0.00000 2.13819 A28 2.11118 0.00000 0.00000 0.00000 0.00000 2.11118 A29 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 A30 1.91725 -0.00000 -0.00000 -0.00000 -0.00000 1.91725 A31 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 A32 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A33 1.90154 -0.00000 -0.00000 -0.00000 -0.00000 1.90154 A34 1.89801 -0.00000 -0.00000 -0.00000 -0.00000 1.89801 A35 1.89487 -0.00000 -0.00000 -0.00000 -0.00000 1.89487 A36 1.98688 0.00000 0.00000 0.00000 0.00000 1.98688 A37 2.11701 -0.00000 0.00000 -0.00000 -0.00000 2.11701 A38 2.17928 0.00000 -0.00000 0.00000 0.00000 2.17928 A39 2.07532 -0.00000 -0.00000 0.00000 -0.00000 2.07532 A40 2.04815 0.00000 -0.00000 -0.00000 -0.00000 2.04815 A41 2.15969 0.00000 0.00000 0.00000 0.00000 2.15969 A42 2.12927 -0.00000 -0.00000 -0.00000 -0.00000 2.12927 A43 2.06007 0.00000 0.00000 0.00000 0.00000 2.06007 A44 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A45 2.00006 -0.00000 0.00000 -0.00000 0.00000 2.00006 A46 2.07577 -0.00000 -0.00000 -0.00000 -0.00000 2.07577 A47 2.20735 0.00000 0.00000 0.00000 0.00000 2.20735 A48 2.04396 -0.00000 -0.00000 -0.00000 -0.00000 2.04396 A49 2.11342 -0.00000 -0.00000 -0.00000 -0.00000 2.11342 A50 2.12580 0.00000 0.00000 0.00000 0.00000 2.12580 A51 2.06677 0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12228 0.00000 0.00000 0.00000 0.00000 2.12228 A53 2.09413 -0.00000 -0.00000 -0.00000 -0.00000 2.09413 A54 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A55 2.14138 0.00000 0.00000 0.00000 0.00000 2.14138 A56 2.21589 -0.00000 -0.00000 -0.00000 -0.00000 2.21589 A57 1.92422 0.00000 -0.00000 0.00000 -0.00000 1.92422 A58 2.10740 -0.00000 0.00000 -0.00000 0.00000 2.10740 A59 2.25156 0.00000 -0.00000 -0.00000 -0.00000 2.25156 A60 2.06724 0.00000 0.00000 0.00000 0.00000 2.06724 A61 2.08310 -0.00000 -0.00000 -0.00000 -0.00000 2.08310 A62 2.13285 0.00000 0.00000 0.00000 0.00000 2.13285 A63 2.12396 0.00000 0.00000 -0.00000 0.00000 2.12396 A64 2.08457 0.00000 -0.00000 0.00000 -0.00000 2.08457 A65 2.07466 -0.00000 0.00000 -0.00000 0.00000 2.07466 A66 2.00363 -0.00000 -0.00000 -0.00000 -0.00000 2.00363 A67 2.12317 0.00000 0.00000 0.00000 0.00000 2.12317 A68 2.15637 0.00000 -0.00000 -0.00000 -0.00000 2.15637 A69 2.10857 0.00000 -0.00000 0.00000 -0.00000 2.10857 A70 2.09974 -0.00000 -0.00000 -0.00000 -0.00000 2.09974 A71 2.07486 0.00000 0.00000 0.00000 0.00000 2.07486 A72 2.10908 -0.00000 -0.00000 0.00000 -0.00000 2.10908 A73 2.07370 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D115 3.13999 -0.00000 -0.00000 -0.00000 -0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13903 -0.00000 -0.00000 0.00000 -0.00000 3.13903 D120 -0.00116 -0.00000 -0.00000 0.00000 -0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 -0.00000 0.00000 0.00057 D122 3.14076 -0.00000 -0.00000 0.00000 -0.00000 3.14076 D123 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 -0.00000 0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.713065D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563772 2.599344 2 9 0 -3.557639 -0.956629 1.729429 3 9 0 -6.923133 -0.957274 -1.513398 4 8 0 -0.782906 0.324096 -1.209762 5 7 0 -2.191447 1.985873 0.816350 6 7 0 1.565468 -1.040961 0.233163 7 7 0 -1.983732 2.729474 -0.291352 8 7 0 -3.807507 3.454268 0.812076 9 7 0 8.668242 0.759145 -1.745502 10 6 0 -1.504159 -0.181151 -0.113051 11 6 0 -0.862870 -1.542494 0.272649 12 6 0 -1.381600 0.814053 1.060325 13 6 0 -2.968663 -0.393861 -0.487144 14 6 0 -0.774668 -2.470206 -0.935777 15 6 0 0.493709 -1.360424 0.886704 16 6 0 -3.929639 -0.773785 0.442630 17 6 0 -3.407239 -0.212300 -1.795935 18 6 0 2.658688 -0.932241 1.061394 19 6 0 -5.260512 -0.969858 0.133251 20 6 0 -4.733916 -0.398494 -2.159668 21 6 0 -3.287267 2.421186 1.450475 22 6 0 2.399401 -1.179311 2.382285 23 6 0 -5.637028 -0.774494 -1.183371 24 6 0 3.956223 -0.572928 0.480101 25 6 0 -2.977925 3.597059 -0.246064 26 6 0 5.120884 -0.526472 1.254039 27 6 0 4.038288 -0.268097 -0.882552 28 6 0 6.333157 -0.183548 0.688094 29 6 0 5.245845 0.075441 -1.460248 30 6 0 6.401982 0.119873 -0.675900 31 6 0 7.652170 0.472710 -1.265719 32 1 0 -1.515926 -1.984390 1.025788 33 1 0 -0.339408 1.116155 1.146259 34 1 0 -1.705983 0.376723 1.999348 35 1 0 -0.102076 -2.047178 -1.677555 36 1 0 -1.756505 -2.606807 -1.385848 37 1 0 -0.393716 -3.443798 -0.632942 38 1 0 -1.027713 1.260008 -1.300209 39 1 0 -2.679614 0.076310 -2.539470 40 1 0 -5.971670 -1.260277 0.890819 41 1 0 -5.066805 -0.256774 -3.176832 42 1 0 -3.654542 1.967353 2.355636 43 1 0 3.074137 -1.158215 3.220541 44 1 0 -3.100060 4.356498 -0.999993 45 1 0 5.085372 -0.764286 2.307561 46 1 0 3.139053 -0.304030 -1.478853 47 1 0 7.227466 -0.151310 1.293105 48 1 0 5.300256 0.309958 -2.513437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433553 0.000000 3 F 8.724414 4.673594 0.000000 4 O 4.518223 4.240076 6.279848 0.000000 5 N 4.941079 3.370238 6.039759 2.975000 0.000000 6 N 2.557699 5.337803 8.666823 3.075756 4.859655 7 N 5.851980 4.488662 6.283564 2.841004 1.350219 8 N 7.008548 4.512203 5.880192 4.799377 2.183541 9 N 9.328327 12.825412 15.687286 9.476312 11.225008 10 C 3.786426 2.865812 5.650541 1.406505 2.456043 11 C 2.829497 3.118849 6.345016 2.384973 3.809213 12 C 3.543178 2.884121 6.361622 2.398289 1.445177 13 C 4.970131 2.361524 4.124132 2.411467 2.822462 14 C 3.954057 4.139947 6.358163 2.807714 4.993380 15 C 1.743190 4.157722 7.805931 2.976999 4.291004 16 C 5.210340 1.351913 3.580603 3.719902 3.282786 17 C 6.197073 3.606222 3.605042 2.741977 3.624106 18 C 2.533414 6.252166 9.921767 4.310580 5.665619 19 C 6.521203 2.334039 2.340068 4.850459 4.315336 20 C 7.351729 4.101246 2.350015 4.127340 4.583234 21 C 5.785856 3.400080 5.780835 4.212656 1.338818 22 C 1.710243 5.996843 10.106201 5.028928 5.791928 23 C 7.462529 3.583495 1.340296 4.976956 4.846703 24 C 3.971303 7.626674 11.067165 5.110737 6.667411 25 C 6.971839 4.997471 6.157333 4.056983 2.084033 26 C 4.692076 8.702171 12.365380 6.453566 7.744265 27 C 4.963277 8.061924 11.001167 4.868436 6.839317 28 C 6.063136 9.975464 13.460106 7.382271 8.797257 29 C 6.277401 9.420219 12.212835 6.039074 8.009118 30 C 6.748278 10.302354 13.394787 7.207588 8.919405 31 C 8.171021 11.690754 14.647377 8.436571 10.174551 32 H 2.788263 2.391651 6.061380 3.296074 4.032763 33 H 3.236360 3.872148 7.397183 2.524854 2.072510 34 H 3.184850 2.297675 6.429431 3.339645 2.055364 35 H 4.387106 4.973706 6.909533 2.511035 5.181749 36 H 4.820566 3.958803 5.425060 3.093395 5.111903 37 H 3.909437 4.666606 7.042109 3.831607 5.900306 38 H 5.131306 4.526887 6.302203 0.971618 2.522098 39 H 6.390606 4.478994 4.486488 2.329597 3.891821 40 H 6.939267 2.573523 2.603335 5.817727 4.983284 41 H 8.299053 5.180616 2.589144 4.749586 5.407648 42 H 5.648268 2.991854 5.848636 4.864016 2.123768 43 H 2.442403 6.800331 11.063272 6.058186 6.587246 44 H 7.925003 5.990696 6.566250 4.655478 3.121625 45 H 4.420936 8.664460 12.603220 6.927686 7.920807 46 H 4.892847 7.454169 10.083427 3.981044 6.239058 47 H 6.759888 10.823927 14.448719 8.405737 9.670097 48 H 7.098054 9.902952 12.329525 6.221304 8.367903 6 7 8 9 10 6 N 0.000000 7 N 5.204624 0.000000 8 N 7.029301 2.251451 0.000000 9 N 7.589789 10.929835 13.017266 0.000000 10 C 3.206516 2.955253 4.401993 10.345375 0.000000 11 C 2.479903 4.452431 5.824903 10.010623 1.553470 12 C 3.579174 2.420420 3.594076 10.434319 1.543458 13 C 4.636370 3.280799 4.147256 11.761396 1.526422 14 C 2.980838 5.377154 6.881314 10.012637 2.539450 15 C 1.295314 4.924712 6.456569 8.845568 2.526196 16 C 5.505585 4.074077 4.245920 12.878059 2.557919 17 C 5.434310 3.597801 4.517262 12.114598 2.540626 18 C 1.375832 6.065487 7.817627 6.845012 4.390074 19 C 6.827081 4.960103 4.705838 14.160839 3.846155 20 C 6.769095 4.564898 4.953107 13.458436 3.829779 21 C 6.084188 2.197318 1.321159 12.486427 3.520830 22 C 2.309396 6.452813 7.903247 7.752071 4.739284 23 C 7.345306 5.140044 5.021093 14.398221 4.310249 24 C 2.448620 6.839887 8.752372 5.378741 5.506458 25 C 6.510246 1.320293 1.352130 12.080367 4.057653 26 C 3.734684 7.966491 9.785590 4.820146 6.773431 27 C 2.820812 6.752753 8.847839 4.820413 5.596285 28 C 4.865489 8.866547 10.774142 3.501954 7.878158 29 C 4.202281 7.789544 9.926888 3.501660 6.887912 30 C 5.056263 8.790796 10.842782 2.586243 7.931865 31 C 6.448705 9.944495 12.022109 1.159586 9.251732 32 H 3.318629 4.916727 5.905591 10.905242 2.132782 33 H 3.019180 2.715387 4.195969 9.467180 2.150701 34 H 3.978898 3.295434 3.911176 11.036064 2.194125 35 H 2.728373 5.317761 7.084799 9.208612 2.809904 36 H 4.013549 5.452104 6.765656 10.960581 2.750908 37 H 3.219032 6.383895 7.831051 10.050951 3.485432 38 H 3.790814 2.022645 4.123564 9.719089 1.926988 39 H 5.191966 3.546487 4.890359 11.396073 2.708411 40 H 7.568954 5.763617 5.188134 15.011838 4.704352 41 H 7.498671 5.171945 5.591874 13.846744 4.699460 42 H 6.387750 3.221642 2.148695 13.043394 3.915946 43 H 3.348770 7.282140 8.627441 7.722167 5.747024 44 H 7.240193 2.096561 2.144317 12.328409 4.891199 45 H 4.095046 8.302586 9.955700 5.620064 7.044241 46 H 2.439311 6.070851 8.223615 5.636787 4.841480 47 H 5.828652 9.780368 11.619045 3.483949 8.844175 48 H 4.828814 7.990507 10.192991 3.483507 7.232088 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053865 0.000000 15 C 1.500173 2.876678 3.848340 2.482304 0.000000 16 C 3.166209 3.065172 1.390071 3.838189 4.484123 17 C 3.538681 3.648949 1.392209 3.573295 4.871563 18 C 3.660041 4.401530 5.861305 4.259337 2.213818 19 C 4.436958 4.368954 2.443201 4.849398 5.816467 20 C 4.712738 4.803816 2.431764 4.633092 6.126480 21 C 4.793301 2.523224 3.432253 5.994419 5.377192 22 C 3.901907 4.474042 6.137318 4.769765 2.429245 23 C 5.049990 5.066193 2.783843 5.155510 6.497265 24 C 4.920036 5.545514 6.994403 5.290151 3.574140 25 C 5.581893 3.464106 3.998206 6.491667 6.157275 26 C 6.148230 6.642050 8.275873 6.582622 4.716053 27 C 5.194221 5.858414 7.019226 5.293077 4.109439 28 C 7.334995 7.787891 9.378128 7.641135 5.960171 29 C 6.552637 7.128946 8.285247 6.557588 5.491146 30 C 7.512742 8.005031 9.386615 7.634156 6.288139 31 C 8.884455 9.334667 10.684532 8.932033 7.696549 32 H 1.090399 2.801877 2.632335 2.152491 2.108864 33 H 2.847038 1.088493 3.444000 4.169690 2.625814 34 H 2.715828 1.085470 2.893233 4.193722 3.015676 35 H 2.153325 4.161707 3.516796 1.086999 2.720664 36 H 2.163783 4.222155 2.678456 1.088682 3.432408 37 H 2.157582 4.687469 3.994211 1.088447 2.727141 38 H 3.217930 2.428216 2.676499 3.756506 3.736840 39 H 3.718750 3.897131 2.125242 3.561656 4.885985 40 H 5.153796 5.039873 3.415774 5.639966 6.466156 41 H 5.587939 5.716722 3.414003 5.323913 6.974932 42 H 4.944825 2.859055 3.758611 6.230489 5.517232 43 H 4.933332 5.330101 7.130680 5.814603 3.485154 44 H 6.436051 4.443752 4.779769 7.212174 7.011276 45 H 6.334671 6.772628 8.533175 6.911546 4.843303 46 H 4.540589 5.304134 6.188356 4.506047 3.702658 47 H 8.272259 8.666149 10.353220 8.624346 6.853510 48 H 7.012702 7.594280 8.542614 6.864621 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619217 6.743745 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081504 2.420999 0.000000 21 C 3.411192 4.181963 6.837487 4.138593 4.803802 22 C 6.632003 7.218705 1.368586 7.986006 8.492540 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888509 7.715630 1.466494 9.231796 9.083904 25 C 4.525962 4.134928 7.348156 5.119649 4.765483 26 C 9.090188 9.062555 2.502832 10.451131 10.430093 27 C 8.093188 7.501550 2.474532 9.380406 8.865641 28 C 10.282686 10.052191 3.768504 11.633542 11.429613 29 C 9.409125 8.664371 3.750664 10.677800 10.015459 30 C 10.430347 9.878543 4.258801 11.741210 11.246266 31 C 11.773297 11.093281 5.685438 13.068109 12.448826 32 H 2.762544 3.831381 4.305308 3.980933 4.797672 33 H 4.117855 4.453413 3.632039 5.440120 5.703948 34 H 2.948166 4.200641 4.652257 4.234415 5.202572 35 H 4.557077 3.782180 4.045583 5.572171 4.940094 36 H 3.380210 2.937134 5.318561 4.155157 3.786875 37 H 4.559450 4.569075 4.300682 5.512997 5.517437 38 H 3.949047 2.841756 4.896189 4.994366 4.150330 39 H 3.343374 1.079620 6.517734 3.859914 2.142392 40 H 2.146494 3.859172 8.638274 1.078888 3.402966 41 H 3.828962 2.159402 8.837536 3.391557 1.079593 42 H 3.353968 4.695486 7.066794 4.018126 5.210590 43 H 7.544367 8.250335 2.210335 8.890063 9.512598 44 H 5.393437 4.647773 8.085991 5.858486 5.159872 45 H 9.205894 9.448164 2.733119 10.573893 10.793904 46 H 7.340244 6.554608 2.660499 8.578747 7.902915 47 H 11.206774 11.074422 4.640827 12.568408 12.452205 48 H 9.752118 8.752601 4.615231 10.962331 10.065369 21 22 23 24 25 21 C 0.000000 22 C 6.794854 0.000000 23 C 4.761395 8.801248 0.000000 24 C 7.897752 2.531738 9.738492 0.000000 25 C 2.087250 7.657517 5.201908 8.123946 0.000000 26 C 8.912030 3.017550 11.033365 1.399133 9.211108 27 C 8.144877 3.765027 9.693228 1.398743 8.035657 28 C 9.995921 4.397302 12.130001 2.417581 10.092665 29 C 9.316052 4.943855 10.919522 2.418359 9.028091 30 C 10.183274 5.202022 12.082846 2.792499 10.012903 31 C 11.438774 6.605202 13.347849 4.219156 11.126552 32 H 4.767295 4.221140 4.829877 5.677535 5.908267 33 H 3.238136 3.781270 6.088227 4.663605 3.880105 34 H 2.642262 4.407047 5.187303 5.938899 4.126775 35 H 6.316350 4.846946 5.700845 4.826871 6.494388 36 H 5.972325 5.788621 4.296141 6.344579 6.424867 37 H 6.863767 4.692654 5.909355 5.329421 7.510092 38 H 3.744353 5.590720 5.039705 5.600783 3.221235 39 H 4.667692 7.183082 3.362910 7.319402 4.212407 40 H 4.590468 8.503286 2.156440 9.960130 5.817966 41 H 5.634731 9.354095 2.137071 9.741055 5.273031 42 H 1.077113 6.822935 4.896176 8.239806 3.143660 43 H 7.510840 1.076284 9.768628 2.937797 8.441412 44 H 3.128142 8.504650 5.726858 8.733902 1.077067 45 H 8.999051 2.718873 11.276372 2.156666 9.516254 46 H 7.570030 4.027604 8.793648 2.139527 7.359054 47 H 10.825993 5.055028 13.115506 3.397024 10.980406 48 H 9.690998 5.882260 11.071101 3.398115 9.190989 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798887 6.118555 8.060098 7.492984 8.367612 33 H 5.703037 5.019607 6.813389 6.250761 7.054019 34 H 6.926569 6.458931 8.164623 7.770938 8.541781 35 H 6.179490 4.576000 7.105044 5.757863 6.928361 36 H 7.654754 6.269170 8.695749 7.498859 8.631321 37 H 6.517845 5.458026 7.591126 6.698815 7.673533 38 H 6.893543 5.307910 7.760130 6.386418 7.542548 39 H 8.694931 6.927785 9.576782 7.998601 9.270932 40 H 11.122731 10.214134 12.353511 11.538817 12.548573 41 H 11.112801 9.389706 12.037531 10.459817 11.744343 42 H 9.189167 8.640760 10.351870 9.866975 10.664758 43 H 2.907818 4.307816 4.240811 5.305470 5.281128 44 H 9.823848 8.506274 10.604115 9.391135 10.408786 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141610 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372394 3.318446 0.000000 34 H 9.911857 2.561014 1.772582 0.000000 35 H 8.163809 3.051389 4.246991 4.686942 0.000000 36 H 9.900557 2.502253 4.720188 4.512599 1.770709 37 H 8.970827 2.478026 4.895067 4.821553 1.768282 38 H 8.715583 4.021781 2.545518 3.482429 3.454948 39 H 10.417550 4.279219 4.488034 4.651782 3.449028 40 H 13.901904 4.516217 6.118420 4.701563 6.455067 41 H 12.882423 5.766751 6.551514 6.203973 5.486521 42 H 11.966199 4.685984 3.630048 2.540458 6.708435 43 H 6.613988 5.154434 4.596488 5.166905 5.905077 44 H 11.435247 6.842523 4.767329 5.174757 7.103102 45 H 4.570224 6.834378 5.857723 6.893432 6.666077 46 H 4.584428 5.546680 4.583430 6.002973 3.685508 47 H 2.667837 8.937479 7.673696 8.976865 8.132732 48 H 2.667356 8.015640 6.771199 8.334091 5.953149 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935826 4.793015 0.000000 39 H 3.063020 4.609918 2.380271 0.000000 40 H 4.976342 6.180873 5.966167 4.938723 0.000000 41 H 4.437157 6.202117 4.704956 2.493162 4.286208 42 H 6.206785 6.988930 4.556947 5.337471 4.234662 43 H 6.830252 5.665618 6.565833 8.234528 9.341556 44 H 7.102228 8.264602 3.738048 4.568017 6.585550 45 H 7.990459 6.771023 7.381299 9.192134 11.158466 46 H 5.410907 4.801476 4.454219 5.926757 9.462295 47 H 9.691129 8.522474 8.767273 10.625003 13.251749 48 H 7.718604 7.074480 6.512888 7.983332 11.879012 41 42 43 44 45 41 H 0.000000 42 H 6.127759 0.000000 43 H 10.392975 7.469429 0.000000 44 H 5.467083 4.156406 9.292238 0.000000 45 H 11.550015 9.156979 2.243608 10.206059 0.000000 46 H 8.379825 8.124987 4.776835 7.802330 4.282164 47 H 13.082070 11.137136 4.688178 11.499410 2.448148 48 H 10.403713 10.326821 6.323737 9.446180 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901104 0.0620181 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3308792649 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2910637888 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2028. Iteration 1 A*A^-1 deviation from orthogonality is 3.45D-15 for 1329 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2028. Iteration 1 A^-1*A deviation from orthogonality is 3.48D-15 for 1329 229. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000703 -0.000003242 -0.000002053 2 9 0.000000399 -0.000003314 -0.000000821 3 9 0.000000093 0.000000044 -0.000000535 4 8 -0.000000236 0.000001382 0.000000648 5 7 -0.000000465 -0.000001592 0.000002791 6 7 0.000000319 0.000000161 -0.000001474 7 7 -0.000000939 -0.000000261 0.000004110 8 7 -0.000001114 -0.000002040 0.000005109 9 7 -0.000000433 0.000004767 0.000000398 10 6 -0.000000024 -0.000000253 0.000000048 11 6 0.000000438 -0.000000620 -0.000001886 12 6 -0.000000206 -0.000001756 0.000001355 13 6 0.000000033 -0.000000227 -0.000000152 14 6 0.000000585 0.000001025 -0.000003094 15 6 0.000000323 -0.000001099 -0.000001637 16 6 0.000000256 -0.000001708 -0.000000604 17 6 -0.000000107 0.000001416 0.000000201 18 6 0.000000414 -0.000000691 -0.000001220 19 6 0.000000256 -0.000001678 -0.000000693 20 6 -0.000000108 0.000001529 0.000000020 21 6 -0.000000462 -0.000003006 0.000003665 22 6 0.000000494 -0.000002478 -0.000001689 23 6 0.000000112 -0.000000026 -0.000000394 24 6 0.000000191 0.000000479 -0.000000948 25 6 -0.000000854 -0.000000617 0.000005093 26 6 0.000000198 -0.000000224 -0.000001022 27 6 -0.000000068 0.000002286 -0.000000547 28 6 0.000000055 0.000000854 -0.000000541 29 6 -0.000000263 0.000003416 -0.000000340 30 6 -0.000000166 0.000002692 -0.000000214 31 6 -0.000000068 0.000003900 -0.000000023 32 1 0.000000633 -0.000001800 -0.000002379 33 1 -0.000000261 -0.000001641 0.000001650 34 1 0.000000056 -0.000003149 0.000000785 35 1 0.000000405 0.000002195 -0.000002587 36 1 0.000000593 0.000001343 -0.000003181 37 1 0.000000896 0.000000719 -0.000004417 38 1 -0.000000488 0.000001432 0.000001887 39 1 -0.000000285 0.000002613 0.000000468 40 1 0.000000405 -0.000002887 -0.000001020 41 1 -0.000000234 0.000002787 0.000000237 42 1 -0.000000404 -0.000004186 0.000003112 43 1 0.000000562 -0.000003428 -0.000001714 44 1 -0.000001379 0.000000480 0.000006195 45 1 0.000000396 -0.000001615 -0.000001363 46 1 -0.000000071 0.000002843 -0.000000565 47 1 0.000000144 0.000000337 -0.000000715 48 1 -0.000000321 0.000004839 0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006195 RMS 0.000001817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000032 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= 5.50D-11 DEPred=-1.71D-11 R=-3.21D+00 Trust test=-3.21D+00 RLast= 8.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-1.19927163D-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= 1.41320465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002687 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 -0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 -0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 -0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 -0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 -0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 -0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 -0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 -0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 -0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 -0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 -0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 -0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 -0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 0.00000 0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 0.00000 0.00000 0.00000 0.00000 2.64378 R48 2.04131 0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 0.00000 0.00000 0.00000 0.00000 1.56033 A2 1.86440 0.00000 0.00000 0.00000 0.00000 1.86440 A3 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A4 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A5 2.26836 -0.00000 0.00000 -0.00000 -0.00000 2.26836 A6 1.95327 -0.00000 0.00000 0.00000 0.00000 1.95327 A7 1.79047 0.00000 0.00000 0.00000 0.00000 1.79047 A8 1.79172 -0.00000 0.00000 -0.00000 -0.00000 1.79172 A9 1.87203 0.00000 0.00000 -0.00000 -0.00000 1.87203 A10 1.89699 0.00000 0.00000 0.00000 0.00000 1.89699 A11 1.92939 -0.00000 0.00000 0.00000 0.00000 1.92939 A12 1.92145 -0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91219 0.00000 0.00000 -0.00000 -0.00000 1.91219 A14 1.93088 0.00000 0.00000 0.00000 0.00000 1.93088 A15 1.93906 0.00000 0.00000 0.00000 0.00000 1.93906 A16 1.94826 -0.00000 0.00000 0.00000 0.00000 1.94827 A17 1.85396 -0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92373 0.00000 0.00000 -0.00000 -0.00000 1.92373 A19 1.91261 -0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.88394 0.00000 0.00000 -0.00000 -0.00000 1.88394 A21 1.92835 0.00000 0.00000 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2.10740 A59 2.25156 -0.00000 0.00000 0.00000 0.00000 2.25156 A60 2.06724 0.00000 0.00000 -0.00000 -0.00000 2.06724 A61 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A62 2.13285 -0.00000 0.00000 -0.00000 -0.00000 2.13285 A63 2.12396 -0.00000 0.00000 -0.00000 -0.00000 2.12396 A64 2.08457 -0.00000 0.00000 0.00000 0.00000 2.08457 A65 2.07466 0.00000 0.00000 -0.00000 -0.00000 2.07465 A66 2.00363 0.00000 0.00000 0.00000 0.00000 2.00363 A67 2.12317 0.00000 0.00000 -0.00000 -0.00000 2.12317 A68 2.15637 -0.00000 0.00000 -0.00000 -0.00000 2.15637 A69 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A70 2.09974 -0.00000 0.00000 0.00000 0.00000 2.09974 A71 2.07486 -0.00000 0.00000 -0.00000 -0.00000 2.07486 A72 2.10908 0.00000 0.00000 0.00000 0.00000 2.10908 A73 2.07370 0.00000 0.00000 0.00000 0.00000 2.07370 A74 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A75 2.09040 -0.00000 0.00000 0.00000 0.00000 2.09040 A76 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A77 2.09308 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00116 D121 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-7.111342D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747127 -1.563775 2.599336 2 9 0 -3.557637 -0.956640 1.729426 3 9 0 -6.923135 -0.957269 -1.513398 4 8 0 -0.782909 0.324104 -1.209762 5 7 0 -2.191449 1.985870 0.816360 6 7 0 1.565469 -1.040961 0.233157 7 7 0 -1.983737 2.729476 -0.291339 8 7 0 -3.807510 3.454264 0.812095 9 7 0 8.668251 0.759131 -1.745498 10 6 0 -1.504160 -0.181149 -0.113052 11 6 0 -0.862870 -1.542493 0.272641 12 6 0 -1.381602 0.814050 1.060329 13 6 0 -2.968665 -0.393859 -0.487145 14 6 0 -0.774666 -2.470198 -0.935791 15 6 0 0.493709 -1.360425 0.886696 16 6 0 -3.929640 -0.773789 0.442628 17 6 0 -3.407242 -0.212290 -1.795934 18 6 0 2.658688 -0.932240 1.061388 19 6 0 -5.260512 -0.969861 0.133249 20 6 0 -4.733920 -0.398483 -2.159667 21 6 0 -3.287269 2.421179 1.450488 22 6 0 2.399399 -1.179312 2.382280 23 6 0 -5.637030 -0.774490 -1.183372 24 6 0 3.956224 -0.572928 0.480098 25 6 0 -2.977929 3.597061 -0.246045 26 6 0 5.120875 -0.526424 1.254049 27 6 0 4.038302 -0.268148 -0.882566 28 6 0 6.333150 -0.183503 0.688106 29 6 0 5.245861 0.075386 -1.460260 30 6 0 6.401987 0.119865 -0.675900 31 6 0 7.652178 0.472699 -1.265717 32 1 0 -1.515925 -1.984394 1.025776 33 1 0 -0.339409 1.116152 1.146264 34 1 0 -1.705984 0.376715 1.999349 35 1 0 -0.102074 -2.047166 -1.677566 36 1 0 -1.756503 -2.606796 -1.385864 37 1 0 -0.393716 -3.443792 -0.632961 38 1 0 -1.027717 1.260016 -1.300204 39 1 0 -2.679619 0.076326 -2.539469 40 1 0 -5.971670 -1.260286 0.890816 41 1 0 -5.066810 -0.256757 -3.176830 42 1 0 -3.654542 1.967342 2.355648 43 1 0 3.074135 -1.158220 3.220536 44 1 0 -3.100066 4.356503 -0.999971 45 1 0 5.085354 -0.764194 2.307581 46 1 0 3.139075 -0.304117 -1.478877 47 1 0 7.227451 -0.151227 1.293127 48 1 0 5.300281 0.309863 -2.513458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433548 0.000000 3 F 8.724411 4.673594 0.000000 4 O 4.518221 4.240076 6.279848 0.000000 5 N 4.941074 3.370241 6.039759 2.975000 0.000000 6 N 2.557699 5.337803 8.666825 3.075759 4.859657 7 N 5.851975 4.488663 6.283564 2.841004 1.350219 8 N 7.008542 4.512206 5.880192 4.799377 2.183541 9 N 9.328327 12.825416 15.687295 9.476322 11.225021 10 C 3.786423 2.865812 5.650542 1.406505 2.456043 11 C 2.829497 3.118849 6.345017 2.384972 3.809213 12 C 3.543173 2.884122 6.361622 2.398289 1.445177 13 C 4.970128 2.361524 4.124132 2.411467 2.822463 14 C 3.954059 4.139947 6.358164 2.807712 4.993381 15 C 1.743189 4.157721 7.805931 2.976999 4.291004 16 C 5.210337 1.351913 3.580603 3.719903 3.282788 17 C 6.197071 3.606222 3.605042 2.741978 3.624106 18 C 2.533414 6.252165 9.921768 4.310581 5.665619 19 C 6.521200 2.334039 2.340068 4.850459 4.315338 20 C 7.351727 4.101246 2.350015 4.127340 4.583234 21 C 5.785850 3.400083 5.780835 4.212657 1.338818 22 C 1.710243 5.996840 10.106199 5.028927 5.791923 23 C 7.462527 3.583495 1.340296 4.976956 4.846704 24 C 3.971303 7.626675 11.067168 5.110741 6.667414 25 C 6.971833 4.997473 6.157333 4.056983 2.084032 26 C 4.692075 8.702163 12.365378 6.453558 7.744242 27 C 4.963278 8.061936 11.001179 4.868459 6.839353 28 C 6.063136 9.975458 13.460106 7.382267 8.797240 29 C 6.277402 9.420230 12.212848 6.039095 8.009153 30 C 6.748278 10.302358 13.394794 7.207597 8.919415 31 C 8.171021 11.690759 14.647386 8.436581 10.174563 32 H 2.788263 2.391650 6.061379 3.296074 4.032764 33 H 3.236354 3.872149 7.397184 2.524855 2.072510 34 H 3.184844 2.297676 6.429430 3.339645 2.055364 35 H 4.387106 4.973707 6.909537 2.511035 5.181751 36 H 4.820568 3.958804 5.425061 3.093391 5.111903 37 H 3.909442 4.666604 7.042108 3.831607 5.900306 38 H 5.131303 4.526888 6.302203 0.971618 2.522099 39 H 6.390605 4.478994 4.486488 2.329598 3.891820 40 H 6.939263 2.573523 2.603334 5.817728 4.983286 41 H 8.299051 5.180616 2.589144 4.749586 5.407647 42 H 5.648262 2.991858 5.848638 4.864017 2.123768 43 H 2.442403 6.800327 11.063269 6.058185 6.587241 44 H 7.924998 5.990698 6.566250 4.655478 3.121625 45 H 4.420935 8.664444 12.603212 6.927668 7.920761 46 H 4.892849 7.454190 10.083446 3.981085 6.239122 47 H 6.759887 10.823916 14.448715 8.405727 9.670066 48 H 7.098056 9.902970 12.329544 6.221336 8.367958 6 7 8 9 10 6 N 0.000000 7 N 5.204628 0.000000 8 N 7.029305 2.251452 0.000000 9 N 7.589791 10.929853 13.017282 0.000000 10 C 3.206518 2.955252 4.401993 10.345383 0.000000 11 C 2.479904 4.452430 5.824903 10.010626 1.553471 12 C 3.579176 2.420419 3.594076 10.434329 1.543458 13 C 4.636372 3.280799 4.147256 11.761405 1.526422 14 C 2.980837 5.377153 6.881315 10.012636 2.539450 15 C 1.295314 4.924712 6.456569 8.845569 2.526197 16 C 5.505586 4.074078 4.245922 12.878066 2.557920 17 C 5.434313 3.597799 4.517261 12.114608 2.540626 18 C 1.375833 6.065487 7.817626 6.845013 4.390074 19 C 6.827082 4.960104 4.705840 14.160846 3.846156 20 C 6.769097 4.564897 4.953107 13.458446 3.829780 21 C 6.084191 2.197318 1.321159 12.486440 3.520831 22 C 2.309396 6.452809 7.903242 7.752072 4.739282 23 C 7.345308 5.140043 5.021094 14.398230 4.310249 24 C 2.448621 6.839892 8.752375 5.378742 5.506461 25 C 6.510249 1.320293 1.352131 12.080386 4.057653 26 C 3.734686 7.966468 9.785564 4.820147 6.773424 27 C 2.820812 6.752795 8.847881 4.820413 5.596303 28 C 4.865491 8.866531 10.774123 3.501954 7.878153 29 C 4.202282 7.789586 9.926930 3.501660 6.887928 30 C 5.056265 8.790809 10.842794 2.586243 7.931871 31 C 6.448706 9.944511 12.022125 1.159586 9.251739 32 H 3.318629 4.916727 5.905592 10.905243 2.132782 33 H 3.019183 2.715387 4.195969 9.467191 2.150701 34 H 3.978900 3.295434 3.911176 11.036071 2.194125 35 H 2.728371 5.317762 7.084801 9.208611 2.809906 36 H 4.013547 5.452102 6.765656 10.960579 2.750907 37 H 3.219031 6.383895 7.831051 10.050948 3.485432 38 H 3.790818 2.022646 4.123565 9.719103 1.926988 39 H 5.191970 3.546484 4.890357 11.396085 2.708411 40 H 7.568955 5.763618 5.188137 15.011845 4.704352 41 H 7.498674 5.171942 5.591873 13.846755 4.699460 42 H 6.387752 3.221642 2.148695 13.043405 3.915947 43 H 3.348770 7.282136 8.627435 7.722167 5.747023 44 H 7.240196 2.096561 2.144317 12.328430 4.891199 45 H 4.095049 8.302539 9.955646 5.620064 7.044225 46 H 2.439310 6.070925 8.223687 5.636787 4.841511 47 H 5.828654 9.780335 11.619007 3.483949 8.844166 48 H 4.828814 7.990573 10.193058 3.483507 7.232113 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053866 0.000000 15 C 1.500173 2.876678 3.848340 2.482304 0.000000 16 C 3.166209 3.065172 1.390071 3.838190 4.484122 17 C 3.538682 3.648949 1.392209 3.573296 4.871564 18 C 3.660041 4.401530 5.861306 4.259338 2.213818 19 C 4.436958 4.368954 2.443201 4.849399 5.816467 20 C 4.712739 4.803815 2.431764 4.633094 6.126480 21 C 4.793301 2.523224 3.432254 5.994420 5.377191 22 C 3.901907 4.474038 6.137316 4.769767 2.429245 23 C 5.049990 5.066193 2.783843 5.155512 6.497265 24 C 4.920037 5.545517 6.994406 5.290151 3.574141 25 C 5.581893 3.464105 3.998206 6.491667 6.157275 26 C 6.148232 6.642033 8.275867 6.582633 4.716054 27 C 5.194222 5.858442 7.019241 5.293064 4.109440 28 C 7.334997 7.787879 9.378125 7.641144 5.960173 29 C 6.552638 7.128972 8.285262 6.557576 5.491147 30 C 7.512744 8.005038 9.386621 7.634155 6.288141 31 C 8.884457 9.334676 10.684540 8.932032 7.696551 32 H 1.090399 2.801878 2.632334 2.152491 2.108864 33 H 2.847038 1.088493 3.444001 4.169690 2.625813 34 H 2.715828 1.085470 2.893233 4.193723 3.015676 35 H 2.153326 4.161708 3.516798 1.086999 2.720663 36 H 2.163783 4.222155 2.678455 1.088682 3.432408 37 H 2.157582 4.687469 3.994211 1.088447 2.727141 38 H 3.217930 2.428216 2.676499 3.756504 3.736840 39 H 3.718751 3.897131 2.125242 3.561658 4.885987 40 H 5.153796 5.039874 3.415774 5.639967 6.466156 41 H 5.587940 5.716721 3.414003 5.323915 6.974933 42 H 4.944826 2.859055 3.758613 6.230491 5.517231 43 H 4.933332 5.330097 7.130678 5.814604 3.485154 44 H 6.436050 4.443752 4.779769 7.212173 7.011276 45 H 6.334674 6.772592 8.533162 6.911566 4.843305 46 H 4.540589 5.304185 6.188382 4.506020 3.702658 47 H 8.272261 8.666126 10.353212 8.624360 6.853512 48 H 7.012703 7.594321 8.542636 6.864602 6.119971 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619216 6.743747 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081506 2.420999 0.000000 21 C 3.411194 4.181962 6.837487 4.138594 4.803802 22 C 6.632001 7.218704 1.368586 7.986004 8.492539 23 C 2.357765 2.379759 8.595508 1.383266 1.382079 24 C 7.888510 7.715634 1.466494 9.231798 9.083908 25 C 4.525964 4.134926 7.348156 5.119651 4.765482 26 C 9.090182 9.062552 2.502832 10.451126 10.430091 27 C 8.093201 7.501566 2.474533 9.380417 8.865655 28 C 10.282682 10.052190 3.768504 11.633539 11.429614 29 C 9.409138 8.664388 3.750664 10.677813 10.015475 30 C 10.430352 9.878552 4.258801 11.741215 11.246274 31 C 11.773303 11.093291 5.685439 13.068116 12.448836 32 H 2.762543 3.831381 4.305309 3.980932 4.797672 33 H 4.117856 4.453413 3.632038 5.440120 5.703948 34 H 2.948167 4.200641 4.652256 4.234415 5.202571 35 H 4.557079 3.782184 4.045582 5.572174 4.940099 36 H 3.380210 2.937134 5.318561 4.155158 3.786876 37 H 4.559448 4.569076 4.300684 5.512995 5.517437 38 H 3.949048 2.841755 4.896190 4.994367 4.150330 39 H 3.343374 1.079620 6.517737 3.859914 2.142392 40 H 2.146494 3.859172 8.638274 1.078888 3.402966 41 H 3.828963 2.159402 8.837538 3.391557 1.079594 42 H 3.353971 4.695486 7.066793 4.018129 5.210591 43 H 7.544364 8.250334 2.210335 8.890060 9.512597 44 H 5.393438 4.647772 8.085991 5.858487 5.159870 45 H 9.205881 9.448154 2.733120 10.573881 10.793895 46 H 7.340265 6.554634 2.660499 8.578766 7.902938 47 H 11.206766 11.074417 4.640828 12.568401 12.452201 48 H 9.752137 8.752625 4.615232 10.962350 10.065392 21 22 23 24 25 21 C 0.000000 22 C 6.794849 0.000000 23 C 4.761396 8.801247 0.000000 24 C 7.897755 2.531738 9.738495 0.000000 25 C 2.087250 7.657512 5.201908 8.123951 0.000000 26 C 8.912005 3.017548 11.033361 1.399133 9.211082 27 C 8.144913 3.765029 9.693240 1.398743 8.035701 28 C 9.995903 4.397301 12.130000 2.417581 10.092646 29 C 9.316088 4.943856 10.919536 2.418359 9.028135 30 C 10.183284 5.202022 12.082853 2.792499 10.012917 31 C 11.438787 6.605202 13.347857 4.219156 11.126569 32 H 4.767296 4.221140 4.829877 5.677536 5.908267 33 H 3.238136 3.781265 6.088227 4.663608 3.880106 34 H 2.642262 4.407043 5.187303 5.938901 4.126775 35 H 6.316352 4.846946 5.700848 4.826870 6.494389 36 H 5.972325 5.788622 4.296142 6.344579 6.424866 37 H 6.863767 4.692658 5.909354 5.329422 7.510091 38 H 3.744354 5.590718 5.039705 5.600788 3.221235 39 H 4.667690 7.183082 3.362910 7.319408 4.212405 40 H 4.590471 8.503283 2.156440 9.960132 5.817968 41 H 5.634730 9.354095 2.137071 9.741059 5.273029 42 H 1.077113 6.822928 4.896178 8.239807 3.143660 43 H 7.510834 1.076284 9.768626 2.937796 8.441408 44 H 3.128142 8.504645 5.726858 8.733907 1.077067 45 H 8.999001 2.718870 11.276363 2.156666 9.516201 46 H 7.570093 4.027607 8.793667 2.139527 7.359130 47 H 10.825958 5.055026 13.115501 3.397024 10.980368 48 H 9.691055 5.882262 11.071121 3.398115 9.191060 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447010 2.446644 1.426658 32 H 6.798889 6.118554 8.060100 7.492984 8.367612 33 H 5.703015 5.019641 6.813374 6.250792 7.054027 34 H 6.926552 6.458955 8.164611 7.770961 8.541787 35 H 6.179499 4.575985 7.105051 5.757851 6.928360 36 H 7.654764 6.269158 8.695757 7.498848 8.631320 37 H 6.517864 5.458004 7.591142 6.698795 7.673531 38 H 6.893530 5.307942 7.760122 6.386449 7.542559 39 H 8.694929 6.927803 9.576782 7.998620 9.270942 40 H 11.122726 10.214145 12.353508 11.538828 12.548578 41 H 11.112800 9.389720 12.037533 10.459833 11.744352 42 H 9.189142 8.640793 10.351852 9.867007 10.664766 43 H 2.907814 4.307818 4.240809 5.305471 5.281128 44 H 9.823821 8.506320 10.604095 9.391183 10.408801 45 H 1.080614 3.394026 2.125299 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140774 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764341 0.000000 33 H 8.372404 3.318447 0.000000 34 H 9.911864 2.561015 1.772582 0.000000 35 H 8.163808 3.051389 4.246991 4.686943 0.000000 36 H 9.900555 2.502254 4.720188 4.512600 1.770709 37 H 8.970824 2.478025 4.895068 4.821554 1.768282 38 H 8.715597 4.021781 2.545519 3.482430 3.454948 39 H 10.417561 4.279220 4.488034 4.651781 3.449034 40 H 13.901910 4.516216 6.118421 4.701563 6.455069 41 H 12.882434 5.766751 6.551514 6.203972 5.486526 42 H 11.966209 4.685985 3.630047 2.540458 6.708437 43 H 6.613988 5.154433 4.596483 5.166900 5.905077 44 H 11.435266 6.842523 4.767329 5.174756 7.103103 45 H 4.570223 6.834383 5.857680 6.893398 6.666094 46 H 4.584428 5.546678 4.583490 6.003014 3.685477 47 H 2.667838 8.937482 7.673669 8.976844 8.132744 48 H 2.667357 8.015638 6.771246 8.334125 5.953129 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935822 4.793014 0.000000 39 H 3.063019 4.609919 2.380269 0.000000 40 H 4.976343 6.180871 5.966168 4.938723 0.000000 41 H 4.437158 6.202118 4.704955 2.493162 4.286208 42 H 6.206787 6.988931 4.556948 5.337470 4.234666 43 H 6.830253 5.665622 6.565831 8.234528 9.341552 44 H 7.102225 8.264601 3.738048 4.568013 6.585552 45 H 7.990477 6.771059 7.381271 9.192125 11.158454 46 H 5.410884 4.801432 4.454277 5.926786 9.462313 47 H 9.691142 8.522499 8.767255 10.624999 13.251741 48 H 7.718586 7.074447 6.512936 7.983359 11.879029 41 42 43 44 45 41 H 0.000000 42 H 6.127759 0.000000 43 H 10.392974 7.469422 0.000000 44 H 5.467080 4.156406 9.292234 0.000000 45 H 11.550008 9.156931 2.243601 10.206005 0.000000 46 H 8.379847 8.125044 4.776839 7.802410 4.282164 47 H 13.082068 11.137103 4.688174 11.499371 2.448147 48 H 10.403735 10.326872 6.323739 9.446257 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901107 0.0620180 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3305332049 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2907177336 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2933. Iteration 1 A*A^-1 deviation from orthogonality is 4.18D-15 for 1329 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2933. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3131 620. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000539 -0.000003192 -0.000001922 2 9 0.000000423 -0.000003341 -0.000000800 3 9 0.000000059 0.000000042 -0.000000574 4 8 -0.000000257 0.000001492 0.000000583 5 7 -0.000000763 -0.000002004 0.000003101 6 7 0.000000231 0.000000117 -0.000001267 7 7 -0.000000674 0.000000053 0.000003902 8 7 -0.000000704 -0.000002281 0.000004990 9 7 -0.000000401 0.000004720 0.000000385 10 6 0.000000005 -0.000000356 0.000000075 11 6 0.000000484 -0.000000658 -0.000001835 12 6 -0.000000099 -0.000001983 0.000001293 13 6 0.000000105 -0.000000159 -0.000000060 14 6 0.000000585 0.000001082 -0.000003030 15 6 0.000000641 -0.000001035 -0.000001862 16 6 0.000000302 -0.000001641 -0.000000557 17 6 -0.000000138 0.000001422 0.000000100 18 6 0.000000298 -0.000000600 -0.000001537 19 6 0.000000090 -0.000001688 -0.000000811 20 6 -0.000000103 0.000001528 -0.000000002 21 6 -0.000000552 -0.000002651 0.000003679 22 6 0.000000500 -0.000002582 -0.000001655 23 6 0.000000189 -0.000000043 -0.000000250 24 6 0.000000065 0.000000470 -0.000001089 25 6 -0.000001359 -0.000000459 0.000005120 26 6 0.000000246 -0.000000216 -0.000001064 27 6 0.000000003 0.000002321 -0.000000479 28 6 0.000000136 0.000000909 -0.000000925 29 6 -0.000000030 0.000003438 -0.000000094 30 6 -0.000000129 0.000002662 -0.000000246 31 6 -0.000000407 0.000003913 0.000000138 32 1 0.000000605 -0.000001827 -0.000002340 33 1 -0.000000217 -0.000001613 0.000001619 34 1 0.000000027 -0.000003152 0.000000808 35 1 0.000000389 0.000002194 -0.000002575 36 1 0.000000564 0.000001325 -0.000003205 37 1 0.000000900 0.000000715 -0.000004428 38 1 -0.000000477 0.000001425 0.000001893 39 1 -0.000000254 0.000002615 0.000000450 40 1 0.000000451 -0.000002879 -0.000001010 41 1 -0.000000237 0.000002785 0.000000248 42 1 -0.000000371 -0.000004190 0.000003023 43 1 0.000000617 -0.000003433 -0.000001625 44 1 -0.000001343 0.000000411 0.000006240 45 1 0.000000383 -0.000001672 -0.000001266 46 1 -0.000000089 0.000002868 -0.000000544 47 1 0.000000114 0.000000297 -0.000000710 48 1 -0.000000348 0.000004851 0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006240 RMS 0.000001819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000052 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= 2.27D-12 DEPred=-7.11D-12 R=-3.20D-01 Trust test=-3.20D-01 RLast= 8.89D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-3.63102510D-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= 1.41320466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004336 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 -0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 -0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 -0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 -0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 -0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 -0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 -0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 -0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 -0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 -0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 0.00000 0.00000 0.00000 0.00000 1.86440 A3 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A4 1.91285 -0.00000 0.00000 -0.00000 -0.00000 1.91285 A5 2.26836 0.00000 0.00000 0.00000 0.00000 2.26836 A6 1.95327 -0.00000 0.00000 -0.00000 -0.00000 1.95327 A7 1.79047 0.00000 0.00000 0.00000 0.00000 1.79047 A8 1.79172 0.00000 0.00000 0.00000 0.00000 1.79172 A9 1.87203 0.00000 0.00000 0.00000 0.00000 1.87204 A10 1.89699 -0.00000 0.00000 -0.00000 -0.00000 1.89699 A11 1.92939 0.00000 0.00000 -0.00000 -0.00000 1.92939 A12 1.92145 0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91219 -0.00000 0.00000 0.00000 0.00000 1.91219 A14 1.93088 -0.00000 0.00000 0.00000 0.00000 1.93088 A15 1.93906 -0.00000 0.00000 -0.00000 -0.00000 1.93906 A16 1.94827 0.00000 0.00000 -0.00000 -0.00000 1.94826 A17 1.85396 0.00000 0.00000 0.00000 0.00000 1.85396 A18 1.92373 0.00000 0.00000 0.00000 0.00000 1.92373 A19 1.91261 0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.88394 -0.00000 0.00000 -0.00000 -0.00000 1.88394 A21 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A22 1.90162 0.00000 0.00000 -0.00000 -0.00000 1.90162 A23 1.88101 0.00000 0.00000 -0.00000 -0.00000 1.88101 A24 1.89126 0.00000 0.00000 -0.00000 -0.00000 1.89125 A25 1.95427 0.00000 0.00000 0.00000 0.00000 1.95427 A26 1.90673 -0.00000 0.00000 0.00000 0.00000 1.90673 A27 2.13819 -0.00000 0.00000 -0.00000 -0.00000 2.13819 A28 2.11118 0.00000 0.00000 0.00000 0.00000 2.11118 A29 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 A30 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A31 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 A32 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A33 1.90154 -0.00000 0.00000 -0.00000 -0.00000 1.90154 A34 1.89801 -0.00000 0.00000 -0.00000 -0.00000 1.89801 A35 1.89487 -0.00000 0.00000 -0.00000 -0.00000 1.89487 A36 1.98688 0.00000 0.00000 0.00000 0.00000 1.98688 A37 2.11701 -0.00000 0.00000 -0.00000 -0.00000 2.11701 A38 2.17928 0.00000 0.00000 -0.00000 -0.00000 2.17928 A39 2.07532 -0.00000 0.00000 -0.00000 -0.00000 2.07532 A40 2.04815 0.00000 0.00000 -0.00000 -0.00000 2.04814 A41 2.15969 0.00000 0.00000 0.00000 0.00000 2.15969 A42 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A43 2.06007 0.00000 0.00000 0.00000 0.00000 2.06007 A44 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A45 2.00006 0.00000 0.00000 0.00000 0.00000 2.00006 A46 2.07577 0.00000 0.00000 -0.00000 -0.00000 2.07577 A47 2.20735 -0.00000 0.00000 0.00000 0.00000 2.20735 A48 2.04396 -0.00000 0.00000 -0.00000 -0.00000 2.04396 A49 2.11342 -0.00000 0.00000 -0.00000 -0.00000 2.11342 A50 2.12580 0.00000 0.00000 0.00000 0.00000 2.12580 A51 2.06677 0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12228 -0.00000 0.00000 0.00000 0.00000 2.12228 A53 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A54 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A55 2.14138 -0.00000 0.00000 0.00000 0.00000 2.14138 A56 2.21589 0.00000 0.00000 -0.00000 -0.00000 2.21589 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10740 -0.00000 0.00000 0.00000 0.00000 2.10740 A59 2.25156 0.00000 0.00000 -0.00000 -0.00000 2.25156 A60 2.06724 0.00000 0.00000 0.00000 0.00000 2.06724 A61 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A62 2.13285 0.00000 0.00000 0.00000 0.00000 2.13285 A63 2.12396 0.00000 0.00000 0.00000 0.00000 2.12396 A64 2.08457 0.00000 0.00000 -0.00000 -0.00000 2.08457 A65 2.07465 -0.00000 0.00000 0.00000 0.00000 2.07466 A66 2.00363 -0.00000 0.00000 -0.00000 -0.00000 2.00363 A67 2.12317 0.00000 0.00000 0.00000 0.00000 2.12317 A68 2.15637 0.00000 0.00000 -0.00000 -0.00000 2.15637 A69 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10857 A70 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A71 2.07486 0.00000 0.00000 0.00000 0.00000 2.07486 A72 2.10908 -0.00000 0.00000 -0.00000 -0.00000 2.10908 A73 2.07370 -0.00000 0.00000 -0.00000 -0.00000 2.07370 A74 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A75 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A76 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A77 2.09308 0.00000 0.00000 0.00000 0.00000 2.09308 A78 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A79 2.10072 -0.00000 0.00000 -0.00000 -0.00000 2.10072 A80 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A81 2.09381 -0.00000 0.00000 0.00000 0.00000 2.09381 A82 2.09419 0.00000 0.00000 0.00000 0.00000 2.09419 A83 2.09518 -0.00000 0.00000 -0.00000 -0.00000 2.09518 A84 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 A85 3.14202 0.00000 0.00000 0.00000 0.00000 3.14203 D1 0.00568 -0.00000 0.00000 -0.00000 -0.00000 0.00568 D2 -3.13060 -0.00000 0.00000 -0.00000 -0.00000 -3.13061 D3 -0.00497 0.00000 0.00000 0.00000 0.00000 -0.00497 D4 3.13809 0.00000 0.00000 -0.00001 -0.00001 3.13808 D5 -2.89022 -0.00000 0.00000 0.00000 0.00000 -2.89022 D6 -0.81325 0.00000 0.00000 0.00000 0.00000 -0.81325 D7 1.30911 -0.00000 0.00000 0.00000 0.00000 1.30911 D8 3.02681 -0.00000 0.00000 0.00000 0.00000 3.02682 D9 0.01442 -0.00000 0.00000 -0.00000 -0.00000 0.01442 D10 -1.01124 -0.00000 0.00000 -0.00000 -0.00000 -1.01124 D11 1.06463 -0.00000 0.00000 -0.00000 -0.00000 1.06462 D12 3.13166 -0.00000 0.00000 -0.00000 -0.00000 3.13166 D13 1.97131 0.00000 0.00000 0.00000 0.00000 1.97132 D14 -2.23601 -0.00000 0.00000 0.00000 0.00000 -2.23600 D15 -0.16897 0.00000 0.00000 0.00000 0.00000 -0.16897 D16 -0.02078 0.00000 0.00000 0.00000 0.00000 -0.02078 D17 3.12736 0.00000 0.00000 -0.00000 -0.00000 3.12736 D18 -3.01615 0.00000 0.00000 -0.00000 -0.00000 -3.01616 D19 0.13199 -0.00000 0.00000 -0.00001 -0.00001 0.13198 D20 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D21 3.13141 0.00000 0.00000 0.00000 0.00000 3.13141 D22 0.00069 0.00000 0.00000 -0.00000 -0.00000 0.00069 D23 -3.13930 -0.00000 0.00000 0.00000 0.00000 -3.13929 D24 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00381 D25 3.13251 0.00000 0.00000 0.00000 0.00000 3.13252 D26 0.01703 -0.00000 0.00000 -0.00000 -0.00000 0.01703 D27 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D30 -0.92594 -0.00000 0.00000 -0.00000 -0.00000 -0.92594 D31 1.22906 0.00000 0.00000 -0.00000 -0.00000 1.22906 D32 -3.00478 0.00000 0.00000 -0.00000 -0.00000 -3.00478 D33 -2.98708 -0.00000 0.00000 -0.00000 -0.00000 -2.98708 D34 -0.83208 0.00000 0.00000 -0.00000 -0.00000 -0.83208 D35 1.21727 0.00000 0.00000 -0.00000 -0.00000 1.21726 D36 1.16892 0.00000 0.00000 -0.00000 -0.00000 1.16892 D37 -2.95926 0.00000 0.00000 -0.00000 -0.00000 -2.95926 D38 -0.90991 0.00000 0.00000 -0.00000 -0.00000 -0.90992 D39 1.28790 -0.00000 0.00000 -0.00000 -0.00000 1.28790 D40 -0.79426 -0.00000 0.00000 0.00000 0.00000 -0.79426 D41 -2.89843 -0.00000 0.00000 -0.00000 -0.00000 -2.89843 D42 -2.94960 0.00000 0.00000 0.00000 0.00000 -2.94960 D43 1.25144 0.00000 0.00000 0.00000 0.00000 1.25144 D44 -0.85274 0.00000 0.00000 0.00000 0.00000 -0.85274 D45 -0.83355 0.00000 0.00000 0.00000 0.00000 -0.83355 D46 -2.91571 0.00000 0.00000 0.00000 0.00000 -2.91570 D47 1.26331 -0.00000 0.00000 0.00000 0.00000 1.26331 D48 -3.04025 0.00000 0.00000 0.00000 0.00000 -3.04025 D49 0.10093 0.00000 0.00000 0.00000 0.00000 0.10093 D50 1.18349 0.00000 0.00000 0.00000 0.00000 1.18350 D51 -1.95851 0.00000 0.00000 0.00000 0.00000 -1.95851 D52 -0.93802 -0.00000 0.00000 0.00000 0.00000 -0.93802 D53 2.20315 -0.00000 0.00000 0.00000 0.00000 2.20316 D54 1.12637 0.00000 0.00000 -0.00001 -0.00001 1.12637 D55 -0.97306 0.00000 0.00000 -0.00001 -0.00001 -0.97307 D56 -3.06703 0.00000 0.00000 -0.00001 -0.00001 -3.06703 D57 -1.04260 -0.00000 0.00000 -0.00001 -0.00001 -1.04261 D58 3.14115 -0.00000 0.00000 -0.00001 -0.00001 3.14114 D59 1.04718 -0.00000 0.00000 -0.00001 -0.00001 1.04718 D60 -3.11348 0.00000 0.00000 -0.00001 -0.00001 -3.11349 D61 1.07026 0.00000 0.00000 -0.00001 -0.00001 1.07026 D62 -1.02370 0.00000 0.00000 -0.00001 -0.00001 -1.02371 D63 1.84450 0.00000 0.00000 0.00001 0.00001 1.84451 D64 -1.29118 0.00000 0.00000 0.00001 0.00001 -1.29117 D65 -2.27502 0.00000 0.00000 0.00001 0.00001 -2.27501 D66 0.87248 0.00000 0.00000 0.00001 0.00001 0.87249 D67 -0.18668 0.00000 0.00000 0.00001 0.00001 -0.18667 D68 2.96083 0.00000 0.00000 0.00001 0.00001 2.96084 D69 0.00557 -0.00000 0.00000 -0.00000 -0.00000 0.00557 D70 3.13867 0.00000 0.00000 0.00000 0.00000 3.13868 D71 -3.13563 -0.00000 0.00000 -0.00000 -0.00000 -3.13563 D72 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D73 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D74 0.00761 -0.00000 0.00000 -0.00000 -0.00000 0.00761 D75 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D76 -3.13437 0.00000 0.00000 0.00000 0.00000 -3.13437 D77 3.13573 0.00000 0.00000 0.00000 0.00000 3.13573 D78 -0.00305 0.00000 0.00000 0.00000 0.00000 -0.00305 D79 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D80 -3.13628 -0.00000 0.00000 -0.00000 -0.00000 -3.13628 D81 0.00087 0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14060 0.00000 0.00000 -0.00000 -0.00000 -3.14060 D83 3.13587 -0.00000 0.00000 -0.00000 -0.00000 3.13587 D84 -0.00559 -0.00000 0.00000 -0.00000 -0.00000 -0.00559 D85 0.00358 -0.00000 0.00000 -0.00000 -0.00000 0.00358 D86 -3.13964 -0.00000 0.00000 0.00001 0.00001 -3.13963 D87 -3.13976 -0.00000 0.00000 -0.00001 -0.00001 -3.13977 D88 0.00020 0.00000 0.00000 0.00000 0.00000 0.00021 D89 -3.07216 0.00000 0.00000 0.00007 0.00007 -3.07210 D90 0.06912 0.00000 0.00000 0.00007 0.00007 0.06919 D91 0.07125 0.00000 0.00000 0.00007 0.00007 0.07132 D92 -3.07065 0.00000 0.00000 0.00007 0.00007 -3.07058 D93 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D94 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D95 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D96 3.13805 0.00000 0.00000 0.00000 0.00000 3.13806 D97 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D98 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D99 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13968 -0.00000 0.00000 0.00000 0.00000 -3.13968 D102 0.00712 0.00000 0.00000 0.00001 0.00001 0.00713 D103 0.00221 -0.00000 0.00000 0.00000 0.00000 0.00222 D104 -3.13416 0.00000 0.00000 0.00001 0.00001 -3.13416 D105 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D106 0.00051 0.00000 0.00000 -0.00000 -0.00000 0.00050 D107 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D108 -3.14138 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D109 -0.00166 0.00000 0.00000 -0.00000 -0.00000 -0.00167 D110 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D111 3.13479 0.00000 0.00000 -0.00001 -0.00001 3.13478 D112 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D113 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D114 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D115 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D120 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000292 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.891893D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563771 2.599348 2 9 0 -3.557638 -0.956622 1.729431 3 9 0 -6.923132 -0.957276 -1.513397 4 8 0 -0.782905 0.324090 -1.209764 5 7 0 -2.191445 1.985873 0.816342 6 7 0 1.565467 -1.040962 0.233167 7 7 0 -1.983728 2.729472 -0.291361 8 7 0 -3.807501 3.454272 0.812064 9 7 0 8.668236 0.759156 -1.745503 10 6 0 -1.504158 -0.181154 -0.113051 11 6 0 -0.862871 -1.542496 0.272654 12 6 0 -1.381599 0.814054 1.060322 13 6 0 -2.968662 -0.393864 -0.487143 14 6 0 -0.774670 -2.470212 -0.935769 15 6 0 0.493708 -1.360425 0.886708 16 6 0 -3.929639 -0.773782 0.442632 17 6 0 -3.407237 -0.212307 -1.795935 18 6 0 2.658687 -0.932242 1.061396 19 6 0 -5.260512 -0.969855 0.133253 20 6 0 -4.733914 -0.398501 -2.159668 21 6 0 -3.287263 2.421192 1.450466 22 6 0 2.399401 -1.179313 2.382288 23 6 0 -5.637027 -0.774496 -1.183370 24 6 0 3.956221 -0.572928 0.480103 25 6 0 -2.977919 3.597058 -0.246077 26 6 0 5.120888 -0.526501 1.254033 27 6 0 4.038279 -0.268066 -0.882544 28 6 0 6.333161 -0.183573 0.688088 29 6 0 5.245835 0.075476 -1.460239 30 6 0 6.401978 0.119879 -0.675900 31 6 0 7.652165 0.472720 -1.265719 32 1 0 -1.515927 -1.984388 1.025794 33 1 0 -0.339406 1.116156 1.146254 34 1 0 -1.705982 0.376727 1.999346 35 1 0 -0.102080 -2.047185 -1.677550 36 1 0 -1.756507 -2.606816 -1.385838 37 1 0 -0.393716 -3.443803 -0.632932 38 1 0 -1.027710 1.260002 -1.300212 39 1 0 -2.679612 0.076299 -2.539472 40 1 0 -5.971670 -1.260271 0.890822 41 1 0 -5.066804 -0.256785 -3.176833 42 1 0 -3.654539 1.967362 2.355628 43 1 0 3.074138 -1.158215 3.220544 44 1 0 -3.100053 4.356495 -1.000008 45 1 0 5.085382 -0.764342 2.307550 46 1 0 3.139039 -0.303977 -1.478839 47 1 0 7.227474 -0.151358 1.293093 48 1 0 5.300240 0.310018 -2.513424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433553 0.000000 3 F 8.724414 4.673594 0.000000 4 O 4.518225 4.240075 6.279847 0.000000 5 N 4.941082 3.370237 6.039758 2.974999 0.000000 6 N 2.557699 5.337802 8.666822 3.075754 4.859651 7 N 5.851983 4.488662 6.283565 2.841003 1.350219 8 N 7.008551 4.512204 5.880194 4.799376 2.183541 9 N 9.328327 12.825407 15.687281 9.476306 11.224997 10 C 3.786427 2.865811 5.650541 1.406505 2.456042 11 C 2.829497 3.118849 6.345016 2.384974 3.809212 12 C 3.543181 2.884120 6.361621 2.398288 1.445178 13 C 4.970132 2.361524 4.124132 2.411467 2.822462 14 C 3.954056 4.139947 6.358162 2.807715 4.993380 15 C 1.743190 4.157722 7.805931 2.976999 4.291003 16 C 5.210341 1.351913 3.580603 3.719902 3.282785 17 C 6.197073 3.606222 3.605042 2.741977 3.624106 18 C 2.533414 6.252165 9.921766 4.310579 5.665618 19 C 6.521204 2.334039 2.340068 4.850459 4.315335 20 C 7.351729 4.101246 2.350015 4.127339 4.583234 21 C 5.785859 3.400081 5.780837 4.212656 1.338817 22 C 1.710243 5.996844 10.106201 5.028930 5.791931 23 C 7.462529 3.583495 1.340296 4.976955 4.846702 24 C 3.971303 7.626672 11.067163 5.110734 6.667407 25 C 6.971842 4.997471 6.157334 4.056982 2.084033 26 C 4.692077 8.702174 12.365382 6.453571 7.744276 27 C 4.963276 8.061916 11.001160 4.868423 6.839292 28 C 6.063137 9.975465 13.460106 7.382273 8.797264 29 C 6.277400 9.420210 12.212828 6.039060 8.009093 30 C 6.748278 10.302350 13.394783 7.207583 8.919396 31 C 8.171021 11.690750 14.647372 8.436565 10.174540 32 H 2.788262 2.391651 6.061380 3.296075 4.032762 33 H 3.236363 3.872147 7.397183 2.524853 2.072510 34 H 3.184852 2.297674 6.429431 3.339645 2.055364 35 H 4.387106 4.973704 6.909530 2.511034 5.181747 36 H 4.820564 3.958802 5.425059 3.093398 5.111904 37 H 3.909434 4.666608 7.042110 3.831608 5.900306 38 H 5.131308 4.526886 6.302204 0.971618 2.522097 39 H 6.390606 4.478994 4.486488 2.329597 3.891821 40 H 6.939266 2.573522 2.603335 5.817727 4.983282 41 H 8.299053 5.180616 2.589143 4.749585 5.407648 42 H 5.648272 2.991855 5.848638 4.864016 2.123768 43 H 2.442404 6.800332 11.063272 6.058188 6.587248 44 H 7.925006 5.990696 6.566252 4.655477 3.121626 45 H 4.420937 8.664467 12.603225 6.927696 7.920833 46 H 4.892845 7.454155 10.083417 3.981019 6.239017 47 H 6.759889 10.823931 14.448721 8.405743 9.670113 48 H 7.098053 9.902939 12.329514 6.221285 8.367866 6 7 8 9 10 6 N 0.000000 7 N 5.204621 0.000000 8 N 7.029298 2.251451 0.000000 9 N 7.589788 10.929822 13.017251 0.000000 10 C 3.206514 2.955253 4.401994 10.345370 0.000000 11 C 2.479903 4.452431 5.824904 10.010622 1.553470 12 C 3.579171 2.420420 3.594077 10.434311 1.543458 13 C 4.636368 3.280800 4.147257 11.761391 1.526421 14 C 2.980840 5.377154 6.881315 10.012639 2.539449 15 C 1.295314 4.924712 6.456569 8.845567 2.526196 16 C 5.505583 4.074077 4.245921 12.878054 2.557919 17 C 5.434308 3.597803 4.517265 12.114592 2.540626 18 C 1.375832 6.065485 7.817625 6.845012 4.390073 19 C 6.827080 4.960104 4.705840 14.160834 3.846155 20 C 6.769093 4.564900 4.953110 13.458430 3.829779 21 C 6.084185 2.197318 1.321159 12.486414 3.520831 22 C 2.309396 6.452815 7.903249 7.752072 4.739284 23 C 7.345304 5.140045 5.021096 14.398216 4.310248 24 C 2.448620 6.839882 8.752366 5.378741 5.506456 25 C 6.510243 1.320293 1.352130 12.080352 4.057654 26 C 3.734683 7.966503 9.785603 4.820146 6.773435 27 C 2.820812 6.752725 8.847811 4.820413 5.596274 28 C 4.865488 8.866554 10.774150 3.501954 7.878159 29 C 4.202281 7.789515 9.926858 3.501660 6.887901 30 C 5.056263 8.790785 10.842770 2.586243 7.931860 31 C 6.448704 9.944482 12.022095 1.159586 9.251726 32 H 3.318629 4.916728 5.905592 10.905241 2.132783 33 H 3.019176 2.715386 4.195969 9.467171 2.150700 34 H 3.978895 3.295434 3.911176 11.036057 2.194125 35 H 2.728376 5.317760 7.084798 9.208616 2.809902 36 H 4.013550 5.452107 6.765659 10.960584 2.750909 37 H 3.219032 6.383896 7.831052 10.050953 3.485432 38 H 3.790812 2.022644 4.123563 9.719079 1.926988 39 H 5.191964 3.546489 4.890361 11.396067 2.708411 40 H 7.568953 5.763617 5.188135 15.011834 4.704351 41 H 7.498669 5.171947 5.591877 13.846738 4.699460 42 H 6.387748 3.221642 2.148695 13.043383 3.915947 43 H 3.348770 7.282142 8.627442 7.722168 5.747025 44 H 7.240189 2.096561 2.144317 12.328392 4.891200 45 H 4.095044 8.302613 9.955729 5.620065 7.044250 46 H 2.439311 6.070803 8.223569 5.636788 4.841461 47 H 5.828650 9.780384 11.619063 3.483948 8.844180 48 H 4.828813 7.990463 10.192946 3.483507 7.232073 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524377 0.000000 14 C 1.526015 3.890905 3.053865 0.000000 15 C 1.500173 2.876678 3.848339 2.482304 0.000000 16 C 3.166209 3.065171 1.390071 3.838189 4.484123 17 C 3.538681 3.648949 1.392209 3.573294 4.871562 18 C 3.660040 4.401529 5.861304 4.259338 2.213818 19 C 4.436958 4.368953 2.443202 4.849398 5.816467 20 C 4.712737 4.803815 2.431764 4.633091 6.126479 21 C 4.793301 2.523224 3.432255 5.994420 5.377192 22 C 3.901907 4.474044 6.137318 4.769764 2.429244 23 C 5.049990 5.066193 2.783843 5.155509 6.497265 24 C 4.920035 5.545511 6.994400 5.290152 3.574139 25 C 5.581893 3.464106 3.998207 6.491667 6.157275 26 C 6.148229 6.642059 8.275875 6.582617 4.716052 27 C 5.194221 5.858394 7.019216 5.293086 4.109438 28 C 7.334993 7.787897 9.378129 7.641131 5.960171 29 C 6.552636 7.128927 8.285237 6.557596 5.491145 30 C 7.512741 8.005024 9.386610 7.634158 6.288139 31 C 8.884454 9.334659 10.684527 8.932035 7.696548 32 H 1.090399 2.801877 2.632335 2.152491 2.108864 33 H 2.847038 1.088493 3.444000 4.169689 2.625813 34 H 2.715828 1.085470 2.893234 4.193722 3.015676 35 H 2.153325 4.161706 3.516793 1.086999 2.720666 36 H 2.163783 4.222156 2.678456 1.088682 3.432408 37 H 2.157582 4.687468 3.994212 1.088447 2.727140 38 H 3.217930 2.428215 2.676499 3.756507 3.736839 39 H 3.718750 3.897132 2.125242 3.561655 4.885984 40 H 5.153796 5.039872 3.415773 5.639965 6.466156 41 H 5.587939 5.716722 3.414003 5.323912 6.974932 42 H 4.944825 2.859056 3.758612 6.230490 5.517232 43 H 4.933332 5.330103 7.130681 5.814602 3.485154 44 H 6.436051 4.443753 4.779770 7.212175 7.011276 45 H 6.334670 6.772647 8.533182 6.911535 4.843302 46 H 4.540588 5.304102 6.188340 4.506064 3.702657 47 H 8.272257 8.666160 10.353224 8.624338 6.853509 48 H 7.012701 7.594253 8.542599 6.864634 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619216 6.743744 0.000000 19 C 1.380356 2.780337 7.973492 0.000000 20 C 2.749483 1.388180 8.081503 2.420999 0.000000 21 C 3.411192 4.181965 6.837486 4.138594 4.803805 22 C 6.632004 7.218705 1.368586 7.986007 8.492540 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888506 7.715628 1.466493 9.231794 9.083902 25 C 4.525962 4.134930 7.348155 5.119650 4.765485 26 C 9.090190 9.062557 2.502832 10.451133 10.430095 27 C 8.093180 7.501540 2.474532 9.380398 8.865633 28 C 10.282687 10.052191 3.768504 11.633543 11.429613 29 C 9.409117 8.664362 3.750663 10.677793 10.015450 30 C 10.430343 9.878538 4.258801 11.741206 11.246261 31 C 11.773292 11.093275 5.685438 13.068105 12.448820 32 H 2.762545 3.831381 4.305308 3.980933 4.797672 33 H 4.117854 4.453413 3.632037 5.440119 5.703947 34 H 2.948166 4.200642 4.652256 4.234415 5.202572 35 H 4.557075 3.782176 4.045585 5.572169 4.940090 36 H 3.380209 2.937134 5.318561 4.155157 3.786875 37 H 4.559452 4.569075 4.300680 5.512999 5.517437 38 H 3.949047 2.841757 4.896188 4.994366 4.150331 39 H 3.343374 1.079620 6.517733 3.859915 2.142392 40 H 2.146494 3.859172 8.638273 1.078888 3.402966 41 H 3.828962 2.159402 8.837535 3.391557 1.079593 42 H 3.353969 4.695487 7.066793 4.018127 5.210591 43 H 7.544367 8.250335 2.210335 8.890064 9.512598 44 H 5.393437 4.647776 8.085989 5.858487 5.159874 45 H 9.205901 9.448170 2.733119 10.573898 10.793908 46 H 7.340230 6.554593 2.660498 8.578735 7.902902 47 H 11.206778 11.074425 4.640827 12.568411 12.452207 48 H 9.752105 8.752587 4.615231 10.962320 10.065356 21 22 23 24 25 21 C 0.000000 22 C 6.794857 0.000000 23 C 4.761397 8.801248 0.000000 24 C 7.897747 2.531738 9.738489 0.000000 25 C 2.087251 7.657519 5.201909 8.123941 0.000000 26 C 8.912041 3.017551 11.033366 1.399133 9.211121 27 C 8.144852 3.765026 9.693220 1.398743 8.035628 28 C 9.995928 4.397303 12.130001 2.417581 10.092673 29 C 9.316026 4.943855 10.919514 2.418359 9.028060 30 C 10.183263 5.202022 12.082842 2.792499 10.012891 31 C 11.438762 6.605202 13.347844 4.219156 11.126538 32 H 4.767296 4.221139 4.829877 5.677534 5.908267 33 H 3.238136 3.781273 6.088226 4.663601 3.880105 34 H 2.642263 4.407049 5.187303 5.938896 4.126776 35 H 6.316349 4.846947 5.700841 4.826874 6.494386 36 H 5.972327 5.788620 4.296140 6.344580 6.424870 37 H 6.863769 4.692651 5.909356 5.329420 7.510092 38 H 3.744352 5.590721 5.039706 5.600779 3.221234 39 H 4.667694 7.183082 3.362910 7.319400 4.212410 40 H 4.590469 8.503285 2.156441 9.960128 5.817966 41 H 5.634733 9.354095 2.137071 9.741052 5.273033 42 H 1.077113 6.822937 4.896177 8.239802 3.143660 43 H 7.510842 1.076284 9.768628 2.937797 8.441414 44 H 3.128142 8.504652 5.726860 8.733897 1.077067 45 H 8.999078 2.718875 11.276377 2.156665 9.516283 46 H 7.569989 4.027602 8.793636 2.139527 7.359005 47 H 10.826009 5.055030 13.115508 3.397024 10.980424 48 H 9.690959 5.882259 11.071090 3.398115 9.190942 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783031 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798885 6.118555 8.060096 7.492985 8.367611 33 H 5.703047 5.019584 6.813396 6.250739 7.054011 34 H 6.926577 6.458915 8.164628 7.770923 8.541775 35 H 6.179487 4.576011 7.105042 5.757873 6.928365 36 H 7.654750 6.269179 8.695746 7.498868 8.631324 37 H 6.517833 5.458039 7.591117 6.698828 7.673534 38 H 6.893550 5.307889 7.760133 6.386398 7.542540 39 H 8.694933 6.927775 9.576782 7.998590 9.270926 40 H 11.122733 10.214127 12.353511 11.538810 12.548569 41 H 11.112803 9.389698 12.037531 10.459809 11.744338 42 H 9.189178 8.640738 10.351878 9.866952 10.664750 43 H 2.907820 4.307815 4.240813 5.305469 5.281129 44 H 9.823861 8.506242 10.604123 9.391102 10.408773 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400034 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372385 3.318446 0.000000 34 H 9.911850 2.561014 1.772583 0.000000 35 H 8.163813 3.051389 4.246990 4.686941 0.000000 36 H 9.900560 2.502252 4.720189 4.512599 1.770709 37 H 8.970829 2.478027 4.895067 4.821554 1.768281 38 H 8.715574 4.021782 2.545517 3.482429 3.454948 39 H 10.417543 4.279219 4.488034 4.651783 3.449024 40 H 13.901899 4.516217 6.118419 4.701562 6.455065 41 H 12.882418 5.766750 6.551514 6.203973 5.486516 42 H 11.966189 4.685985 3.630048 2.540459 6.708434 43 H 6.613988 5.154433 4.596490 5.166906 5.905079 44 H 11.435231 6.842524 4.767328 5.174757 7.103100 45 H 4.570224 6.834375 5.857747 6.893450 6.666069 46 H 4.584428 5.546682 4.583391 6.002946 3.685528 47 H 2.667837 8.937477 7.673710 8.976876 8.132727 48 H 2.667356 8.015640 6.771168 8.334068 5.953164 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935830 4.793015 0.000000 39 H 3.063021 4.609917 2.380273 0.000000 40 H 4.976341 6.180875 5.966167 4.938723 0.000000 41 H 4.437157 6.202117 4.704957 2.493162 4.286208 42 H 6.206786 6.988931 4.556947 5.337472 4.234662 43 H 6.830251 5.665615 6.565834 8.234528 9.341556 44 H 7.102231 8.264603 3.738048 4.568020 6.585551 45 H 7.990449 6.771001 7.381315 9.192140 11.158471 46 H 5.410924 4.801503 4.454182 5.926741 9.462284 47 H 9.691123 8.522459 8.767282 10.625005 13.251752 48 H 7.718617 7.074501 6.512857 7.983317 11.879001 41 42 43 44 45 41 H 0.000000 42 H 6.127760 0.000000 43 H 10.392975 7.469431 0.000000 44 H 5.467086 4.156406 9.292240 0.000000 45 H 11.550019 9.157005 2.243613 10.206090 0.000000 46 H 8.379813 8.124951 4.776833 7.802279 4.282164 47 H 13.082072 11.137153 4.688180 11.499430 2.448148 48 H 10.403700 10.326787 6.323736 9.446128 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901102 0.0620182 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3311571051 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2913416271 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 3633. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 3390 3102. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3633. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2685 1511. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000734 -0.000003382 -0.000002102 2 9 0.000000361 -0.000003278 -0.000000873 3 9 0.000000216 0.000000055 -0.000000461 4 8 -0.000000148 0.000001162 0.000000707 5 7 -0.000000197 -0.000001390 0.000003045 6 7 0.000000337 0.000000106 -0.000001467 7 7 -0.000000929 -0.000000444 0.000003713 8 7 -0.000001060 -0.000002183 0.000005163 9 7 -0.000000331 0.000004879 0.000000337 10 6 0.000000069 -0.000000173 -0.000000095 11 6 0.000000386 -0.000000589 -0.000001832 12 6 -0.000000203 -0.000001659 0.000001372 13 6 -0.000000019 -0.000000235 -0.000000201 14 6 0.000000601 0.000000958 -0.000003181 15 6 0.000000247 -0.000001005 -0.000001619 16 6 0.000000069 -0.000001836 -0.000000478 17 6 -0.000000143 0.000001416 0.000000147 18 6 0.000000276 -0.000000774 -0.000001260 19 6 0.000000514 -0.000001650 -0.000000538 20 6 -0.000000125 0.000001521 0.000000056 21 6 -0.000000877 -0.000002958 0.000003526 22 6 0.000000582 -0.000002340 -0.000001608 23 6 -0.000000086 -0.000000010 -0.000000632 24 6 0.000000334 0.000000492 -0.000000831 25 6 -0.000000872 -0.000000510 0.000005443 26 6 0.000000232 -0.000000254 -0.000000945 27 6 -0.000000037 0.000002325 -0.000000757 28 6 0.000000070 0.000000847 -0.000000444 29 6 -0.000000298 0.000003424 -0.000000354 30 6 -0.000000073 0.000002803 -0.000000362 31 6 -0.000000330 0.000003666 0.000000129 32 1 0.000000643 -0.000001767 -0.000002437 33 1 -0.000000257 -0.000001632 0.000001691 34 1 0.000000052 -0.000003140 0.000000759 35 1 0.000000421 0.000002196 -0.000002592 36 1 0.000000618 0.000001363 -0.000003153 37 1 0.000000878 0.000000742 -0.000004404 38 1 -0.000000556 0.000001465 0.000001921 39 1 -0.000000288 0.000002618 0.000000494 40 1 0.000000348 -0.000002892 -0.000001034 41 1 -0.000000225 0.000002788 0.000000222 42 1 -0.000000334 -0.000004162 0.000003101 43 1 0.000000565 -0.000003419 -0.000001724 44 1 -0.000001325 0.000000447 0.000006171 45 1 0.000000407 -0.000001609 -0.000001420 46 1 -0.000000047 0.000002843 -0.000000543 47 1 0.000000138 0.000000330 -0.000000700 48 1 -0.000000338 0.000004844 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006171 RMS 0.000001819 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 0.000000056 Search for a local minimum. Step number 134 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= -4.23D-11 DEPred=-1.89D-11 R= 2.24D+00 Trust test= 2.24D+00 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-3.67161059D-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= 1.41320465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002510 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 -0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 -0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 -0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 -0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 -0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 -0.00000 0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 0.00000 0.00000 0.00000 0.00000 2.64378 R48 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69599 -0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 0.00000 0.00000 0.00000 0.00000 1.56033 A2 1.86440 -0.00000 0.00000 -0.00000 -0.00000 1.86440 A3 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A4 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A5 2.26836 -0.00000 0.00000 -0.00000 -0.00000 2.26836 A6 1.95327 0.00000 0.00000 0.00000 0.00000 1.95327 A7 1.79047 -0.00000 0.00000 -0.00000 -0.00000 1.79047 A8 1.79172 -0.00000 0.00000 -0.00000 -0.00000 1.79172 A9 1.87204 -0.00000 0.00000 -0.00000 -0.00000 1.87203 A10 1.89699 0.00000 0.00000 0.00000 0.00000 1.89699 A11 1.92939 0.00000 0.00000 0.00000 0.00000 1.92939 A12 1.92145 -0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91219 0.00000 0.00000 -0.00000 -0.00000 1.91219 A14 1.93088 0.00000 0.00000 0.00000 0.00000 1.93088 A15 1.93906 0.00000 0.00000 0.00000 0.00000 1.93906 A16 1.94826 -0.00000 0.00000 0.00000 0.00000 1.94826 A17 1.85396 -0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92373 -0.00000 0.00000 -0.00000 -0.00000 1.92373 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.88394 0.00000 0.00000 0.00000 0.00000 1.88394 A21 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A22 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A23 1.88101 -0.00000 0.00000 -0.00000 -0.00000 1.88101 A24 1.89125 -0.00000 0.00000 0.00000 0.00000 1.89125 A25 1.95427 -0.00000 0.00000 -0.00000 -0.00000 1.95427 A26 1.90673 0.00000 0.00000 -0.00000 -0.00000 1.90673 A27 2.13819 0.00000 0.00000 0.00000 0.00000 2.13819 A28 2.11118 -0.00000 0.00000 -0.00000 -0.00000 2.11118 A29 2.03382 -0.00000 0.00000 -0.00000 -0.00000 2.03382 A30 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A31 1.93000 -0.00000 0.00000 -0.00000 -0.00000 1.93000 A32 1.92164 -0.00000 0.00000 -0.00000 -0.00000 1.92164 A33 1.90154 0.00000 0.00000 0.00000 0.00000 1.90154 A34 1.89801 0.00000 0.00000 0.00000 0.00000 1.89801 A35 1.89487 0.00000 0.00000 0.00000 0.00000 1.89487 A36 1.98688 -0.00000 0.00000 -0.00000 -0.00000 1.98688 A37 2.11701 0.00000 0.00000 0.00000 0.00000 2.11701 A38 2.17928 -0.00000 0.00000 -0.00000 -0.00000 2.17928 A39 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A40 2.04814 -0.00000 0.00000 0.00000 0.00000 2.04815 A41 2.15969 -0.00000 0.00000 -0.00000 -0.00000 2.15969 A42 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A43 2.06007 -0.00000 0.00000 -0.00000 -0.00000 2.06007 A44 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A45 2.00006 0.00000 0.00000 -0.00000 -0.00000 2.00006 A46 2.07577 0.00000 0.00000 0.00000 0.00000 2.07577 A47 2.20735 -0.00000 0.00000 -0.00000 -0.00000 2.20735 A48 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 A49 2.11342 0.00000 0.00000 0.00000 0.00000 2.11342 A50 2.12580 -0.00000 0.00000 -0.00000 -0.00000 2.12580 A51 2.06677 -0.00000 0.00000 -0.00000 -0.00000 2.06677 A52 2.12228 -0.00000 0.00000 -0.00000 -0.00000 2.12228 A53 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A54 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A55 2.14138 -0.00000 0.00000 -0.00000 -0.00000 2.14138 A56 2.21589 0.00000 0.00000 0.00000 0.00000 2.21589 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10740 0.00000 0.00000 -0.00000 -0.00000 2.10740 A59 2.25156 -0.00000 0.00000 0.00000 0.00000 2.25156 A60 2.06724 -0.00000 0.00000 -0.00000 -0.00000 2.06724 A61 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A62 2.13285 -0.00000 0.00000 -0.00000 -0.00000 2.13285 A63 2.12396 -0.00000 0.00000 -0.00000 -0.00000 2.12396 A64 2.08457 -0.00000 0.00000 0.00000 0.00000 2.08457 A65 2.07466 0.00000 0.00000 -0.00000 -0.00000 2.07466 A66 2.00363 0.00000 0.00000 0.00000 0.00000 2.00363 A67 2.12317 -0.00000 0.00000 -0.00000 -0.00000 2.12317 A68 2.15637 -0.00000 0.00000 0.00000 0.00000 2.15637 A69 2.10857 -0.00000 0.00000 0.00000 0.00000 2.10857 A70 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A71 2.07486 -0.00000 0.00000 -0.00000 -0.00000 2.07486 A72 2.10908 -0.00000 0.00000 0.00000 0.00000 2.10908 A73 2.07370 0.00000 0.00000 0.00000 0.00000 2.07370 A74 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A75 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A76 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A77 2.09308 0.00000 0.00000 0.00000 0.00000 2.09308 A78 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A79 2.10072 0.00000 0.00000 0.00000 0.00000 2.10072 A80 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A81 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A82 2.09419 -0.00000 0.00000 -0.00000 -0.00000 2.09419 A83 2.09518 -0.00000 0.00000 -0.00000 -0.00000 2.09518 A84 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A85 3.14203 -0.00000 0.00000 -0.00000 -0.00000 3.14202 D1 0.00568 0.00000 0.00000 0.00000 0.00000 0.00568 D2 -3.13061 0.00000 0.00000 0.00000 0.00000 -3.13061 D3 -0.00497 -0.00000 0.00000 -0.00000 -0.00000 -0.00497 D4 3.13808 -0.00000 0.00000 0.00000 0.00000 3.13809 D5 -2.89022 -0.00000 0.00000 -0.00000 -0.00000 -2.89022 D6 -0.81325 -0.00000 0.00000 -0.00000 -0.00000 -0.81325 D7 1.30911 0.00000 0.00000 -0.00000 -0.00000 1.30911 D8 3.02682 0.00000 0.00000 -0.00000 -0.00000 3.02681 D9 0.01442 0.00000 0.00000 0.00000 0.00000 0.01442 D10 -1.01124 0.00000 0.00000 0.00000 0.00000 -1.01124 D11 1.06462 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0.00000 -0.00000 -0.00000 0.00713 D103 0.00222 0.00000 0.00000 -0.00000 -0.00000 0.00222 D104 -3.13416 -0.00000 0.00000 -0.00000 -0.00000 -3.13416 D105 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D106 0.00050 -0.00000 0.00000 0.00000 0.00000 0.00050 D107 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D108 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D109 -0.00167 -0.00000 0.00000 0.00000 0.00000 -0.00166 D110 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D111 3.13478 -0.00000 0.00000 0.00000 0.00000 3.13478 D112 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D113 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D114 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D115 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D120 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D121 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 -0.00000 0.00000 0.00000 0.00000 -0.00141 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=-8.586140D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747127 -1.563775 2.599341 2 9 0 -3.557638 -0.956630 1.729428 3 9 0 -6.923134 -0.957271 -1.513397 4 8 0 -0.782907 0.324096 -1.209763 5 7 0 -2.191446 1.985872 0.816353 6 7 0 1.565468 -1.040962 0.233161 7 7 0 -1.983734 2.729473 -0.291349 8 7 0 -3.807506 3.454267 0.812084 9 7 0 8.668244 0.759144 -1.745500 10 6 0 -1.504159 -0.181151 -0.113052 11 6 0 -0.862871 -1.542495 0.272646 12 6 0 -1.381600 0.814051 1.060325 13 6 0 -2.968664 -0.393861 -0.487144 14 6 0 -0.774668 -2.470204 -0.935782 15 6 0 0.493709 -1.360425 0.886701 16 6 0 -3.929640 -0.773785 0.442630 17 6 0 -3.407240 -0.212298 -1.795935 18 6 0 2.658687 -0.932241 1.061392 19 6 0 -5.260512 -0.969857 0.133251 20 6 0 -4.733918 -0.398491 -2.159668 21 6 0 -3.287265 2.421184 1.450480 22 6 0 2.399400 -1.179313 2.382283 23 6 0 -5.637029 -0.774492 -1.183371 24 6 0 3.956223 -0.572928 0.480100 25 6 0 -2.977926 3.597059 -0.246058 26 6 0 5.120880 -0.526456 1.254042 27 6 0 4.038292 -0.268113 -0.882557 28 6 0 6.333154 -0.183532 0.688099 29 6 0 5.245849 0.075424 -1.460251 30 6 0 6.401983 0.119872 -0.675899 31 6 0 7.652172 0.472709 -1.265717 32 1 0 -1.515926 -1.984392 1.025783 33 1 0 -0.339407 1.116154 1.146259 34 1 0 -1.705981 0.376721 1.999348 35 1 0 -0.102074 -2.047176 -1.677558 36 1 0 -1.756504 -2.606802 -1.385855 37 1 0 -0.393718 -3.443798 -0.632948 38 1 0 -1.027714 1.260008 -1.300209 39 1 0 -2.679616 0.076313 -2.539471 40 1 0 -5.971671 -1.260277 0.890819 41 1 0 -5.066807 -0.256770 -3.176831 42 1 0 -3.654538 1.967351 2.355642 43 1 0 3.074136 -1.158219 3.220540 44 1 0 -3.100063 4.356499 -0.999987 45 1 0 5.085365 -0.764256 2.307568 46 1 0 3.139060 -0.304058 -1.478861 47 1 0 7.227460 -0.151281 1.293113 48 1 0 5.300264 0.309929 -2.513443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433551 0.000000 3 F 8.724413 4.673594 0.000000 4 O 4.518223 4.240076 6.279848 0.000000 5 N 4.941079 3.370238 6.039760 2.975001 0.000000 6 N 2.557699 5.337803 8.666824 3.075756 4.859654 7 N 5.851981 4.488661 6.283563 2.841005 1.350219 8 N 7.008546 4.512203 5.880193 4.799379 2.183541 9 N 9.328327 12.825412 15.687289 9.476314 11.225009 10 C 3.786426 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118850 6.345016 2.384973 3.809213 12 C 3.543178 2.884121 6.361622 2.398289 1.445177 13 C 4.970130 2.361524 4.124132 2.411467 2.822463 14 C 3.954057 4.139949 6.358164 2.807712 4.993381 15 C 1.743189 4.157722 7.805931 2.976999 4.291004 16 C 5.210339 1.351913 3.580603 3.719903 3.282787 17 C 6.197073 3.606222 3.605042 2.741978 3.624107 18 C 2.533414 6.252165 9.921767 4.310580 5.665618 19 C 6.521202 2.334039 2.340068 4.850459 4.315337 20 C 7.351728 4.101246 2.350015 4.127340 4.583235 21 C 5.785854 3.400080 5.780836 4.212658 1.338818 22 C 1.710243 5.996842 10.106200 5.028928 5.791926 23 C 7.462528 3.583495 1.340296 4.976956 4.846704 24 C 3.971303 7.626673 11.067166 5.110738 6.667410 25 C 6.971838 4.997469 6.157332 4.056984 2.084032 26 C 4.692075 8.702167 12.365379 6.453563 7.744255 27 C 4.963277 8.061928 11.001171 4.868443 6.839326 28 C 6.063136 9.975461 13.460106 7.382269 8.797249 29 C 6.277401 9.420222 12.212840 6.039080 8.009126 30 C 6.748278 10.302354 13.394790 7.207590 8.919406 31 C 8.171021 11.690755 14.647380 8.436573 10.174551 32 H 2.788264 2.391651 6.061379 3.296074 4.032763 33 H 3.236359 3.872148 7.397184 2.524854 2.072510 34 H 3.184848 2.297675 6.429432 3.339645 2.055364 35 H 4.387105 4.973708 6.909537 2.511035 5.181751 36 H 4.820567 3.958806 5.425061 3.093391 5.111903 37 H 3.909438 4.666606 7.042107 3.831607 5.900306 38 H 5.131307 4.526887 6.302202 0.971618 2.522100 39 H 6.390606 4.478994 4.486488 2.329597 3.891822 40 H 6.939266 2.573523 2.603334 5.817728 4.983285 41 H 8.299052 5.180616 2.589144 4.749586 5.407649 42 H 5.648265 2.991856 5.848640 4.864017 2.123768 43 H 2.442403 6.800329 11.063270 6.058186 6.587244 44 H 7.925003 5.990694 6.566248 4.655479 3.121625 45 H 4.420936 8.664454 12.603217 6.927680 7.920790 46 H 4.892848 7.454175 10.083434 3.981057 6.239077 47 H 6.759888 10.823923 14.448718 8.405733 9.670084 48 H 7.098055 9.902957 12.329532 6.221314 8.367918 6 7 8 9 10 6 N 0.000000 7 N 5.204625 0.000000 8 N 7.029302 2.251452 0.000000 9 N 7.589790 10.929839 13.017267 0.000000 10 C 3.206516 2.955252 4.401994 10.345377 0.000000 11 C 2.479903 4.452430 5.824903 10.010624 1.553471 12 C 3.579173 2.420419 3.594076 10.434319 1.543458 13 C 4.636370 3.280798 4.147257 11.761399 1.526422 14 C 2.980838 5.377153 6.881315 10.012638 2.539450 15 C 1.295314 4.924713 6.456569 8.845568 2.526197 16 C 5.505585 4.074076 4.245920 12.878061 2.557920 17 C 5.434311 3.597800 4.517264 12.114601 2.540626 18 C 1.375833 6.065487 7.817625 6.845013 4.390073 19 C 6.827081 4.960102 4.705839 14.160840 3.846156 20 C 6.769095 4.564897 4.953109 13.458439 3.829779 21 C 6.084188 2.197318 1.321159 12.486427 3.520831 22 C 2.309396 6.452812 7.903244 7.752071 4.739283 23 C 7.345306 5.140042 5.021095 14.398224 4.310249 24 C 2.448621 6.839888 8.752371 5.378741 5.506459 25 C 6.510247 1.320293 1.352130 12.080371 4.057653 26 C 3.734685 7.966483 9.785579 4.820146 6.773428 27 C 2.820812 6.752766 8.847851 4.820413 5.596290 28 C 4.865490 8.866541 10.774133 3.501954 7.878155 29 C 4.202282 7.789556 9.926899 3.501660 6.887916 30 C 5.056264 8.790799 10.842783 2.586243 7.931866 31 C 6.448705 9.944499 12.022111 1.159586 9.251733 32 H 3.318629 4.916727 5.905592 10.905243 2.132782 33 H 3.019179 2.715388 4.195969 9.467180 2.150701 34 H 3.978897 3.295434 3.911175 11.036063 2.194125 35 H 2.728371 5.317762 7.084802 9.208612 2.809905 36 H 4.013548 5.452102 6.765656 10.960580 2.750907 37 H 3.219033 6.383895 7.831051 10.050953 3.485432 38 H 3.790815 2.022646 4.123566 9.719092 1.926988 39 H 5.191967 3.546486 4.890361 11.396077 2.708411 40 H 7.568954 5.763616 5.188134 15.011840 4.704352 41 H 7.498672 5.171943 5.591876 13.846748 4.699460 42 H 6.387748 3.221642 2.148695 13.043392 3.915947 43 H 3.348770 7.282140 8.627438 7.722167 5.747024 44 H 7.240194 2.096561 2.144317 12.328414 4.891199 45 H 4.095047 8.302571 9.955680 5.620064 7.044235 46 H 2.439311 6.070874 8.223637 5.636787 4.841489 47 H 5.828652 9.780356 11.619029 3.483949 8.844171 48 H 4.828814 7.990527 10.193010 3.483507 7.232096 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053866 0.000000 15 C 1.500173 2.876678 3.848340 2.482304 0.000000 16 C 3.166209 3.065172 1.390071 3.838190 4.484122 17 C 3.538681 3.648950 1.392209 3.573295 4.871563 18 C 3.660041 4.401529 5.861305 4.259338 2.213818 19 C 4.436958 4.368954 2.443201 4.849399 5.816467 20 C 4.712738 4.803816 2.431764 4.633093 6.126480 21 C 4.793301 2.523224 3.432255 5.994420 5.377191 22 C 3.901907 4.474040 6.137317 4.769766 2.429245 23 C 5.049990 5.066194 2.783843 5.155511 6.497265 24 C 4.920036 5.545513 6.994403 5.290152 3.574140 25 C 5.581893 3.464105 3.998206 6.491667 6.157275 26 C 6.148231 6.642043 8.275870 6.582627 4.716054 27 C 5.194222 5.858421 7.019230 5.293073 4.109439 28 C 7.334995 7.787885 9.378126 7.641138 5.960172 29 C 6.552637 7.128952 8.285251 6.557585 5.491146 30 C 7.512742 8.005031 9.386616 7.634157 6.288140 31 C 8.884456 9.334667 10.684534 8.932033 7.696550 32 H 1.090399 2.801878 2.632334 2.152491 2.108864 33 H 2.847038 1.088493 3.444001 4.169689 2.625813 34 H 2.715828 1.085470 2.893234 4.193723 3.015675 35 H 2.153326 4.161708 3.516798 1.086999 2.720663 36 H 2.163783 4.222155 2.678455 1.088682 3.432408 37 H 2.157582 4.687469 3.994211 1.088447 2.727141 38 H 3.217930 2.428216 2.676498 3.756504 3.736840 39 H 3.718750 3.897131 2.125242 3.561656 4.885986 40 H 5.153797 5.039873 3.415774 5.639967 6.466156 41 H 5.587939 5.716722 3.414003 5.323913 6.974932 42 H 4.944825 2.859055 3.758614 6.230491 5.517230 43 H 4.933332 5.330099 7.130680 5.814603 3.485154 44 H 6.436051 4.443752 4.779769 7.212174 7.011277 45 H 6.334672 6.772614 8.533170 6.911553 4.843304 46 H 4.540589 5.304149 6.188364 4.506039 3.702658 47 H 8.272260 8.666139 10.353217 8.624351 6.853511 48 H 7.012702 7.594291 8.542621 6.864616 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619216 6.743746 0.000000 19 C 1.380356 2.780337 7.973492 0.000000 20 C 2.749484 1.388180 8.081505 2.420999 0.000000 21 C 3.411193 4.181965 6.837485 4.138594 4.803804 22 C 6.632002 7.218704 1.368586 7.986005 8.492539 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888509 7.715632 1.466494 9.231796 9.083906 25 C 4.525962 4.134928 7.348156 5.119649 4.765483 26 C 9.090185 9.062554 2.502832 10.451129 10.430093 27 C 8.093192 7.501555 2.474533 9.380409 8.865646 28 C 10.282684 10.052191 3.768504 11.633541 11.429614 29 C 9.409129 8.664377 3.750664 10.677804 10.015465 30 C 10.430348 9.878546 4.258801 11.741211 11.246268 31 C 11.773298 11.093284 5.685438 13.068111 12.448829 32 H 2.762544 3.831380 4.305309 3.980932 4.797671 33 H 4.117856 4.453413 3.632037 5.440120 5.703948 34 H 2.948167 4.200642 4.652255 4.234416 5.202572 35 H 4.557080 3.782183 4.045581 5.572174 4.940098 36 H 3.380211 2.937132 5.318561 4.155159 3.786874 37 H 4.559449 4.569074 4.300684 5.512996 5.517436 38 H 3.949047 2.841755 4.896190 4.994366 4.150329 39 H 3.343374 1.079620 6.517735 3.859914 2.142392 40 H 2.146494 3.859172 8.638274 1.078888 3.402966 41 H 3.828963 2.159402 8.837537 3.391557 1.079594 42 H 3.353971 4.695489 7.066791 4.018130 5.210594 43 H 7.544365 8.250334 2.210335 8.890062 9.512598 44 H 5.393436 4.647773 8.085991 5.858484 5.159871 45 H 9.205889 9.448160 2.733119 10.573888 10.793901 46 H 7.340251 6.554616 2.660499 8.578753 7.902923 47 H 11.206771 11.074420 4.640828 12.568405 12.452203 48 H 9.752124 8.752609 4.615231 10.962337 10.065377 21 22 23 24 25 21 C 0.000000 22 C 6.794851 0.000000 23 C 4.761397 8.801248 0.000000 24 C 7.897751 2.531738 9.738493 0.000000 25 C 2.087250 7.657515 5.201907 8.123947 0.000000 26 C 8.912019 3.017549 11.033363 1.399133 9.211099 27 C 8.144886 3.765028 9.693232 1.398743 8.035671 28 C 9.995912 4.397302 12.130001 2.417581 10.092657 29 C 9.316061 4.943856 10.919527 2.418359 9.028104 30 C 10.183274 5.202022 12.082848 2.792499 10.012906 31 C 11.438775 6.605202 13.347852 4.219156 11.126556 32 H 4.767296 4.221140 4.829876 5.677536 5.908267 33 H 3.238136 3.781268 6.088228 4.663603 3.880106 34 H 2.642262 4.407044 5.187304 5.938897 4.126775 35 H 6.316352 4.846945 5.700848 4.826870 6.494390 36 H 5.972326 5.788621 4.296142 6.344579 6.424866 37 H 6.863768 4.692657 5.909354 5.329424 7.510092 38 H 3.744355 5.590720 5.039705 5.600784 3.221237 39 H 4.667694 7.183082 3.362910 7.319404 4.212408 40 H 4.590470 8.503284 2.156440 9.960131 5.817965 41 H 5.634733 9.354095 2.137071 9.741056 5.273031 42 H 1.077113 6.822930 4.896180 8.239803 3.143660 43 H 7.510837 1.076284 9.768627 2.937796 8.441411 44 H 3.128142 8.504649 5.726857 8.733903 1.077067 45 H 8.999032 2.718872 11.276369 2.156666 9.516235 46 H 7.570049 4.027605 8.793654 2.139527 7.359078 47 H 10.825978 5.055028 13.115504 3.397024 10.980392 48 H 9.691014 5.882261 11.071108 3.398115 9.191011 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798888 6.118555 8.060099 7.492984 8.367612 33 H 5.703027 5.019615 6.813382 6.250768 7.054018 34 H 6.926561 6.458937 8.164617 7.770943 8.541780 35 H 6.179492 4.575995 7.105045 5.757859 6.928360 36 H 7.654758 6.269166 8.695752 7.498855 8.631321 37 H 6.517853 5.458021 7.591134 6.698812 7.673535 38 H 6.893538 5.307920 7.760127 6.386427 7.542551 39 H 8.694930 6.927791 9.576782 7.998607 9.270935 40 H 11.122729 10.214138 12.353509 11.538821 12.548574 41 H 11.112801 9.389710 12.037532 10.459823 11.744346 42 H 9.189154 8.640768 10.351860 9.866981 10.664756 43 H 2.907816 4.307816 4.240810 5.305470 5.281128 44 H 9.823838 8.506288 10.604108 9.391150 10.408790 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140774 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372394 3.318447 0.000000 34 H 9.911856 2.561015 1.772582 0.000000 35 H 8.163808 3.051389 4.246990 4.686942 0.000000 36 H 9.900556 2.502254 4.720188 4.512600 1.770709 37 H 8.970829 2.478025 4.895068 4.821553 1.768282 38 H 8.715587 4.021781 2.545519 3.482430 3.454948 39 H 10.417553 4.279219 4.488034 4.651782 3.449032 40 H 13.901905 4.516217 6.118420 4.701564 6.455070 41 H 12.882427 5.766750 6.551515 6.203974 5.486524 42 H 11.966197 4.685985 3.630046 2.540457 6.708437 43 H 6.613988 5.154434 4.596486 5.166902 5.905076 44 H 11.435252 6.842523 4.767329 5.174756 7.103104 45 H 4.570223 6.834380 5.857707 6.893418 6.666082 46 H 4.584428 5.546680 4.583447 6.002984 3.685497 47 H 2.667837 8.937481 7.673685 8.976855 8.132735 48 H 2.667356 8.015639 6.771211 8.334099 5.953142 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935822 4.793014 0.000000 39 H 3.063017 4.609917 2.380270 0.000000 40 H 4.976344 6.180872 5.966167 4.938723 0.000000 41 H 4.437156 6.202116 4.704955 2.493162 4.286208 42 H 6.206787 6.988930 4.556949 5.337473 4.234666 43 H 6.830253 5.665621 6.565833 8.234528 9.341554 44 H 7.102225 8.264602 3.738049 4.568017 6.585548 45 H 7.990465 6.771037 7.381290 9.192131 11.158461 46 H 5.410899 4.801464 4.454237 5.926767 9.462301 47 H 9.691134 8.522484 8.767267 10.625002 13.251746 48 H 7.718598 7.074472 6.512902 7.983341 11.879017 41 42 43 44 45 41 H 0.000000 42 H 6.127763 0.000000 43 H 10.392975 7.469424 0.000000 44 H 5.467082 4.156406 9.292237 0.000000 45 H 11.550012 9.156959 2.243606 10.206041 0.000000 46 H 8.379833 8.125003 4.776836 7.802356 4.282164 47 H 13.082070 11.137120 4.688176 11.499396 2.448148 48 H 10.403720 10.326834 6.323738 9.446204 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901105 0.0620181 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3307690294 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2909535563 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 1612 988. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 3.24D-15 for 1457 486. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000595 -0.000003174 -0.000001979 2 9 0.000000422 -0.000003349 -0.000000790 3 9 0.000000037 0.000000040 -0.000000577 4 8 -0.000000281 0.000001547 0.000000586 5 7 -0.000000658 -0.000001934 0.000002857 6 7 0.000000285 0.000000126 -0.000001353 7 7 -0.000000814 -0.000000030 0.000004172 8 7 -0.000000892 -0.000002075 0.000004962 9 7 -0.000000433 0.000004712 0.000000396 10 6 -0.000000048 -0.000000344 0.000000122 11 6 0.000000455 -0.000000612 -0.000001846 12 6 -0.000000156 -0.000001869 0.000001311 13 6 0.000000081 -0.000000180 -0.000000099 14 6 0.000000580 0.000001048 -0.000003025 15 6 0.000000512 -0.000001078 -0.000001773 16 6 0.000000335 -0.000001618 -0.000000627 17 6 -0.000000100 0.000001417 0.000000176 18 6 0.000000390 -0.000000577 -0.000001359 19 6 0.000000090 -0.000001690 -0.000000805 20 6 -0.000000107 0.000001525 -0.000000002 21 6 -0.000000341 -0.000002879 0.000003716 22 6 0.000000478 -0.000002611 -0.000001692 23 6 0.000000213 -0.000000043 -0.000000240 24 6 0.000000046 0.000000454 -0.000001088 25 6 -0.000001167 -0.000000559 0.000005001 26 6 0.000000260 -0.000000203 -0.000001088 27 6 -0.000000023 0.000002318 -0.000000481 28 6 0.000000108 0.000000893 -0.000000868 29 6 -0.000000072 0.000003433 -0.000000117 30 6 -0.000000138 0.000002647 -0.000000208 31 6 -0.000000282 0.000003951 0.000000081 32 1 0.000000622 -0.000001826 -0.000002341 33 1 -0.000000243 -0.000001633 0.000001623 34 1 0.000000039 -0.000003160 0.000000788 35 1 0.000000400 0.000002203 -0.000002589 36 1 0.000000573 0.000001327 -0.000003204 37 1 0.000000903 0.000000708 -0.000004431 38 1 -0.000000462 0.000001401 0.000001887 39 1 -0.000000265 0.000002613 0.000000456 40 1 0.000000449 -0.000002880 -0.000001009 41 1 -0.000000246 0.000002787 0.000000242 42 1 -0.000000427 -0.000004200 0.000003094 43 1 0.000000597 -0.000003422 -0.000001661 44 1 -0.000001372 0.000000449 0.000006232 45 1 0.000000383 -0.000001671 -0.000001262 46 1 -0.000000090 0.000002865 -0.000000556 47 1 0.000000110 0.000000306 -0.000000718 48 1 -0.000000345 0.000004849 0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006232 RMS 0.000001819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000043 Search for a local minimum. Step number 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= 1.55D-11 DEPred=-8.59D-12 R=-1.80D+00 Trust test=-1.80D+00 RLast= 8.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-2.67890252D-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= 1.41320465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003384 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 -0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 -0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 -0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 -0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 -0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 -0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 -0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 -0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 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 0.000226 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.196964D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747129 -1.563771 2.599352 2 9 0 -3.557640 -0.956619 1.729432 3 9 0 -6.923131 -0.957278 -1.513398 4 8 0 -0.782904 0.324087 -1.209763 5 7 0 -2.191444 1.985874 0.816340 6 7 0 1.565466 -1.040962 0.233169 7 7 0 -1.983726 2.729471 -0.291365 8 7 0 -3.807500 3.454274 0.812058 9 7 0 8.668232 0.759161 -1.745506 10 6 0 -1.504158 -0.181155 -0.113050 11 6 0 -0.862871 -1.542496 0.272658 12 6 0 -1.381599 0.814055 1.060321 13 6 0 -2.968662 -0.393865 -0.487143 14 6 0 -0.774670 -2.470214 -0.935764 15 6 0 0.493708 -1.360424 0.886711 16 6 0 -3.929639 -0.773781 0.442632 17 6 0 -3.407235 -0.212310 -1.795936 18 6 0 2.658687 -0.932242 1.061398 19 6 0 -5.260512 -0.969854 0.133252 20 6 0 -4.733913 -0.398504 -2.159669 21 6 0 -3.287263 2.421194 1.450462 22 6 0 2.399402 -1.179313 2.382291 23 6 0 -5.637026 -0.774497 -1.183371 24 6 0 3.956221 -0.572928 0.480104 25 6 0 -2.977917 3.597058 -0.246083 26 6 0 5.120891 -0.526517 1.254030 27 6 0 4.038274 -0.268049 -0.882540 28 6 0 6.333163 -0.183588 0.688083 29 6 0 5.245829 0.075493 -1.460236 30 6 0 6.401976 0.119882 -0.675900 31 6 0 7.652162 0.472724 -1.265721 32 1 0 -1.515927 -1.984387 1.025798 33 1 0 -0.339406 1.116157 1.146255 34 1 0 -1.705983 0.376730 1.999346 35 1 0 -0.102080 -2.047189 -1.677545 36 1 0 -1.756507 -2.606818 -1.385833 37 1 0 -0.393717 -3.443805 -0.632925 38 1 0 -1.027709 1.259999 -1.300213 39 1 0 -2.679610 0.076294 -2.539472 40 1 0 -5.971671 -1.260268 0.890822 41 1 0 -5.066801 -0.256790 -3.176834 42 1 0 -3.654540 1.967366 2.355624 43 1 0 3.074139 -1.158214 3.220546 44 1 0 -3.100050 4.356494 -1.000016 45 1 0 5.085388 -0.764372 2.307543 46 1 0 3.139032 -0.303949 -1.478831 47 1 0 7.227479 -0.151385 1.293085 48 1 0 5.300231 0.310048 -2.513418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433556 0.000000 3 F 8.724416 4.673594 0.000000 4 O 4.518225 4.240075 6.279847 0.000000 5 N 4.941085 3.370237 6.039759 2.974998 0.000000 6 N 2.557699 5.337802 8.666821 3.075753 4.859651 7 N 5.851985 4.488662 6.283566 2.841003 1.350219 8 N 7.008554 4.512204 5.880195 4.799376 2.183541 9 N 9.328327 12.825406 15.687277 9.476301 11.224993 10 C 3.786428 2.865811 5.650541 1.406505 2.456042 11 C 2.829498 3.118849 6.345016 2.384974 3.809212 12 C 3.543183 2.884120 6.361622 2.398289 1.445178 13 C 4.970133 2.361524 4.124132 2.411467 2.822462 14 C 3.954055 4.139947 6.358161 2.807715 4.993380 15 C 1.743190 4.157723 7.805931 2.976999 4.291004 16 C 5.210344 1.351913 3.580603 3.719902 3.282785 17 C 6.197075 3.606222 3.605042 2.741977 3.624106 18 C 2.533414 6.252166 9.921766 4.310578 5.665619 19 C 6.521206 2.334039 2.340068 4.850459 4.315335 20 C 7.351730 4.101246 2.350015 4.127339 4.583234 21 C 5.785863 3.400081 5.780837 4.212656 1.338818 22 C 1.710243 5.996846 10.106202 5.028930 5.791933 23 C 7.462531 3.583495 1.340296 4.976955 4.846703 24 C 3.971303 7.626673 11.067162 5.110733 6.667406 25 C 6.971844 4.997471 6.157335 4.056981 2.084033 26 C 4.692077 8.702178 12.365383 6.453573 7.744284 27 C 4.963275 8.061913 11.001156 4.868415 6.839281 28 C 6.063137 9.975468 13.460106 7.382274 8.797269 29 C 6.277399 9.420207 12.212823 6.039053 8.009082 30 C 6.748278 10.302350 13.394781 7.207579 8.919393 31 C 8.171021 11.690749 14.647369 8.436561 10.174536 32 H 2.788263 2.391652 6.061380 3.296075 4.032762 33 H 3.236365 3.872147 7.397183 2.524853 2.072510 34 H 3.184856 2.297674 6.429431 3.339645 2.055364 35 H 4.387106 4.973704 6.909529 2.511034 5.181748 36 H 4.820564 3.958802 5.425058 3.093398 5.111904 37 H 3.909433 4.666608 7.042109 3.831608 5.900306 38 H 5.131309 4.526886 6.302203 0.971618 2.522097 39 H 6.390607 4.478994 4.486488 2.329597 3.891822 40 H 6.939269 2.573522 2.603335 5.817727 4.983283 41 H 8.299054 5.180616 2.589143 4.749585 5.407648 42 H 5.648275 2.991854 5.848637 4.864016 2.123768 43 H 2.442404 6.800334 11.063273 6.058187 6.587250 44 H 7.925008 5.990696 6.566252 4.655477 3.121626 45 H 4.420938 8.664474 12.603228 6.927701 7.920848 46 H 4.892844 7.454149 10.083410 3.981006 6.238996 47 H 6.759890 10.823936 14.448723 8.405746 9.670123 48 H 7.098053 9.902934 12.329507 6.221274 8.367848 6 7 8 9 10 6 N 0.000000 7 N 5.204620 0.000000 8 N 7.029297 2.251451 0.000000 9 N 7.589788 10.929815 13.017245 0.000000 10 C 3.206514 2.955253 4.401994 10.345367 0.000000 11 C 2.479903 4.452431 5.824904 10.010622 1.553470 12 C 3.579171 2.420420 3.594077 10.434308 1.543458 13 C 4.636367 3.280800 4.147257 11.761388 1.526421 14 C 2.980840 5.377154 6.881315 10.012639 2.539449 15 C 1.295314 4.924711 6.456569 8.845567 2.526196 16 C 5.505583 4.074077 4.245921 12.878052 2.557919 17 C 5.434307 3.597803 4.517265 12.114587 2.540626 18 C 1.375832 6.065485 7.817625 6.845012 4.390073 19 C 6.827080 4.960104 4.705840 14.160832 3.846155 20 C 6.769092 4.564900 4.953110 13.458425 3.829779 21 C 6.084185 2.197317 1.321159 12.486410 3.520831 22 C 2.309396 6.452816 7.903252 7.752072 4.739285 23 C 7.345304 5.140045 5.021096 14.398212 4.310248 24 C 2.448620 6.839880 8.752365 5.378741 5.506455 25 C 6.510241 1.320293 1.352130 12.080345 4.057653 26 C 3.734683 7.966510 9.785612 4.820146 6.773438 27 C 2.820812 6.752711 8.847798 4.820413 5.596268 28 C 4.865487 8.866559 10.774157 3.501954 7.878161 29 C 4.202281 7.789501 9.926845 3.501660 6.887895 30 C 5.056262 8.790780 10.842766 2.586243 7.931858 31 C 6.448704 9.944476 12.022090 1.159586 9.251724 32 H 3.318629 4.916727 5.905592 10.905241 2.132783 33 H 3.019176 2.715386 4.195969 9.467168 2.150700 34 H 3.978896 3.295434 3.911176 11.036055 2.194125 35 H 2.728376 5.317760 7.084797 9.208615 2.809903 36 H 4.013550 5.452107 6.765658 10.960583 2.750909 37 H 3.219033 6.383895 7.831052 10.050954 3.485432 38 H 3.790810 2.022644 4.123562 9.719074 1.926988 39 H 5.191963 3.546489 4.890361 11.396061 2.708411 40 H 7.568953 5.763618 5.188135 15.011832 4.704351 41 H 7.498668 5.171947 5.591877 13.846732 4.699460 42 H 6.387748 3.221642 2.148695 13.043380 3.915947 43 H 3.348770 7.282143 8.627445 7.722168 5.747026 44 H 7.240188 2.096561 2.144317 12.328384 4.891199 45 H 4.095043 8.302628 9.955748 5.620065 7.044255 46 H 2.439312 6.070779 8.223546 5.636788 4.841451 47 H 5.828650 9.780394 11.619076 3.483948 8.844184 48 H 4.828813 7.990441 10.192924 3.483507 7.232064 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053864 0.000000 15 C 1.500173 2.876678 3.848339 2.482303 0.000000 16 C 3.166209 3.065171 1.390071 3.838189 4.484123 17 C 3.538681 3.648949 1.392209 3.573293 4.871562 18 C 3.660040 4.401530 5.861304 4.259337 2.213818 19 C 4.436958 4.368954 2.443202 4.849397 5.816468 20 C 4.712737 4.803816 2.431764 4.633090 6.126479 21 C 4.793301 2.523224 3.432255 5.994420 5.377192 22 C 3.901907 4.474046 6.137319 4.769764 2.429245 23 C 5.049990 5.066193 2.783843 5.155509 6.497265 24 C 4.920035 5.545511 6.994399 5.290151 3.574139 25 C 5.581893 3.464106 3.998207 6.491667 6.157275 26 C 6.148229 6.642066 8.275877 6.582613 4.716052 27 C 5.194220 5.858386 7.019211 5.293089 4.109438 28 C 7.334993 7.787901 9.378130 7.641128 5.960170 29 C 6.552635 7.128919 8.285232 6.557599 5.491145 30 C 7.512740 8.005022 9.386608 7.634158 6.288138 31 C 8.884453 9.334657 10.684524 8.932035 7.696548 32 H 1.090399 2.801876 2.632336 2.152491 2.108864 33 H 2.847038 1.088493 3.444000 4.169689 2.625813 34 H 2.715828 1.085470 2.893234 4.193722 3.015677 35 H 2.153325 4.161706 3.516793 1.086999 2.720665 36 H 2.163783 4.222156 2.678456 1.088682 3.432408 37 H 2.157582 4.687468 3.994212 1.088447 2.727140 38 H 3.217930 2.428215 2.676499 3.756507 3.736839 39 H 3.718749 3.897132 2.125242 3.561654 4.885984 40 H 5.153796 5.039872 3.415774 5.639965 6.466156 41 H 5.587939 5.716722 3.414003 5.323911 6.974931 42 H 4.944825 2.859055 3.758612 6.230490 5.517233 43 H 4.933332 5.330104 7.130682 5.814601 3.485154 44 H 6.436051 4.443753 4.779770 7.212174 7.011276 45 H 6.334669 6.772660 8.533186 6.911528 4.843302 46 H 4.540588 5.304086 6.188332 4.506072 3.702657 47 H 8.272257 8.666169 10.353226 8.624333 6.853509 48 H 7.012701 7.594241 8.542592 6.864639 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619217 6.743744 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749483 1.388180 8.081503 2.420999 0.000000 21 C 3.411192 4.181965 6.837487 4.138594 4.803804 22 C 6.632005 7.218705 1.368586 7.986008 8.492540 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888506 7.715626 1.466493 9.231794 9.083900 25 C 4.525963 4.134930 7.348154 5.119651 4.765485 26 C 9.090193 9.062558 2.502832 10.451135 10.430095 27 C 8.093176 7.501534 2.474532 9.380394 8.865627 28 C 10.282689 10.052191 3.768504 11.633544 11.429613 29 C 9.409112 8.664355 3.750663 10.677788 10.015444 30 C 10.430341 9.878535 4.258800 11.741204 11.246257 31 C 11.773290 11.093271 5.685438 13.068103 12.448816 32 H 2.762545 3.831382 4.305308 3.980933 4.797672 33 H 4.117854 4.453413 3.632038 5.440119 5.703948 34 H 2.948166 4.200642 4.652258 4.234415 5.202572 35 H 4.557075 3.782175 4.045584 5.572169 4.940089 36 H 3.380209 2.937134 5.318561 4.155156 3.786874 37 H 4.559451 4.569075 4.300680 5.512999 5.517436 38 H 3.949047 2.841757 4.896187 4.994366 4.150331 39 H 3.343374 1.079620 6.517732 3.859915 2.142392 40 H 2.146494 3.859172 8.638274 1.078888 3.402966 41 H 3.828962 2.159402 8.837535 3.391557 1.079593 42 H 3.353968 4.695487 7.066795 4.018127 5.210591 43 H 7.544369 8.250335 2.210335 8.890066 9.512599 44 H 5.393438 4.647776 8.085989 5.858487 5.159875 45 H 9.205906 9.448173 2.733119 10.573903 10.793911 46 H 7.340223 6.554584 2.660498 8.578728 7.902894 47 H 11.206781 11.074426 4.640827 12.568414 12.452208 48 H 9.752099 8.752578 4.615230 10.962313 10.065348 21 22 23 24 25 21 C 0.000000 22 C 6.794859 0.000000 23 C 4.761397 8.801249 0.000000 24 C 7.897747 2.531739 9.738488 0.000000 25 C 2.087251 7.657521 5.201909 8.123939 0.000000 26 C 8.912050 3.017552 11.033367 1.399133 9.211129 27 C 8.144840 3.765026 9.693215 1.398743 8.035613 28 C 9.995935 4.397304 12.130002 2.417581 10.092679 29 C 9.316015 4.943854 10.919509 2.418359 9.028044 30 C 10.183261 5.202022 12.082839 2.792499 10.012886 31 C 11.438759 6.605202 13.347841 4.219156 11.126531 32 H 4.767296 4.221139 4.829878 5.677535 5.908267 33 H 3.238136 3.781274 6.088227 4.663601 3.880105 34 H 2.642263 4.407052 5.187303 5.938897 4.126776 35 H 6.316349 4.846946 5.700840 4.826873 6.494386 36 H 5.972327 5.788619 4.296140 6.344580 6.424870 37 H 6.863768 4.692650 5.909355 5.329421 7.510092 38 H 3.744352 5.590722 5.039706 5.600777 3.221233 39 H 4.667694 7.183082 3.362910 7.319397 4.212410 40 H 4.590469 8.503288 2.156441 9.960128 5.817966 41 H 5.634733 9.354096 2.137071 9.741050 5.273034 42 H 1.077113 6.822940 4.896177 8.239803 3.143660 43 H 7.510845 1.076284 9.768629 2.937797 8.441416 44 H 3.128142 8.504653 5.726860 8.733894 1.077067 45 H 8.999095 2.718876 11.276380 2.156665 9.516300 46 H 7.569968 4.027602 8.793628 2.139527 7.358980 47 H 10.826021 5.055030 13.115510 3.397024 10.980436 48 H 9.690941 5.882259 11.071082 3.398115 9.190918 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798885 6.118556 8.060096 7.492985 8.367611 33 H 5.703055 5.019574 6.813401 6.250730 7.054009 34 H 6.926584 6.458909 8.164633 7.770917 8.541775 35 H 6.179482 4.576014 7.105038 5.757876 6.928364 36 H 7.654746 6.269182 8.695743 7.498870 8.631323 37 H 6.517827 5.458047 7.591113 6.698834 7.673535 38 H 6.893554 5.307878 7.760136 6.386387 7.542536 39 H 8.694933 6.927768 9.576781 7.998583 9.270922 40 H 11.122736 10.214123 12.353513 11.538806 12.548568 41 H 11.112802 9.389692 12.037530 10.459802 11.744334 42 H 9.189187 8.640728 10.351885 9.866942 10.664748 43 H 2.907821 4.307814 4.240814 5.305468 5.281129 44 H 9.823869 8.506226 10.604128 9.391085 10.408767 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372383 3.318446 0.000000 34 H 9.911849 2.561014 1.772583 0.000000 35 H 8.163812 3.051389 4.246990 4.686942 0.000000 36 H 9.900559 2.502252 4.720189 4.512599 1.770709 37 H 8.970830 2.478027 4.895067 4.821554 1.768282 38 H 8.715569 4.021782 2.545517 3.482429 3.454948 39 H 10.417538 4.279219 4.488034 4.651783 3.449023 40 H 13.901898 4.516218 6.118419 4.701562 6.455064 41 H 12.882413 5.766751 6.551515 6.203973 5.486515 42 H 11.966186 4.685985 3.630048 2.540459 6.708434 43 H 6.613989 5.154434 4.596491 5.166909 5.905078 44 H 11.435223 6.842524 4.767328 5.174757 7.103100 45 H 4.570224 6.834374 5.857762 6.893463 6.666062 46 H 4.584428 5.546682 4.583373 6.002933 3.685537 47 H 2.667837 8.937477 7.673720 8.976885 8.132721 48 H 2.667356 8.015641 6.771154 8.334058 5.953169 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935830 4.793015 0.000000 39 H 3.063020 4.609916 2.380272 0.000000 40 H 4.976340 6.180874 5.966167 4.938723 0.000000 41 H 4.437157 6.202117 4.704957 2.493162 4.286208 42 H 6.206786 6.988931 4.556946 5.337472 4.234662 43 H 6.830251 5.665615 6.565834 8.234528 9.341558 44 H 7.102230 8.264602 3.738047 4.568019 6.585551 45 H 7.990443 6.770990 7.381324 9.192142 11.158476 46 H 5.410930 4.801517 4.454163 5.926731 9.462278 47 H 9.691118 8.522451 8.767288 10.625006 13.251755 48 H 7.718622 7.074512 6.512841 7.983307 11.878995 41 42 43 44 45 41 H 0.000000 42 H 6.127760 0.000000 43 H 10.392976 7.469435 0.000000 44 H 5.467086 4.156406 9.292241 0.000000 45 H 11.550021 9.157022 2.243616 10.206107 0.000000 46 H 8.379805 8.124933 4.776832 7.802252 4.282163 47 H 13.082072 11.137165 4.688182 11.499441 2.448149 48 H 10.403691 10.326771 6.323735 9.446102 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901100 0.0620182 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3312050306 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2913895528 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3304 2802. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1457 486. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 3 cycles NFock= 3 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 0.000000721 -0.000003360 -0.000002056 2 9 0.000000361 -0.000003284 -0.000000881 3 9 0.000000232 0.000000057 -0.000000461 4 8 -0.000000140 0.000001165 0.000000674 5 7 -0.000000369 -0.000001501 0.000003245 6 7 0.000000278 0.000000124 -0.000001474 7 7 -0.000000769 -0.000000287 0.000003467 8 7 -0.000000843 -0.000002412 0.000005199 9 7 -0.000000254 0.000004884 0.000000301 10 6 0.000000144 -0.000000214 -0.000000142 11 6 0.000000398 -0.000000619 -0.000001830 12 6 -0.000000138 -0.000001786 0.000001363 13 6 -0.000000002 -0.000000198 -0.000000159 14 6 0.000000606 0.000000966 -0.000003168 15 6 0.000000377 -0.000000991 -0.000001658 16 6 0.000000060 -0.000001843 -0.000000375 17 6 -0.000000202 0.000001426 0.000000040 18 6 0.000000202 -0.000000779 -0.000001300 19 6 0.000000486 -0.000001656 -0.000000546 20 6 -0.000000086 0.000001530 0.000000057 21 6 -0.000001060 -0.000002735 0.000003560 22 6 0.000000542 -0.000002377 -0.000001570 23 6 -0.000000109 -0.000000010 -0.000000648 24 6 0.000000382 0.000000504 -0.000000856 25 6 -0.000001069 -0.000000430 0.000005492 26 6 0.000000270 -0.000000229 -0.000000935 27 6 0.000000009 0.000002329 -0.000000801 28 6 0.000000054 0.000000895 -0.000000619 29 6 -0.000000131 0.000003412 -0.000000244 30 6 0.000000048 0.000002830 -0.000000459 31 6 -0.000000701 0.000003590 0.000000304 32 1 0.000000623 -0.000001772 -0.000002417 33 1 -0.000000219 -0.000001614 0.000001677 34 1 0.000000030 -0.000003155 0.000000786 35 1 0.000000416 0.000002201 -0.000002584 36 1 0.000000604 0.000001359 -0.000003161 37 1 0.000000876 0.000000754 -0.000004404 38 1 -0.000000566 0.000001475 0.000001937 39 1 -0.000000274 0.000002622 0.000000497 40 1 0.000000357 -0.000002894 -0.000001028 41 1 -0.000000224 0.000002788 0.000000239 42 1 -0.000000288 -0.000004148 0.000003017 43 1 0.000000577 -0.000003418 -0.000001708 44 1 -0.000001302 0.000000414 0.000006184 45 1 0.000000391 -0.000001584 -0.000001412 46 1 -0.000000063 0.000002815 -0.000000542 47 1 0.000000118 0.000000351 -0.000000688 48 1 -0.000000355 0.000004803 0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006184 RMS 0.000001819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000347 RMS 0.000000077 Search for a local minimum. Step number 136 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= 8.19D-12 DEPred=-1.20D-11 R=-6.84D-01 Trust test=-6.84D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-9.52146963D-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: 0.30766 0.69234 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 -0.00000 0.00000 -0.00000 3.29415 R2 3.23189 -0.00000 -0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 -0.00000 0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 -0.00000 0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 -0.00000 0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 -0.00000 0.00000 1.83609 R7 2.55154 0.00000 -0.00000 0.00000 -0.00000 2.55154 R8 2.73099 0.00000 -0.00000 0.00000 -0.00000 2.73099 R9 2.53000 0.00000 0.00000 -0.00000 0.00000 2.53000 R10 2.44779 0.00000 0.00000 -0.00000 0.00000 2.44779 R11 2.59995 0.00000 0.00000 -0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 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-0.00000 3.13806 D97 3.13968 -0.00000 -0.00000 0.00000 -0.00000 3.13968 D98 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D99 -0.00204 0.00000 -0.00000 0.00000 -0.00000 -0.00204 D100 3.14057 0.00000 -0.00000 0.00000 0.00000 3.14057 D101 -3.13968 0.00000 -0.00000 0.00000 -0.00000 -3.13968 D102 0.00713 -0.00000 -0.00000 0.00000 -0.00000 0.00713 D103 0.00222 0.00000 -0.00000 -0.00000 -0.00000 0.00222 D104 -3.13415 -0.00000 -0.00000 -0.00000 -0.00000 -3.13416 D105 3.14051 0.00000 0.00000 -0.00000 0.00000 3.14051 D106 0.00050 -0.00000 0.00000 -0.00000 0.00000 0.00050 D107 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D108 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D109 -0.00167 -0.00000 0.00000 0.00000 0.00000 -0.00166 D110 -3.14043 -0.00000 -0.00000 -0.00000 -0.00000 -3.14043 D111 3.13478 -0.00000 0.00000 0.00000 0.00000 3.13478 D112 -0.00398 0.00000 0.00000 -0.00000 0.00000 -0.00398 D113 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D114 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D115 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D118 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13902 0.00000 0.00000 0.00000 0.00000 3.13903 D120 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D121 0.00057 0.00000 -0.00000 0.00000 -0.00000 0.00057 D122 3.14076 0.00000 -0.00000 0.00000 0.00000 3.14076 D123 3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.999253D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563773 2.599344 2 9 0 -3.557638 -0.956628 1.729429 3 9 0 -6.923133 -0.957273 -1.513397 4 8 0 -0.782906 0.324094 -1.209763 5 7 0 -2.191446 1.985873 0.816349 6 7 0 1.565467 -1.040962 0.233163 7 7 0 -1.983731 2.729473 -0.291354 8 7 0 -3.807505 3.454269 0.812075 9 7 0 8.668241 0.759148 -1.745502 10 6 0 -1.504159 -0.181152 -0.113052 11 6 0 -0.862871 -1.542495 0.272650 12 6 0 -1.381600 0.814052 1.060324 13 6 0 -2.968663 -0.393862 -0.487144 14 6 0 -0.774668 -2.470207 -0.935777 15 6 0 0.493709 -1.360425 0.886704 16 6 0 -3.929639 -0.773784 0.442631 17 6 0 -3.407239 -0.212301 -1.795935 18 6 0 2.658687 -0.932242 1.061394 19 6 0 -5.260512 -0.969857 0.133251 20 6 0 -4.733916 -0.398495 -2.159668 21 6 0 -3.287265 2.421187 1.450474 22 6 0 2.399401 -1.179312 2.382286 23 6 0 -5.637028 -0.774493 -1.183371 24 6 0 3.956222 -0.572928 0.480101 25 6 0 -2.977923 3.597059 -0.246066 26 6 0 5.120884 -0.526475 1.254038 27 6 0 4.038287 -0.268094 -0.882552 28 6 0 6.333157 -0.183549 0.688094 29 6 0 5.245844 0.075445 -1.460247 30 6 0 6.401981 0.119875 -0.675900 31 6 0 7.652169 0.472713 -1.265718 32 1 0 -1.515926 -1.984390 1.025788 33 1 0 -0.339407 1.116155 1.146258 34 1 0 -1.705982 0.376723 1.999347 35 1 0 -0.102077 -2.047179 -1.677555 36 1 0 -1.756505 -2.606808 -1.385848 37 1 0 -0.393717 -3.443800 -0.632941 38 1 0 -1.027713 1.260006 -1.300210 39 1 0 -2.679614 0.076308 -2.539471 40 1 0 -5.971671 -1.260275 0.890820 41 1 0 -5.066805 -0.256776 -3.176832 42 1 0 -3.654540 1.967355 2.355635 43 1 0 3.074137 -1.158217 3.220542 44 1 0 -3.100059 4.356497 -0.999995 45 1 0 5.085372 -0.764291 2.307560 46 1 0 3.139051 -0.304025 -1.478852 47 1 0 7.227466 -0.151313 1.293104 48 1 0 5.300254 0.309965 -2.513436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433553 0.000000 3 F 8.724413 4.673594 0.000000 4 O 4.518224 4.240076 6.279848 0.000000 5 N 4.941080 3.370238 6.039759 2.975000 0.000000 6 N 2.557699 5.337803 8.666823 3.075756 4.859654 7 N 5.851981 4.488662 6.283564 2.841004 1.350219 8 N 7.008548 4.512203 5.880193 4.799377 2.183541 9 N 9.328327 12.825410 15.687285 9.476310 11.225005 10 C 3.786426 2.865812 5.650541 1.406505 2.456043 11 C 2.829497 3.118849 6.345016 2.384973 3.809213 12 C 3.543179 2.884121 6.361622 2.398289 1.445177 13 C 4.970131 2.361524 4.124132 2.411467 2.822463 14 C 3.954057 4.139948 6.358163 2.807713 4.993380 15 C 1.743190 4.157722 7.805931 2.976999 4.291004 16 C 5.210340 1.351913 3.580603 3.719902 3.282786 17 C 6.197073 3.606222 3.605042 2.741977 3.624106 18 C 2.533414 6.252165 9.921767 4.310579 5.665618 19 C 6.521203 2.334039 2.340068 4.850459 4.315336 20 C 7.351729 4.101246 2.350015 4.127340 4.583234 21 C 5.785857 3.400081 5.780835 4.212656 1.338818 22 C 1.710243 5.996843 10.106201 5.028928 5.791928 23 C 7.462529 3.583495 1.340296 4.976956 4.846703 24 C 3.971303 7.626673 11.067165 5.110736 6.667409 25 C 6.971839 4.997470 6.157333 4.056983 2.084033 26 C 4.692076 8.702171 12.365380 6.453566 7.744264 27 C 4.963276 8.061923 11.001167 4.868435 6.839313 28 C 6.063136 9.975463 13.460106 7.382270 8.797255 29 C 6.277401 9.420218 12.212835 6.039072 8.009114 30 C 6.748278 10.302353 13.394787 7.207587 8.919403 31 C 8.171021 11.690753 14.647376 8.436569 10.174547 32 H 2.788263 2.391651 6.061379 3.296074 4.032763 33 H 3.236360 3.872148 7.397183 2.524854 2.072510 34 H 3.184850 2.297675 6.429431 3.339645 2.055364 35 H 4.387105 4.973706 6.909534 2.511035 5.181750 36 H 4.820566 3.958804 5.425060 3.093394 5.111903 37 H 3.909437 4.666607 7.042109 3.831607 5.900306 38 H 5.131307 4.526887 6.302203 0.971618 2.522098 39 H 6.390606 4.478994 4.486488 2.329597 3.891821 40 H 6.939266 2.573523 2.603335 5.817727 4.983284 41 H 8.299053 5.180616 2.589144 4.749586 5.407648 42 H 5.648268 2.991855 5.848638 4.864016 2.123768 43 H 2.442403 6.800331 11.063271 6.058187 6.587246 44 H 7.925004 5.990696 6.566250 4.655478 3.121625 45 H 4.420936 8.664460 12.603221 6.927686 7.920808 46 H 4.892847 7.454168 10.083426 3.981042 6.239053 47 H 6.759888 10.823927 14.448719 8.405737 9.670096 48 H 7.098054 9.902950 12.329524 6.221302 8.367897 6 7 8 9 10 6 N 0.000000 7 N 5.204624 0.000000 8 N 7.029301 2.251451 0.000000 9 N 7.589789 10.929832 13.017261 0.000000 10 C 3.206516 2.955253 4.401993 10.345374 0.000000 11 C 2.479903 4.452431 5.824903 10.010623 1.553470 12 C 3.579173 2.420420 3.594076 10.434316 1.543458 13 C 4.636369 3.280799 4.147256 11.761395 1.526422 14 C 2.980838 5.377154 6.881315 10.012638 2.539450 15 C 1.295314 4.924712 6.456569 8.845568 2.526196 16 C 5.505584 4.074077 4.245920 12.878058 2.557919 17 C 5.434310 3.597801 4.517263 12.114597 2.540626 18 C 1.375832 6.065486 7.817625 6.845012 4.390073 19 C 6.827081 4.960103 4.705839 14.160838 3.846155 20 C 6.769094 4.564898 4.953108 13.458435 3.829779 21 C 6.084187 2.197318 1.321159 12.486423 3.520831 22 C 2.309396 6.452813 7.903247 7.752071 4.739283 23 C 7.345306 5.140044 5.021094 14.398220 4.310249 24 C 2.448620 6.839886 8.752370 5.378741 5.506458 25 C 6.510245 1.320293 1.352130 12.080363 4.057653 26 C 3.734684 7.966491 9.785590 4.820146 6.773431 27 C 2.820812 6.752749 8.847835 4.820413 5.596284 28 C 4.865489 8.866546 10.774141 3.501954 7.878157 29 C 4.202281 7.789539 9.926883 3.501660 6.887910 30 C 5.056263 8.790793 10.842779 2.586243 7.931863 31 C 6.448705 9.944492 12.022105 1.159586 9.251730 32 H 3.318629 4.916727 5.905592 10.905242 2.132783 33 H 3.019179 2.715387 4.195969 9.467177 2.150701 34 H 3.978897 3.295434 3.911176 11.036061 2.194125 35 H 2.728373 5.317761 7.084800 9.208613 2.809904 36 H 4.013549 5.452104 6.765657 10.960581 2.750908 37 H 3.219033 6.383895 7.831051 10.050952 3.485432 38 H 3.790814 2.022645 4.123564 9.719087 1.926988 39 H 5.191966 3.546487 4.890360 11.396072 2.708411 40 H 7.568954 5.763617 5.188134 15.011837 4.704352 41 H 7.498671 5.171945 5.591875 13.846743 4.699460 42 H 6.387749 3.221642 2.148695 13.043390 3.915947 43 H 3.348770 7.282140 8.627440 7.722167 5.747024 44 H 7.240192 2.096561 2.144317 12.328405 4.891199 45 H 4.095046 8.302588 9.955701 5.620064 7.044241 46 H 2.439311 6.070845 8.223610 5.636787 4.841478 47 H 5.828651 9.780367 11.619044 3.483949 8.844175 48 H 4.828814 7.990501 10.192985 3.483507 7.232086 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053865 0.000000 15 C 1.500173 2.876678 3.848340 2.482304 0.000000 16 C 3.166209 3.065172 1.390071 3.838190 4.484123 17 C 3.538681 3.648949 1.392209 3.573295 4.871563 18 C 3.660041 4.401529 5.861305 4.259338 2.213818 19 C 4.436958 4.368954 2.443201 4.849399 5.816467 20 C 4.712738 4.803816 2.431764 4.633092 6.126479 21 C 4.793301 2.523224 3.432254 5.994420 5.377191 22 C 3.901907 4.474042 6.137317 4.769765 2.429245 23 C 5.049990 5.066193 2.783843 5.155510 6.497265 24 C 4.920036 5.545513 6.994402 5.290151 3.574140 25 C 5.581893 3.464106 3.998206 6.491667 6.157275 26 C 6.148230 6.642050 8.275873 6.582622 4.716053 27 C 5.194221 5.858411 7.019225 5.293078 4.109439 28 C 7.334995 7.787890 9.378127 7.641135 5.960171 29 C 6.552637 7.128942 8.285246 6.557589 5.491146 30 C 7.512742 8.005029 9.386614 7.634157 6.288139 31 C 8.884455 9.334664 10.684531 8.932034 7.696549 32 H 1.090399 2.801877 2.632335 2.152491 2.108864 33 H 2.847038 1.088493 3.444000 4.169689 2.625813 34 H 2.715828 1.085470 2.893234 4.193722 3.015676 35 H 2.153325 4.161707 3.516796 1.086999 2.720664 36 H 2.163783 4.222155 2.678456 1.088682 3.432408 37 H 2.157582 4.687469 3.994211 1.088447 2.727141 38 H 3.217930 2.428216 2.676499 3.756505 3.736840 39 H 3.718750 3.897131 2.125242 3.561656 4.885985 40 H 5.153797 5.039873 3.415774 5.639966 6.466156 41 H 5.587939 5.716722 3.414003 5.323913 6.974932 42 H 4.944825 2.859055 3.758612 6.230490 5.517232 43 H 4.933332 5.330101 7.130680 5.814603 3.485154 44 H 6.436051 4.443752 4.779769 7.212174 7.011276 45 H 6.334671 6.772628 8.533175 6.911546 4.843303 46 H 4.540589 5.304130 6.188354 4.506049 3.702658 47 H 8.272259 8.666148 10.353220 8.624345 6.853510 48 H 7.012702 7.594276 8.542612 6.864623 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619216 6.743745 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081504 2.420999 0.000000 21 C 3.411192 4.181964 6.837486 4.138593 4.803803 22 C 6.632003 7.218705 1.368586 7.986006 8.492540 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888508 7.715630 1.466494 9.231796 9.083904 25 C 4.525962 4.134928 7.348155 5.119649 4.765483 26 C 9.090188 9.062555 2.502832 10.451131 10.430093 27 C 8.093187 7.501549 2.474532 9.380405 8.865640 28 C 10.282686 10.052191 3.768504 11.633542 11.429613 29 C 9.409124 8.664370 3.750664 10.677799 10.015459 30 C 10.430346 9.878543 4.258801 11.741209 11.246265 31 C 11.773296 11.093280 5.685438 13.068108 12.448825 32 H 2.762544 3.831381 4.305309 3.980933 4.797672 33 H 4.117855 4.453413 3.632038 5.440120 5.703948 34 H 2.948166 4.200641 4.652256 4.234415 5.202572 35 H 4.557078 3.782180 4.045583 5.572172 4.940094 36 H 3.380210 2.937133 5.318561 4.155158 3.786875 37 H 4.559450 4.569075 4.300682 5.512997 5.517436 38 H 3.949047 2.841756 4.896189 4.994366 4.150330 39 H 3.343374 1.079620 6.517734 3.859914 2.142392 40 H 2.146494 3.859172 8.638274 1.078888 3.402966 41 H 3.828962 2.159402 8.837536 3.391557 1.079593 42 H 3.353969 4.695487 7.066793 4.018127 5.210591 43 H 7.544366 8.250335 2.210335 8.890063 9.512598 44 H 5.393437 4.647774 8.085990 5.858486 5.159872 45 H 9.205894 9.448164 2.733119 10.573893 10.793904 46 H 7.340242 6.554607 2.660499 8.578746 7.902914 47 H 11.206774 11.074422 4.640827 12.568408 12.452205 48 H 9.752116 8.752600 4.615231 10.962330 10.065368 21 22 23 24 25 21 C 0.000000 22 C 6.794854 0.000000 23 C 4.761396 8.801248 0.000000 24 C 7.897750 2.531738 9.738491 0.000000 25 C 2.087250 7.657517 5.201908 8.123945 0.000000 26 C 8.912029 3.017550 11.033365 1.399133 9.211108 27 C 8.144873 3.765027 9.693227 1.398743 8.035653 28 C 9.995919 4.397303 12.130001 2.417581 10.092664 29 C 9.316048 4.943855 10.919521 2.418359 9.028086 30 C 10.183270 5.202022 12.082845 2.792499 10.012900 31 C 11.438771 6.605202 13.347848 4.219156 11.126548 32 H 4.767296 4.221140 4.829877 5.677535 5.908267 33 H 3.238136 3.781270 6.088227 4.663603 3.880105 34 H 2.642262 4.407047 5.187303 5.938898 4.126775 35 H 6.316351 4.846946 5.700845 4.826871 6.494388 36 H 5.972326 5.788621 4.296141 6.344579 6.424867 37 H 6.863768 4.692654 5.909355 5.329422 7.510092 38 H 3.744353 5.590720 5.039705 5.600782 3.221235 39 H 4.667693 7.183082 3.362910 7.319402 4.212408 40 H 4.590469 8.503285 2.156440 9.960130 5.817966 41 H 5.634732 9.354095 2.137071 9.741054 5.273031 42 H 1.077113 6.822934 4.896177 8.239804 3.143660 43 H 7.510839 1.076284 9.768627 2.937797 8.441412 44 H 3.128142 8.504650 5.726858 8.733901 1.077067 45 H 8.999052 2.718873 11.276372 2.156666 9.516255 46 H 7.570025 4.027604 8.793646 2.139527 7.359048 47 H 10.825992 5.055028 13.115506 3.397024 10.980405 48 H 9.690992 5.882260 11.071100 3.398115 9.190983 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798887 6.118555 8.060098 7.492985 8.367612 33 H 5.703036 5.019603 6.813388 6.250757 7.054016 34 H 6.926569 6.458929 8.164622 7.770936 8.541779 35 H 6.179490 4.576001 7.105044 5.757865 6.928362 36 H 7.654754 6.269171 8.695749 7.498860 8.631322 37 H 6.517845 5.458028 7.591127 6.698818 7.673535 38 H 6.893543 5.307907 7.760129 6.386416 7.542546 39 H 8.694931 6.927784 9.576782 7.998600 9.270931 40 H 11.122731 10.214133 12.353511 11.538816 12.548572 41 H 11.112802 9.389705 12.037531 10.459817 11.744343 42 H 9.189166 8.640757 10.351869 9.866971 10.664755 43 H 2.907818 4.307816 4.240811 5.305469 5.281128 44 H 9.823847 8.506269 10.604114 9.391130 10.408783 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141610 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372391 3.318447 0.000000 34 H 9.911855 2.561014 1.772582 0.000000 35 H 8.163810 3.051389 4.246990 4.686942 0.000000 36 H 9.900557 2.502253 4.720188 4.512600 1.770709 37 H 8.970828 2.478026 4.895067 4.821553 1.768282 38 H 8.715581 4.021781 2.545518 3.482429 3.454948 39 H 10.417549 4.279219 4.488034 4.651782 3.449029 40 H 13.901903 4.516217 6.118420 4.701563 6.455068 41 H 12.882423 5.766750 6.551515 6.203973 5.486521 42 H 11.966195 4.685984 3.630047 2.540458 6.708435 43 H 6.613988 5.154434 4.596488 5.166904 5.905077 44 H 11.435243 6.842523 4.767329 5.174757 7.103102 45 H 4.570223 6.834378 5.857724 6.893432 6.666076 46 H 4.584428 5.546681 4.583425 6.002969 3.685510 47 H 2.667837 8.937479 7.673696 8.976865 8.132731 48 H 2.667356 8.015640 6.771195 8.334088 5.953151 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935825 4.793014 0.000000 39 H 3.063019 4.609917 2.380271 0.000000 40 H 4.976342 6.180873 5.966167 4.938723 0.000000 41 H 4.437157 6.202117 4.704956 2.493162 4.286208 42 H 6.206786 6.988930 4.556947 5.337472 4.234663 43 H 6.830252 5.665619 6.565833 8.234528 9.341555 44 H 7.102227 8.264602 3.738048 4.568017 6.585550 45 H 7.990458 6.771022 7.381300 9.192134 11.158466 46 H 5.410909 4.801479 4.454215 5.926756 9.462294 47 H 9.691129 8.522474 8.767273 10.625003 13.251748 48 H 7.718605 7.074483 6.512884 7.983331 11.879011 41 42 43 44 45 41 H 0.000000 42 H 6.127760 0.000000 43 H 10.392975 7.469428 0.000000 44 H 5.467083 4.156406 9.292238 0.000000 45 H 11.550015 9.156979 2.243609 10.206061 0.000000 46 H 8.379824 8.124983 4.776835 7.802324 4.282164 47 H 13.082070 11.137135 4.688178 11.499410 2.448148 48 H 10.403711 10.326816 6.323737 9.446173 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901104 0.0620181 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3309342413 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2911187654 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3496. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 1612 988. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3295. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2882 1145. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000642 -0.000003258 -0.000002040 2 9 0.000000400 -0.000003316 -0.000000812 3 9 0.000000094 0.000000044 -0.000000538 4 8 -0.000000242 0.000001389 0.000000642 5 7 -0.000000444 -0.000001668 0.000002836 6 7 0.000000296 0.000000140 -0.000001394 7 7 -0.000000909 -0.000000271 0.000004113 8 7 -0.000001039 -0.000002032 0.000005012 9 7 -0.000000388 0.000004781 0.000000371 10 6 -0.000000024 -0.000000285 0.000000062 11 6 0.000000432 -0.000000590 -0.000001841 12 6 -0.000000208 -0.000001741 0.000001341 13 6 0.000000042 -0.000000219 -0.000000141 14 6 0.000000588 0.000001018 -0.000003088 15 6 0.000000391 -0.000001070 -0.000001706 16 6 0.000000248 -0.000001701 -0.000000629 17 6 -0.000000091 0.000001414 0.000000215 18 6 0.000000375 -0.000000677 -0.000001337 19 6 0.000000253 -0.000001673 -0.000000704 20 6 -0.000000130 0.000001522 0.000000014 21 6 -0.000000446 -0.000002998 0.000003655 22 6 0.000000517 -0.000002486 -0.000001665 23 6 0.000000115 -0.000000030 -0.000000368 24 6 0.000000107 0.000000467 -0.000000992 25 6 -0.000000997 -0.000000547 0.000005154 26 6 0.000000268 -0.000000232 -0.000001011 27 6 -0.000000032 0.000002323 -0.000000588 28 6 0.000000128 0.000000881 -0.000000733 29 6 -0.000000154 0.000003440 -0.000000217 30 6 -0.000000106 0.000002709 -0.000000247 31 6 -0.000000312 0.000003834 0.000000099 32 1 0.000000639 -0.000001799 -0.000002388 33 1 -0.000000267 -0.000001639 0.000001652 34 1 0.000000055 -0.000003146 0.000000774 35 1 0.000000405 0.000002195 -0.000002589 36 1 0.000000594 0.000001340 -0.000003184 37 1 0.000000895 0.000000719 -0.000004421 38 1 -0.000000485 0.000001432 0.000001882 39 1 -0.000000279 0.000002612 0.000000462 40 1 0.000000409 -0.000002884 -0.000001021 41 1 -0.000000236 0.000002786 0.000000229 42 1 -0.000000405 -0.000004187 0.000003116 43 1 0.000000591 -0.000003423 -0.000001675 44 1 -0.000001364 0.000000460 0.000006203 45 1 0.000000391 -0.000001660 -0.000001320 46 1 -0.000000079 0.000002867 -0.000000550 47 1 0.000000112 0.000000300 -0.000000711 48 1 -0.000000349 0.000004858 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006203 RMS 0.000001818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000029 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= 1.68D-11 DEPred=-3.00D-11 R=-5.61D-01 Trust test=-5.61D-01 RLast= 7.78D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-1.50390765D-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: 0.69457 0.30543 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000751 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 0.00000 0.00000 -0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 -0.00000 0.00000 2.65791 R6 1.83609 -0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 -0.00000 -0.00000 0.00000 -0.00000 2.53000 R10 2.44779 0.00000 -0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 -0.00000 0.00000 -0.00000 2.59995 R12 2.49499 -0.00000 -0.00000 0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 0.00000 -0.00000 0.00000 0.00000 2.55516 R15 2.19130 0.00000 -0.00000 0.00000 0.00000 2.19130 R16 2.93563 -0.00000 -0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 -0.00000 0.00000 0.00000 2.91671 R18 2.88452 -0.00000 -0.00000 0.00000 -0.00000 2.88452 R19 2.88375 0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83492 -0.00000 -0.00000 0.00000 -0.00000 2.83492 R21 2.06056 -0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 -0.00000 -0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 -0.00000 0.00000 -0.00000 0.00000 2.05124 R24 2.62685 -0.00000 -0.00000 0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 0.00000 0.00000 -0.00000 0.00000 2.05687 R29 2.60849 -0.00000 0.00000 -0.00000 0.00000 2.60849 R30 2.62328 0.00000 -0.00000 0.00000 0.00000 2.62328 R31 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 -0.00000 -0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 -0.00000 -0.00000 0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 -0.00000 0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 -0.00000 0.00000 -0.00000 2.03880 R36 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 0.00000 -0.00000 0.00000 0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 0.00000 2.03388 R40 2.64398 0.00000 -0.00000 0.00000 -0.00000 2.64398 R41 2.64324 0.00000 -0.00000 0.00000 0.00000 2.64324 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 0.00000 0.00000 -0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 -0.00000 0.00000 2.04206 R45 2.61161 0.00000 0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 -0.00000 -0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 -0.00000 -0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 -0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 0.00000 -0.00000 0.00000 0.00000 1.56033 A2 1.86440 0.00000 0.00000 -0.00000 0.00000 1.86440 A3 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A4 1.91285 0.00000 -0.00000 0.00000 0.00000 1.91285 A5 2.26836 0.00000 0.00000 -0.00000 -0.00000 2.26836 A6 1.95327 0.00000 0.00000 0.00000 0.00000 1.95327 A7 1.79047 0.00000 0.00000 -0.00000 0.00000 1.79047 A8 1.79172 -0.00000 0.00000 -0.00000 -0.00000 1.79172 A9 1.87203 -0.00000 0.00000 -0.00000 -0.00000 1.87203 A10 1.89699 -0.00000 -0.00000 0.00000 0.00000 1.89699 A11 1.92939 0.00000 -0.00000 0.00000 -0.00000 1.92939 A12 1.92145 0.00000 -0.00000 -0.00000 -0.00000 1.92145 A13 1.91219 -0.00000 0.00000 -0.00000 -0.00000 1.91219 A14 1.93088 0.00000 0.00000 0.00000 0.00000 1.93088 A15 1.93906 -0.00000 0.00000 0.00000 0.00000 1.93906 A16 1.94826 0.00000 -0.00000 0.00000 -0.00000 1.94826 A17 1.85396 0.00000 0.00000 -0.00000 0.00000 1.85396 A18 1.92373 -0.00000 0.00000 -0.00000 -0.00000 1.92373 A19 1.91261 0.00000 0.00000 -0.00000 0.00000 1.91261 A20 1.88394 -0.00000 -0.00000 0.00000 0.00000 1.88394 A21 1.92835 -0.00000 -0.00000 0.00000 0.00000 1.92835 A22 1.90162 0.00000 -0.00000 0.00000 -0.00000 1.90162 A23 1.88101 0.00000 0.00000 -0.00000 -0.00000 1.88101 A24 1.89125 0.00000 -0.00000 -0.00000 -0.00000 1.89125 A25 1.95427 0.00000 0.00000 -0.00000 0.00000 1.95427 A26 1.90673 -0.00000 0.00000 -0.00000 -0.00000 1.90673 A27 2.13819 -0.00000 -0.00000 0.00000 0.00000 2.13819 A28 2.11118 0.00000 0.00000 -0.00000 -0.00000 2.11118 A29 2.03382 -0.00000 0.00000 -0.00000 -0.00000 2.03382 A30 1.91725 0.00000 -0.00000 0.00000 -0.00000 1.91725 A31 1.93000 0.00000 0.00000 -0.00000 0.00000 1.93000 A32 1.92164 0.00000 0.00000 -0.00000 -0.00000 1.92164 A33 1.90154 -0.00000 -0.00000 0.00000 0.00000 1.90154 A34 1.89801 -0.00000 -0.00000 0.00000 -0.00000 1.89801 A35 1.89487 -0.00000 -0.00000 0.00000 -0.00000 1.89487 A36 1.98688 -0.00000 0.00000 -0.00000 -0.00000 1.98688 A37 2.11701 0.00000 0.00000 0.00000 0.00000 2.11701 A38 2.17928 -0.00000 -0.00000 -0.00000 -0.00000 2.17928 A39 2.07532 -0.00000 -0.00000 -0.00000 -0.00000 2.07532 A40 2.04815 -0.00000 -0.00000 0.00000 0.00000 2.04815 A41 2.15969 0.00000 0.00000 -0.00000 0.00000 2.15969 A42 2.12927 0.00000 -0.00000 0.00000 0.00000 2.12927 A43 2.06007 0.00000 0.00000 0.00000 0.00000 2.06007 A44 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A45 2.00006 -0.00000 0.00000 0.00000 0.00000 2.00006 A46 2.07577 -0.00000 -0.00000 0.00000 -0.00000 2.07577 A47 2.20735 0.00000 0.00000 -0.00000 0.00000 2.20735 A48 2.04396 -0.00000 -0.00000 0.00000 -0.00000 2.04396 A49 2.11342 0.00000 -0.00000 0.00000 0.00000 2.11342 A50 2.12580 0.00000 0.00000 -0.00000 -0.00000 2.12580 A51 2.06677 -0.00000 0.00000 -0.00000 -0.00000 2.06677 A52 2.12228 0.00000 0.00000 -0.00000 -0.00000 2.12228 A53 2.09413 0.00000 -0.00000 0.00000 0.00000 2.09413 A54 1.92590 -0.00000 0.00000 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A73 2.07370 0.00000 -0.00000 -0.00000 -0.00000 2.07370 A74 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A75 2.09040 0.00000 -0.00000 -0.00000 -0.00000 2.09040 A76 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A77 2.09308 0.00000 -0.00000 0.00000 0.00000 2.09308 A78 2.08984 0.00000 0.00000 -0.00000 -0.00000 2.08984 A79 2.10072 -0.00000 0.00000 -0.00000 -0.00000 2.10072 A80 2.09262 0.00000 -0.00000 0.00000 0.00000 2.09262 A81 2.09381 0.00000 -0.00000 0.00000 0.00000 2.09381 A82 2.09419 0.00000 0.00000 -0.00000 -0.00000 2.09419 A83 2.09518 -0.00000 -0.00000 -0.00000 -0.00000 2.09518 A84 3.14188 0.00000 -0.00000 0.00000 -0.00000 3.14188 A85 3.14202 -0.00000 0.00000 -0.00000 -0.00000 3.14202 D1 0.00568 -0.00000 -0.00000 0.00000 -0.00000 0.00568 D2 -3.13061 -0.00000 -0.00000 0.00000 -0.00000 -3.13061 D3 -0.00497 0.00000 0.00000 -0.00000 -0.00000 -0.00497 D4 3.13808 0.00000 -0.00000 -0.00000 -0.00000 3.13808 D5 -2.89022 -0.00000 0.00000 -0.00000 -0.00000 -2.89022 D6 -0.81325 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.217104D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563773 2.599347 2 9 0 -3.557639 -0.956624 1.729430 3 9 0 -6.923133 -0.957274 -1.513398 4 8 0 -0.782905 0.324091 -1.209763 5 7 0 -2.191445 1.985873 0.816346 6 7 0 1.565467 -1.040962 0.233165 7 7 0 -1.983730 2.729472 -0.291358 8 7 0 -3.807502 3.454271 0.812070 9 7 0 8.668237 0.759154 -1.745503 10 6 0 -1.504158 -0.181153 -0.113051 11 6 0 -0.862871 -1.542496 0.272652 12 6 0 -1.381599 0.814053 1.060323 13 6 0 -2.968663 -0.393863 -0.487144 14 6 0 -0.774669 -2.470209 -0.935773 15 6 0 0.493708 -1.360425 0.886706 16 6 0 -3.929640 -0.773783 0.442631 17 6 0 -3.407238 -0.212305 -1.795935 18 6 0 2.658687 -0.932242 1.061395 19 6 0 -5.260512 -0.969855 0.133252 20 6 0 -4.733915 -0.398498 -2.159669 21 6 0 -3.287264 2.421189 1.450471 22 6 0 2.399401 -1.179313 2.382287 23 6 0 -5.637027 -0.774494 -1.183371 24 6 0 3.956221 -0.572928 0.480102 25 6 0 -2.977921 3.597058 -0.246071 26 6 0 5.120886 -0.526488 1.254036 27 6 0 4.038283 -0.268080 -0.882548 28 6 0 6.333159 -0.183561 0.688091 29 6 0 5.245839 0.075460 -1.460243 30 6 0 6.401979 0.119877 -0.675900 31 6 0 7.652166 0.472717 -1.265719 32 1 0 -1.515927 -1.984389 1.025791 33 1 0 -0.339406 1.116155 1.146257 34 1 0 -1.705982 0.376726 1.999347 35 1 0 -0.102077 -2.047183 -1.677551 36 1 0 -1.756506 -2.606811 -1.385844 37 1 0 -0.393718 -3.443802 -0.632936 38 1 0 -1.027711 1.260003 -1.300212 39 1 0 -2.679613 0.076303 -2.539471 40 1 0 -5.971671 -1.260272 0.890820 41 1 0 -5.066804 -0.256781 -3.176833 42 1 0 -3.654538 1.967359 2.355633 43 1 0 3.074138 -1.158216 3.220543 44 1 0 -3.100056 4.356496 -1.000002 45 1 0 5.085377 -0.764316 2.307555 46 1 0 3.139045 -0.304001 -1.478845 47 1 0 7.227470 -0.151335 1.293098 48 1 0 5.300246 0.309991 -2.513430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433554 0.000000 3 F 8.724414 4.673594 0.000000 4 O 4.518224 4.240075 6.279848 0.000000 5 N 4.941082 3.370237 6.039759 2.975000 0.000000 6 N 2.557699 5.337803 8.666822 3.075754 4.859652 7 N 5.851983 4.488661 6.283564 2.841004 1.350219 8 N 7.008551 4.512203 5.880194 4.799377 2.183541 9 N 9.328327 12.825408 15.687282 9.476306 11.224999 10 C 3.786427 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118850 6.345016 2.384973 3.809213 12 C 3.543181 2.884121 6.361622 2.398289 1.445177 13 C 4.970132 2.361524 4.124132 2.411467 2.822463 14 C 3.954056 4.139948 6.358163 2.807713 4.993380 15 C 1.743189 4.157722 7.805931 2.976999 4.291004 16 C 5.210342 1.351913 3.580603 3.719902 3.282786 17 C 6.197074 3.606222 3.605042 2.741977 3.624107 18 C 2.533414 6.252166 9.921767 4.310579 5.665618 19 C 6.521204 2.334039 2.340068 4.850459 4.315336 20 C 7.351729 4.101246 2.350015 4.127340 4.583235 21 C 5.785859 3.400080 5.780837 4.212657 1.338818 22 C 1.710243 5.996844 10.106201 5.028929 5.791929 23 C 7.462530 3.583495 1.340296 4.976956 4.846704 24 C 3.971303 7.626673 11.067164 5.110735 6.667408 25 C 6.971842 4.997470 6.157334 4.056983 2.084033 26 C 4.692076 8.702173 12.365381 6.453568 7.744270 27 C 4.963276 8.061920 11.001163 4.868428 6.839302 28 C 6.063137 9.975465 13.460106 7.382271 8.797259 29 C 6.277400 9.420214 12.212830 6.039065 8.009102 30 C 6.748278 10.302352 13.394785 7.207584 8.919398 31 C 8.171020 11.690751 14.647373 8.436566 10.174542 32 H 2.788263 2.391652 6.061380 3.296074 4.032763 33 H 3.236363 3.872148 7.397184 2.524854 2.072510 34 H 3.184853 2.297675 6.429431 3.339645 2.055364 35 H 4.387105 4.973706 6.909533 2.511035 5.181750 36 H 4.820566 3.958804 5.425060 3.093394 5.111904 37 H 3.909435 4.666607 7.042108 3.831607 5.900306 38 H 5.131308 4.526887 6.302203 0.971618 2.522098 39 H 6.390607 4.478994 4.486488 2.329597 3.891822 40 H 6.939268 2.573523 2.603335 5.817727 4.983284 41 H 8.299053 5.180616 2.589144 4.749586 5.407649 42 H 5.648270 2.991855 5.848640 4.864017 2.123768 43 H 2.442404 6.800332 11.063272 6.058187 6.587247 44 H 7.925006 5.990695 6.566250 4.655478 3.121625 45 H 4.420937 8.664464 12.603223 6.927691 7.920820 46 H 4.892846 7.454162 10.083421 3.981030 6.239034 47 H 6.759889 10.823930 14.448720 8.405739 9.670104 48 H 7.098054 9.902945 12.329518 6.221292 8.367881 6 7 8 9 10 6 N 0.000000 7 N 5.204622 0.000000 8 N 7.029299 2.251451 0.000000 9 N 7.589788 10.929825 13.017254 0.000000 10 C 3.206515 2.955253 4.401994 10.345371 0.000000 11 C 2.479903 4.452430 5.824904 10.010622 1.553470 12 C 3.579171 2.420420 3.594076 10.434313 1.543458 13 C 4.636368 3.280799 4.147257 11.761392 1.526422 14 C 2.980839 5.377154 6.881315 10.012638 2.539450 15 C 1.295314 4.924712 6.456569 8.845567 2.526196 16 C 5.505584 4.074076 4.245921 12.878056 2.557919 17 C 5.434309 3.597801 4.517265 12.114593 2.540626 18 C 1.375832 6.065486 7.817625 6.845012 4.390073 19 C 6.827081 4.960103 4.705840 14.160835 3.846155 20 C 6.769093 4.564898 4.953110 13.458431 3.829779 21 C 6.084186 2.197318 1.321159 12.486417 3.520831 22 C 2.309396 6.452814 7.903248 7.752071 4.739284 23 C 7.345305 5.140044 5.021096 14.398217 4.310249 24 C 2.448620 6.839884 8.752367 5.378741 5.506457 25 C 6.510244 1.320293 1.352130 12.080356 4.057654 26 C 3.734684 7.966497 9.785596 4.820146 6.773433 27 C 2.820812 6.752737 8.847823 4.820413 5.596279 28 C 4.865489 8.866550 10.774145 3.501954 7.878158 29 C 4.202281 7.789527 9.926870 3.501660 6.887905 30 C 5.056263 8.790788 10.842773 2.586243 7.931861 31 C 6.448704 9.944486 12.022099 1.159586 9.251728 32 H 3.318629 4.916727 5.905592 10.905242 2.132782 33 H 3.019177 2.715387 4.195969 9.467173 2.150700 34 H 3.978896 3.295434 3.911176 11.036058 2.194125 35 H 2.728373 5.317761 7.084800 9.208613 2.809904 36 H 4.013549 5.452104 6.765657 10.960581 2.750908 37 H 3.219034 6.383895 7.831052 10.050954 3.485432 38 H 3.790813 2.022645 4.123564 9.719082 1.926988 39 H 5.191965 3.546487 4.890361 11.396068 2.708411 40 H 7.568953 5.763616 5.188135 15.011835 4.704352 41 H 7.498669 5.171945 5.591877 13.846739 4.699460 42 H 6.387748 3.221642 2.148695 13.043384 3.915947 43 H 3.348770 7.282141 8.627441 7.722167 5.747025 44 H 7.240190 2.096561 2.144317 12.328397 4.891199 45 H 4.095045 8.302601 9.955715 5.620064 7.044245 46 H 2.439311 6.070824 8.223589 5.636787 4.841469 47 H 5.828651 9.780375 11.619053 3.483948 8.844178 48 H 4.828813 7.990482 10.192965 3.483507 7.232079 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053865 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166209 3.065172 1.390071 3.838190 4.484123 17 C 3.538681 3.648950 1.392209 3.573294 4.871563 18 C 3.660040 4.401529 5.861304 4.259338 2.213818 19 C 4.436958 4.368954 2.443201 4.849398 5.816467 20 C 4.712738 4.803816 2.431764 4.633092 6.126479 21 C 4.793301 2.523224 3.432255 5.994420 5.377191 22 C 3.901907 4.474043 6.137318 4.769765 2.429245 23 C 5.049990 5.066193 2.783843 5.155510 6.497265 24 C 4.920035 5.545512 6.994401 5.290151 3.574140 25 C 5.581893 3.464106 3.998206 6.491667 6.157275 26 C 6.148230 6.642054 8.275874 6.582620 4.716053 27 C 5.194221 5.858402 7.019220 5.293081 4.109439 28 C 7.334994 7.787893 9.378128 7.641133 5.960171 29 C 6.552636 7.128934 8.285241 6.557592 5.491146 30 C 7.512741 8.005026 9.386612 7.634157 6.288139 31 C 8.884454 9.334661 10.684528 8.932034 7.696549 32 H 1.090399 2.801877 2.632335 2.152491 2.108864 33 H 2.847038 1.088493 3.444001 4.169689 2.625813 34 H 2.715828 1.085470 2.893234 4.193722 3.015676 35 H 2.153325 4.161707 3.516796 1.086999 2.720664 36 H 2.163783 4.222155 2.678455 1.088682 3.432408 37 H 2.157582 4.687469 3.994211 1.088447 2.727141 38 H 3.217930 2.428216 2.676498 3.756505 3.736840 39 H 3.718750 3.897132 2.125242 3.561655 4.885985 40 H 5.153797 5.039873 3.415774 5.639966 6.466156 41 H 5.587939 5.716722 3.414003 5.323912 6.974932 42 H 4.944825 2.859055 3.758613 6.230491 5.517232 43 H 4.933332 5.330102 7.130681 5.814602 3.485154 44 H 6.436051 4.443752 4.779769 7.212174 7.011276 45 H 6.334671 6.772638 8.533178 6.911540 4.843303 46 H 4.540588 5.304116 6.188347 4.506056 3.702657 47 H 8.272258 8.666154 10.353222 8.624342 6.853510 48 H 7.012701 7.594264 8.542605 6.864628 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619216 6.743744 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081504 2.420999 0.000000 21 C 3.411193 4.181966 6.837486 4.138594 4.803805 22 C 6.632004 7.218705 1.368586 7.986007 8.492540 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888507 7.715629 1.466494 9.231795 9.083903 25 C 4.525962 4.134929 7.348155 5.119649 4.765484 26 C 9.090189 9.062556 2.502832 10.451132 10.430094 27 C 8.093184 7.501544 2.474532 9.380401 8.865636 28 C 10.282687 10.052190 3.768504 11.633543 11.429613 29 C 9.409120 8.664365 3.750664 10.677796 10.015454 30 C 10.430344 9.878540 4.258801 11.741207 11.246262 31 C 11.773294 11.093277 5.685438 13.068106 12.448822 32 H 2.762545 3.831381 4.305309 3.980933 4.797672 33 H 4.117855 4.453413 3.632037 5.440120 5.703948 34 H 2.948166 4.200642 4.652256 4.234416 5.202572 35 H 4.557078 3.782180 4.045583 5.572172 4.940094 36 H 3.380210 2.937133 5.318561 4.155158 3.786874 37 H 4.559450 4.569074 4.300682 5.512997 5.517436 38 H 3.949047 2.841756 4.896188 4.994366 4.150330 39 H 3.343374 1.079620 6.517733 3.859914 2.142392 40 H 2.146494 3.859172 8.638274 1.078888 3.402966 41 H 3.828962 2.159402 8.837536 3.391557 1.079593 42 H 3.353970 4.695488 7.066792 4.018129 5.210593 43 H 7.544367 8.250335 2.210335 8.890064 9.512599 44 H 5.393437 4.647775 8.085990 5.858485 5.159873 45 H 9.205898 9.448167 2.733119 10.573896 10.793906 46 H 7.340236 6.554599 2.660498 8.578740 7.902907 47 H 11.206776 11.074423 4.640827 12.568410 12.452205 48 H 9.752110 8.752592 4.615231 10.962324 10.065361 21 22 23 24 25 21 C 0.000000 22 C 6.794855 0.000000 23 C 4.761397 8.801249 0.000000 24 C 7.897748 2.531738 9.738490 0.000000 25 C 2.087250 7.657518 5.201908 8.123943 0.000000 26 C 8.912035 3.017551 11.033366 1.399133 9.211114 27 C 8.144862 3.765027 9.693223 1.398743 8.035640 28 C 9.995923 4.397303 12.130001 2.417581 10.092668 29 C 9.316036 4.943855 10.919517 2.418359 9.028072 30 C 10.183266 5.202022 12.082843 2.792499 10.012895 31 C 11.438765 6.605202 13.347845 4.219155 11.126542 32 H 4.767296 4.221140 4.829877 5.677535 5.908267 33 H 3.238136 3.781271 6.088227 4.663602 3.880105 34 H 2.642262 4.407048 5.187303 5.938897 4.126775 35 H 6.316351 4.846945 5.700845 4.826871 6.494388 36 H 5.972326 5.788620 4.296141 6.344579 6.424868 37 H 6.863768 4.692653 5.909355 5.329423 7.510092 38 H 3.744354 5.590721 5.039705 5.600780 3.221235 39 H 4.667694 7.183082 3.362910 7.319400 4.212409 40 H 4.590470 8.503286 2.156440 9.960130 5.817965 41 H 5.634734 9.354095 2.137071 9.741053 5.273033 42 H 1.077113 6.822935 4.896179 8.239802 3.143660 43 H 7.510841 1.076284 9.768628 2.937797 8.441413 44 H 3.128142 8.504651 5.726858 8.733898 1.077067 45 H 8.999064 2.718874 11.276375 2.156665 9.516269 46 H 7.570006 4.027603 8.793640 2.139527 7.359026 47 H 10.826000 5.055029 13.115507 3.397024 10.980414 48 H 9.690975 5.882260 11.071094 3.398115 9.190962 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446643 1.426657 32 H 6.798886 6.118555 8.060097 7.492985 8.367611 33 H 5.703041 5.019593 6.813391 6.250748 7.054013 34 H 6.926573 6.458922 8.164625 7.770929 8.541777 35 H 6.179487 4.576004 7.105041 5.757867 6.928362 36 H 7.654752 6.269174 8.695747 7.498863 8.631322 37 H 6.517840 5.458035 7.591124 6.698824 7.673536 38 H 6.893546 5.307898 7.760131 6.386406 7.542542 39 H 8.694931 6.927778 9.576781 7.998594 9.270928 40 H 11.122733 10.214130 12.353511 11.538813 12.548571 41 H 11.112802 9.389700 12.037531 10.459811 11.744339 42 H 9.189171 8.640746 10.351872 9.866960 10.664751 43 H 2.907819 4.307815 4.240812 5.305469 5.281128 44 H 9.823854 8.506255 10.604118 9.391115 10.408777 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141610 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372387 3.318446 0.000000 34 H 9.911852 2.561014 1.772582 0.000000 35 H 8.163809 3.051389 4.246990 4.686942 0.000000 36 H 9.900557 2.502253 4.720188 4.512600 1.770709 37 H 8.970830 2.478026 4.895067 4.821553 1.768282 38 H 8.715577 4.021781 2.545519 3.482430 3.454948 39 H 10.417545 4.279219 4.488034 4.651782 3.449028 40 H 13.901901 4.516217 6.118420 4.701563 6.455068 41 H 12.882419 5.766750 6.551515 6.203974 5.486520 42 H 11.966190 4.685985 3.630047 2.540458 6.708436 43 H 6.613988 5.154434 4.596489 5.166905 5.905076 44 H 11.435236 6.842523 4.767329 5.174756 7.103102 45 H 4.570224 6.834377 5.857735 6.893441 6.666071 46 H 4.584427 5.546681 4.583408 6.002957 3.685517 47 H 2.667837 8.937479 7.673702 8.976870 8.132727 48 H 2.667356 8.015640 6.771181 8.334077 5.953156 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935825 4.793014 0.000000 39 H 3.063018 4.609917 2.380271 0.000000 40 H 4.976342 6.180873 5.966167 4.938723 0.000000 41 H 4.437156 6.202116 4.704956 2.493162 4.286208 42 H 6.206787 6.988931 4.556948 5.337473 4.234664 43 H 6.830252 5.665618 6.565834 8.234528 9.341557 44 H 7.102228 8.264602 3.738048 4.568018 6.585549 45 H 7.990453 6.771013 7.381308 9.192137 11.158469 46 H 5.410915 4.801492 4.454198 5.926747 9.462289 47 H 9.691125 8.522468 8.767277 10.625003 13.251751 48 H 7.718610 7.074493 6.512870 7.983323 11.879005 41 42 43 44 45 41 H 0.000000 42 H 6.127762 0.000000 43 H 10.392975 7.469429 0.000000 44 H 5.467084 4.156406 9.292239 0.000000 45 H 11.550017 9.156991 2.243611 10.206075 0.000000 46 H 8.379818 8.124966 4.776834 7.802301 4.282164 47 H 13.082071 11.137143 4.688179 11.499419 2.448148 48 H 10.403704 10.326801 6.323736 9.446150 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901102 0.0620182 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3310119439 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2911964686 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2976. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3633 238. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2976. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3316 2913. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000636 -0.000003255 -0.000002006 2 9 0.000000400 -0.000003324 -0.000000817 3 9 0.000000113 0.000000046 -0.000000530 4 8 -0.000000230 0.000001389 0.000000630 5 7 -0.000000496 -0.000001736 0.000002952 6 7 0.000000319 0.000000112 -0.000001382 7 7 -0.000000829 -0.000000174 0.000003960 8 7 -0.000000923 -0.000002150 0.000005040 9 7 -0.000000443 0.000004758 0.000000397 10 6 0.000000012 -0.000000282 0.000000025 11 6 0.000000429 -0.000000610 -0.000001845 12 6 -0.000000168 -0.000001801 0.000001334 13 6 0.000000051 -0.000000194 -0.000000130 14 6 0.000000590 0.000001014 -0.000003087 15 6 0.000000441 -0.000001041 -0.000001725 16 6 0.000000219 -0.000001703 -0.000000559 17 6 -0.000000127 0.000001420 0.000000146 18 6 0.000000335 -0.000000638 -0.000001349 19 6 0.000000255 -0.000001677 -0.000000701 20 6 -0.000000112 0.000001526 0.000000023 21 6 -0.000000588 -0.000002878 0.000003649 22 6 0.000000528 -0.000002508 -0.000001676 23 6 0.000000091 -0.000000030 -0.000000397 24 6 0.000000159 0.000000471 -0.000000982 25 6 -0.000001091 -0.000000522 0.000005188 26 6 0.000000197 -0.000000223 -0.000001032 27 6 -0.000000053 0.000002298 -0.000000553 28 6 0.000000071 0.000000855 -0.000000576 29 6 -0.000000272 0.000003410 -0.000000274 30 6 -0.000000176 0.000002688 -0.000000243 31 6 -0.000000064 0.000003912 -0.000000015 32 1 0.000000625 -0.000001804 -0.000002375 33 1 -0.000000239 -0.000001632 0.000001648 34 1 0.000000041 -0.000003156 0.000000782 35 1 0.000000406 0.000002201 -0.000002586 36 1 0.000000588 0.000001340 -0.000003184 37 1 0.000000893 0.000000724 -0.000004419 38 1 -0.000000502 0.000001430 0.000001907 39 1 -0.000000272 0.000002617 0.000000470 40 1 0.000000412 -0.000002886 -0.000001019 41 1 -0.000000236 0.000002788 0.000000238 42 1 -0.000000383 -0.000004183 0.000003082 43 1 0.000000584 -0.000003424 -0.000001684 44 1 -0.000001349 0.000000441 0.000006212 45 1 0.000000396 -0.000001629 -0.000001336 46 1 -0.000000058 0.000002846 -0.000000550 47 1 0.000000146 0.000000332 -0.000000707 48 1 -0.000000325 0.000004840 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006212 RMS 0.000001817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000019 Search for a local minimum. Step number 138 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 DE= 2.36D-11 DEPred=-4.22D-12 R=-5.61D+00 Trust test=-5.61D+00 RLast= 2.41D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-4.44987294D-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= 1.41320465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001694 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 -0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 -0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 -0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 -0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 -0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 -0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 -0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 -0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 -0.00000 0.00000 0.00000 0.00000 2.64324 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 0.00000 0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 0.00000 0.00000 0.00000 0.00000 2.64378 R48 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 -0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.759575D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563772 2.599343 2 9 0 -3.557639 -0.956633 1.729428 3 9 0 -6.923133 -0.957272 -1.513399 4 8 0 -0.782906 0.324098 -1.209761 5 7 0 -2.191448 1.985872 0.816354 6 7 0 1.565468 -1.040962 0.233162 7 7 0 -1.983733 2.729474 -0.291348 8 7 0 -3.807508 3.454266 0.812081 9 7 0 8.668244 0.759142 -1.745502 10 6 0 -1.504159 -0.181151 -0.113051 11 6 0 -0.862870 -1.542494 0.272648 12 6 0 -1.381601 0.814052 1.060327 13 6 0 -2.968663 -0.393861 -0.487144 14 6 0 -0.774668 -2.470203 -0.935781 15 6 0 0.493709 -1.360424 0.886702 16 6 0 -3.929640 -0.773786 0.442629 17 6 0 -3.407239 -0.212297 -1.795935 18 6 0 2.658688 -0.932241 1.061392 19 6 0 -5.260512 -0.969859 0.133249 20 6 0 -4.733916 -0.398490 -2.159668 21 6 0 -3.287269 2.421183 1.450478 22 6 0 2.399401 -1.179311 2.382284 23 6 0 -5.637028 -0.774492 -1.183372 24 6 0 3.956223 -0.572928 0.480100 25 6 0 -2.977925 3.597059 -0.246059 26 6 0 5.120881 -0.526458 1.254041 27 6 0 4.038292 -0.268112 -0.882557 28 6 0 6.333155 -0.183535 0.688097 29 6 0 5.245849 0.075425 -1.460251 30 6 0 6.401983 0.119871 -0.675901 31 6 0 7.652172 0.472707 -1.265719 32 1 0 -1.515926 -1.984391 1.025785 33 1 0 -0.339408 1.116154 1.146262 34 1 0 -1.705984 0.376720 1.999349 35 1 0 -0.102075 -2.047175 -1.677557 36 1 0 -1.756504 -2.606803 -1.385853 37 1 0 -0.393717 -3.443797 -0.632947 38 1 0 -1.027713 1.260010 -1.300206 39 1 0 -2.679615 0.076315 -2.539470 40 1 0 -5.971671 -1.260280 0.890817 41 1 0 -5.066806 -0.256768 -3.176832 42 1 0 -3.654543 1.967349 2.355639 43 1 0 3.074137 -1.158216 3.220540 44 1 0 -3.100061 4.356499 -0.999987 45 1 0 5.085367 -0.764259 2.307567 46 1 0 3.139059 -0.304055 -1.478860 47 1 0 7.227461 -0.151285 1.293111 48 1 0 5.300263 0.309931 -2.513443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433552 0.000000 3 F 8.724414 4.673594 0.000000 4 O 4.518222 4.240076 6.279848 0.000000 5 N 4.941078 3.370240 6.039759 2.975000 0.000000 6 N 2.557699 5.337804 8.666824 3.075756 4.859656 7 N 5.851979 4.488663 6.283565 2.841004 1.350219 8 N 7.008546 4.512204 5.880191 4.799377 2.183541 9 N 9.328327 12.825413 15.687287 9.476314 11.225011 10 C 3.786425 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118849 6.345017 2.384973 3.809213 12 C 3.543177 2.884122 6.361622 2.398289 1.445177 13 C 4.970130 2.361524 4.124132 2.411467 2.822463 14 C 3.954058 4.139947 6.358163 2.807713 4.993380 15 C 1.743189 4.157722 7.805931 2.976998 4.291004 16 C 5.210340 1.351913 3.580603 3.719902 3.282788 17 C 6.197073 3.606222 3.605042 2.741978 3.624106 18 C 2.533414 6.252166 9.921767 4.310579 5.665619 19 C 6.521203 2.334039 2.340068 4.850459 4.315337 20 C 7.351729 4.101246 2.350015 4.127340 4.583234 21 C 5.785855 3.400081 5.780834 4.212656 1.338818 22 C 1.710243 5.996843 10.106201 5.028927 5.791926 23 C 7.462529 3.583495 1.340296 4.976956 4.846704 24 C 3.971303 7.626675 11.067165 5.110737 6.667412 25 C 6.971837 4.997472 6.157333 4.056983 2.084033 26 C 4.692076 8.702169 12.365379 6.453563 7.744258 27 C 4.963277 8.061928 11.001170 4.868442 6.839327 28 C 6.063136 9.975463 13.460106 7.382269 8.797252 29 C 6.277401 9.420222 12.212838 6.039079 8.009127 30 C 6.748278 10.302356 13.394789 7.207590 8.919408 31 C 8.171021 11.690756 14.647379 8.436573 10.174554 32 H 2.788264 2.391651 6.061380 3.296074 4.032763 33 H 3.236358 3.872148 7.397184 2.524854 2.072510 34 H 3.184849 2.297675 6.429431 3.339645 2.055364 35 H 4.387106 4.973706 6.909535 2.511035 5.181750 36 H 4.820567 3.958803 5.425060 3.093393 5.111903 37 H 3.909439 4.666605 7.042108 3.831607 5.900306 38 H 5.131305 4.526887 6.302203 0.971618 2.522098 39 H 6.390606 4.478995 4.486488 2.329597 3.891820 40 H 6.939267 2.573523 2.603334 5.817728 4.983285 41 H 8.299053 5.180616 2.589144 4.749586 5.407647 42 H 5.648267 2.991856 5.848636 4.864016 2.123768 43 H 2.442403 6.800331 11.063271 6.058185 6.587244 44 H 7.925002 5.990697 6.566250 4.655478 3.121625 45 H 4.420936 8.664456 12.603218 6.927680 7.920793 46 H 4.892848 7.454175 10.083432 3.981055 6.239076 47 H 6.759888 10.823925 14.448718 8.405733 9.670087 48 H 7.098055 9.902957 12.329529 6.221313 8.367918 6 7 8 9 10 6 N 0.000000 7 N 5.204625 0.000000 8 N 7.029303 2.251452 0.000000 9 N 7.589790 10.929839 13.017270 0.000000 10 C 3.206517 2.955253 4.401993 10.345377 0.000000 11 C 2.479903 4.452431 5.824903 10.010624 1.553471 12 C 3.579175 2.420419 3.594076 10.434322 1.543458 13 C 4.636370 3.280800 4.147255 11.761398 1.526422 14 C 2.980837 5.377154 6.881314 10.012637 2.539450 15 C 1.295314 4.924712 6.456569 8.845568 2.526196 16 C 5.505585 4.074078 4.245920 12.878061 2.557920 17 C 5.434311 3.597801 4.517261 12.114600 2.540626 18 C 1.375833 6.065487 7.817627 6.845012 4.390074 19 C 6.827082 4.960104 4.705839 14.160840 3.846156 20 C 6.769095 4.564898 4.953106 13.458438 3.829779 21 C 6.084189 2.197318 1.321159 12.486431 3.520830 22 C 2.309396 6.452811 7.903246 7.752071 4.739283 23 C 7.345306 5.140044 5.021093 14.398223 4.310249 24 C 2.448621 6.839888 8.752373 5.378741 5.506459 25 C 6.510247 1.320293 1.352130 12.080371 4.057653 26 C 3.734685 7.966484 9.785583 4.820146 6.773429 27 C 2.820812 6.752765 8.847851 4.820413 5.596290 28 C 4.865490 8.866542 10.774137 3.501954 7.878156 29 C 4.202282 7.789555 9.926900 3.501660 6.887916 30 C 5.056264 8.790799 10.842785 2.586243 7.931866 31 C 6.448705 9.944499 12.022113 1.159586 9.251733 32 H 3.318629 4.916727 5.905592 10.905242 2.132783 33 H 3.019181 2.715387 4.195969 9.467183 2.150701 34 H 3.978899 3.295434 3.911176 11.036066 2.194125 35 H 2.728372 5.317762 7.084800 9.208611 2.809905 36 H 4.013548 5.452103 6.765655 10.960579 2.750907 37 H 3.219032 6.383895 7.831051 10.050950 3.485432 38 H 3.790815 2.022646 4.123564 9.719092 1.926988 39 H 5.191967 3.546485 4.890357 11.396075 2.708411 40 H 7.568954 5.763618 5.188135 15.011840 4.704352 41 H 7.498671 5.171944 5.591872 13.846746 4.699460 42 H 6.387751 3.221642 2.148695 13.043397 3.915946 43 H 3.348770 7.282138 8.627439 7.722167 5.747024 44 H 7.240193 2.096561 2.144317 12.328413 4.891199 45 H 4.095047 8.302572 9.955685 5.620064 7.044236 46 H 2.439311 6.070872 8.223636 5.636787 4.841489 47 H 5.828652 9.780357 11.619034 3.483949 8.844172 48 H 4.828814 7.990525 10.193010 3.483507 7.232095 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053865 0.000000 15 C 1.500173 2.876678 3.848340 2.482304 0.000000 16 C 3.166209 3.065172 1.390071 3.838189 4.484123 17 C 3.538682 3.648949 1.392209 3.573295 4.871563 18 C 3.660041 4.401530 5.861305 4.259337 2.213818 19 C 4.436958 4.368954 2.443201 4.849398 5.816467 20 C 4.712738 4.803816 2.431764 4.633093 6.126480 21 C 4.793301 2.523224 3.432253 5.994419 5.377192 22 C 3.901907 4.474041 6.137317 4.769766 2.429245 23 C 5.049990 5.066193 2.783843 5.155510 6.497265 24 C 4.920036 5.545515 6.994403 5.290151 3.574140 25 C 5.581893 3.464105 3.998206 6.491667 6.157275 26 C 6.148231 6.642045 8.275871 6.582626 4.716053 27 C 5.194222 5.858422 7.019230 5.293073 4.109439 28 C 7.334995 7.787888 9.378127 7.641137 5.960172 29 C 6.552637 7.128953 8.285251 6.557584 5.491146 30 C 7.512742 8.005033 9.386616 7.634156 6.288140 31 C 8.884456 9.334670 10.684534 8.932032 7.696550 32 H 1.090399 2.801877 2.632335 2.152491 2.108864 33 H 2.847038 1.088493 3.444001 4.169690 2.625814 34 H 2.715828 1.085470 2.893233 4.193723 3.015676 35 H 2.153325 4.161708 3.516797 1.086999 2.720663 36 H 2.163783 4.222155 2.678455 1.088682 3.432408 37 H 2.157582 4.687469 3.994211 1.088447 2.727141 38 H 3.217930 2.428216 2.676499 3.756505 3.736839 39 H 3.718751 3.897131 2.125242 3.561657 4.885986 40 H 5.153796 5.039873 3.415774 5.639966 6.466156 41 H 5.587940 5.716721 3.414003 5.323914 6.974933 42 H 4.944825 2.859055 3.758611 6.230489 5.517232 43 H 4.933332 5.330100 7.130680 5.814603 3.485154 44 H 6.436050 4.443752 4.779769 7.212174 7.011276 45 H 6.334672 6.772617 8.533171 6.911552 4.843304 46 H 4.540589 5.304149 6.188363 4.506039 3.702658 47 H 8.272259 8.666142 10.353217 8.624350 6.853511 48 H 7.012702 7.594292 8.542620 6.864615 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619217 6.743745 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081504 2.420999 0.000000 21 C 3.411192 4.181962 6.837488 4.138593 4.803801 22 C 6.632003 7.218704 1.368586 7.986006 8.492539 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888509 7.715631 1.466494 9.231796 9.083905 25 C 4.525963 4.134927 7.348156 5.119650 4.765482 26 C 9.090186 9.062554 2.502832 10.451129 10.430092 27 C 8.093192 7.501554 2.474533 9.380409 8.865644 28 C 10.282685 10.052190 3.768504 11.633542 11.429613 29 C 9.409129 8.664375 3.750664 10.677804 10.015463 30 C 10.430348 9.878545 4.258801 11.741211 11.246267 31 C 11.773298 11.093283 5.685438 13.068111 12.448828 32 H 2.762544 3.831382 4.305309 3.980933 4.797672 33 H 4.117855 4.453413 3.632039 5.440120 5.703948 34 H 2.948166 4.200641 4.652258 4.234415 5.202571 35 H 4.557078 3.782182 4.045582 5.572172 4.940096 36 H 3.380209 2.937133 5.318560 4.155157 3.786875 37 H 4.559449 4.569075 4.300683 5.512996 5.517436 38 H 3.949048 2.841756 4.896189 4.994366 4.150330 39 H 3.343374 1.079620 6.517735 3.859914 2.142392 40 H 2.146494 3.859172 8.638275 1.078888 3.402966 41 H 3.828962 2.159402 8.837537 3.391557 1.079594 42 H 3.353969 4.695485 7.066794 4.018126 5.210589 43 H 7.544366 8.250334 2.210335 8.890063 9.512598 44 H 5.393438 4.647773 8.085990 5.858487 5.159871 45 H 9.205891 9.448161 2.733119 10.573890 10.793901 46 H 7.340250 6.554615 2.660499 8.578752 7.902921 47 H 11.206772 11.074420 4.640827 12.568406 12.452203 48 H 9.752123 8.752607 4.615231 10.962336 10.065375 21 22 23 24 25 21 C 0.000000 22 C 6.794853 0.000000 23 C 4.761395 8.801248 0.000000 24 C 7.897753 2.531738 9.738492 0.000000 25 C 2.087250 7.657515 5.201908 8.123947 0.000000 26 C 8.912023 3.017549 11.033364 1.399133 9.211100 27 C 8.144888 3.765028 9.693231 1.398743 8.035669 28 C 9.995916 4.397302 12.130001 2.417581 10.092659 29 C 9.316063 4.943856 10.919525 2.418359 9.028103 30 C 10.183277 5.202022 12.082847 2.792499 10.012906 31 C 11.438778 6.605202 13.347851 4.219156 11.126556 32 H 4.767296 4.221140 4.829877 5.677535 5.908267 33 H 3.238137 3.781268 6.088227 4.663606 3.880106 34 H 2.642262 4.407046 5.187303 5.938900 4.126775 35 H 6.316351 4.846946 5.700846 4.826870 6.494388 36 H 5.972324 5.788621 4.296141 6.344579 6.424867 37 H 6.863767 4.692656 5.909354 5.329422 7.510092 38 H 3.744353 5.590719 5.039705 5.600783 3.221235 39 H 4.667690 7.183081 3.362910 7.319403 4.212406 40 H 4.590469 8.503286 2.156440 9.960131 5.817967 41 H 5.634729 9.354095 2.137071 9.741055 5.273030 42 H 1.077113 6.822934 4.896176 8.239807 3.143660 43 H 7.510839 1.076284 9.768627 2.937796 8.441410 44 H 3.128142 8.504648 5.726858 8.733903 1.077067 45 H 8.999037 2.718872 11.276370 2.156666 9.516238 46 H 7.570048 4.027605 8.793653 2.139527 7.359075 47 H 10.825983 5.055028 13.115504 3.397024 10.980394 48 H 9.691014 5.882260 11.071106 3.398115 9.191009 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798888 6.118555 8.060098 7.492984 8.367612 33 H 5.703030 5.019617 6.813385 6.250770 7.054021 34 H 6.926565 6.458939 8.164621 7.770946 8.541783 35 H 6.179492 4.575995 7.105045 5.757859 6.928360 36 H 7.654757 6.269166 8.695751 7.498855 8.631321 37 H 6.517851 5.458020 7.591131 6.698810 7.673533 38 H 6.893538 5.307918 7.760126 6.386426 7.542550 39 H 8.694929 6.927789 9.576781 7.998605 9.270933 40 H 11.122730 10.214137 12.353510 11.538820 12.548575 41 H 11.112800 9.389709 12.037531 10.459821 11.744345 42 H 9.189160 8.640770 10.351866 9.866984 10.664761 43 H 2.907817 4.307816 4.240810 5.305470 5.281128 44 H 9.823839 8.506286 10.604108 9.391148 10.408789 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141610 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372397 3.318446 0.000000 34 H 9.911860 2.561015 1.772582 0.000000 35 H 8.163808 3.051389 4.246991 4.686942 0.000000 36 H 9.900556 2.502253 4.720188 4.512599 1.770709 37 H 8.970827 2.478025 4.895068 4.821554 1.768282 38 H 8.715586 4.021781 2.545519 3.482429 3.454949 39 H 10.417552 4.279220 4.488034 4.651782 3.449031 40 H 13.901905 4.516217 6.118420 4.701563 6.455068 41 H 12.882425 5.766751 6.551514 6.203973 5.486522 42 H 11.966202 4.685984 3.630048 2.540458 6.708435 43 H 6.613988 5.154434 4.596486 5.166904 5.905077 44 H 11.435251 6.842523 4.767329 5.174756 7.103102 45 H 4.570224 6.834380 5.857710 6.893423 6.666081 46 H 4.584428 5.546680 4.583448 6.002985 3.685498 47 H 2.667837 8.937480 7.673688 8.976860 8.132735 48 H 2.667356 8.015639 6.771213 8.334101 5.953142 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935824 4.793014 0.000000 39 H 3.063019 4.609918 2.380270 0.000000 40 H 4.976342 6.180871 5.966167 4.938723 0.000000 41 H 4.437157 6.202118 4.704955 2.493162 4.286208 42 H 6.206785 6.988930 4.556947 5.337469 4.234663 43 H 6.830253 5.665620 6.565831 8.234527 9.341556 44 H 7.102226 8.264602 3.738048 4.568015 6.585552 45 H 7.990464 6.771034 7.381290 9.192131 11.158463 46 H 5.410900 4.801464 4.454235 5.926765 9.462300 47 H 9.691133 8.522481 8.767267 10.625001 13.251747 48 H 7.718598 7.074471 6.512901 7.983339 11.879016 41 42 43 44 45 41 H 0.000000 42 H 6.127758 0.000000 43 H 10.392975 7.469428 0.000000 44 H 5.467082 4.156406 9.292236 0.000000 45 H 11.550012 9.156966 2.243606 10.206043 0.000000 46 H 8.379830 8.125004 4.776836 7.802352 4.282164 47 H 13.082069 11.137128 4.688176 11.499397 2.448148 48 H 10.403717 10.326836 6.323738 9.446200 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901105 0.0620181 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3307851305 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2909696557 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 4.85D-15 for 1329 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 1612 988. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000639 -0.000003203 -0.000002018 2 9 0.000000401 -0.000003320 -0.000000833 3 9 0.000000059 0.000000041 -0.000000559 4 8 -0.000000256 0.000001459 0.000000606 5 7 -0.000000698 -0.000001771 0.000002935 6 7 0.000000217 0.000000156 -0.000001406 7 7 -0.000000791 -0.000000104 0.000004008 8 7 -0.000000941 -0.000002184 0.000005109 9 7 -0.000000370 0.000004755 0.000000366 10 6 -0.000000004 -0.000000321 0.000000063 11 6 0.000000463 -0.000000630 -0.000001867 12 6 -0.000000151 -0.000001871 0.000001345 13 6 0.000000033 -0.000000197 -0.000000113 14 6 0.000000587 0.000001051 -0.000003063 15 6 0.000000484 -0.000001078 -0.000001740 16 6 0.000000321 -0.000001668 -0.000000569 17 6 -0.000000114 0.000001416 0.000000168 18 6 0.000000351 -0.000000668 -0.000001336 19 6 0.000000183 -0.000001683 -0.000000725 20 6 -0.000000073 0.000001533 -0.000000003 21 6 -0.000000450 -0.000002860 0.000003718 22 6 0.000000484 -0.000002550 -0.000001616 23 6 0.000000138 -0.000000032 -0.000000337 24 6 0.000000177 0.000000480 -0.000001015 25 6 -0.000001055 -0.000000552 0.000005047 26 6 0.000000274 -0.000000226 -0.000001032 27 6 -0.000000009 0.000002333 -0.000000563 28 6 0.000000079 0.000000880 -0.000000830 29 6 -0.000000038 0.000003454 -0.000000157 30 6 -0.000000065 0.000002705 -0.000000295 31 6 -0.000000477 0.000003846 0.000000174 32 1 0.000000617 -0.000001812 -0.000002352 33 1 -0.000000243 -0.000001626 0.000001632 34 1 0.000000042 -0.000003154 0.000000792 35 1 0.000000392 0.000002194 -0.000002579 36 1 0.000000583 0.000001333 -0.000003192 37 1 0.000000899 0.000000718 -0.000004423 38 1 -0.000000474 0.000001424 0.000001884 39 1 -0.000000275 0.000002606 0.000000464 40 1 0.000000422 -0.000002882 -0.000001010 41 1 -0.000000240 0.000002782 0.000000244 42 1 -0.000000384 -0.000004171 0.000003043 43 1 0.000000586 -0.000003424 -0.000001679 44 1 -0.000001370 0.000000466 0.000006200 45 1 0.000000389 -0.000001671 -0.000001331 46 1 -0.000000104 0.000002878 -0.000000554 47 1 0.000000119 0.000000287 -0.000000715 48 1 -0.000000355 0.000004863 0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006200 RMS 0.000001818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000044 Search for a local minimum. Step number 139 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= -4.14D-11 DEPred=-2.76D-12 R= 1.50D+01 Trust test= 1.50D+01 RLast= 5.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-4.64160758D-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= 1.41320465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006167 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 -0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 -0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 -0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 -0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 -0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 -0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 -0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60850 R30 2.62328 -0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 -0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 -0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 -0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 0.00000 0.00000 0.00000 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0.00001 0.00001 0.00714 D103 0.00222 -0.00000 0.00000 0.00000 0.00000 0.00222 D104 -3.13416 0.00000 0.00000 0.00001 0.00001 -3.13415 D105 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D106 0.00050 0.00000 0.00000 -0.00000 -0.00000 0.00050 D107 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D108 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D109 -0.00166 0.00000 0.00000 -0.00000 -0.00000 -0.00167 D110 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D111 3.13478 0.00000 0.00000 -0.00001 -0.00001 3.13478 D112 -0.00398 -0.00000 0.00000 -0.00001 -0.00001 -0.00398 D113 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D114 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D115 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D120 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000417 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-3.586452D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747129 -1.563773 2.599358 2 9 0 -3.557640 -0.956604 1.729437 3 9 0 -6.923130 -0.957281 -1.513396 4 8 0 -0.782902 0.324076 -1.209767 5 7 0 -2.191439 1.985877 0.816327 6 7 0 1.565464 -1.040962 0.233176 7 7 0 -1.983721 2.729466 -0.291383 8 7 0 -3.807490 3.454281 0.812040 9 7 0 8.668221 0.759182 -1.745506 10 6 0 -1.504156 -0.181158 -0.113051 11 6 0 -0.862872 -1.542499 0.272665 12 6 0 -1.381595 0.814057 1.060315 13 6 0 -2.968660 -0.393868 -0.487143 14 6 0 -0.774672 -2.470224 -0.935751 15 6 0 0.493707 -1.360426 0.886718 16 6 0 -3.929639 -0.773775 0.442635 17 6 0 -3.407233 -0.212324 -1.795937 18 6 0 2.658686 -0.932245 1.061404 19 6 0 -5.260512 -0.969848 0.133256 20 6 0 -4.733910 -0.398518 -2.159670 21 6 0 -3.287254 2.421204 1.450449 22 6 0 2.399403 -1.179317 2.382296 23 6 0 -5.637025 -0.774501 -1.183369 24 6 0 3.956218 -0.572928 0.480108 25 6 0 -2.977910 3.597056 -0.246104 26 6 0 5.120899 -0.526567 1.254021 27 6 0 4.038259 -0.267995 -0.882524 28 6 0 6.333169 -0.183632 0.688073 29 6 0 5.245811 0.075553 -1.460222 30 6 0 6.401968 0.119893 -0.675899 31 6 0 7.652152 0.472741 -1.265721 32 1 0 -1.515929 -1.984384 1.025809 33 1 0 -0.339402 1.116158 1.146246 34 1 0 -1.705980 0.376739 1.999342 35 1 0 -0.102082 -2.047204 -1.677535 36 1 0 -1.756510 -2.606831 -1.385818 37 1 0 -0.393720 -3.443813 -0.632906 38 1 0 -1.027705 1.259988 -1.300223 39 1 0 -2.679606 0.076273 -2.539475 40 1 0 -5.971672 -1.260254 0.890828 41 1 0 -5.066798 -0.256811 -3.176836 42 1 0 -3.654531 1.967382 2.355615 43 1 0 3.074140 -1.158215 3.220551 44 1 0 -3.100043 4.356487 -1.000041 45 1 0 5.085406 -0.764468 2.307524 46 1 0 3.139008 -0.303857 -1.478806 47 1 0 7.227493 -0.151469 1.293064 48 1 0 5.300204 0.310151 -2.513395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433560 0.000000 3 F 8.724417 4.673595 0.000000 4 O 4.518230 4.240075 6.279847 0.000000 5 N 4.941093 3.370233 6.039759 2.974999 0.000000 6 N 2.557699 5.337800 8.666819 3.075750 4.859645 7 N 5.851994 4.488657 6.283564 2.841003 1.350219 8 N 7.008561 4.512200 5.880199 4.799377 2.183541 9 N 9.328326 12.825398 15.687267 9.476289 11.224972 10 C 3.786433 2.865811 5.650541 1.406505 2.456042 11 C 2.829498 3.118851 6.345016 2.384974 3.809212 12 C 3.543191 2.884118 6.361622 2.398288 1.445178 13 C 4.970136 2.361523 4.124132 2.411466 2.822462 14 C 3.954052 4.139949 6.358161 2.807715 4.993379 15 C 1.743190 4.157723 7.805930 2.976999 4.291003 16 C 5.210347 1.351913 3.580603 3.719901 3.282783 17 C 6.197077 3.606222 3.605042 2.741976 3.624108 18 C 2.533413 6.252166 9.921765 4.310578 5.665617 19 C 6.521208 2.334039 2.340068 4.850459 4.315334 20 C 7.351732 4.101246 2.350015 4.127339 4.583236 21 C 5.785869 3.400078 5.780842 4.212657 1.338817 22 C 1.710243 5.996848 10.106203 5.028933 5.791937 23 C 7.462533 3.583495 1.340296 4.976955 4.846703 24 C 3.971303 7.626670 11.067159 5.110729 6.667399 25 C 6.971852 4.997466 6.157335 4.056982 2.084033 26 C 4.692078 8.702183 12.365385 6.453581 7.744304 27 C 4.963274 8.061899 11.001144 4.868390 6.839238 28 C 6.063138 9.975471 13.460106 7.382278 8.797281 29 C 6.277398 9.420193 12.212810 6.039029 8.009039 30 C 6.748278 10.302344 13.394774 7.207570 8.919377 31 C 8.171020 11.690742 14.647360 8.436549 10.174517 32 H 2.788262 2.391653 6.061379 3.296076 4.032762 33 H 3.236374 3.872146 7.397183 2.524853 2.072510 34 H 3.184862 2.297673 6.429432 3.339645 2.055364 35 H 4.387104 4.973705 6.909527 2.511034 5.181747 36 H 4.820561 3.958804 5.425058 3.093400 5.111905 37 H 3.909427 4.666612 7.042110 3.831608 5.900306 38 H 5.131315 4.526885 6.302203 0.971618 2.522097 39 H 6.390609 4.478994 4.486488 2.329596 3.891825 40 H 6.939271 2.573522 2.603336 5.817726 4.983280 41 H 8.299055 5.180615 2.589143 4.749585 5.407651 42 H 5.648281 2.991853 5.848644 4.864017 2.123768 43 H 2.442404 6.800337 11.063274 6.058191 6.587255 44 H 7.925017 5.990692 6.566252 4.655477 3.121626 45 H 4.420939 8.664488 12.603236 6.927720 7.920893 46 H 4.892841 7.454126 10.083392 3.980962 6.238925 47 H 6.759891 10.823944 14.448727 8.405756 9.670151 48 H 7.098051 9.902913 12.329488 6.221239 8.367784 6 7 8 9 10 6 N 0.000000 7 N 5.204614 0.000000 8 N 7.029291 2.251451 0.000000 9 N 7.589786 10.929793 13.017218 0.000000 10 C 3.206510 2.955253 4.401995 10.345357 0.000000 11 C 2.479903 4.452430 5.824904 10.010619 1.553470 12 C 3.579164 2.420420 3.594077 10.434292 1.543458 13 C 4.636364 3.280799 4.147259 11.761378 1.526421 14 C 2.980842 5.377154 6.881316 10.012642 2.539449 15 C 1.295314 4.924712 6.456568 8.845565 2.526196 16 C 5.505581 4.074074 4.245920 12.878043 2.557919 17 C 5.434304 3.597804 4.517271 12.114576 2.540626 18 C 1.375832 6.065484 7.817623 6.845011 4.390072 19 C 6.827078 4.960101 4.705841 14.160823 3.846155 20 C 6.769089 4.564901 4.953117 13.458415 3.829779 21 C 6.084179 2.197318 1.321159 12.486386 3.520832 22 C 2.309397 6.452822 7.903256 7.752072 4.739288 23 C 7.345301 5.140044 5.021100 14.398203 4.310248 24 C 2.448619 6.839874 8.752357 5.378740 5.506451 25 C 6.510236 1.320293 1.352130 12.080319 4.057654 26 C 3.734681 7.966533 9.785634 4.820146 6.773444 27 C 2.820812 6.752663 8.847749 4.820413 5.596248 28 C 4.865486 8.866574 10.774170 3.501953 7.878164 29 C 4.202280 7.789453 9.926794 3.501660 6.887876 30 C 5.056261 8.790763 10.842746 2.586243 7.931849 31 C 6.448702 9.944455 12.022066 1.159586 9.251714 32 H 3.318629 4.916727 5.905593 10.905240 2.132782 33 H 3.019169 2.715386 4.195968 9.467150 2.150700 34 H 3.978890 3.295434 3.911176 11.036041 2.194126 35 H 2.728379 5.317759 7.084798 9.208618 2.809902 36 H 4.013552 5.452107 6.765662 10.960586 2.750910 37 H 3.219036 6.383895 7.831054 10.050961 3.485432 38 H 3.790806 2.022644 4.123564 9.719057 1.926989 39 H 5.191959 3.546492 4.890369 11.396049 2.708411 40 H 7.568951 5.763614 5.188134 15.011824 4.704351 41 H 7.498665 5.171949 5.591886 13.846721 4.699459 42 H 6.387741 3.221642 2.148695 13.043357 3.915948 43 H 3.348770 7.282149 8.627449 7.722168 5.747028 44 H 7.240183 2.096562 2.144317 12.328356 4.891200 45 H 4.095041 8.302677 9.955798 5.620065 7.044272 46 H 2.439312 6.070698 8.223467 5.636788 4.841417 47 H 5.828648 9.780426 11.619108 3.483948 8.844193 48 H 4.828813 7.990368 10.192848 3.483507 7.232036 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890904 3.053864 0.000000 15 C 1.500173 2.876677 3.848339 2.482303 0.000000 16 C 3.166210 3.065170 1.390071 3.838190 4.484123 17 C 3.538679 3.648950 1.392209 3.573291 4.871561 18 C 3.660040 4.401528 5.861303 4.259337 2.213818 19 C 4.436959 4.368953 2.443202 4.849398 5.816468 20 C 4.712736 4.803817 2.431764 4.633089 6.126478 21 C 4.793302 2.523224 3.432258 5.994421 5.377191 22 C 3.901907 4.474050 6.137321 4.769762 2.429245 23 C 5.049989 5.066193 2.783843 5.155508 6.497264 24 C 4.920034 5.545504 6.994396 5.290152 3.574139 25 C 5.581893 3.464106 3.998207 6.491668 6.157275 26 C 6.148227 6.642080 8.275882 6.582603 4.716051 27 C 5.194219 5.858352 7.019194 5.293104 4.109437 28 C 7.334991 7.787909 9.378132 7.641120 5.960169 29 C 6.552634 7.128886 8.285215 6.557612 5.491144 30 C 7.512738 8.005009 9.386600 7.634160 6.288137 31 C 8.884451 9.334642 10.684514 8.932037 7.696547 32 H 1.090399 2.801876 2.632335 2.152491 2.108864 33 H 2.847037 1.088493 3.444000 4.169689 2.625813 34 H 2.715827 1.085470 2.893234 4.193722 3.015675 35 H 2.153325 4.161705 3.516791 1.086999 2.720666 36 H 2.163783 4.222156 2.678457 1.088682 3.432408 37 H 2.157582 4.687468 3.994212 1.088447 2.727139 38 H 3.217931 2.428215 2.676498 3.756507 3.736840 39 H 3.718747 3.897133 2.125242 3.561651 4.885982 40 H 5.153797 5.039871 3.415773 5.639966 6.466156 41 H 5.587937 5.716723 3.414003 5.323908 6.974930 42 H 4.944826 2.859056 3.758616 6.230492 5.517232 43 H 4.933333 5.330108 7.130684 5.814600 3.485154 44 H 6.436051 4.443753 4.779770 7.212175 7.011276 45 H 6.334666 6.772694 8.533199 6.911509 4.843300 46 H 4.540587 5.304029 6.188304 4.506101 3.702655 47 H 8.272255 8.666188 10.353233 8.624320 6.853508 48 H 7.012699 7.594193 8.542567 6.864661 6.119968 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619216 6.743742 0.000000 19 C 1.380356 2.780337 7.973492 0.000000 20 C 2.749483 1.388180 8.081501 2.420999 0.000000 21 C 3.411193 4.181971 6.837484 4.138596 4.803811 22 C 6.632007 7.218706 1.368586 7.986010 8.492541 23 C 2.357765 2.379759 8.595505 1.383266 1.382079 24 C 7.888503 7.715622 1.466493 9.231791 9.083896 25 C 4.525960 4.134933 7.348153 5.119648 4.765488 26 C 9.090198 9.062562 2.502832 10.451139 10.430098 27 C 8.093161 7.501518 2.474531 9.380381 8.865613 28 C 10.282691 10.052191 3.768504 11.633546 11.429613 29 C 9.409097 8.664338 3.750663 10.677775 10.015429 30 C 10.430334 9.878526 4.258800 11.741198 11.246249 31 C 11.773282 11.093261 5.685437 13.068095 12.448806 32 H 2.762546 3.831380 4.305308 3.980934 4.797671 33 H 4.117854 4.453413 3.632036 5.440119 5.703948 34 H 2.948166 4.200643 4.652255 4.234416 5.202573 35 H 4.557075 3.782172 4.045585 5.572168 4.940086 36 H 3.380211 2.937133 5.318561 4.155157 3.786873 37 H 4.559454 4.569073 4.300679 5.513001 5.517435 38 H 3.949046 2.841757 4.896187 4.994365 4.150331 39 H 3.343374 1.079620 6.517730 3.859915 2.142392 40 H 2.146494 3.859172 8.638273 1.078888 3.402966 41 H 3.828962 2.159402 8.837533 3.391557 1.079593 42 H 3.353971 4.695494 7.066791 4.018131 5.210599 43 H 7.544371 8.250337 2.210335 8.890067 9.512600 44 H 5.393435 4.647779 8.085988 5.858484 5.159877 45 H 9.205919 9.448183 2.733118 10.573914 10.793920 46 H 7.340199 6.554557 2.660497 8.578708 7.902871 47 H 11.206788 11.074432 4.640827 12.568420 12.452212 48 H 9.752077 8.752553 4.615230 10.962294 10.065325 21 22 23 24 25 21 C 0.000000 22 C 6.794862 0.000000 23 C 4.761402 8.801250 0.000000 24 C 7.897739 2.531739 9.738485 0.000000 25 C 2.087251 7.657526 5.201910 8.123932 0.000000 26 C 8.912069 3.017554 11.033371 1.399133 9.211153 27 C 8.144796 3.765024 9.693202 1.398743 8.035563 28 C 9.995946 4.397305 12.130002 2.417581 10.092694 29 C 9.315970 4.943853 10.919495 2.418359 9.027993 30 C 10.183242 5.202022 12.082832 2.792498 10.012867 31 C 11.438737 6.605202 13.347832 4.219155 11.126508 32 H 4.767296 4.221139 4.829877 5.677534 5.908267 33 H 3.238135 3.781280 6.088226 4.663593 3.880105 34 H 2.642262 4.407054 5.187304 5.938891 4.126776 35 H 6.316350 4.846946 5.700839 4.826874 6.494386 36 H 5.972330 5.788618 4.296139 6.344581 6.424872 37 H 6.863770 4.692645 5.909356 5.329422 7.510093 38 H 3.744353 5.590726 5.039705 5.600772 3.221234 39 H 4.667701 7.183082 3.362911 7.319393 4.212416 40 H 4.590469 8.503289 2.156441 9.960126 5.817963 41 H 5.634741 9.354096 2.137071 9.741046 5.273038 42 H 1.077113 6.822942 4.896183 8.239794 3.143660 43 H 7.510848 1.076284 9.768630 2.937797 8.441422 44 H 3.128142 8.504660 5.726860 8.733888 1.077067 45 H 8.999140 2.718879 11.276389 2.156665 9.516353 46 H 7.569897 4.027599 8.793608 2.139527 7.358896 47 H 10.826049 5.055033 13.115514 3.397023 10.980470 48 H 9.690874 5.882257 11.071062 3.398115 9.190838 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446643 1.426657 32 H 6.798883 6.118557 8.060094 7.492985 8.367610 33 H 5.703073 5.019532 6.813411 6.250691 7.053994 34 H 6.926596 6.458879 8.164640 7.770888 8.541763 35 H 6.179473 4.576030 7.105031 5.757890 6.928366 36 H 7.654737 6.269195 8.695736 7.498882 8.631325 37 H 6.517809 5.458073 7.591100 6.698858 7.673541 38 H 6.893567 5.307843 7.760144 6.386353 7.542523 39 H 8.694936 6.927750 9.576781 7.998564 9.270912 40 H 11.122740 10.214112 12.353515 11.538793 12.548562 41 H 11.112805 9.389678 12.037529 10.459787 11.744326 42 H 9.189204 8.640688 10.351894 9.866901 10.664731 43 H 2.907825 4.307812 4.240817 5.305467 5.281129 44 H 9.823894 8.506174 10.604145 9.391030 10.408747 45 H 1.080614 3.394026 2.125301 3.863583 3.378793 46 H 3.383169 1.079579 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400034 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764338 0.000000 33 H 8.372365 3.318446 0.000000 34 H 9.911836 2.561013 1.772583 0.000000 35 H 8.163815 3.051389 4.246989 4.686941 0.000000 36 H 9.900561 2.502252 4.720190 4.512600 1.770709 37 H 8.970836 2.478028 4.895066 4.821553 1.768282 38 H 8.715554 4.021782 2.545517 3.482429 3.454947 39 H 10.417527 4.279217 4.488035 4.651784 3.449018 40 H 13.901890 4.516218 6.118418 4.701562 6.455064 41 H 12.882402 5.766749 6.551515 6.203975 5.486511 42 H 11.966165 4.685985 3.630047 2.540458 6.708435 43 H 6.613989 5.154434 4.596497 5.166912 5.905077 44 H 11.435199 6.842524 4.767328 5.174757 7.103100 45 H 4.570224 6.834370 5.857804 6.893493 6.666044 46 H 4.584428 5.546684 4.583304 6.002885 3.685569 47 H 2.667837 8.937474 7.673743 8.976902 8.132709 48 H 2.667356 8.015642 6.771098 8.334017 5.953191 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935831 4.793015 0.000000 39 H 3.063018 4.609913 2.380274 0.000000 40 H 4.976342 6.180877 5.966165 4.938723 0.000000 41 H 4.437154 6.202114 4.704957 2.493162 4.286209 42 H 6.206789 6.988933 4.556948 5.337479 4.234664 43 H 6.830250 5.665610 6.565839 8.234529 9.341560 44 H 7.102232 8.264603 3.738048 4.568025 6.585547 45 H 7.990425 6.770955 7.381354 9.192152 11.158486 46 H 5.410955 4.801566 4.454100 5.926701 9.462259 47 H 9.691106 8.522428 8.767306 10.625011 13.251761 48 H 7.718641 7.074550 6.512788 7.983279 11.878977 41 42 43 44 45 41 H 0.000000 42 H 6.127769 0.000000 43 H 10.392976 7.469437 0.000000 44 H 5.467091 4.156406 9.292248 0.000000 45 H 11.550029 9.157064 2.243624 10.206162 0.000000 46 H 8.379783 8.124868 4.776829 7.802165 4.282163 47 H 13.082075 11.137190 4.688186 11.499479 2.448149 48 H 10.403669 10.326710 6.323733 9.446016 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901095 0.0620184 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3315870998 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2917716210 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.chk" B after Tr= -0.000000 0.000003 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3490. Iteration 1 A*A^-1 deviation from orthogonality is 3.64D-15 for 1612 988. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3490. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1612 988. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 5 cycles NFock= 5 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 0.000000714 -0.000003441 -0.000002103 2 9 0.000000356 -0.000003277 -0.000000862 3 9 0.000000261 0.000000059 -0.000000434 4 8 -0.000000130 0.000001107 0.000000735 5 7 0.000000016 -0.000001338 0.000003048 6 7 0.000000387 0.000000059 -0.000001438 7 7 -0.000001018 -0.000000540 0.000003740 8 7 -0.000001057 -0.000002113 0.000005083 9 7 -0.000000348 0.000004905 0.000000335 10 6 0.000000082 -0.000000148 -0.000000129 11 6 0.000000358 -0.000000543 -0.000001772 12 6 -0.000000234 -0.000001574 0.000001356 13 6 -0.000000017 -0.000000233 -0.000000231 14 6 0.000000605 0.000000925 -0.000003199 15 6 0.000000225 -0.000000971 -0.000001609 16 6 0.000000004 -0.000001864 -0.000000468 17 6 -0.000000133 0.000001415 0.000000154 18 6 0.000000270 -0.000000751 -0.000001297 19 6 0.000000577 -0.000001644 -0.000000500 20 6 -0.000000159 0.000001513 0.000000067 21 6 -0.000000950 -0.000003038 0.000003450 22 6 0.000000597 -0.000002301 -0.000001657 23 6 -0.000000144 -0.000000010 -0.000000689 24 6 0.000000290 0.000000476 -0.000000845 25 6 -0.000000894 -0.000000453 0.000005534 26 6 0.000000230 -0.000000258 -0.000000968 27 6 -0.000000033 0.000002335 -0.000000789 28 6 0.000000124 0.000000847 -0.000000423 29 6 -0.000000373 0.000003421 -0.000000338 30 6 -0.000000142 0.000002798 -0.000000319 31 6 -0.000000232 0.000003639 0.000000094 32 1 0.000000660 -0.000001760 -0.000002472 33 1 -0.000000259 -0.000001642 0.000001707 34 1 0.000000056 -0.000003137 0.000000737 35 1 0.000000437 0.000002202 -0.000002602 36 1 0.000000621 0.000001367 -0.000003150 37 1 0.000000873 0.000000744 -0.000004402 38 1 -0.000000575 0.000001452 0.000001942 39 1 -0.000000287 0.000002624 0.000000498 40 1 0.000000334 -0.000002892 -0.000001043 41 1 -0.000000227 0.000002791 0.000000211 42 1 -0.000000337 -0.000004162 0.000003142 43 1 0.000000591 -0.000003412 -0.000001700 44 1 -0.000001311 0.000000410 0.000006202 45 1 0.000000408 -0.000001614 -0.000001384 46 1 -0.000000017 0.000002842 -0.000000529 47 1 0.000000133 0.000000336 -0.000000707 48 1 -0.000000332 0.000004846 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006202 RMS 0.000001821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000069 Search for a local minimum. Step number 140 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= 2.09D-11 DEPred=-3.59D-11 R=-5.83D-01 Trust test=-5.83D-01 RLast= 1.99D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-5.85741867D-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= 1.41320464D-03 Quartic linear search produced a step of -0.74874. Iteration 1 RMS(Cart)= 0.00004649 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 -0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 -0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 -0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 -0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 -0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 -0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 0.00000 0.00000 -0.00000 0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 -0.00000 0.00000 -0.00000 2.49663 R14 2.55516 0.00000 -0.00000 0.00000 0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 0.00000 0.00000 -0.00000 0.00000 2.93563 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 -0.00000 -0.00000 0.00000 -0.00000 2.06056 R22 2.05695 -0.00000 -0.00000 0.00000 -0.00000 2.05695 R23 2.05124 -0.00000 -0.00000 0.00000 -0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 -0.00000 0.00000 0.00000 2.05413 R27 2.05731 -0.00000 -0.00000 0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 -0.00000 0.00000 -0.00000 2.05687 R29 2.60850 -0.00000 -0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 -0.00000 -0.00000 0.00000 0.00000 2.58625 R33 2.77127 0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 -0.00000 -0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 0.00000 0.00000 -0.00000 0.00000 2.03545 R39 2.03388 -0.00000 -0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R42 2.03536 -0.00000 -0.00000 0.00000 -0.00000 2.03536 R43 2.60994 -0.00000 -0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 -0.00000 -0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 -0.00000 -0.00000 0.00000 -0.00000 2.04011 R47 2.64378 0.00000 0.00000 -0.00000 0.00000 2.64378 R48 2.04131 0.00000 -0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 0.00000 0.00000 -0.00000 0.00000 2.64145 R50 2.04158 0.00000 0.00000 -0.00000 0.00000 2.04158 R51 2.69599 0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 0.00000 0.00000 0.00000 0.00000 1.56033 A2 1.86440 -0.00000 -0.00000 -0.00000 -0.00000 1.86440 A3 2.09306 0.00000 -0.00000 0.00000 -0.00000 2.09306 A4 1.91285 0.00000 -0.00000 0.00000 0.00000 1.91285 A5 2.26836 -0.00000 -0.00000 -0.00000 -0.00000 2.26836 A6 1.95327 0.00000 0.00000 -0.00000 0.00000 1.95327 A7 1.79047 -0.00000 -0.00000 -0.00000 -0.00000 1.79047 A8 1.79172 -0.00000 -0.00000 -0.00000 -0.00000 1.79172 A9 1.87204 -0.00000 -0.00000 0.00000 -0.00000 1.87203 A10 1.89699 0.00000 0.00000 0.00000 0.00000 1.89699 A11 1.92939 0.00000 0.00000 -0.00000 0.00000 1.92939 A12 1.92145 -0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91219 0.00000 -0.00000 -0.00000 -0.00000 1.91218 A14 1.93088 0.00000 -0.00000 0.00000 0.00000 1.93088 A15 1.93906 0.00000 -0.00000 -0.00000 -0.00000 1.93906 A16 1.94826 0.00000 0.00000 0.00000 0.00000 1.94827 A17 1.85396 -0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92373 -0.00000 -0.00000 -0.00000 -0.00000 1.92373 A19 1.91261 0.00000 -0.00000 -0.00000 -0.00000 1.91261 A20 1.88394 0.00000 0.00000 -0.00000 -0.00000 1.88394 A21 1.92835 0.00000 0.00000 -0.00000 0.00000 1.92835 A22 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A23 1.88101 -0.00000 -0.00000 0.00000 0.00000 1.88101 A24 1.89125 -0.00000 0.00000 -0.00000 0.00000 1.89125 A25 1.95427 -0.00000 -0.00000 0.00000 -0.00000 1.95427 A26 1.90673 0.00000 -0.00000 -0.00000 -0.00000 1.90673 A27 2.13819 0.00000 0.00000 -0.00000 0.00000 2.13819 A28 2.11118 -0.00000 -0.00000 0.00000 0.00000 2.11118 A29 2.03382 -0.00000 -0.00000 -0.00000 -0.00000 2.03382 A30 1.91725 0.00000 0.00000 -0.00000 0.00000 1.91725 A31 1.93000 -0.00000 -0.00000 0.00000 -0.00000 1.93000 A32 1.92164 -0.00000 -0.00000 -0.00000 -0.00000 1.92164 A33 1.90154 0.00000 0.00000 -0.00000 0.00000 1.90154 A34 1.89801 0.00000 0.00000 0.00000 0.00000 1.89801 A35 1.89487 0.00000 0.00000 -0.00000 0.00000 1.89487 A36 1.98688 -0.00000 -0.00000 0.00000 -0.00000 1.98688 A37 2.11701 0.00000 -0.00000 -0.00000 -0.00000 2.11701 A38 2.17928 -0.00000 0.00000 0.00000 0.00000 2.17928 A39 2.07532 0.00000 0.00000 -0.00000 0.00000 2.07532 A40 2.04815 -0.00000 0.00000 0.00000 0.00000 2.04815 A41 2.15969 -0.00000 -0.00000 -0.00000 -0.00000 2.15969 A42 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A43 2.06007 -0.00000 -0.00000 0.00000 -0.00000 2.06007 A44 2.09382 -0.00000 -0.00000 -0.00000 -0.00000 2.09382 A45 2.00006 -0.00000 -0.00000 0.00000 -0.00000 2.00006 A46 2.07577 0.00000 0.00000 0.00000 0.00000 2.07577 A47 2.20735 -0.00000 -0.00000 -0.00000 -0.00000 2.20735 A48 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 A49 2.11342 0.00000 0.00000 0.00000 0.00000 2.11342 A50 2.12580 -0.00000 -0.00000 -0.00000 -0.00000 2.12580 A51 2.06677 -0.00000 -0.00000 -0.00000 -0.00000 2.06677 A52 2.12228 -0.00000 -0.00000 -0.00000 -0.00000 2.12228 A53 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A54 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A55 2.14138 -0.00000 -0.00000 -0.00000 -0.00000 2.14138 A56 2.21589 0.00000 0.00000 0.00000 0.00000 2.21589 A57 1.92422 -0.00000 0.00000 -0.00000 0.00000 1.92422 A58 2.10740 0.00000 -0.00000 0.00000 -0.00000 2.10740 A59 2.25156 -0.00000 0.00000 0.00000 0.00000 2.25156 A60 2.06724 -0.00000 -0.00000 -0.00000 -0.00000 2.06724 A61 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A62 2.13285 -0.00000 -0.00000 -0.00000 -0.00000 2.13285 A63 2.12397 -0.00000 -0.00000 0.00000 -0.00000 2.12396 A64 2.08456 -0.00000 0.00000 0.00000 0.00000 2.08457 A65 2.07466 0.00000 -0.00000 -0.00000 -0.00000 2.07466 A66 2.00363 0.00000 0.00000 0.00000 0.00000 2.00363 A67 2.12317 -0.00000 -0.00000 -0.00000 -0.00000 2.12317 A68 2.15637 -0.00000 0.00000 0.00000 0.00000 2.15637 A69 2.10857 -0.00000 0.00000 -0.00000 0.00000 2.10857 A70 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A71 2.07486 -0.00000 -0.00000 -0.00000 -0.00000 2.07486 A72 2.10908 -0.00000 0.00000 0.00000 0.00000 2.10908 A73 2.07370 0.00000 0.00000 -0.00000 0.00000 2.07370 A74 2.10040 -0.00000 -0.00000 0.00000 -0.00000 2.10040 A75 2.09040 -0.00000 0.00000 0.00000 0.00000 2.09040 A76 2.09970 0.00000 -0.00000 -0.00000 -0.00000 2.09970 A77 2.09308 0.00000 0.00000 0.00000 0.00000 2.09308 A78 2.08984 -0.00000 -0.00000 -0.00000 -0.00000 2.08984 A79 2.10072 0.00000 -0.00000 -0.00000 -0.00000 2.10072 A80 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A81 2.09381 0.00000 -0.00000 0.00000 -0.00000 2.09381 A82 2.09419 -0.00000 0.00000 0.00000 0.00000 2.09419 A83 2.09518 -0.00000 0.00000 -0.00000 0.00000 2.09518 A84 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A85 3.14203 -0.00000 -0.00000 -0.00000 -0.00000 3.14202 D1 0.00568 0.00000 0.00000 -0.00000 0.00000 0.00568 D2 -3.13061 0.00000 0.00000 -0.00000 0.00000 -3.13061 D3 -0.00497 -0.00000 -0.00000 0.00000 -0.00000 -0.00497 D4 3.13808 -0.00000 0.00001 0.00000 0.00001 3.13808 D5 -2.89022 -0.00000 -0.00000 -0.00000 -0.00000 -2.89022 D6 -0.81325 -0.00000 -0.00000 -0.00000 -0.00000 -0.81325 D7 1.30911 0.00000 -0.00000 -0.00000 -0.00000 1.30911 D8 3.02682 0.00000 -0.00000 -0.00000 -0.00000 3.02681 D9 0.01441 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -3.14060 D83 3.13587 0.00000 0.00000 0.00000 0.00000 3.13587 D84 -0.00559 0.00000 0.00000 0.00000 0.00000 -0.00559 D85 0.00358 0.00000 0.00000 -0.00000 -0.00000 0.00358 D86 -3.13962 0.00000 -0.00001 -0.00000 -0.00001 -3.13963 D87 -3.13977 0.00000 0.00001 0.00000 0.00001 -3.13977 D88 0.00021 -0.00000 -0.00000 -0.00000 -0.00000 0.00021 D89 -3.07204 -0.00000 -0.00007 -0.00001 -0.00008 -3.07212 D90 0.06925 -0.00000 -0.00007 -0.00001 -0.00008 0.06917 D91 0.07138 -0.00000 -0.00007 -0.00001 -0.00009 0.07130 D92 -3.07052 -0.00000 -0.00007 -0.00001 -0.00009 -3.07060 D93 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D94 -0.00071 -0.00000 -0.00000 -0.00000 -0.00000 -0.00071 D95 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D96 3.13806 -0.00000 -0.00000 0.00000 -0.00000 3.13806 D97 3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13968 D98 -0.00090 -0.00000 0.00000 -0.00000 0.00000 -0.00090 D99 -0.00204 -0.00000 -0.00000 -0.00000 -0.00000 -0.00204 D100 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13968 0.00000 -0.00000 -0.00000 -0.00000 -3.13968 D102 0.00714 -0.00000 -0.00001 -0.00000 -0.00001 0.00713 D103 0.00222 0.00000 -0.00000 -0.00000 -0.00000 0.00222 D104 -3.13415 -0.00000 -0.00001 -0.00000 -0.00001 -3.13416 D105 3.14051 0.00000 0.00000 -0.00000 0.00000 3.14051 D106 0.00050 -0.00000 0.00000 0.00000 0.00000 0.00051 D107 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D108 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D109 -0.00167 -0.00000 0.00000 0.00000 0.00000 -0.00166 D110 -3.14043 -0.00000 -0.00000 0.00000 -0.00000 -3.14043 D111 3.13478 -0.00000 0.00001 0.00000 0.00001 3.13478 D112 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D113 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D114 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D115 3.13999 0.00000 0.00000 -0.00000 -0.00000 3.13999 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D118 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D119 3.13902 0.00000 0.00000 0.00000 0.00000 3.13903 D120 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D121 0.00057 0.00000 -0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 0.00000 -0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000303 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-3.628930D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563796 2.599340 2 9 0 -3.557634 -0.956616 1.729435 3 9 0 -6.923139 -0.957271 -1.513382 4 8 0 -0.782908 0.324087 -1.209772 5 7 0 -2.191437 1.985875 0.816340 6 7 0 1.565465 -1.040959 0.233164 7 7 0 -1.983725 2.729470 -0.291366 8 7 0 -3.807493 3.454274 0.812067 9 7 0 8.668235 0.759170 -1.745491 10 6 0 -1.504158 -0.181154 -0.113056 11 6 0 -0.862872 -1.542498 0.272647 12 6 0 -1.381593 0.814054 1.060316 13 6 0 -2.968664 -0.393862 -0.487143 14 6 0 -0.774671 -2.470211 -0.935778 15 6 0 0.493707 -1.360430 0.886702 16 6 0 -3.929639 -0.773778 0.442636 17 6 0 -3.407243 -0.212308 -1.795934 18 6 0 2.658686 -0.932248 1.061394 19 6 0 -5.260513 -0.969850 0.133262 20 6 0 -4.733922 -0.398501 -2.159662 21 6 0 -3.287253 2.421194 1.450467 22 6 0 2.399401 -1.179334 2.382283 23 6 0 -5.637032 -0.774492 -1.183360 24 6 0 3.956220 -0.572929 0.480104 25 6 0 -2.977915 3.597059 -0.246078 26 6 0 5.120882 -0.526482 1.254040 27 6 0 4.038283 -0.268082 -0.882546 28 6 0 6.333155 -0.183551 0.688098 29 6 0 5.245839 0.075463 -1.460239 30 6 0 6.401977 0.119886 -0.675893 31 6 0 7.652164 0.472730 -1.265709 32 1 0 -1.515929 -1.984391 1.025786 33 1 0 -0.339399 1.116153 1.146245 34 1 0 -1.705973 0.376728 1.999342 35 1 0 -0.102075 -2.047187 -1.677555 36 1 0 -1.756507 -2.606808 -1.385852 37 1 0 -0.393725 -3.443805 -0.632940 38 1 0 -1.027714 1.259999 -1.300221 39 1 0 -2.679621 0.076296 -2.539473 40 1 0 -5.971670 -1.260263 0.890834 41 1 0 -5.066814 -0.256786 -3.176826 42 1 0 -3.654525 1.967365 2.355632 43 1 0 3.074138 -1.158248 3.220539 44 1 0 -3.100052 4.356495 -1.000010 45 1 0 5.085372 -0.764308 2.307560 46 1 0 3.139047 -0.304007 -1.478846 47 1 0 7.227465 -0.151321 1.293108 48 1 0 5.300249 0.309994 -2.513426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433551 0.000000 3 F 8.724411 4.673594 0.000000 4 O 4.518235 4.240075 6.279848 0.000000 5 N 4.941094 3.370236 6.039761 2.975000 0.000000 6 N 2.557699 5.337798 8.666823 3.075755 4.859643 7 N 5.851997 4.488659 6.283565 2.841003 1.350219 8 N 7.008562 4.512200 5.880195 4.799377 2.183541 9 N 9.328327 12.825401 15.687288 9.476308 11.224984 10 C 3.786433 2.865812 5.650541 1.406505 2.456043 11 C 2.829497 3.118850 6.345015 2.384973 3.809212 12 C 3.543192 2.884120 6.361623 2.398289 1.445177 13 C 4.970134 2.361524 4.124132 2.411467 2.822463 14 C 3.954051 4.139953 6.358165 2.807711 4.993380 15 C 1.743189 4.157719 7.805930 2.977002 4.291003 16 C 5.210340 1.351913 3.580603 3.719902 3.282786 17 C 6.197076 3.606222 3.605042 2.741977 3.624109 18 C 2.533413 6.252160 9.921767 4.310585 5.665614 19 C 6.521201 2.334039 2.340068 4.850459 4.315336 20 C 7.351729 4.101246 2.350015 4.127340 4.583237 21 C 5.785869 3.400077 5.780838 4.212656 1.338818 22 C 1.710243 5.996839 10.106199 5.028939 5.791936 23 C 7.462527 3.583495 1.340296 4.976956 4.846705 24 C 3.971303 7.626667 11.067165 5.110739 6.667400 25 C 6.971855 4.997467 6.157335 4.056982 2.084033 26 C 4.692076 8.702164 12.365381 6.453571 7.744258 27 C 4.963276 8.061916 11.001169 4.868432 6.839295 28 C 6.063136 9.975456 13.460107 7.382274 8.797246 29 C 6.277400 9.420209 12.212837 6.039068 8.009093 30 C 6.748278 10.302345 13.394789 7.207587 8.919386 31 C 8.171021 11.690744 14.647379 8.436568 10.174528 32 H 2.788261 2.391653 6.061375 3.296074 4.032764 33 H 3.236379 3.872147 7.397184 2.524854 2.072510 34 H 3.184860 2.297674 6.429432 3.339645 2.055364 35 H 4.387099 4.973712 6.909542 2.511034 5.181750 36 H 4.820562 3.958813 5.425064 3.093387 5.111903 37 H 3.909427 4.666610 7.042107 3.831606 5.900306 38 H 5.131321 4.526886 6.302203 0.971618 2.522098 39 H 6.390611 4.478994 4.486488 2.329597 3.891824 40 H 6.939262 2.573523 2.603334 5.817727 4.983284 41 H 8.299053 5.180616 2.589144 4.749586 5.407652 42 H 5.648278 2.991852 5.848641 4.864016 2.123768 43 H 2.442404 6.800327 11.063270 6.058199 6.587258 44 H 7.925020 5.990692 6.566251 4.655477 3.121625 45 H 4.420937 8.664454 12.603220 6.927694 7.920808 46 H 4.892846 7.454160 10.083429 3.981035 6.239030 47 H 6.759889 10.823919 14.448720 8.405742 9.670089 48 H 7.098054 9.902941 12.329527 6.221295 8.367871 6 7 8 9 10 6 N 0.000000 7 N 5.204616 0.000000 8 N 7.029291 2.251451 0.000000 9 N 7.589789 10.929814 13.017238 0.000000 10 C 3.206512 2.955252 4.401993 10.345369 0.000000 11 C 2.479904 4.452430 5.824903 10.010623 1.553470 12 C 3.579162 2.420419 3.594076 10.434300 1.543458 13 C 4.636367 3.280799 4.147256 11.761393 1.526422 14 C 2.980842 5.377152 6.881315 10.012643 2.539449 15 C 1.295314 4.924713 6.456567 8.845567 2.526197 16 C 5.505582 4.074075 4.245919 12.878054 2.557919 17 C 5.434310 3.597803 4.517266 12.114599 2.540626 18 C 1.375832 6.065486 7.817621 6.845012 4.390073 19 C 6.827079 4.960102 4.705839 14.160835 3.846155 20 C 6.769095 4.564900 4.953112 13.458439 3.829779 21 C 6.084177 2.197318 1.321159 12.486400 3.520831 22 C 2.309396 6.452825 7.903254 7.752071 4.739289 23 C 7.345305 5.140045 5.021097 14.398222 4.310249 24 C 2.448620 6.839880 8.752359 5.378741 5.506456 25 C 6.510237 1.320293 1.352130 12.080342 4.057653 26 C 3.734684 7.966489 9.785583 4.820146 6.773431 27 C 2.820812 6.752733 8.847816 4.820413 5.596278 28 C 4.865489 8.866541 10.774130 3.501954 7.878156 29 C 4.202281 7.789520 9.926860 3.501660 6.887904 30 C 5.056263 8.790779 10.842760 2.586243 7.931859 31 C 6.448704 9.944475 12.022084 1.159586 9.251725 32 H 3.318629 4.916728 5.905592 10.905242 2.132782 33 H 3.019165 2.715387 4.195970 9.467156 2.150700 34 H 3.978885 3.295434 3.911176 11.036043 2.194126 35 H 2.728375 5.317761 7.084801 9.208616 2.809906 36 H 4.013551 5.452100 6.765657 10.960585 2.750906 37 H 3.219042 6.383894 7.831051 10.050965 3.485431 38 H 3.790812 2.022645 4.123564 9.719081 1.926988 39 H 5.191967 3.546490 4.890364 11.396077 2.708411 40 H 7.568951 5.763616 5.188133 15.011833 4.704352 41 H 7.498672 5.171948 5.591881 13.846750 4.699460 42 H 6.387737 3.221642 2.148695 13.043365 3.915947 43 H 3.348770 7.282157 8.627453 7.722167 5.747031 44 H 7.240185 2.096561 2.144317 12.328385 4.891198 45 H 4.095046 8.302592 9.955701 5.620064 7.044243 46 H 2.439311 6.070823 8.223587 5.636787 4.841470 47 H 5.828652 9.780364 11.619036 3.483949 8.844175 48 H 4.828813 7.990475 10.192956 3.483507 7.232078 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516148 2.524378 0.000000 14 C 1.526015 3.890905 3.053867 0.000000 15 C 1.500173 2.876676 3.848339 2.482303 0.000000 16 C 3.166209 3.065172 1.390071 3.838194 4.484121 17 C 3.538680 3.648951 1.392209 3.573294 4.871563 18 C 3.660041 4.401525 5.861305 4.259338 2.213818 19 C 4.436958 4.368954 2.443201 4.849403 5.816465 20 C 4.712736 4.803817 2.431764 4.633093 6.126479 21 C 4.793301 2.523224 3.432255 5.994420 5.377189 22 C 3.901907 4.474048 6.137320 4.769762 2.429245 23 C 5.049989 5.066194 2.783843 5.155513 6.497264 24 C 4.920036 5.545503 6.994401 5.290154 3.574140 25 C 5.581892 3.464106 3.998206 6.491666 6.157275 26 C 6.148231 6.642043 8.275873 6.582624 4.716053 27 C 5.194221 5.858395 7.019222 5.293084 4.109439 28 C 7.334995 7.787881 9.378127 7.641137 5.960171 29 C 6.552637 7.128925 8.285243 6.557596 5.491146 30 C 7.512742 8.005014 9.386612 7.634161 6.288139 31 C 8.884455 9.334649 10.684529 8.932039 7.696549 32 H 1.090399 2.801880 2.632332 2.152491 2.108864 33 H 2.847038 1.088493 3.444001 4.169687 2.625812 34 H 2.715828 1.085470 2.893234 4.193723 3.015672 35 H 2.153325 4.161706 3.516802 1.086999 2.720662 36 H 2.163783 4.222155 2.678457 1.088682 3.432408 37 H 2.157582 4.687469 3.994211 1.088447 2.727142 38 H 3.217930 2.428216 2.676498 3.756503 3.736843 39 H 3.718748 3.897133 2.125242 3.561653 4.885986 40 H 5.153797 5.039873 3.415774 5.639972 6.466154 41 H 5.587937 5.716723 3.414003 5.323912 6.974932 42 H 4.944825 2.859055 3.758613 6.230492 5.517228 43 H 4.933332 5.330110 7.130684 5.814598 3.485154 44 H 6.436050 4.443752 4.779769 7.212173 7.011277 45 H 6.334671 6.772627 8.533176 6.911545 4.843304 46 H 4.540589 5.304110 6.188351 4.506057 3.702657 47 H 8.272259 8.666141 10.353220 8.624347 6.853510 48 H 7.012702 7.594255 8.542608 6.864631 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619214 6.743747 0.000000 19 C 1.380356 2.780337 7.973490 0.000000 20 C 2.749484 1.388180 8.081506 2.420999 0.000000 21 C 3.411191 4.181967 6.837480 4.138594 4.803807 22 C 6.632002 7.218709 1.368586 7.986004 8.492542 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888505 7.715633 1.466494 9.231793 9.083907 25 C 4.525961 4.134931 7.348154 5.119649 4.765486 26 C 9.090185 9.062559 2.502833 10.451128 10.430096 27 C 8.093184 7.501550 2.474532 9.380403 8.865643 28 C 10.282682 10.052194 3.768504 11.633540 11.429617 29 C 9.409120 8.664372 3.750664 10.677797 10.015462 30 C 10.430342 9.878545 4.258801 11.741206 11.246268 31 C 11.773291 11.093282 5.685438 13.068106 12.448829 32 H 2.762542 3.831377 4.305308 3.980929 4.797667 33 H 4.117855 4.453414 3.632032 5.440120 5.703949 34 H 2.948167 4.200643 4.652248 4.234416 5.202573 35 H 4.557085 3.782186 4.045582 5.572180 4.940101 36 H 3.380217 2.937129 5.318561 4.155165 3.786873 37 H 4.559451 4.569072 4.300686 5.512998 5.517433 38 H 3.949047 2.841756 4.896194 4.994365 4.150330 39 H 3.343374 1.079620 6.517739 3.859914 2.142392 40 H 2.146494 3.859172 8.638270 1.078888 3.402966 41 H 3.828962 2.159402 8.837539 3.391557 1.079593 42 H 3.353969 4.695490 7.066784 4.018129 5.210595 43 H 7.544365 8.250340 2.210335 8.890061 9.512601 44 H 5.393435 4.647776 8.085991 5.858484 5.159875 45 H 9.205892 9.448168 2.733119 10.573890 10.793907 46 H 7.340238 6.554607 2.660498 8.578744 7.902916 47 H 11.206771 11.074426 4.640828 12.568405 12.452208 48 H 9.752112 8.752600 4.615231 10.962328 10.065371 21 22 23 24 25 21 C 0.000000 22 C 6.794859 0.000000 23 C 4.761399 8.801248 0.000000 24 C 7.897739 2.531738 9.738492 0.000000 25 C 2.087250 7.657528 5.201909 8.123937 0.000000 26 C 8.912021 3.017550 11.033365 1.399133 9.211105 27 C 8.144854 3.765027 9.693228 1.398743 8.035636 28 C 9.995907 4.397303 12.130002 2.417581 10.092657 29 C 9.316025 4.943855 10.919522 2.418359 9.028065 30 C 10.183252 5.202022 12.082846 2.792499 10.012884 31 C 11.438749 6.605202 13.347849 4.219155 11.126530 32 H 4.767297 4.221139 4.829872 5.677535 5.908267 33 H 3.238136 3.781280 6.088228 4.663591 3.880106 34 H 2.642262 4.407048 5.187304 5.938885 4.126775 35 H 6.316352 4.846941 5.700853 4.826872 6.494389 36 H 5.972327 5.788618 4.296144 6.344581 6.424865 37 H 6.863768 4.692649 5.909354 5.329430 7.510091 38 H 3.744353 5.590733 5.039705 5.600784 3.221235 39 H 4.667696 7.183088 3.362910 7.319407 4.212412 40 H 4.590469 8.503281 2.156440 9.960126 5.817964 41 H 5.634737 9.354098 2.137071 9.741059 5.273036 42 H 1.077113 6.822935 4.896180 8.239790 3.143660 43 H 7.510849 1.076284 9.768627 2.937797 8.441429 44 H 3.128142 8.504663 5.726859 8.733895 1.077067 45 H 8.999049 2.718873 11.276372 2.156666 9.516259 46 H 7.570002 4.027604 8.793647 2.139527 7.359026 47 H 10.825982 5.055029 13.115506 3.397024 10.980401 48 H 9.690965 5.882260 11.071102 3.398115 9.190955 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446643 1.426657 32 H 6.798887 6.118556 8.060098 7.492985 8.367612 33 H 5.703029 5.019582 6.813377 6.250734 7.053998 34 H 6.926559 6.458912 8.164610 7.770917 8.541762 35 H 6.179489 4.576005 7.105043 5.757869 6.928364 36 H 7.654755 6.269175 8.695751 7.498865 8.631325 37 H 6.517850 5.458042 7.591134 6.698832 7.673546 38 H 6.893548 5.307901 7.760131 6.386407 7.542543 39 H 8.694937 6.927787 9.576788 7.998604 9.270936 40 H 11.122727 10.214130 12.353506 11.538813 12.548569 41 H 11.112806 9.389710 12.037537 10.459822 11.744349 42 H 9.189154 8.640737 10.351854 9.866948 10.664735 43 H 2.907818 4.307816 4.240812 5.305470 5.281129 44 H 9.823846 8.506253 10.604108 9.391110 10.408769 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141610 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372371 3.318450 0.000000 34 H 9.911837 2.561018 1.772582 0.000000 35 H 8.163813 3.051389 4.246986 4.686941 0.000000 36 H 9.900560 2.502254 4.720186 4.512602 1.770709 37 H 8.970841 2.478024 4.895066 4.821554 1.768282 38 H 8.715576 4.021781 2.545519 3.482430 3.454948 39 H 10.417553 4.279215 4.488035 4.651784 3.449032 40 H 13.901899 4.516215 6.118420 4.701563 6.455076 41 H 12.882429 5.766745 6.551516 6.203975 5.486527 42 H 11.966172 4.685986 3.630047 2.540458 6.708437 43 H 6.613988 5.154432 4.596502 5.166908 5.905071 44 H 11.435225 6.842523 4.767329 5.174756 7.103103 45 H 4.570223 6.834378 5.857723 6.893427 6.666073 46 H 4.584427 5.546681 4.583399 6.002950 3.685517 47 H 2.667837 8.937479 7.673687 8.976854 8.132730 48 H 2.667356 8.015641 6.771167 8.334066 5.953158 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935819 4.793013 0.000000 39 H 3.063010 4.609913 2.380272 0.000000 40 H 4.976351 6.180875 5.966166 4.938723 0.000000 41 H 4.437152 6.202113 4.704956 2.493162 4.286208 42 H 6.206790 6.988931 4.556947 5.337475 4.234663 43 H 6.830249 5.665611 6.565849 8.234536 9.341551 44 H 7.102223 8.264601 3.738047 4.568021 6.585548 45 H 7.990458 6.771023 7.381309 9.192141 11.158461 46 H 5.410914 4.801496 4.454202 5.926758 9.462292 47 H 9.691130 8.522479 8.767277 10.625009 13.251744 48 H 7.718611 7.074501 6.512871 7.983333 11.879008 41 42 43 44 45 41 H 0.000000 42 H 6.127765 0.000000 43 H 10.392979 7.469433 0.000000 44 H 5.467087 4.156406 9.292257 0.000000 45 H 11.550019 9.156973 2.243609 10.206067 0.000000 46 H 8.379829 8.124960 4.776835 7.802302 4.282164 47 H 13.082076 11.137122 4.688178 11.499408 2.448148 48 H 10.403717 10.326789 6.323737 9.446144 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901101 0.0620182 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3309719018 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2911564314 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-61792.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000000 -0.000003 0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3633 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1107. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3393 3096. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000624 -0.000003254 -0.000002001 2 9 0.000000406 -0.000003341 -0.000000804 3 9 0.000000112 0.000000047 -0.000000540 4 8 -0.000000223 0.000001392 0.000000649 5 7 -0.000000572 -0.000001801 0.000003014 6 7 0.000000251 0.000000036 -0.000001353 7 7 -0.000000755 -0.000000085 0.000003911 8 7 -0.000000899 -0.000002253 0.000005065 9 7 -0.000000463 0.000004731 0.000000408 10 6 0.000000010 -0.000000303 0.000000001 11 6 0.000000439 -0.000000573 -0.000001812 12 6 -0.000000113 -0.000001885 0.000001306 13 6 0.000000035 -0.000000185 -0.000000125 14 6 0.000000603 0.000001012 -0.000003095 15 6 0.000000469 -0.000001073 -0.000001785 16 6 0.000000264 -0.000001684 -0.000000575 17 6 -0.000000149 0.000001423 0.000000136 18 6 0.000000407 -0.000000694 -0.000001370 19 6 0.000000215 -0.000001691 -0.000000716 20 6 -0.000000081 0.000001539 0.000000025 21 6 -0.000000624 -0.000002759 0.000003631 22 6 0.000000485 -0.000002412 -0.000001663 23 6 0.000000091 -0.000000035 -0.000000395 24 6 0.000000168 0.000000500 -0.000000984 25 6 -0.000001130 -0.000000509 0.000005198 26 6 0.000000184 -0.000000299 -0.000001054 27 6 -0.000000079 0.000002385 -0.000000518 28 6 0.000000048 0.000000853 -0.000000519 29 6 -0.000000308 0.000003385 -0.000000292 30 6 -0.000000194 0.000002671 -0.000000252 31 6 0.000000020 0.000003965 -0.000000054 32 1 0.000000634 -0.000001783 -0.000002375 33 1 -0.000000236 -0.000001624 0.000001647 34 1 0.000000030 -0.000003163 0.000000795 35 1 0.000000396 0.000002193 -0.000002580 36 1 0.000000584 0.000001331 -0.000003183 37 1 0.000000899 0.000000727 -0.000004426 38 1 -0.000000495 0.000001446 0.000001905 39 1 -0.000000272 0.000002626 0.000000478 40 1 0.000000416 -0.000002894 -0.000001013 41 1 -0.000000242 0.000002795 0.000000247 42 1 -0.000000380 -0.000004184 0.000003064 43 1 0.000000581 -0.000003388 -0.000001668 44 1 -0.000001343 0.000000439 0.000006223 45 1 0.000000398 -0.000001633 -0.000001340 46 1 -0.000000054 0.000002838 -0.000000551 47 1 0.000000160 0.000000332 -0.000000707 48 1 -0.000000316 0.000004839 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006223 RMS 0.000001818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000038 Search for a local minimum. Step number 141 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= 1.09D-11 DEPred=-3.63D-12 R=-3.01D+00 Trust test=-3.01D+00 RLast= 1.72D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18208 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-2.47946654D-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= 1.41320466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002804 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 -0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 -0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 -0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 -0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 -0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 -0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 -0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 -0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 -0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 -0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 0.00000 0.00000 0.00000 0.00000 2.64378 R48 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 -0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.119050D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747131 -1.563738 2.599357 2 9 0 -3.557646 -0.956642 1.729424 3 9 0 -6.923122 -0.957287 -1.513422 4 8 0 -0.782902 0.324106 -1.209747 5 7 0 -2.191462 1.985874 0.816358 6 7 0 1.565471 -1.040958 0.233169 7 7 0 -1.983739 2.729480 -0.291340 8 7 0 -3.807531 3.454259 0.812069 9 7 0 8.668246 0.759112 -1.745524 10 6 0 -1.504160 -0.181146 -0.113042 11 6 0 -0.862867 -1.542487 0.272661 12 6 0 -1.381613 0.814057 1.060337 13 6 0 -2.968661 -0.393861 -0.487143 14 6 0 -0.774662 -2.470199 -0.935765 15 6 0 0.493712 -1.360411 0.886713 16 6 0 -3.929640 -0.773794 0.442624 17 6 0 -3.407230 -0.212295 -1.795935 18 6 0 2.658692 -0.932230 1.061397 19 6 0 -5.260510 -0.969872 0.133236 20 6 0 -4.733904 -0.398493 -2.159677 21 6 0 -3.287293 2.421179 1.450470 22 6 0 2.399405 -1.179283 2.382293 23 6 0 -5.637020 -0.774502 -1.183387 24 6 0 3.956227 -0.572927 0.480100 25 6 0 -2.977937 3.597058 -0.246062 26 6 0 5.120894 -0.526495 1.254029 27 6 0 4.038286 -0.268081 -0.882551 28 6 0 6.333168 -0.183579 0.688079 29 6 0 5.245842 0.075449 -1.460251 30 6 0 6.401986 0.119857 -0.675912 31 6 0 7.652174 0.472686 -1.265736 32 1 0 -1.515921 -1.984383 1.025800 33 1 0 -0.339422 1.116164 1.146279 34 1 0 -1.706001 0.376725 1.999357 35 1 0 -0.102074 -2.047169 -1.677545 36 1 0 -1.756500 -2.606805 -1.385834 37 1 0 -0.393706 -3.443790 -0.632930 38 1 0 -1.027710 1.260018 -1.300192 39 1 0 -2.679603 0.076322 -2.539466 40 1 0 -5.971671 -1.260298 0.890799 41 1 0 -5.066789 -0.256769 -3.176842 42 1 0 -3.654575 1.967341 2.355626 43 1 0 3.074141 -1.158175 3.220549 44 1 0 -3.100069 4.356499 -0.999990 45 1 0 5.085387 -0.764323 2.307548 46 1 0 3.139046 -0.303996 -1.478845 47 1 0 7.227482 -0.151360 1.293084 48 1 0 5.300248 0.309978 -2.513438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433560 0.000000 3 F 8.724421 4.673594 0.000000 4 O 4.518211 4.240076 6.279848 0.000000 5 N 4.941069 3.370244 6.039758 2.974999 0.000000 6 N 2.557699 5.337810 8.666822 3.075754 4.859668 7 N 5.851965 4.488671 6.283570 2.841004 1.350219 8 N 7.008540 4.512209 5.880183 4.799373 2.183541 9 N 9.328327 12.825424 15.687277 9.476312 11.225037 10 C 3.786420 2.865812 5.650541 1.406505 2.456042 11 C 2.829498 3.118847 6.345017 2.384973 3.809213 12 C 3.543168 2.884124 6.361621 2.398289 1.445178 13 C 4.970131 2.361524 4.124132 2.411467 2.822462 14 C 3.954063 4.139937 6.358156 2.807717 4.993380 15 C 1.743190 4.157726 7.805933 2.976993 4.291007 16 C 5.210345 1.351913 3.580603 3.719902 3.282789 17 C 6.197072 3.606222 3.605042 2.741977 3.624102 18 C 2.533414 6.252176 9.921768 4.310574 5.665631 19 C 6.521210 2.334039 2.340068 4.850460 4.315338 20 C 7.351731 4.101246 2.350015 4.127340 4.583230 21 C 5.785851 3.400085 5.780826 4.212653 1.338818 22 C 1.710243 5.996854 10.106205 5.028917 5.791928 23 C 7.462535 3.583495 1.340296 4.976956 4.846702 24 C 3.971303 7.626685 11.067163 5.110733 6.667429 25 C 6.971826 4.997479 6.157333 4.056980 2.084033 26 C 4.692077 8.702188 12.365383 6.453567 7.744295 27 C 4.963276 8.061929 11.001158 4.868428 6.839325 28 C 6.063137 9.975481 13.460106 7.382272 8.797289 29 C 6.277400 9.420225 12.212824 6.039068 8.009131 30 C 6.748278 10.302366 13.394781 7.207587 8.919430 31 C 8.171021 11.690766 14.647370 8.436570 10.174578 32 H 2.788266 2.391648 6.061386 3.296075 4.032762 33 H 3.236341 3.872150 7.397183 2.524854 2.072510 34 H 3.184847 2.297677 6.429429 3.339645 2.055364 35 H 4.387111 4.973697 6.909521 2.511037 5.181750 36 H 4.820571 3.958788 5.425051 3.093402 5.111902 37 H 3.909447 4.666598 7.042105 3.831609 5.900306 38 H 5.131290 4.526890 6.302206 0.971618 2.522097 39 H 6.390602 4.478995 4.486488 2.329597 3.891815 40 H 6.939276 2.573523 2.603335 5.817728 4.983288 41 H 8.299054 5.180616 2.589143 4.749586 5.407642 42 H 5.648269 2.991856 5.848622 4.864013 2.123768 43 H 2.442404 6.800343 11.063277 6.058173 6.587242 44 H 7.924989 5.990705 6.566253 4.655476 3.121626 45 H 4.420937 8.664481 12.603228 6.927688 7.920844 46 H 4.892845 7.454167 10.083412 3.981030 6.239052 47 H 6.759889 10.823947 14.448722 8.405741 9.670137 48 H 7.098053 9.902954 12.329509 6.221296 8.367909 6 7 8 9 10 6 N 0.000000 7 N 5.204633 0.000000 8 N 7.029314 2.251451 0.000000 9 N 7.589789 10.929857 13.017301 0.000000 10 C 3.206520 2.955255 4.401990 10.345382 0.000000 11 C 2.479903 4.452432 5.824901 10.010622 1.553471 12 C 3.579189 2.420420 3.594076 10.434344 1.543458 13 C 4.636371 3.280803 4.147250 11.761397 1.526422 14 C 2.980832 5.377156 6.881309 10.012626 2.539449 15 C 1.295314 4.924711 6.456571 8.845567 2.526196 16 C 5.505588 4.074084 4.245919 12.878064 2.557919 17 C 5.434308 3.597802 4.517250 12.114590 2.540626 18 C 1.375832 6.065490 7.817639 6.845012 4.390076 19 C 6.827083 4.960111 4.705837 14.160840 3.846155 20 C 6.769092 4.564900 4.953094 13.458426 3.829779 21 C 6.084204 2.197318 1.321158 12.486463 3.520828 22 C 2.309396 6.452804 7.903250 7.752072 4.739281 23 C 7.345305 5.140049 5.021085 14.398215 4.310249 24 C 2.448620 6.839897 8.752392 5.378741 5.506462 25 C 6.510255 1.320293 1.352130 12.080394 4.057653 26 C 3.734683 7.966514 9.785628 4.820146 6.773440 27 C 2.820812 6.752753 8.847847 4.820413 5.596285 28 C 4.865488 8.866572 10.774183 3.501954 7.878166 29 C 4.202281 7.789549 9.926901 3.501660 6.887913 30 C 5.056263 8.790813 10.842811 2.586243 7.931870 31 C 6.448704 9.944515 12.022142 1.159586 9.251738 32 H 3.318628 4.916728 5.905590 10.905240 2.132783 33 H 3.019199 2.715385 4.195970 9.467212 2.150701 34 H 3.978916 3.295434 3.911176 11.036093 2.194125 35 H 2.728368 5.317763 7.084793 9.208602 2.809903 36 H 4.013544 5.452109 6.765649 10.960570 2.750909 37 H 3.219021 6.383897 7.831047 10.050931 3.485432 38 H 3.790815 2.022645 4.123560 9.719094 1.926989 39 H 5.191963 3.546483 4.890344 11.396062 2.708411 40 H 7.568956 5.763626 5.188136 15.011842 4.704352 41 H 7.498667 5.171944 5.591857 13.846728 4.699460 42 H 6.387768 3.221642 2.148695 13.043434 3.915943 43 H 3.348770 7.282126 8.627440 7.722168 5.747020 44 H 7.240200 2.096561 2.144317 12.328433 4.891199 45 H 4.095044 8.302615 9.955747 5.620065 7.044252 46 H 2.439312 6.070837 8.223606 5.636788 4.841473 47 H 5.828650 9.780399 11.619095 3.483949 8.844186 48 H 4.828814 7.990505 10.192995 3.483507 7.232087 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524377 0.000000 14 C 1.526015 3.890906 3.053861 0.000000 15 C 1.500173 2.876682 3.848340 2.482303 0.000000 16 C 3.166208 3.065172 1.390071 3.838181 4.484125 17 C 3.538684 3.648947 1.392209 3.573295 4.871563 18 C 3.660040 4.401543 5.861306 4.259334 2.213818 19 C 4.436958 4.368954 2.443201 4.849389 5.816470 20 C 4.712740 4.803813 2.431764 4.633090 6.126480 21 C 4.793299 2.523224 3.432247 5.994415 5.377196 22 C 3.901908 4.474043 6.137318 4.769767 2.429245 23 C 5.049991 5.066192 2.783843 5.155504 6.497267 24 C 4.920035 5.545532 6.994404 5.290144 3.574140 25 C 5.581892 3.464105 3.998205 6.491666 6.157275 26 C 6.148229 6.642077 8.275879 6.582611 4.716053 27 C 5.194220 5.858424 7.019221 5.293073 4.109439 28 C 7.334993 7.787920 9.378133 7.641123 5.960171 29 C 6.552635 7.128960 8.285243 6.557582 5.491146 30 C 7.512740 8.005053 9.386616 7.634147 6.288139 31 C 8.884454 9.334691 10.684533 8.932023 7.696549 32 H 1.090399 2.801874 2.632339 2.152491 2.108865 33 H 2.847038 1.088493 3.444000 4.169693 2.625816 34 H 2.715829 1.085470 2.893232 4.193722 3.015684 35 H 2.153325 4.161710 3.516788 1.086999 2.720665 36 H 2.163783 4.222155 2.678451 1.088682 3.432408 37 H 2.157582 4.687469 3.994209 1.088447 2.727140 38 H 3.217930 2.428215 2.676501 3.756509 3.736834 39 H 3.718753 3.897128 2.125242 3.561661 4.885983 40 H 5.153795 5.039874 3.415774 5.639955 6.466159 41 H 5.587942 5.716719 3.414003 5.323913 6.974932 42 H 4.944823 2.859055 3.758603 6.230483 5.517239 43 H 4.933333 5.330099 7.130680 5.814606 3.485154 44 H 6.436050 4.443752 4.779770 7.212173 7.011275 45 H 6.334670 6.772659 8.533184 6.911532 4.843302 46 H 4.540588 5.304134 6.188346 4.506050 3.702657 47 H 8.272257 8.666182 10.353228 8.624331 6.853510 48 H 7.012700 7.594290 8.542606 6.864618 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619222 6.743742 0.000000 19 C 1.380356 2.780337 7.973497 0.000000 20 C 2.749484 1.388180 8.081502 2.420999 0.000000 21 C 3.411190 4.181952 6.837504 4.138589 4.803790 22 C 6.632009 7.218702 1.368586 7.986013 8.492539 23 C 2.357765 2.379759 8.595508 1.383266 1.382079 24 C 7.888514 7.715626 1.466493 9.231799 9.083899 25 C 4.525967 4.134921 7.348162 5.119654 4.765477 26 C 9.090198 9.062555 2.502832 10.451139 10.430092 27 C 8.093187 7.501539 2.474532 9.380402 8.865629 28 C 10.282696 10.052189 3.768504 11.633550 11.429610 29 C 9.409124 8.664360 3.750664 10.677797 10.015446 30 C 10.430351 9.878537 4.258801 11.741211 11.246257 31 C 11.773301 11.093274 5.685438 13.068111 12.448816 32 H 2.762547 3.831388 4.305309 3.980936 4.797680 33 H 4.117856 4.453411 3.632053 5.440120 5.703946 34 H 2.948166 4.200639 4.652276 4.234414 5.202569 35 H 4.557067 3.782173 4.045580 5.572159 4.940085 36 H 3.380197 2.937137 5.318558 4.155143 3.786874 37 H 4.559444 4.569077 4.300675 5.512991 5.517437 38 H 3.949050 2.841757 4.896183 4.994370 4.150332 39 H 3.343374 1.079620 6.517728 3.859914 2.142392 40 H 2.146494 3.859172 8.638281 1.078888 3.402966 41 H 3.828962 2.159402 8.837532 3.391557 1.079593 42 H 3.353962 4.695472 7.066815 4.018117 5.210574 43 H 7.544373 8.250331 2.210335 8.890071 9.512598 44 H 5.393443 4.647769 8.085994 5.858493 5.159868 45 H 9.205909 9.448167 2.733119 10.573906 10.793907 46 H 7.340236 6.554592 2.660498 8.578737 7.902898 47 H 11.206787 11.074423 4.640827 12.568419 12.452204 48 H 9.752113 8.752586 4.615231 10.962323 10.065352 21 22 23 24 25 21 C 0.000000 22 C 6.794861 0.000000 23 C 4.761386 8.801252 0.000000 24 C 7.897775 2.531738 9.738490 0.000000 25 C 2.087250 7.657512 5.201908 8.123959 0.000000 26 C 8.912069 3.017551 11.033368 1.399133 9.211136 27 C 8.144888 3.765026 9.693219 1.398743 8.035658 28 C 9.995962 4.397303 12.130003 2.417581 10.092696 29 C 9.316069 4.943855 10.919513 2.418359 9.028097 30 C 10.183305 5.202022 12.082842 2.792499 10.012924 31 C 11.438808 6.605202 13.347844 4.219156 11.126577 32 H 4.767293 4.221141 4.829883 5.677534 5.908267 33 H 3.238138 3.781266 6.088226 4.663627 3.880105 34 H 2.642263 4.407057 5.187301 5.938922 4.126775 35 H 6.316346 4.846948 5.700833 4.826865 6.494385 36 H 5.972317 5.788622 4.296133 6.344573 6.424867 37 H 6.863764 4.692656 5.909352 5.329409 7.510091 38 H 3.744350 5.590706 5.039708 5.600781 3.221232 39 H 4.667679 7.183075 3.362910 7.319394 4.212397 40 H 4.590468 8.503295 2.156441 9.960136 5.817973 41 H 5.634717 9.354093 2.137071 9.741047 5.273022 42 H 1.077113 6.822949 4.896162 8.239834 3.143660 43 H 7.510844 1.076284 9.768632 2.937797 8.441403 44 H 3.128142 8.504641 5.726861 8.733911 1.077067 45 H 8.999099 2.718875 11.276380 2.156665 9.516290 46 H 7.570026 4.027602 8.793634 2.139527 7.359039 47 H 10.826043 5.055030 13.115510 3.397024 10.980445 48 H 9.691006 5.882259 11.071087 3.398115 9.190988 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798885 6.118554 8.060096 7.492983 8.367610 33 H 5.703069 5.019622 6.813423 6.250781 7.054048 34 H 6.926602 6.458947 8.164657 7.770957 8.541808 35 H 6.179480 4.575997 7.105032 5.757858 6.928352 36 H 7.654744 6.269167 8.695738 7.498854 8.631313 37 H 6.517824 5.458020 7.591105 6.698806 7.673516 38 H 6.893548 5.307901 7.760136 6.386413 7.542550 39 H 8.694926 6.927771 9.576776 7.998587 9.270921 40 H 11.122743 10.214132 12.353521 11.538815 12.548577 41 H 11.112797 9.389690 12.037524 10.459800 11.744330 42 H 9.189211 8.640776 10.351917 9.866996 10.664794 43 H 2.907820 4.307815 4.240813 5.305469 5.281129 44 H 9.823872 8.506270 10.604142 9.391137 10.408804 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764338 0.000000 33 H 8.372424 3.318442 0.000000 34 H 9.911886 2.561011 1.772582 0.000000 35 H 8.163799 3.051389 4.246997 4.686944 0.000000 36 H 9.900547 2.502252 4.720191 4.512595 1.770709 37 H 8.970809 2.478027 4.895069 4.821553 1.768281 38 H 8.715587 4.021782 2.545517 3.482428 3.454950 39 H 10.417539 4.279227 4.488032 4.651779 3.449026 40 H 13.901908 4.516219 6.118421 4.701562 6.455054 41 H 12.882409 5.766759 6.551512 6.203970 5.486513 42 H 11.966238 4.685980 3.630050 2.540459 6.708429 43 H 6.613989 5.154436 4.596479 5.166912 5.905080 44 H 11.435268 6.842524 4.767328 5.174757 7.103099 45 H 4.570224 6.834376 5.857759 6.893470 6.666064 46 H 4.584428 5.546680 4.583434 6.002978 3.685511 47 H 2.667837 8.937477 7.673734 8.976904 8.132718 48 H 2.667356 8.015639 6.771215 8.334105 5.953146 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935834 4.793016 0.000000 39 H 3.063031 4.609924 2.380270 0.000000 40 H 4.976325 6.180864 5.966171 4.938723 0.000000 41 H 4.437161 6.202120 4.704957 2.493162 4.286208 42 H 6.206773 6.988925 4.556944 5.337457 4.234656 43 H 6.830255 5.665624 6.565815 8.234520 9.341567 44 H 7.102229 8.264602 3.738046 4.568007 6.585560 45 H 7.990446 6.770998 7.381308 9.192133 11.158482 46 H 5.410910 4.801480 4.454201 5.926738 9.462287 47 H 9.691116 8.522448 8.767283 10.624999 13.251762 48 H 7.718601 7.074475 6.512879 7.983314 11.879005 41 42 43 44 45 41 H 0.000000 42 H 6.127742 0.000000 43 H 10.392972 7.469442 0.000000 44 H 5.467076 4.156406 9.292224 0.000000 45 H 11.550014 9.157033 2.243613 10.206092 0.000000 46 H 8.379806 8.124988 4.776833 7.802311 4.282164 47 H 13.082065 11.137192 4.688180 11.499447 2.448148 48 H 10.403690 10.326834 6.323736 9.446173 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901105 0.0620180 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3307138677 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2908983837 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3399 2651. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 228. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3324 2917. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000652 -0.000003299 -0.000002032 2 9 0.000000357 -0.000003283 -0.000000896 3 9 0.000000137 0.000000047 -0.000000506 4 8 -0.000000218 0.000001337 0.000000612 5 7 -0.000000442 -0.000001634 0.000002875 6 7 0.000000436 0.000000178 -0.000001445 7 7 -0.000000919 -0.000000348 0.000003902 8 7 -0.000000959 -0.000002069 0.000005052 9 7 -0.000000368 0.000004836 0.000000358 10 6 0.000000077 -0.000000252 -0.000000018 11 6 0.000000378 -0.000000638 -0.000001898 12 6 -0.000000199 -0.000001655 0.000001412 13 6 0.000000038 -0.000000209 -0.000000117 14 6 0.000000577 0.000000966 -0.000003086 15 6 0.000000435 -0.000001014 -0.000001632 16 6 0.000000142 -0.000001767 -0.000000434 17 6 -0.000000116 0.000001408 0.000000125 18 6 0.000000174 -0.000000655 -0.000001346 19 6 0.000000375 -0.000001648 -0.000000650 20 6 -0.000000148 0.000001509 0.000000020 21 6 -0.000000572 -0.000002960 0.000003700 22 6 0.000000581 -0.000002527 -0.000001640 23 6 0.000000053 -0.000000014 -0.000000459 24 6 0.000000215 0.000000486 -0.000000948 25 6 -0.000001010 -0.000000511 0.000005269 26 6 0.000000249 -0.000000239 -0.000001005 27 6 -0.000000005 0.000002309 -0.000000622 28 6 0.000000103 0.000000893 -0.000000696 29 6 -0.000000133 0.000003438 -0.000000227 30 6 -0.000000128 0.000002744 -0.000000296 31 6 -0.000000394 0.000003733 0.000000151 32 1 0.000000587 -0.000001792 -0.000002373 33 1 -0.000000244 -0.000001633 0.000001662 34 1 0.000000042 -0.000003168 0.000000783 35 1 0.000000422 0.000002226 -0.000002607 36 1 0.000000598 0.000001349 -0.000003176 37 1 0.000000892 0.000000738 -0.000004411 38 1 -0.000000525 0.000001415 0.000001910 39 1 -0.000000267 0.000002610 0.000000463 40 1 0.000000394 -0.000002877 -0.000001029 41 1 -0.000000227 0.000002783 0.000000229 42 1 -0.000000380 -0.000004196 0.000003082 43 1 0.000000583 -0.000003441 -0.000001708 44 1 -0.000001348 0.000000444 0.000006187 45 1 0.000000397 -0.000001638 -0.000001357 46 1 -0.000000074 0.000002847 -0.000000552 47 1 0.000000125 0.000000331 -0.000000712 48 1 -0.000000342 0.000004842 0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006187 RMS 0.000001817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000035 Search for a local minimum. Step number 142 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= -3.27D-11 DEPred=-1.12D-11 R= 2.93D+00 Trust test= 2.93D+00 RLast= 9.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-2.41888638D-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= 1.41320464D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002907 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 -0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 -0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 -0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 -0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 -0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 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D103 0.00222 0.00000 0.00000 -0.00000 -0.00000 0.00222 D104 -3.13416 -0.00000 0.00000 -0.00000 -0.00000 -3.13416 D105 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D106 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D107 -0.00138 -0.00000 0.00000 0.00000 0.00000 -0.00138 D108 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D109 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 D110 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D111 3.13478 0.00000 0.00000 0.00000 0.00000 3.13478 D112 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D113 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D114 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D115 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00025 -0.00000 0.00000 0.00000 0.00000 0.00025 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D120 -0.00116 -0.00000 0.00000 0.00000 0.00000 -0.00116 D121 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.133938D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747126 -1.563793 2.599341 2 9 0 -3.557636 -0.956612 1.729434 3 9 0 -6.923138 -0.957268 -1.513384 4 8 0 -0.782907 0.324083 -1.209773 5 7 0 -2.191436 1.985873 0.816339 6 7 0 1.565465 -1.040963 0.233164 7 7 0 -1.983727 2.729466 -0.291370 8 7 0 -3.807486 3.454278 0.812072 9 7 0 8.668233 0.759176 -1.745491 10 6 0 -1.504158 -0.181157 -0.113057 11 6 0 -0.862873 -1.542500 0.272648 12 6 0 -1.381591 0.814052 1.060315 13 6 0 -2.968664 -0.393864 -0.487144 14 6 0 -0.774672 -2.470215 -0.935776 15 6 0 0.493706 -1.360432 0.886702 16 6 0 -3.929639 -0.773776 0.442635 17 6 0 -3.407242 -0.212311 -1.795936 18 6 0 2.658685 -0.932248 1.061394 19 6 0 -5.260513 -0.969846 0.133260 20 6 0 -4.733921 -0.398503 -2.159664 21 6 0 -3.287247 2.421196 1.450471 22 6 0 2.399399 -1.179329 2.382285 23 6 0 -5.637032 -0.774491 -1.183362 24 6 0 3.956219 -0.572928 0.480104 25 6 0 -2.977913 3.597058 -0.246077 26 6 0 5.120882 -0.526488 1.254039 27 6 0 4.038280 -0.268075 -0.882545 28 6 0 6.333155 -0.183555 0.688097 29 6 0 5.245836 0.075471 -1.460238 30 6 0 6.401975 0.119888 -0.675893 31 6 0 7.652162 0.472734 -1.265710 32 1 0 -1.515930 -1.984391 1.025787 33 1 0 -0.339397 1.116151 1.146243 34 1 0 -1.705972 0.376727 1.999340 35 1 0 -0.102077 -2.047192 -1.677554 36 1 0 -1.756509 -2.606814 -1.385849 37 1 0 -0.393725 -3.443809 -0.632937 38 1 0 -1.027714 1.259994 -1.300224 39 1 0 -2.679618 0.076290 -2.539475 40 1 0 -5.971671 -1.260256 0.890832 41 1 0 -5.066812 -0.256790 -3.176829 42 1 0 -3.654516 1.967370 2.355638 43 1 0 3.074136 -1.158239 3.220540 44 1 0 -3.100051 4.356494 -1.000009 45 1 0 5.085373 -0.764320 2.307557 46 1 0 3.139043 -0.303996 -1.478843 47 1 0 7.227465 -0.151329 1.293105 48 1 0 5.300244 0.310006 -2.513423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433552 0.000000 3 F 8.724411 4.673594 0.000000 4 O 4.518233 4.240075 6.279847 0.000000 5 N 4.941090 3.370233 6.039760 2.975001 0.000000 6 N 2.557699 5.337799 8.666823 3.075754 4.859643 7 N 5.851995 4.488654 6.283559 2.841004 1.350219 8 N 7.008556 4.512198 5.880202 4.799381 2.183541 9 N 9.328327 12.825400 15.687285 9.476304 11.224979 10 C 3.786432 2.865812 5.650541 1.406505 2.456043 11 C 2.829497 3.118852 6.345016 2.384973 3.809212 12 C 3.543189 2.884119 6.361623 2.398289 1.445177 13 C 4.970133 2.361524 4.124132 2.411467 2.822463 14 C 3.954052 4.139955 6.358166 2.807712 4.993381 15 C 1.743189 4.157720 7.805930 2.977002 4.291002 16 C 5.210340 1.351913 3.580603 3.719902 3.282784 17 C 6.197075 3.606222 3.605042 2.741977 3.624110 18 C 2.533413 6.252160 9.921766 4.310582 5.665611 19 C 6.521201 2.334039 2.340068 4.850459 4.315334 20 C 7.351729 4.101246 2.350015 4.127340 4.583238 21 C 5.785863 3.400077 5.780845 4.212660 1.338818 22 C 1.710243 5.996839 10.106199 5.028936 5.791931 23 C 7.462527 3.583495 1.340296 4.976956 4.846704 24 C 3.971303 7.626667 11.067164 5.110736 6.667396 25 C 6.971851 4.997463 6.157334 4.056986 2.084032 26 C 4.692076 8.702165 12.365380 6.453570 7.744258 27 C 4.963276 8.061914 11.001166 4.868426 6.839287 28 C 6.063136 9.975457 13.460106 7.382272 8.797244 29 C 6.277400 9.420208 12.212834 6.039063 8.009085 30 C 6.748278 10.302344 13.394787 7.207583 8.919381 31 C 8.171021 11.690744 14.647376 8.436564 10.174524 32 H 2.788261 2.391654 6.061375 3.296074 4.032763 33 H 3.236376 3.872146 7.397184 2.524854 2.072510 34 H 3.184856 2.297673 6.429433 3.339645 2.055364 35 H 4.387101 4.973713 6.909541 2.511034 5.181750 36 H 4.820562 3.958814 5.425065 3.093389 5.111904 37 H 3.909428 4.666613 7.042110 3.831607 5.900306 38 H 5.131320 4.526884 6.302200 0.971618 2.522100 39 H 6.390609 4.478994 4.486488 2.329597 3.891827 40 H 6.939263 2.573523 2.603334 5.817727 4.983281 41 H 8.299053 5.180616 2.589144 4.749585 5.407653 42 H 5.648271 2.991854 5.848653 4.864020 2.123768 43 H 2.442404 6.800327 11.063269 6.058195 6.587251 44 H 7.925017 5.990688 6.566248 4.655480 3.121625 45 H 4.420937 8.664456 12.603221 6.927694 7.920811 46 H 4.892846 7.454157 10.083425 3.981027 6.239020 47 H 6.759889 10.823921 14.448720 8.405741 9.670090 48 H 7.098054 9.902939 12.329523 6.221288 8.367862 6 7 8 9 10 6 N 0.000000 7 N 5.204616 0.000000 8 N 7.029291 2.251452 0.000000 9 N 7.589789 10.929810 13.017229 0.000000 10 C 3.206512 2.955251 4.401997 10.345366 0.000000 11 C 2.479904 4.452429 5.824905 10.010623 1.553470 12 C 3.579161 2.420420 3.594076 10.434295 1.543458 13 C 4.636367 3.280795 4.147262 11.761390 1.526422 14 C 2.980842 5.377152 6.881320 10.012645 2.539450 15 C 1.295314 4.924713 6.456567 8.845567 2.526197 16 C 5.505582 4.074070 4.245921 12.878052 2.557920 17 C 5.434309 3.597801 4.517276 12.114595 2.540626 18 C 1.375832 6.065485 7.817617 6.845012 4.390072 19 C 6.827079 4.960096 4.705842 14.160833 3.846155 20 C 6.769094 4.564897 4.953122 13.458435 3.829779 21 C 6.084176 2.197318 1.321159 12.486392 3.520834 22 C 2.309396 6.452821 7.903247 7.752071 4.739286 23 C 7.345305 5.140039 5.021104 14.398219 4.310249 24 C 2.448620 6.839878 8.752354 5.378741 5.506454 25 C 6.510238 1.320293 1.352130 12.080337 4.057654 26 C 3.734684 7.966492 9.785581 4.820146 6.773430 27 C 2.820812 6.752726 8.847807 4.820413 5.596274 28 C 4.865489 8.866542 10.774126 3.501954 7.878154 29 C 4.202281 7.789513 9.926851 3.501660 6.887900 30 C 5.056263 8.790777 10.842753 2.586243 7.931857 31 C 6.448704 9.944472 12.022076 1.159586 9.251723 32 H 3.318630 4.916726 5.905593 10.905243 2.132782 33 H 3.019165 2.715389 4.195968 9.467152 2.150700 34 H 3.978884 3.295434 3.911175 11.036039 2.194125 35 H 2.728376 5.317761 7.084805 9.208618 2.809905 36 H 4.013552 5.452100 6.765663 10.960587 2.750907 37 H 3.219041 6.383894 7.831055 10.050967 3.485432 38 H 3.790812 2.022646 4.123568 9.719077 1.926988 39 H 5.191966 3.546489 4.890374 11.396072 2.708411 40 H 7.568952 5.763609 5.188134 15.011832 4.704352 41 H 7.498671 5.171945 5.591892 13.846745 4.699460 42 H 6.387736 3.221642 2.148695 13.043356 3.915950 43 H 3.348770 7.282152 8.627442 7.722167 5.747028 44 H 7.240186 2.096561 2.144317 12.328380 4.891199 45 H 4.095045 8.302598 9.955701 5.620064 7.044244 46 H 2.439311 6.070812 8.223575 5.636787 4.841464 47 H 5.828651 9.780368 11.619034 3.483949 8.844174 48 H 4.828813 7.990466 10.192944 3.483507 7.232073 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053868 0.000000 15 C 1.500173 2.876675 3.848339 2.482303 0.000000 16 C 3.166210 3.065171 1.390071 3.838195 4.484122 17 C 3.538679 3.648951 1.392209 3.573294 4.871563 18 C 3.660041 4.401522 5.861303 4.259339 2.213818 19 C 4.436959 4.368954 2.443201 4.849404 5.816466 20 C 4.712736 4.803818 2.431764 4.633093 6.126479 21 C 4.793302 2.523224 3.432261 5.994424 5.377188 22 C 3.901907 4.474043 6.137318 4.769763 2.429245 23 C 5.049989 5.066194 2.783843 5.155514 6.497264 24 C 4.920036 5.545500 6.994400 5.290155 3.574140 25 C 5.581893 3.464106 3.998207 6.491669 6.157275 26 C 6.148230 6.642043 8.275872 6.582623 4.716053 27 C 5.194221 5.858388 7.019219 5.293087 4.109439 28 C 7.334994 7.787880 9.378126 7.641137 5.960171 29 C 6.552637 7.128918 8.285239 6.557598 5.491146 30 C 7.512741 8.005010 9.386610 7.634163 6.288139 31 C 8.884455 9.334644 10.684526 8.932040 7.696549 32 H 1.090399 2.801878 2.632332 2.152491 2.108864 33 H 2.847038 1.088493 3.444001 4.169687 2.625812 34 H 2.715827 1.085470 2.893235 4.193722 3.015670 35 H 2.153325 4.161706 3.516801 1.086999 2.720663 36 H 2.163783 4.222156 2.678458 1.088682 3.432408 37 H 2.157582 4.687468 3.994212 1.088447 2.727141 38 H 3.217930 2.428217 2.676497 3.756503 3.736844 39 H 3.718747 3.897134 2.125242 3.561651 4.885985 40 H 5.153798 5.039872 3.415774 5.639973 6.466155 41 H 5.587937 5.716724 3.414003 5.323912 6.974932 42 H 4.944827 2.859055 3.758621 6.230496 5.517227 43 H 4.933332 5.330104 7.130682 5.814600 3.485154 44 H 6.436051 4.443752 4.779769 7.212175 7.011278 45 H 6.334671 6.772629 8.533177 6.911543 4.843303 46 H 4.540589 5.304101 6.188346 4.506062 3.702657 47 H 8.272259 8.666141 10.353220 8.624346 6.853510 48 H 7.012702 7.594247 8.542604 6.864635 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619213 6.743746 0.000000 19 C 1.380356 2.780337 7.973490 0.000000 20 C 2.749484 1.388180 8.081505 2.420999 0.000000 21 C 3.411195 4.181976 6.837475 4.138598 4.803816 22 C 6.632001 7.218707 1.368586 7.986004 8.492540 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888504 7.715630 1.466494 9.231793 9.083905 25 C 4.525959 4.134934 7.348152 5.119646 4.765489 26 C 9.090185 9.062557 2.502832 10.451128 10.430095 27 C 8.093181 7.501546 2.474532 9.380400 8.865639 28 C 10.282682 10.052192 3.768504 11.633539 11.429615 29 C 9.409117 8.664367 3.750664 10.677795 10.015458 30 C 10.430340 9.878542 4.258801 11.741205 11.246265 31 C 11.773290 11.093279 5.685438 13.068104 12.448825 32 H 2.762544 3.831376 4.305309 3.980931 4.797667 33 H 4.117855 4.453414 3.632029 5.440120 5.703949 34 H 2.948167 4.200643 4.652245 4.234416 5.202574 35 H 4.557085 3.782184 4.045583 5.572180 4.940099 36 H 3.380219 2.937130 5.318562 4.155166 3.786874 37 H 4.559454 4.569073 4.300686 5.513001 5.517435 38 H 3.949045 2.841755 4.896192 4.994363 4.150328 39 H 3.343374 1.079620 6.517736 3.859914 2.142392 40 H 2.146494 3.859172 8.638271 1.078888 3.402966 41 H 3.828963 2.159402 8.837538 3.391557 1.079593 42 H 3.353977 4.695500 7.066778 4.018138 5.210607 43 H 7.544364 8.250337 2.210335 8.890060 9.512600 44 H 5.393432 4.647778 8.085989 5.858480 5.159876 45 H 9.205893 9.448168 2.733119 10.573891 10.793907 46 H 7.340235 6.554602 2.660498 8.578740 7.902912 47 H 11.206771 11.074425 4.640828 12.568406 12.452207 48 H 9.752108 8.752595 4.615231 10.962325 10.065366 21 22 23 24 25 21 C 0.000000 22 C 6.794851 0.000000 23 C 4.761406 8.801247 0.000000 24 C 7.897733 2.531738 9.738490 0.000000 25 C 2.087250 7.657523 5.201909 8.123934 0.000000 26 C 8.912018 3.017550 11.033365 1.399133 9.211105 27 C 8.144844 3.765027 9.693225 1.398743 8.035628 28 C 9.995903 4.397303 12.130001 2.417581 10.092656 29 C 9.316016 4.943855 10.919519 2.418359 9.028057 30 C 10.183244 5.202022 12.082844 2.792499 10.012880 31 C 11.438742 6.605202 13.347847 4.219156 11.126525 32 H 4.767297 4.221139 4.829873 5.677536 5.908266 33 H 3.238134 3.781274 6.088228 4.663587 3.880106 34 H 2.642261 4.407043 5.187305 5.938882 4.126775 35 H 6.316355 4.846943 5.700852 4.826874 6.494392 36 H 5.972333 5.788619 4.296146 6.344582 6.424869 37 H 6.863771 4.692651 5.909356 5.329430 7.510093 38 H 3.744357 5.590731 5.039702 5.600782 3.221238 39 H 4.667705 7.183085 3.362910 7.319404 4.212418 40 H 4.590471 8.503282 2.156440 9.960126 5.817960 41 H 5.634746 9.354097 2.137071 9.741056 5.273040 42 H 1.077113 6.822926 4.896192 8.239783 3.143660 43 H 7.510838 1.076284 9.768626 2.937796 8.441421 44 H 3.128142 8.504658 5.726857 8.733893 1.077067 45 H 8.999048 2.718874 11.276373 2.156665 9.516263 46 H 7.569991 4.027603 8.793643 2.139527 7.359014 47 H 10.825979 5.055029 13.115506 3.397024 10.980402 48 H 9.690954 5.882260 11.071097 3.398115 9.190945 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798887 6.118556 8.060098 7.492985 8.367612 33 H 5.703028 5.019574 6.813375 6.250727 7.053993 34 H 6.926558 6.458906 8.164608 7.770911 8.541759 35 H 6.179489 4.576009 7.105044 5.757873 6.928366 36 H 7.654755 6.269178 8.695751 7.498867 8.631327 37 H 6.517847 5.458046 7.591132 6.698836 7.673547 38 H 6.893548 5.307895 7.760131 6.386401 7.542540 39 H 8.694935 6.927782 9.576785 7.998598 9.270932 40 H 11.122728 10.214129 12.353507 11.538811 12.548568 41 H 11.112805 9.389706 12.037535 10.459818 11.744345 42 H 9.189149 8.640727 10.351847 9.866937 10.664726 43 H 2.907818 4.307815 4.240811 5.305469 5.281128 44 H 9.823848 8.506245 10.604109 9.391102 10.408765 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372367 3.318449 0.000000 34 H 9.911833 2.561016 1.772582 0.000000 35 H 8.163815 3.051389 4.246986 4.686941 0.000000 36 H 9.900562 2.502254 4.720187 4.512602 1.770709 37 H 8.970842 2.478025 4.895066 4.821553 1.768282 38 H 8.715573 4.021781 2.545520 3.482430 3.454948 39 H 10.417549 4.279214 4.488036 4.651784 3.449029 40 H 13.901898 4.516217 6.118419 4.701563 6.455076 41 H 12.882425 5.766745 6.551516 6.203976 5.486525 42 H 11.966163 4.685987 3.630044 2.540457 6.708440 43 H 6.613988 5.154433 4.596495 5.166902 5.905074 44 H 11.435221 6.842522 4.767330 5.174756 7.103106 45 H 4.570224 6.834378 5.857726 6.893428 6.666072 46 H 4.584428 5.546682 4.583388 6.002942 3.685523 47 H 2.667837 8.937479 7.673688 8.976854 8.132730 48 H 2.667356 8.015641 6.771159 8.334060 5.953162 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935820 4.793014 0.000000 39 H 3.063010 4.609912 2.380271 0.000000 40 H 4.976353 6.180879 5.966164 4.938723 0.000000 41 H 4.437153 6.202114 4.704954 2.493162 4.286208 42 H 6.206796 6.988934 4.556951 5.337485 4.234671 43 H 6.830250 5.665614 6.565846 8.234532 9.341551 44 H 7.102227 8.264603 3.738050 4.568026 6.585542 45 H 7.990456 6.771018 7.381312 9.192140 11.158463 46 H 5.410919 4.801503 4.454193 5.926751 9.462289 47 H 9.691129 8.522476 8.767278 10.625007 13.251745 48 H 7.718615 7.074506 6.512863 7.983327 11.879005 41 42 43 44 45 41 H 0.000000 42 H 6.127778 0.000000 43 H 10.392977 7.469421 0.000000 44 H 5.467090 4.156406 9.292249 0.000000 45 H 11.550019 9.156970 2.243610 10.206072 0.000000 46 H 8.379823 8.124949 4.776834 7.802291 4.282164 47 H 13.082075 11.137117 4.688178 11.499410 2.448148 48 H 10.403712 10.326778 6.323736 9.446134 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901100 0.0620183 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3311052740 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2912898055 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3322. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 3306 2786. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3322. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 3314 2778. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 3 cycles NFock= 3 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 0.000000666 -0.000003196 -0.000002110 2 9 0.000000432 -0.000003352 -0.000000772 3 9 0.000000030 0.000000035 -0.000000571 4 8 -0.000000256 0.000001439 0.000000670 5 7 -0.000000666 -0.000001793 0.000003153 6 7 -0.000000018 0.000000024 -0.000001391 7 7 -0.000000673 -0.000000119 0.000004123 8 7 -0.000000963 -0.000002262 0.000005102 9 7 -0.000000369 0.000004727 0.000000366 10 6 -0.000000107 -0.000000349 0.000000116 11 6 0.000000532 -0.000000619 -0.000001769 12 6 -0.000000154 -0.000001890 0.000001261 13 6 -0.000000015 -0.000000217 -0.000000164 14 6 0.000000583 0.000001097 -0.000003060 15 6 0.000000369 -0.000001053 -0.000001784 16 6 0.000000367 -0.000001620 -0.000000816 17 6 -0.000000030 0.000001424 0.000000331 18 6 0.000000523 -0.000000669 -0.000001310 19 6 0.000000205 -0.000001707 -0.000000685 20 6 -0.000000072 0.000001551 -0.000000024 21 6 -0.000000433 -0.000002882 0.000003495 22 6 0.000000426 -0.000002488 -0.000001535 23 6 0.000000127 -0.000000056 -0.000000292 24 6 0.000000165 0.000000473 -0.000001074 25 6 -0.000001198 -0.000000433 0.000005041 26 6 0.000000339 -0.000000180 -0.000001006 27 6 -0.000000011 0.000002337 -0.000000631 28 6 0.000000122 0.000000894 -0.000000858 29 6 -0.000000059 0.000003439 -0.000000145 30 6 -0.000000036 0.000002688 -0.000000269 31 6 -0.000000484 0.000003871 0.000000169 32 1 0.000000688 -0.000001807 -0.000002413 33 1 -0.000000273 -0.000001629 0.000001637 34 1 0.000000068 -0.000003097 0.000000738 35 1 0.000000379 0.000002163 -0.000002573 36 1 0.000000598 0.000001329 -0.000003194 37 1 0.000000896 0.000000711 -0.000004438 38 1 -0.000000454 0.000001448 0.000001865 39 1 -0.000000305 0.000002622 0.000000470 40 1 0.000000413 -0.000002899 -0.000001019 41 1 -0.000000255 0.000002797 0.000000223 42 1 -0.000000372 -0.000004147 0.000003032 43 1 0.000000618 -0.000003408 -0.000001644 44 1 -0.000001356 0.000000467 0.000006210 45 1 0.000000376 -0.000001658 -0.000001286 46 1 -0.000000091 0.000002862 -0.000000548 47 1 0.000000085 0.000000301 -0.000000714 48 1 -0.000000355 0.000004831 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006210 RMS 0.000001819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000056 Search for a local minimum. Step number 143 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= -2.27D-12 DEPred=-1.13D-11 R= 2.01D-01 Trust test= 2.01D-01 RLast= 8.80D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18208 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-5.24051092D-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= 1.41320466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004208 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55475 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 -0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 -0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 -0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 -0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 -0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 -0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 -0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 -0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 -0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 0.00000 0.00000 0.00000 0.00000 1.56033 A2 1.86440 0.00000 0.00000 0.00000 0.00000 1.86440 A3 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A4 1.91285 -0.00000 0.00000 -0.00000 -0.00000 1.91285 A5 2.26836 0.00000 0.00000 0.00000 0.00000 2.26836 A6 1.95327 0.00000 0.00000 0.00000 0.00000 1.95327 A7 1.79047 0.00000 0.00000 0.00000 0.00000 1.79047 A8 1.79172 0.00000 0.00000 0.00000 0.00000 1.79172 A9 1.87204 0.00000 0.00000 -0.00000 -0.00000 1.87203 A10 1.89699 -0.00000 0.00000 -0.00000 -0.00000 1.89699 A11 1.92939 0.00000 0.00000 0.00000 0.00000 1.92939 A12 1.92145 0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91219 -0.00000 0.00000 0.00000 0.00000 1.91219 A14 1.93088 -0.00000 0.00000 -0.00000 -0.00000 1.93088 A15 1.93906 0.00000 0.00000 -0.00000 -0.00000 1.93906 A16 1.94827 0.00000 0.00000 -0.00000 -0.00000 1.94826 A17 1.85396 -0.00000 0.00000 0.00000 0.00000 1.85396 A18 1.92373 -0.00000 0.00000 -0.00000 -0.00000 1.92373 A19 1.91261 -0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.88394 0.00000 0.00000 0.00000 0.00000 1.88394 A21 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A22 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A23 1.88101 0.00000 0.00000 0.00000 0.00000 1.88101 A24 1.89125 0.00000 0.00000 0.00000 0.00000 1.89126 A25 1.95427 -0.00000 0.00000 0.00000 0.00000 1.95427 A26 1.90673 -0.00000 0.00000 0.00000 0.00000 1.90673 A27 2.13819 -0.00000 0.00000 -0.00000 -0.00000 2.13819 A28 2.11118 0.00000 0.00000 0.00000 0.00000 2.11118 A29 2.03382 0.00000 0.00000 -0.00000 -0.00000 2.03382 A30 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A31 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 A32 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A33 1.90154 -0.00000 0.00000 0.00000 0.00000 1.90154 A34 1.89801 -0.00000 0.00000 -0.00000 -0.00000 1.89801 A35 1.89487 -0.00000 0.00000 -0.00000 -0.00000 1.89487 A36 1.98688 -0.00000 0.00000 -0.00000 -0.00000 1.98688 A37 2.11701 0.00000 0.00000 0.00000 0.00000 2.11701 A38 2.17928 -0.00000 0.00000 -0.00000 -0.00000 2.17928 A39 2.07532 -0.00000 0.00000 0.00000 0.00000 2.07532 A40 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04814 A41 2.15969 0.00000 0.00000 0.00000 0.00000 2.15969 A42 2.12927 0.00000 0.00000 -0.00000 -0.00000 2.12927 A43 2.06007 0.00000 0.00000 0.00000 0.00000 2.06007 A44 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A45 2.00006 -0.00000 0.00000 -0.00000 -0.00000 2.00006 A46 2.07577 -0.00000 0.00000 -0.00000 -0.00000 2.07577 A47 2.20735 0.00000 0.00000 0.00000 0.00000 2.20735 A48 2.04396 -0.00000 0.00000 -0.00000 -0.00000 2.04396 A49 2.11342 0.00000 0.00000 -0.00000 -0.00000 2.11342 A50 2.12580 0.00000 0.00000 0.00000 0.00000 2.12580 A51 2.06677 -0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12228 0.00000 0.00000 0.00000 0.00000 2.12228 A53 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A54 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A55 2.14138 -0.00000 0.00000 0.00000 0.00000 2.14138 A56 2.21589 -0.00000 0.00000 -0.00000 -0.00000 2.21589 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10740 0.00000 0.00000 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2.09308 0.00000 0.00000 0.00000 0.00000 2.09308 A78 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A79 2.10072 -0.00000 0.00000 -0.00000 -0.00000 2.10072 A80 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A81 2.09381 0.00000 0.00000 -0.00000 -0.00000 2.09381 A82 2.09419 0.00000 0.00000 -0.00000 -0.00000 2.09419 A83 2.09518 -0.00000 0.00000 0.00000 0.00000 2.09518 A84 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 A85 3.14202 0.00000 0.00000 0.00000 0.00000 3.14203 D1 0.00568 -0.00000 0.00000 0.00000 0.00000 0.00568 D2 -3.13061 -0.00000 0.00000 -0.00000 -0.00000 -3.13061 D3 -0.00497 -0.00000 0.00000 -0.00000 -0.00000 -0.00497 D4 3.13808 0.00000 0.00000 -0.00000 -0.00000 3.13808 D5 -2.89022 -0.00000 0.00000 0.00001 0.00001 -2.89021 D6 -0.81325 0.00000 0.00000 0.00001 0.00001 -0.81324 D7 1.30911 0.00000 0.00000 0.00001 0.00001 1.30912 D8 3.02682 -0.00000 0.00000 -0.00001 -0.00001 3.02681 D9 0.01442 -0.00000 0.00000 -0.00000 -0.00000 0.01442 D10 -1.01124 -0.00000 0.00000 -0.00001 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-3.14060 D83 3.13587 -0.00000 0.00000 -0.00000 -0.00000 3.13587 D84 -0.00559 0.00000 0.00000 -0.00000 -0.00000 -0.00559 D85 0.00358 0.00000 0.00000 0.00000 0.00000 0.00358 D86 -3.13963 0.00000 0.00000 0.00000 0.00000 -3.13963 D87 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D88 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D89 -3.07211 0.00000 0.00000 0.00003 0.00003 -3.07208 D90 0.06917 0.00000 0.00000 0.00003 0.00003 0.06921 D91 0.07131 0.00000 0.00000 0.00004 0.00004 0.07134 D92 -3.07059 -0.00000 0.00000 0.00003 0.00003 -3.07056 D93 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D94 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D95 -0.00254 0.00000 0.00000 -0.00000 -0.00000 -0.00254 D96 3.13806 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D98 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D99 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13968 -0.00000 0.00000 -0.00000 -0.00000 -3.13968 D102 0.00713 -0.00000 0.00000 0.00000 0.00000 0.00713 D103 0.00222 -0.00000 0.00000 0.00000 0.00000 0.00222 D104 -3.13416 0.00000 0.00000 0.00000 0.00000 -3.13415 D105 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D106 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D107 -0.00138 0.00000 0.00000 -0.00000 -0.00000 -0.00138 D108 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D109 -0.00167 0.00000 0.00000 -0.00000 -0.00000 -0.00167 D110 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D111 3.13478 -0.00000 0.00000 -0.00000 -0.00000 3.13478 D112 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D113 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D114 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D115 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D120 -0.00116 0.00000 0.00000 -0.00000 -0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.384017D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747135 -1.563717 2.599365 2 9 0 -3.557651 -0.956650 1.729421 3 9 0 -6.923114 -0.957299 -1.513439 4 8 0 -0.782900 0.324115 -1.209735 5 7 0 -2.191475 1.985877 0.816363 6 7 0 1.565474 -1.040954 0.233174 7 7 0 -1.983742 2.729487 -0.291329 8 7 0 -3.807552 3.454252 0.812059 9 7 0 8.668250 0.759088 -1.745539 10 6 0 -1.504160 -0.181140 -0.113033 11 6 0 -0.862865 -1.542480 0.272670 12 6 0 -1.381623 0.814062 1.060346 13 6 0 -2.968659 -0.393860 -0.487142 14 6 0 -0.774659 -2.470192 -0.935756 15 6 0 0.493714 -1.360400 0.886721 16 6 0 -3.929641 -0.773800 0.442620 17 6 0 -3.407224 -0.212291 -1.795935 18 6 0 2.658695 -0.932223 1.061400 19 6 0 -5.260509 -0.969883 0.133226 20 6 0 -4.733896 -0.398493 -2.159683 21 6 0 -3.287315 2.421173 1.450464 22 6 0 2.399409 -1.179267 2.382297 23 6 0 -5.637014 -0.774510 -1.183398 24 6 0 3.956231 -0.572927 0.480098 25 6 0 -2.977947 3.597059 -0.246061 26 6 0 5.120903 -0.526512 1.254022 27 6 0 4.038285 -0.268071 -0.882550 28 6 0 6.333176 -0.183602 0.688068 29 6 0 5.245842 0.075453 -1.460254 30 6 0 6.401989 0.119845 -0.675921 31 6 0 7.652177 0.472668 -1.265748 32 1 0 -1.515917 -1.984377 1.025809 33 1 0 -0.339434 1.116172 1.146294 34 1 0 -1.706014 0.376728 1.999364 35 1 0 -0.102074 -2.047159 -1.677537 36 1 0 -1.756496 -2.606803 -1.385823 37 1 0 -0.393697 -3.443781 -0.632921 38 1 0 -1.027707 1.260028 -1.300179 39 1 0 -2.679595 0.076332 -2.539462 40 1 0 -5.971671 -1.260315 0.890785 41 1 0 -5.066777 -0.256767 -3.176848 42 1 0 -3.654606 1.967330 2.355614 43 1 0 3.074146 -1.158154 3.220553 44 1 0 -3.100074 4.356502 -0.999988 45 1 0 5.085399 -0.764350 2.307539 46 1 0 3.139041 -0.303973 -1.478840 47 1 0 7.227493 -0.151396 1.293068 48 1 0 5.300244 0.309991 -2.513439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433566 0.000000 3 F 8.724427 4.673594 0.000000 4 O 4.518204 4.240076 6.279848 0.000000 5 N 4.941066 3.370249 6.039758 2.974998 0.000000 6 N 2.557699 5.337815 8.666820 3.075753 4.859679 7 N 5.851957 4.488678 6.283577 2.841005 1.350219 8 N 7.008541 4.512212 5.880174 4.799368 2.183541 9 N 9.328327 12.825434 15.687272 9.476314 11.225060 10 C 3.786417 2.865811 5.650541 1.406505 2.456042 11 C 2.829499 3.118844 6.345017 2.384973 3.809213 12 C 3.543165 2.884125 6.361621 2.398288 1.445177 13 C 4.970132 2.361524 4.124132 2.411467 2.822462 14 C 3.954066 4.139930 6.358149 2.807719 4.993379 15 C 1.743190 4.157730 7.805934 2.976989 4.291009 16 C 5.210350 1.351913 3.580603 3.719902 3.282792 17 C 6.197073 3.606222 3.605042 2.741977 3.624099 18 C 2.533414 6.252184 9.921769 4.310571 5.665642 19 C 6.521216 2.334039 2.340068 4.850460 4.315340 20 C 7.351733 4.101246 2.350015 4.127340 4.583228 21 C 5.785854 3.400086 5.780816 4.212648 1.338818 22 C 1.710243 5.996863 10.106210 5.028911 5.791934 23 C 7.462539 3.583495 1.340296 4.976956 4.846702 24 C 3.971304 7.626694 11.067162 5.110732 6.667445 25 C 6.971821 4.997485 6.157335 4.056977 2.084033 26 C 4.692077 8.702201 12.365385 6.453569 7.744321 27 C 4.963276 8.061934 11.001151 4.868425 6.839334 28 C 6.063137 9.975494 13.460107 7.382274 8.797316 29 C 6.277400 9.420230 12.212817 6.039066 8.009143 30 C 6.748278 10.302375 13.394777 7.207587 8.919451 31 C 8.171021 11.690776 14.647364 8.436571 10.174600 32 H 2.788268 2.391646 6.061390 3.296075 4.032761 33 H 3.236333 3.872151 7.397183 2.524855 2.072509 34 H 3.184850 2.297678 6.429428 3.339645 2.055364 35 H 4.387114 4.973689 6.909509 2.511037 5.181748 36 H 4.820573 3.958775 5.425043 3.093409 5.111901 37 H 3.909452 4.666592 7.042101 3.831610 5.900306 38 H 5.131281 4.526892 6.302209 0.971618 2.522095 39 H 6.390601 4.478994 4.486488 2.329597 3.891810 40 H 6.939283 2.573522 2.603335 5.817728 4.983291 41 H 8.299056 5.180615 2.589143 4.749586 5.407639 42 H 5.648276 2.991852 5.848605 4.864007 2.123768 43 H 2.442404 6.800353 11.063283 6.058166 6.587247 44 H 7.924982 5.990712 6.566258 4.655473 3.121626 45 H 4.420938 8.664497 12.603234 6.927692 7.920874 46 H 4.892845 7.454167 10.083403 3.981022 6.239052 47 H 6.759890 10.823963 14.448725 8.405744 9.670168 48 H 7.098053 9.902956 12.329498 6.221293 8.367917 6 7 8 9 10 6 N 0.000000 7 N 5.204639 0.000000 8 N 7.029324 2.251451 0.000000 9 N 7.589788 10.929873 13.017329 0.000000 10 C 3.206524 2.955257 4.401987 10.345387 0.000000 11 C 2.479902 4.452433 5.824899 10.010621 1.553471 12 C 3.579201 2.420419 3.594076 10.434364 1.543458 13 C 4.636372 3.280808 4.147244 11.761399 1.526421 14 C 2.980828 5.377158 6.881303 10.012618 2.539449 15 C 1.295314 4.924711 6.456574 8.845567 2.526196 16 C 5.505590 4.074092 4.245917 12.878068 2.557919 17 C 5.434306 3.597805 4.517237 12.114586 2.540626 18 C 1.375833 6.065495 7.817653 6.845012 4.390078 19 C 6.827084 4.960119 4.705833 14.160841 3.846155 20 C 6.769090 4.564904 4.953080 13.458418 3.829779 21 C 6.084215 2.197318 1.321158 12.486492 3.520824 22 C 2.309396 6.452802 7.903260 7.752071 4.739282 23 C 7.345304 5.140056 5.021076 14.398211 4.310248 24 C 2.448620 6.839906 8.752411 5.378741 5.506466 25 C 6.510262 1.320293 1.352131 12.080415 4.057651 26 C 3.734683 7.966531 9.785659 4.820146 6.773447 27 C 2.820813 6.752756 8.847856 4.820413 5.596286 28 C 4.865488 8.866591 10.774216 3.501953 7.878174 29 C 4.202282 7.789555 9.926914 3.501660 6.887915 30 C 5.056263 8.790827 10.842836 2.586243 7.931875 31 C 6.448704 9.944530 12.022168 1.159586 9.251743 32 H 3.318627 4.916730 5.905588 10.905239 2.132783 33 H 3.019215 2.715381 4.195971 9.467237 2.150701 34 H 3.978930 3.295434 3.911177 11.036116 2.194125 35 H 2.728366 5.317763 7.084785 9.208596 2.809901 36 H 4.013541 5.452114 6.765641 10.960564 2.750910 37 H 3.219013 6.383899 7.831043 10.050916 3.485432 38 H 3.790814 2.022645 4.123556 9.719098 1.926989 39 H 5.191960 3.546483 4.890329 11.396054 2.708411 40 H 7.568958 5.763636 5.188135 15.011845 4.704351 41 H 7.498663 5.171947 5.591841 13.846717 4.699459 42 H 6.387782 3.221642 2.148695 13.043469 3.915937 43 H 3.348770 7.282122 8.627450 7.722168 5.747020 44 H 7.240204 2.096562 2.144317 12.328450 4.891199 45 H 4.095043 8.302637 9.955785 5.620064 7.044260 46 H 2.439313 6.070830 8.223602 5.636787 4.841471 47 H 5.828650 9.780423 11.619135 3.483948 8.844195 48 H 4.828814 7.990506 10.193001 3.483507 7.232087 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516150 2.524377 0.000000 14 C 1.526015 3.890906 3.053857 0.000000 15 C 1.500173 2.876686 3.848341 2.482303 0.000000 16 C 3.166207 3.065173 1.390071 3.838173 4.484127 17 C 3.538685 3.648945 1.392209 3.573293 4.871562 18 C 3.660040 4.401555 5.861308 4.259331 2.213818 19 C 4.436956 4.368955 2.443202 4.849381 5.816471 20 C 4.712741 4.803812 2.431764 4.633087 6.126479 21 C 4.793297 2.523224 3.432240 5.994409 5.377200 22 C 3.901908 4.474049 6.137320 4.769766 2.429245 23 C 5.049991 5.066192 2.783843 5.155498 6.497267 24 C 4.920035 5.545548 6.994406 5.290139 3.574140 25 C 5.581892 3.464105 3.998205 6.491663 6.157275 26 C 6.148229 6.642099 8.275884 6.582603 4.716053 27 C 5.194220 5.858435 7.019219 5.293071 4.109439 28 C 7.334992 7.787943 9.378138 7.641114 5.960171 29 C 6.552635 7.128973 8.285241 6.557578 5.491146 30 C 7.512740 8.005072 9.386617 7.634140 6.288139 31 C 8.884452 9.334710 10.684534 8.932015 7.696548 32 H 1.090399 2.801873 2.632342 2.152491 2.108865 33 H 2.847039 1.088493 3.444000 4.169696 2.625819 34 H 2.715830 1.085470 2.893232 4.193722 3.015692 35 H 2.153325 4.161711 3.516781 1.086999 2.720666 36 H 2.163783 4.222154 2.678448 1.088682 3.432407 37 H 2.157582 4.687470 3.994208 1.088447 2.727138 38 H 3.217930 2.428214 2.676503 3.756511 3.736830 39 H 3.718755 3.897126 2.125242 3.561663 4.885982 40 H 5.153793 5.039874 3.415774 5.639946 6.466161 41 H 5.587943 5.716717 3.414003 5.323911 6.974931 42 H 4.944820 2.859056 3.758591 6.230475 5.517246 43 H 4.933333 5.330104 7.130683 5.814606 3.485155 44 H 6.436050 4.443752 4.779772 7.212172 7.011274 45 H 6.334669 6.772684 8.533192 6.911522 4.843302 46 H 4.540588 5.304137 6.188340 4.506051 3.702658 47 H 8.272256 8.666207 10.353234 8.624321 6.853509 48 H 7.012700 7.594299 8.542602 6.864616 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619226 6.743741 0.000000 19 C 1.380356 2.780337 7.973501 0.000000 20 C 2.749483 1.388180 8.081501 2.420999 0.000000 21 C 3.411185 4.181939 6.837520 4.138583 4.803777 22 C 6.632015 7.218702 1.368586 7.986020 8.492540 23 C 2.357765 2.379759 8.595509 1.383266 1.382079 24 C 7.888518 7.715624 1.466494 9.231802 9.083896 25 C 4.525971 4.134917 7.348169 5.119659 4.765474 26 C 9.090207 9.062556 2.502832 10.451146 10.430092 27 C 8.093187 7.501532 2.474532 9.380400 8.865621 28 C 10.282703 10.052188 3.768504 11.633556 11.429609 29 C 9.409125 8.664353 3.750664 10.677795 10.015438 30 C 10.430355 9.878533 4.258801 11.741213 11.246251 31 C 11.773305 11.093269 5.685438 13.068112 12.448809 32 H 2.762548 3.831393 4.305309 3.980938 4.797685 33 H 4.117856 4.453410 3.632067 5.440121 5.703945 34 H 2.948166 4.200637 4.652292 4.234414 5.202567 35 H 4.557058 3.782165 4.045579 5.572148 4.940075 36 H 3.380186 2.937138 5.318556 4.155132 3.786872 37 H 4.559439 4.569078 4.300668 5.512985 5.517437 38 H 3.949053 2.841759 4.896180 4.994373 4.150334 39 H 3.343373 1.079620 6.517725 3.859914 2.142392 40 H 2.146494 3.859172 8.638286 1.078888 3.402966 41 H 3.828962 2.159402 8.837529 3.391557 1.079594 42 H 3.353951 4.695456 7.066836 4.018103 5.210556 43 H 7.544380 8.250331 2.210336 8.890079 9.512599 44 H 5.393449 4.647767 8.085998 5.858500 5.159868 45 H 9.205920 9.448170 2.733118 10.573916 10.793910 46 H 7.340232 6.554582 2.660499 8.578732 7.902887 47 H 11.206797 11.074424 4.640827 12.568427 12.452204 48 H 9.752111 8.752576 4.615231 10.962318 10.065340 21 22 23 24 25 21 C 0.000000 22 C 6.794874 0.000000 23 C 4.761376 8.801256 0.000000 24 C 7.897797 2.531739 9.738490 0.000000 25 C 2.087250 7.657514 5.201909 8.123971 0.000000 26 C 8.912102 3.017552 11.033371 1.399133 9.211159 27 C 8.144900 3.765026 9.693214 1.398743 8.035662 28 C 9.995997 4.397304 12.130004 2.417581 10.092721 29 C 9.316085 4.943855 10.919507 2.418359 9.028105 30 C 10.183331 5.202022 12.082839 2.792499 10.012942 31 C 11.438836 6.605202 13.347840 4.219155 11.126596 32 H 4.767290 4.221142 4.829887 5.677534 5.908267 33 H 3.238140 3.781271 6.088226 4.663647 3.880104 34 H 2.642264 4.407069 5.187300 5.938942 4.126776 35 H 6.316339 4.846949 5.700821 4.826861 6.494380 36 H 5.972308 5.788622 4.296125 6.344570 6.424866 37 H 6.863760 4.692655 5.909348 5.329398 7.510089 38 H 3.744346 5.590699 5.039711 5.600781 3.221229 39 H 4.667666 7.183072 3.362910 7.319389 4.212389 40 H 4.590464 8.503303 2.156441 9.960140 5.817980 41 H 5.634702 9.354093 2.137071 9.741041 5.273016 42 H 1.077113 6.822967 4.896145 8.239860 3.143660 43 H 7.510858 1.076284 9.768637 2.937797 8.441404 44 H 3.128142 8.504640 5.726865 8.733920 1.077067 45 H 8.999138 2.718876 11.276386 2.156665 9.516319 46 H 7.570026 4.027602 8.793625 2.139527 7.359031 47 H 10.826083 5.055031 13.115514 3.397024 10.980476 48 H 9.691016 5.882259 11.071078 3.398115 9.190989 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446643 1.426657 32 H 6.798884 6.118554 8.060095 7.492983 8.367609 33 H 5.703095 5.019637 6.813450 6.250799 7.054071 34 H 6.926628 6.458960 8.164683 7.770973 8.541830 35 H 6.179474 4.575996 7.105025 5.757856 6.928347 36 H 7.654737 6.269166 8.695731 7.498852 8.631307 37 H 6.517808 5.458014 7.591087 6.698797 7.673502 38 H 6.893553 5.307897 7.760142 6.386412 7.542553 39 H 8.694924 6.927762 9.576772 7.998577 9.270915 40 H 11.122751 10.214132 12.353529 11.538815 12.548581 41 H 11.112794 9.389680 12.037520 10.459789 11.744321 42 H 9.189249 8.640792 10.351957 9.867016 10.664826 43 H 2.907822 4.307815 4.240814 5.305469 5.281129 44 H 9.823892 8.506270 10.604164 9.391141 10.408818 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140084 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141610 3.400034 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764336 0.000000 33 H 8.372449 3.318439 0.000000 34 H 9.911908 2.561009 1.772582 0.000000 35 H 8.163793 3.051389 4.247002 4.686945 0.000000 36 H 9.900540 2.502251 4.720193 4.512593 1.770709 37 H 8.970793 2.478028 4.895071 4.821555 1.768281 38 H 8.715590 4.021782 2.545515 3.482428 3.454950 39 H 10.417531 4.279232 4.488030 4.651778 3.449021 40 H 13.901910 4.516220 6.118421 4.701562 6.455042 41 H 12.882398 5.766765 6.551511 6.203968 5.486503 42 H 11.966270 4.685975 3.630054 2.540460 6.708421 43 H 6.613989 5.154437 4.596481 5.166923 5.905082 44 H 11.435284 6.842525 4.767326 5.174757 7.103095 45 H 4.570224 6.834375 5.857787 6.893499 6.666057 46 H 4.584427 5.546681 4.583441 6.002984 3.685514 47 H 2.667837 8.937476 7.673764 8.976933 8.132710 48 H 2.667356 8.015638 6.771229 8.334117 5.953145 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935841 4.793017 0.000000 39 H 3.063039 4.609927 2.380271 0.000000 40 H 4.976311 6.180857 5.966174 4.938723 0.000000 41 H 4.437162 6.202121 4.704959 2.493162 4.286208 42 H 6.206760 6.988919 4.556940 5.337442 4.234644 43 H 6.830255 5.665623 6.565807 8.234516 9.341577 44 H 7.102231 8.264600 3.738044 4.568001 6.585569 45 H 7.990437 6.770978 7.381315 9.192133 11.158494 46 H 5.410912 4.801481 4.454190 5.926726 9.462283 47 H 9.691107 8.522428 8.767291 10.624996 13.251773 48 H 7.718600 7.074470 6.512875 7.983302 11.879002 41 42 43 44 45 41 H 0.000000 42 H 6.127722 0.000000 43 H 10.392972 7.469463 0.000000 44 H 5.467073 4.156406 9.292222 0.000000 45 H 11.550015 9.157078 2.243616 10.206118 0.000000 46 H 8.379792 8.124992 4.776833 7.802300 4.282164 47 H 13.082062 11.137239 4.688182 11.499474 2.448148 48 H 10.403675 10.326848 6.323735 9.446170 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901106 0.0620179 0.0603136 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3304830596 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2906675704 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1329 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2802. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 1457 486. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000612 -0.000003342 -0.000001991 2 9 0.000000335 -0.000003264 -0.000000896 3 9 0.000000237 0.000000059 -0.000000457 4 8 -0.000000168 0.000001265 0.000000607 5 7 -0.000000297 -0.000001539 0.000002754 6 7 0.000000679 0.000000268 -0.000001461 7 7 -0.000001032 -0.000000333 0.000003651 8 7 -0.000000913 -0.000002055 0.000004997 9 7 -0.000000341 0.000004880 0.000000332 10 6 0.000000200 -0.000000213 -0.000000125 11 6 0.000000304 -0.000000538 -0.000001908 12 6 -0.000000171 -0.000001675 0.000001446 13 6 0.000000095 -0.000000163 -0.000000136 14 6 0.000000611 0.000000888 -0.000003143 15 6 0.000000479 -0.000001091 -0.000001542 16 6 0.000000023 -0.000001859 -0.000000186 17 6 -0.000000233 0.000001413 -0.000000048 18 6 0.000000083 -0.000000698 -0.000001386 19 6 0.000000399 -0.000001638 -0.000000632 20 6 -0.000000160 0.000001496 0.000000071 21 6 -0.000000804 -0.000002900 0.000003850 22 6 0.000000620 -0.000002481 -0.000001748 23 6 -0.000000019 0.000000015 -0.000000635 24 6 0.000000216 0.000000498 -0.000000857 25 6 -0.000000913 -0.000000567 0.000005442 26 6 0.000000160 -0.000000286 -0.000000990 27 6 -0.000000043 0.000002302 -0.000000613 28 6 0.000000067 0.000000869 -0.000000531 29 6 -0.000000242 0.000003415 -0.000000294 30 6 -0.000000108 0.000002786 -0.000000362 31 6 -0.000000312 0.000003695 0.000000139 32 1 0.000000564 -0.000001773 -0.000002359 33 1 -0.000000218 -0.000001633 0.000001673 34 1 0.000000018 -0.000003230 0.000000834 35 1 0.000000438 0.000002240 -0.000002607 36 1 0.000000589 0.000001355 -0.000003162 37 1 0.000000889 0.000000746 -0.000004395 38 1 -0.000000574 0.000001409 0.000001953 39 1 -0.000000247 0.000002609 0.000000469 40 1 0.000000379 -0.000002874 -0.000001023 41 1 -0.000000206 0.000002775 0.000000259 42 1 -0.000000378 -0.000004217 0.000003127 43 1 0.000000557 -0.000003430 -0.000001735 44 1 -0.000001328 0.000000406 0.000006201 45 1 0.000000403 -0.000001613 -0.000001408 46 1 -0.000000069 0.000002835 -0.000000546 47 1 0.000000158 0.000000338 -0.000000697 48 1 -0.000000341 0.000004850 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006201 RMS 0.000001819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000071 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= 4.55D-13 DEPred=-2.38D-11 R=-1.91D-02 Trust test=-1.91D-02 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-8.15655631D-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= 1.41320463D-03 Quartic linear search produced a step of -0.48395. Iteration 1 RMS(Cart)= 0.00001993 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 -0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 -0.00000 -0.00000 0.00000 -0.00000 3.23189 R3 2.55475 -0.00000 -0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 -0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 -0.00000 0.00000 -0.00000 0.00000 1.83609 R7 2.55154 -0.00000 -0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 -0.00000 0.00000 -0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 -0.00000 -0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 -0.00000 0.00000 -0.00000 0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 -0.00000 -0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 -0.00000 -0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 0.00000 0.00000 -0.00000 0.00000 2.06056 R22 2.05695 0.00000 0.00000 -0.00000 0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 -0.00000 0.00000 -0.00000 0.00000 2.05731 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 -0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 -0.00000 0.00000 -0.00000 0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 -0.00000 -0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 -0.00000 0.00000 -0.00000 0.00000 2.77127 R34 2.61399 0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 -0.00000 -0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 -0.00000 -0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 -0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 -0.00000 -0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R42 2.03536 -0.00000 -0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 -0.00000 -0.00000 0.00000 -0.00000 2.60994 R44 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 -0.00000 -0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 -0.00000 -0.00000 0.00000 -0.00000 2.04011 R47 2.64378 0.00000 0.00000 -0.00000 0.00000 2.64378 R48 2.04131 0.00000 0.00000 -0.00000 0.00000 2.04131 R49 2.64145 0.00000 0.00000 -0.00000 0.00000 2.64145 R50 2.04158 0.00000 0.00000 -0.00000 0.00000 2.04158 R51 2.69599 -0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 -0.00000 -0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.230281D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747131 -1.563751 2.599355 2 9 0 -3.557645 -0.956631 1.729427 3 9 0 -6.923125 -0.957284 -1.513415 4 8 0 -0.782902 0.324098 -1.209753 5 7 0 -2.191456 1.985875 0.816351 6 7 0 1.565469 -1.040960 0.233169 7 7 0 -1.983735 2.729476 -0.291350 8 7 0 -3.807519 3.454265 0.812066 9 7 0 8.668240 0.759132 -1.745517 10 6 0 -1.504159 -0.181149 -0.113045 11 6 0 -0.862869 -1.542490 0.272660 12 6 0 -1.381608 0.814057 1.060331 13 6 0 -2.968661 -0.393862 -0.487143 14 6 0 -0.774665 -2.470205 -0.935763 15 6 0 0.493710 -1.360416 0.886713 16 6 0 -3.929640 -0.773788 0.442626 17 6 0 -3.407231 -0.212302 -1.795936 18 6 0 2.658690 -0.932235 1.061398 19 6 0 -5.260511 -0.969864 0.133241 20 6 0 -4.733907 -0.398499 -2.159675 21 6 0 -3.287281 2.421185 1.450468 22 6 0 2.399404 -1.179294 2.382292 23 6 0 -5.637022 -0.774501 -1.183382 24 6 0 3.956224 -0.572928 0.480101 25 6 0 -2.977930 3.597058 -0.246069 26 6 0 5.120894 -0.526505 1.254029 27 6 0 4.038281 -0.268068 -0.882547 28 6 0 6.333166 -0.183584 0.688080 29 6 0 5.245837 0.075467 -1.460245 30 6 0 6.401982 0.119867 -0.675908 31 6 0 7.652169 0.472701 -1.265731 32 1 0 -1.515924 -1.984384 1.025800 33 1 0 -0.339416 1.116162 1.146270 34 1 0 -1.705994 0.376727 1.999353 35 1 0 -0.102076 -2.047177 -1.677544 36 1 0 -1.756503 -2.606811 -1.385833 37 1 0 -0.393710 -3.443795 -0.632926 38 1 0 -1.027709 1.260010 -1.300201 39 1 0 -2.679604 0.076310 -2.539469 40 1 0 -5.971672 -1.260285 0.890806 41 1 0 -5.066792 -0.256780 -3.176841 42 1 0 -3.654561 1.967351 2.355627 43 1 0 3.074141 -1.158190 3.220548 44 1 0 -3.100063 4.356497 -0.999999 45 1 0 5.085389 -0.764345 2.307546 46 1 0 3.139040 -0.303976 -1.478839 47 1 0 7.227481 -0.151372 1.293083 48 1 0 5.300241 0.310007 -2.513430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433561 0.000000 3 F 8.724420 4.673594 0.000000 4 O 4.518216 4.240076 6.279848 0.000000 5 N 4.941076 3.370240 6.039759 2.974999 0.000000 6 N 2.557699 5.337808 8.666821 3.075753 4.859662 7 N 5.851974 4.488665 6.283567 2.841004 1.350219 8 N 7.008546 4.512205 5.880190 4.799376 2.183541 9 N 9.328326 12.825418 15.687276 9.476306 11.225019 10 C 3.786424 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118849 6.345017 2.384973 3.809213 12 C 3.543175 2.884122 6.361622 2.398289 1.445177 13 C 4.970132 2.361524 4.124132 2.411467 2.822462 14 C 3.954059 4.139942 6.358158 2.807716 4.993380 15 C 1.743190 4.157726 7.805932 2.976995 4.291006 16 C 5.210346 1.351913 3.580603 3.719902 3.282787 17 C 6.197074 3.606222 3.605042 2.741977 3.624105 18 C 2.533413 6.252174 9.921767 4.310575 5.665627 19 C 6.521210 2.334039 2.340068 4.850459 4.315337 20 C 7.351731 4.101246 2.350015 4.127340 4.583233 21 C 5.785856 3.400081 5.780832 4.212655 1.338818 22 C 1.710243 5.996853 10.106205 5.028922 5.791931 23 C 7.462534 3.583495 1.340296 4.976956 4.846703 24 C 3.971303 7.626682 11.067162 5.110732 6.667421 25 C 6.971834 4.997473 6.157334 4.056982 2.084033 26 C 4.692077 8.702186 12.365383 6.453569 7.744293 27 C 4.963276 8.061924 11.001156 4.868422 6.839308 28 C 6.063137 9.975477 13.460106 7.382272 8.797283 29 C 6.277400 9.420219 12.212822 6.039061 8.009112 30 C 6.748278 10.302361 13.394780 7.207583 8.919416 31 C 8.171020 11.690760 14.647368 8.436566 10.174561 32 H 2.788265 2.391651 6.061384 3.296075 4.032762 33 H 3.236351 3.872149 7.397183 2.524854 2.072510 34 H 3.184851 2.297676 6.429431 3.339645 2.055364 35 H 4.387108 4.973700 6.909523 2.511035 5.181749 36 H 4.820568 3.958794 5.425053 3.093401 5.111903 37 H 3.909441 4.666603 7.042106 3.831608 5.900306 38 H 5.131298 4.526888 6.302204 0.971618 2.522098 39 H 6.390604 4.478995 4.486488 2.329597 3.891819 40 H 6.939275 2.573523 2.603335 5.817727 4.983285 41 H 8.299054 5.180616 2.589144 4.749585 5.407646 42 H 5.648271 2.991854 5.848632 4.864015 2.123768 43 H 2.442404 6.800342 11.063277 6.058178 6.587246 44 H 7.924997 5.990699 6.566252 4.655478 3.121625 45 H 4.420937 8.664480 12.603228 6.927693 7.920848 46 H 4.892845 7.454161 10.083410 3.981019 6.239030 47 H 6.759889 10.823945 14.448723 8.405742 9.670133 48 H 7.098053 9.902947 12.329507 6.221286 8.367885 6 7 8 9 10 6 N 0.000000 7 N 5.204629 0.000000 8 N 7.029308 2.251452 0.000000 9 N 7.589788 10.929841 13.017278 0.000000 10 C 3.206518 2.955254 4.401992 10.345375 0.000000 11 C 2.479903 4.452431 5.824903 10.010621 1.553471 12 C 3.579182 2.420419 3.594076 10.434330 1.543458 13 C 4.636369 3.280801 4.147254 11.761393 1.526422 14 C 2.980835 5.377155 6.881312 10.012631 2.539450 15 C 1.295314 4.924712 6.456571 8.845567 2.526196 16 C 5.505587 4.074080 4.245920 12.878059 2.557919 17 C 5.434307 3.597802 4.517258 12.114587 2.540626 18 C 1.375832 6.065490 7.817635 6.845012 4.390075 19 C 6.827082 4.960106 4.705838 14.160836 3.846155 20 C 6.769091 4.564899 4.953103 13.458424 3.829779 21 C 6.084197 2.197318 1.321159 12.486441 3.520829 22 C 2.309396 6.452810 7.903251 7.752071 4.739283 23 C 7.345304 5.140046 5.021091 14.398213 4.310249 24 C 2.448620 6.839892 8.752382 5.378741 5.506460 25 C 6.510251 1.320293 1.352130 12.080375 4.057653 26 C 3.734683 7.966515 9.785623 4.820146 6.773439 27 C 2.820812 6.752737 8.847828 4.820413 5.596278 28 C 4.865488 8.866569 10.774174 3.501953 7.878164 29 C 4.202281 7.789531 9.926879 3.501660 6.887906 30 C 5.056263 8.790802 10.842794 2.586243 7.931865 31 C 6.448704 9.944501 12.022122 1.159586 9.251732 32 H 3.318628 4.916727 5.905591 10.905240 2.132783 33 H 3.019191 2.715386 4.195969 9.467194 2.150701 34 H 3.978908 3.295434 3.911176 11.036078 2.194125 35 H 2.728371 5.317762 7.084796 9.208607 2.809903 36 H 4.013546 5.452108 6.765654 10.960575 2.750909 37 H 3.219025 6.383896 7.831050 10.050940 3.485432 38 H 3.790813 2.022646 4.123563 9.719085 1.926988 39 H 5.191961 3.546486 4.890354 11.396060 2.708411 40 H 7.568956 5.763621 5.188135 15.011838 4.704352 41 H 7.498666 5.171945 5.591869 13.846727 4.699460 42 H 6.387760 3.221642 2.148695 13.043412 3.915945 43 H 3.348770 7.282134 8.627443 7.722167 5.747023 44 H 7.240196 2.096561 2.144317 12.328414 4.891199 45 H 4.095044 8.302623 9.955749 5.620064 7.044254 46 H 2.439312 6.070814 8.223582 5.636787 4.841464 47 H 5.828650 9.780400 11.619089 3.483948 8.844186 48 H 4.828814 7.990481 10.192967 3.483507 7.232077 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053862 0.000000 15 C 1.500173 2.876681 3.848340 2.482303 0.000000 16 C 3.166209 3.065172 1.390071 3.838184 4.484125 17 C 3.538682 3.648948 1.392209 3.573293 4.871562 18 C 3.660040 4.401539 5.861306 4.259335 2.213818 19 C 4.436958 4.368954 2.443201 4.849392 5.816469 20 C 4.712739 4.803815 2.431764 4.633089 6.126479 21 C 4.793300 2.523224 3.432251 5.994417 5.377195 22 C 3.901908 4.474045 6.137319 4.769765 2.429245 23 C 5.049990 5.066193 2.783843 5.155505 6.497266 24 C 4.920035 5.545525 6.994402 5.290147 3.574140 25 C 5.581893 3.464105 3.998206 6.491667 6.157275 26 C 6.148229 6.642074 8.275878 6.582611 4.716053 27 C 5.194220 5.858409 7.019217 5.293080 4.109439 28 C 7.334993 7.787913 9.378132 7.641124 5.960171 29 C 6.552635 7.128944 8.285238 6.557589 5.491145 30 C 7.512740 8.005041 9.386612 7.634151 6.288139 31 C 8.884453 9.334677 10.684529 8.932027 7.696548 32 H 1.090399 2.801875 2.632338 2.152491 2.108865 33 H 2.847038 1.088493 3.444000 4.169692 2.625815 34 H 2.715828 1.085470 2.893233 4.193722 3.015681 35 H 2.153325 4.161708 3.516790 1.086999 2.720665 36 H 2.163783 4.222155 2.678453 1.088682 3.432408 37 H 2.157582 4.687469 3.994210 1.088447 2.727139 38 H 3.217930 2.428215 2.676499 3.756508 3.736836 39 H 3.718751 3.897130 2.125242 3.561657 4.885983 40 H 5.153796 5.039873 3.415774 5.639959 6.466159 41 H 5.587940 5.716721 3.414003 5.323911 6.974931 42 H 4.944824 2.859055 3.758608 6.230486 5.517236 43 H 4.933333 5.330102 7.130682 5.814604 3.485154 44 H 6.436051 4.443752 4.779770 7.212174 7.011276 45 H 6.334669 6.772661 8.533186 6.911530 4.843302 46 H 4.540588 5.304115 6.188339 4.506059 3.702657 47 H 8.272257 8.666178 10.353228 8.624332 6.853510 48 H 7.012701 7.594270 8.542600 6.864627 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619221 6.743742 0.000000 19 C 1.380356 2.780337 7.973496 0.000000 20 C 2.749484 1.388180 8.081502 2.420999 0.000000 21 C 3.411191 4.181959 6.837498 4.138591 4.803798 22 C 6.632009 7.218703 1.368586 7.986012 8.492540 23 C 2.357765 2.379759 8.595508 1.383266 1.382079 24 C 7.888511 7.715626 1.466494 9.231798 9.083899 25 C 4.525964 4.134926 7.348160 5.119652 4.765482 26 C 9.090197 9.062556 2.502832 10.451139 10.430093 27 C 8.093183 7.501536 2.474532 9.380399 8.865627 28 C 10.282694 10.052189 3.768504 11.633548 11.429611 29 C 9.409120 8.664357 3.750664 10.677793 10.015444 30 C 10.430348 9.878535 4.258800 11.741208 11.246256 31 C 11.773297 11.093272 5.685438 13.068107 12.448815 32 H 2.762547 3.831385 4.305309 3.980936 4.797677 33 H 4.117855 4.453412 3.632048 5.440120 5.703947 34 H 2.948167 4.200641 4.652269 4.234415 5.202571 35 H 4.557070 3.782173 4.045581 5.572163 4.940085 36 H 3.380202 2.937135 5.318559 4.155148 3.786873 37 H 4.559447 4.569076 4.300676 5.512994 5.517436 38 H 3.949049 2.841757 4.896185 4.994367 4.150331 39 H 3.343374 1.079620 6.517729 3.859914 2.142392 40 H 2.146494 3.859172 8.638279 1.078888 3.402966 41 H 3.828962 2.159402 8.837532 3.391557 1.079593 42 H 3.353966 4.695481 7.066807 4.018123 5.210584 43 H 7.544373 8.250333 2.210335 8.890070 9.512599 44 H 5.393440 4.647773 8.085993 5.858489 5.159872 45 H 9.205909 9.448169 2.733119 10.573906 10.793909 46 H 7.340231 6.554587 2.660498 8.578733 7.902895 47 H 11.206785 11.074424 4.640827 12.568417 12.452205 48 H 9.752107 8.752581 4.615231 10.962319 10.065348 21 22 23 24 25 21 C 0.000000 22 C 6.794861 0.000000 23 C 4.761392 8.801252 0.000000 24 C 7.897765 2.531739 9.738490 0.000000 25 C 2.087250 7.657516 5.201909 8.123953 0.000000 26 C 8.912063 3.017551 11.033368 1.399133 9.211136 27 C 8.144869 3.765026 9.693217 1.398743 8.035641 28 C 9.995952 4.397304 12.130002 2.417581 10.092691 29 C 9.316048 4.943855 10.919510 2.418359 9.028077 30 C 10.183288 5.202022 12.082840 2.792499 10.012910 31 C 11.438789 6.605202 13.347841 4.219155 11.126560 32 H 4.767294 4.221141 4.829881 5.677535 5.908267 33 H 3.238137 3.781271 6.088227 4.663618 3.880105 34 H 2.642262 4.407056 5.187303 5.938913 4.126775 35 H 6.316348 4.846947 5.700835 4.826868 6.494386 36 H 5.972322 5.788621 4.296135 6.344576 6.424869 37 H 6.863766 4.692653 5.909353 5.329413 7.510092 38 H 3.744352 5.590713 5.039706 5.600780 3.221234 39 H 4.667688 7.183077 3.362910 7.319394 4.212405 40 H 4.590468 8.503294 2.156440 9.960134 5.817969 41 H 5.634726 9.354094 2.137071 9.741047 5.273029 42 H 1.077113 6.822945 4.896171 8.239822 3.143660 43 H 7.510845 1.076284 9.768632 2.937797 8.441409 44 H 3.128142 8.504647 5.726860 8.733906 1.077067 45 H 8.999099 2.718875 11.276381 2.156665 9.516297 46 H 7.570003 4.027602 8.793631 2.139527 7.359016 47 H 10.826035 5.055030 13.115510 3.397024 10.980444 48 H 9.690980 5.882259 11.071084 3.398115 9.190960 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446643 1.426657 32 H 6.798885 6.118555 8.060096 7.492984 8.367610 33 H 5.703065 5.019604 6.813416 6.250761 7.054033 34 H 6.926596 6.458932 8.164648 7.770941 8.541795 35 H 6.179480 4.576004 7.105034 5.757865 6.928356 36 H 7.654745 6.269173 8.695740 7.498860 8.631317 37 H 6.517824 5.458031 7.591107 6.698817 7.673523 38 H 6.893551 5.307892 7.760136 6.386403 7.542545 39 H 8.694928 6.927768 9.576777 7.998584 9.270920 40 H 11.122741 10.214129 12.353519 11.538812 12.548574 41 H 11.112798 9.389689 12.037525 10.459799 11.744330 42 H 9.189202 8.640757 10.351904 9.866974 10.664776 43 H 2.907820 4.307814 4.240813 5.305468 5.281129 44 H 9.823873 8.506254 10.604139 9.391118 10.408791 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141610 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764338 0.000000 33 H 8.372408 3.318443 0.000000 34 H 9.911871 2.561011 1.772582 0.000000 35 H 8.163804 3.051389 4.246995 4.686943 0.000000 36 H 9.900551 2.502252 4.720191 4.512597 1.770709 37 H 8.970816 2.478027 4.895068 4.821553 1.768281 38 H 8.715580 4.021782 2.545517 3.482429 3.454949 39 H 10.417537 4.279223 4.488033 4.651781 3.449023 40 H 13.901904 4.516219 6.118420 4.701563 6.455058 41 H 12.882408 5.766756 6.551514 6.203972 5.486512 42 H 11.966217 4.685981 3.630048 2.540458 6.708431 43 H 6.613988 5.154435 4.596485 5.166912 5.905079 44 H 11.435251 6.842524 4.767328 5.174757 7.103100 45 H 4.570224 6.834376 5.857762 6.893468 6.666063 46 H 4.584428 5.546681 4.583409 6.002960 3.685521 47 H 2.667837 8.937477 7.673730 8.976897 8.132719 48 H 2.667356 8.015640 6.771191 8.334086 5.953155 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935832 4.793015 0.000000 39 H 3.063026 4.609919 2.380271 0.000000 40 H 4.976331 6.180869 5.966168 4.938723 0.000000 41 H 4.437158 6.202118 4.704956 2.493162 4.286208 42 H 6.206779 6.988927 4.556946 5.337466 4.234660 43 H 6.830253 5.665619 6.565823 8.234522 9.341566 44 H 7.102230 8.264602 3.738048 4.568014 6.585554 45 H 7.990444 6.770993 7.381315 9.192136 11.158481 46 H 5.410918 4.801495 4.454185 5.926733 9.462284 47 H 9.691116 8.522448 8.767286 10.625001 13.251761 48 H 7.718610 7.074490 6.512863 7.983309 11.879001 41 42 43 44 45 41 H 0.000000 42 H 6.127753 0.000000 43 H 10.392974 7.469439 0.000000 44 H 5.467082 4.156406 9.292232 0.000000 45 H 11.550017 9.157030 2.243614 10.206101 0.000000 46 H 8.379803 8.124965 4.776833 7.802288 4.282164 47 H 13.082067 11.137182 4.688181 11.499447 2.448148 48 H 10.403688 10.326809 6.323735 9.446145 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901102 0.0620181 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3308436696 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2910281904 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-61792.chk" B after Tr= -0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1642. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1612 988. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2251 2034. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000660 -0.000003280 -0.000002004 2 9 0.000000406 -0.000003320 -0.000000804 3 9 0.000000128 0.000000048 -0.000000518 4 8 -0.000000215 0.000001358 0.000000623 5 7 -0.000000539 -0.000001753 0.000003021 6 7 0.000000333 0.000000142 -0.000001395 7 7 -0.000000801 -0.000000195 0.000003914 8 7 -0.000000911 -0.000002194 0.000005065 9 7 -0.000000417 0.000004769 0.000000383 10 6 0.000000025 -0.000000287 0.000000038 11 6 0.000000413 -0.000000626 -0.000001875 12 6 -0.000000161 -0.000001796 0.000001350 13 6 0.000000052 -0.000000188 -0.000000141 14 6 0.000000590 0.000001019 -0.000003087 15 6 0.000000423 -0.000001023 -0.000001711 16 6 0.000000195 -0.000001706 -0.000000570 17 6 -0.000000132 0.000001407 0.000000145 18 6 0.000000305 -0.000000655 -0.000001355 19 6 0.000000269 -0.000001674 -0.000000696 20 6 -0.000000113 0.000001521 0.000000039 21 6 -0.000000588 -0.000002844 0.000003635 22 6 0.000000533 -0.000002497 -0.000001654 23 6 0.000000080 -0.000000029 -0.000000410 24 6 0.000000181 0.000000474 -0.000000987 25 6 -0.000001120 -0.000000486 0.000005207 26 6 0.000000198 -0.000000221 -0.000001022 27 6 -0.000000044 0.000002293 -0.000000561 28 6 0.000000088 0.000000864 -0.000000608 29 6 -0.000000252 0.000003419 -0.000000265 30 6 -0.000000145 0.000002705 -0.000000260 31 6 -0.000000160 0.000003875 0.000000030 32 1 0.000000612 -0.000001801 -0.000002375 33 1 -0.000000236 -0.000001626 0.000001655 34 1 0.000000044 -0.000003144 0.000000765 35 1 0.000000405 0.000002198 -0.000002583 36 1 0.000000593 0.000001343 -0.000003183 37 1 0.000000891 0.000000724 -0.000004416 38 1 -0.000000513 0.000001448 0.000001894 39 1 -0.000000275 0.000002616 0.000000472 40 1 0.000000406 -0.000002884 -0.000001022 41 1 -0.000000234 0.000002787 0.000000234 42 1 -0.000000365 -0.000004176 0.000003059 43 1 0.000000584 -0.000003432 -0.000001690 44 1 -0.000001345 0.000000442 0.000006200 45 1 0.000000399 -0.000001634 -0.000001338 46 1 -0.000000057 0.000002850 -0.000000548 47 1 0.000000141 0.000000326 -0.000000708 48 1 -0.000000330 0.000004843 0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006200 RMS 0.000001817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000013 Search for a local minimum. Step number 145 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= -1.73D-11 DEPred=-2.23D-11 R= 7.75D-01 Trust test= 7.75D-01 RLast= 5.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-1.71955203D-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= 1.41320464D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001049 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 -0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 -0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 -0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 -0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 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R35 2.03880 -0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 -0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 -0.00000 0.00000 0.00000 0.00000 2.64324 R42 2.03536 0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 0.00000 0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 0.00000 0.00000 0.00000 0.00000 2.64378 R48 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 0.00000 0.00000 0.00000 0.00000 1.56033 A2 1.86440 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00222 D104 -3.13416 -0.00000 0.00000 -0.00000 -0.00000 -3.13416 D105 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D106 0.00050 -0.00000 0.00000 0.00000 0.00000 0.00050 D107 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D108 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D109 -0.00167 -0.00000 0.00000 0.00000 0.00000 -0.00167 D110 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D111 3.13478 -0.00000 0.00000 0.00000 0.00000 3.13478 D112 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D113 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D114 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D115 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D120 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D121 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 -0.00000 0.00000 0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.374256D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747130 -1.563764 2.599349 2 9 0 -3.557641 -0.956628 1.729428 3 9 0 -6.923129 -0.957279 -1.513405 4 8 0 -0.782904 0.324097 -1.209759 5 7 0 -2.191451 1.985874 0.816350 6 7 0 1.565468 -1.040960 0.233166 7 7 0 -1.983734 2.729475 -0.291351 8 7 0 -3.807513 3.454267 0.812072 9 7 0 8.668241 0.759139 -1.745509 10 6 0 -1.504159 -0.181150 -0.113048 11 6 0 -0.862870 -1.542492 0.272654 12 6 0 -1.381603 0.814055 1.060327 13 6 0 -2.968662 -0.393862 -0.487144 14 6 0 -0.774667 -2.470205 -0.935771 15 6 0 0.493709 -1.360420 0.886708 16 6 0 -3.929640 -0.773785 0.442629 17 6 0 -3.407235 -0.212302 -1.795936 18 6 0 2.658689 -0.932238 1.061396 19 6 0 -5.260512 -0.969860 0.133247 20 6 0 -4.733912 -0.398497 -2.159672 21 6 0 -3.287273 2.421186 1.450472 22 6 0 2.399403 -1.179305 2.382288 23 6 0 -5.637025 -0.774497 -1.183376 24 6 0 3.956224 -0.572928 0.480101 25 6 0 -2.977928 3.597059 -0.246066 26 6 0 5.120888 -0.526487 1.254034 27 6 0 4.038285 -0.268083 -0.882550 28 6 0 6.333162 -0.183564 0.688088 29 6 0 5.245841 0.075453 -1.460246 30 6 0 6.401982 0.119870 -0.675903 31 6 0 7.652170 0.472706 -1.265724 32 1 0 -1.515925 -1.984387 1.025793 33 1 0 -0.339411 1.116159 1.146263 34 1 0 -1.705987 0.376726 1.999350 35 1 0 -0.102075 -2.047177 -1.677550 36 1 0 -1.756503 -2.606808 -1.385842 37 1 0 -0.393714 -3.443797 -0.632934 38 1 0 -1.027712 1.260009 -1.300206 39 1 0 -2.679610 0.076309 -2.539470 40 1 0 -5.971671 -1.260280 0.890813 41 1 0 -5.066799 -0.256778 -3.176836 42 1 0 -3.654550 1.967352 2.355632 43 1 0 3.074140 -1.158207 3.220544 44 1 0 -3.100063 4.356497 -0.999996 45 1 0 5.085380 -0.764313 2.307554 46 1 0 3.139047 -0.304005 -1.478847 47 1 0 7.227473 -0.151338 1.293095 48 1 0 5.300249 0.309981 -2.513434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433557 0.000000 3 F 8.724417 4.673594 0.000000 4 O 4.518221 4.240076 6.279848 0.000000 5 N 4.941080 3.370238 6.039759 2.975000 0.000000 6 N 2.557699 5.337805 8.666822 3.075755 4.859657 7 N 5.851980 4.488662 6.283565 2.841005 1.350219 8 N 7.008549 4.512202 5.880191 4.799377 2.183541 9 N 9.328327 12.825414 15.687281 9.476310 11.225013 10 C 3.786426 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118850 6.345016 2.384973 3.809213 12 C 3.543179 2.884121 6.361622 2.398289 1.445177 13 C 4.970132 2.361524 4.124132 2.411467 2.822463 14 C 3.954057 4.139946 6.358160 2.807714 4.993380 15 C 1.743189 4.157724 7.805931 2.976997 4.291005 16 C 5.210344 1.351913 3.580603 3.719902 3.282787 17 C 6.197074 3.606222 3.605042 2.741977 3.624106 18 C 2.533413 6.252170 9.921767 4.310578 5.665623 19 C 6.521207 2.334039 2.340068 4.850459 4.315336 20 C 7.351730 4.101246 2.350015 4.127340 4.583235 21 C 5.785858 3.400079 5.780834 4.212656 1.338818 22 C 1.710243 5.996848 10.106203 5.028926 5.791931 23 C 7.462532 3.583495 1.340296 4.976956 4.846704 24 C 3.971303 7.626678 11.067164 5.110735 6.667416 25 C 6.971839 4.997470 6.157333 4.056983 2.084033 26 C 4.692076 8.702178 12.365382 6.453568 7.744277 27 C 4.963276 8.061924 11.001162 4.868430 6.839313 28 C 6.063137 9.975470 13.460106 7.382272 8.797269 29 C 6.277400 9.420219 12.212830 6.039068 8.009115 30 C 6.748278 10.302357 13.394784 7.207586 8.919410 31 C 8.171021 11.690757 14.647373 8.436569 10.174556 32 H 2.788264 2.391651 6.061381 3.296074 4.032762 33 H 3.236359 3.872148 7.397184 2.524854 2.072510 34 H 3.184852 2.297675 6.429431 3.339645 2.055364 35 H 4.387106 4.973704 6.909530 2.511035 5.181750 36 H 4.820566 3.958800 5.425057 3.093396 5.111903 37 H 3.909437 4.666605 7.042107 3.831608 5.900306 38 H 5.131305 4.526887 6.302203 0.971618 2.522099 39 H 6.390606 4.478994 4.486488 2.329597 3.891821 40 H 6.939271 2.573523 2.603334 5.817727 4.983284 41 H 8.299054 5.180616 2.589144 4.749586 5.407648 42 H 5.648271 2.991853 5.848635 4.864016 2.123768 43 H 2.442404 6.800337 11.063274 6.058184 6.587248 44 H 7.925003 5.990696 6.566251 4.655478 3.121625 45 H 4.420936 8.664469 12.603224 6.927690 7.920826 46 H 4.892846 7.454165 10.083420 3.981033 6.239045 47 H 6.759889 10.823935 14.448721 8.405740 9.670113 48 H 7.098054 9.902949 12.329517 6.221296 8.367894 6 7 8 9 10 6 N 0.000000 7 N 5.204626 0.000000 8 N 7.029304 2.251452 0.000000 9 N 7.589789 10.929839 13.017272 0.000000 10 C 3.206517 2.955253 4.401993 10.345375 0.000000 11 C 2.479903 4.452431 5.824903 10.010623 1.553470 12 C 3.579177 2.420419 3.594076 10.434324 1.543458 13 C 4.636369 3.280800 4.147255 11.761395 1.526422 14 C 2.980837 5.377155 6.881313 10.012634 2.539450 15 C 1.295314 4.924712 6.456570 8.845567 2.526196 16 C 5.505586 4.074077 4.245919 12.878059 2.557920 17 C 5.434309 3.597802 4.517261 12.114593 2.540626 18 C 1.375832 6.065489 7.817631 6.845012 4.390074 19 C 6.827082 4.960104 4.705837 14.160837 3.846155 20 C 6.769093 4.564899 4.953106 13.458431 3.829779 21 C 6.084192 2.197318 1.321159 12.486433 3.520830 22 C 2.309396 6.452814 7.903251 7.752071 4.739284 23 C 7.345305 5.140045 5.021093 14.398218 4.310249 24 C 2.448620 6.839891 8.752377 5.378741 5.506459 25 C 6.510248 1.320293 1.352130 12.080372 4.057653 26 C 3.734684 7.966503 9.785606 4.820146 6.773435 27 C 2.820812 6.752747 8.847834 4.820413 5.596282 28 C 4.865489 8.866558 10.774157 3.501954 7.878161 29 C 4.202281 7.789539 9.926884 3.501660 6.887909 30 C 5.056263 8.790799 10.842788 2.586243 7.931865 31 C 6.448704 9.944499 12.022116 1.159586 9.251732 32 H 3.318629 4.916727 5.905590 10.905241 2.132782 33 H 3.019184 2.715386 4.195969 9.467186 2.150701 34 H 3.978902 3.295434 3.911176 11.036069 2.194125 35 H 2.728371 5.317762 7.084798 9.208609 2.809904 36 H 4.013547 5.452105 6.765655 10.960577 2.750908 37 H 3.219030 6.383896 7.831050 10.050946 3.485432 38 H 3.790814 2.022646 4.123564 9.719088 1.926988 39 H 5.191964 3.546487 4.890358 11.396067 2.708411 40 H 7.568955 5.763618 5.188133 15.011838 4.704352 41 H 7.498668 5.171945 5.591873 13.846737 4.699460 42 H 6.387753 3.221642 2.148695 13.043401 3.915945 43 H 3.348770 7.282140 8.627444 7.722167 5.747025 44 H 7.240194 2.096561 2.144317 12.328413 4.891199 45 H 4.095045 8.302604 9.955723 5.620064 7.044247 46 H 2.439311 6.070835 8.223600 5.636787 4.841473 47 H 5.828651 9.780383 11.619066 3.483949 8.844180 48 H 4.828814 7.990495 10.192980 3.483507 7.232083 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053864 0.000000 15 C 1.500173 2.876679 3.848340 2.482303 0.000000 16 C 3.166209 3.065172 1.390071 3.838187 4.484124 17 C 3.538681 3.648949 1.392209 3.573294 4.871563 18 C 3.660040 4.401534 5.861305 4.259336 2.213818 19 C 4.436958 4.368954 2.443201 4.849396 5.816468 20 C 4.712738 4.803816 2.431764 4.633091 6.126479 21 C 4.793300 2.523224 3.432252 5.994418 5.377193 22 C 3.901908 4.474045 6.137319 4.769765 2.429245 23 C 5.049990 5.066194 2.783843 5.155508 6.497265 24 C 4.920036 5.545519 6.994403 5.290149 3.574140 25 C 5.581893 3.464105 3.998206 6.491667 6.157276 26 C 6.148230 6.642061 8.275875 6.582617 4.716053 27 C 5.194221 5.858411 7.019222 5.293078 4.109439 28 C 7.334994 7.787901 9.378130 7.641130 5.960171 29 C 6.552636 7.128944 8.285243 6.557588 5.491146 30 C 7.512741 8.005035 9.386614 7.634154 6.288139 31 C 8.884454 9.334671 10.684531 8.932030 7.696549 32 H 1.090399 2.801876 2.632336 2.152491 2.108865 33 H 2.847038 1.088493 3.444001 4.169691 2.625815 34 H 2.715828 1.085470 2.893234 4.193722 3.015678 35 H 2.153325 4.161708 3.516794 1.086999 2.720664 36 H 2.163783 4.222155 2.678454 1.088682 3.432408 37 H 2.157582 4.687469 3.994211 1.088447 2.727140 38 H 3.217930 2.428216 2.676499 3.756506 3.736839 39 H 3.718750 3.897131 2.125242 3.561656 4.885984 40 H 5.153796 5.039873 3.415774 5.639963 6.466158 41 H 5.587939 5.716722 3.414003 5.323911 6.974932 42 H 4.944824 2.859055 3.758610 6.230488 5.517233 43 H 4.933333 5.330103 7.130682 5.814602 3.485154 44 H 6.436051 4.443752 4.779769 7.212174 7.011276 45 H 6.334671 6.772643 8.533180 6.911539 4.843303 46 H 4.540588 5.304125 6.188349 4.506052 3.702657 47 H 8.272258 8.666162 10.353224 8.624339 6.853510 48 H 7.012701 7.594275 8.542607 6.864624 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619219 6.743744 0.000000 19 C 1.380356 2.780337 7.973494 0.000000 20 C 2.749484 1.388180 8.081503 2.420999 0.000000 21 C 3.411191 4.181962 6.837492 4.138592 4.803801 22 C 6.632006 7.218705 1.368586 7.986009 8.492540 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888510 7.715628 1.466494 9.231797 9.083902 25 C 4.525962 4.134928 7.348159 5.119650 4.765483 26 C 9.090192 9.062556 2.502832 10.451134 10.430094 27 C 8.093186 7.501544 2.474532 9.380403 8.865635 28 C 10.282690 10.052190 3.768504 11.633545 11.429613 29 C 9.409123 8.664365 3.750664 10.677797 10.015453 30 C 10.430347 9.878540 4.258801 11.741209 11.246261 31 C 11.773297 11.093277 5.685438 13.068108 12.448821 32 H 2.762545 3.831382 4.305309 3.980934 4.797673 33 H 4.117855 4.453413 3.632043 5.440120 5.703948 34 H 2.948167 4.200641 4.652262 4.234416 5.202572 35 H 4.557075 3.782177 4.045581 5.572168 4.940091 36 H 3.380207 2.937133 5.318559 4.155154 3.786873 37 H 4.559448 4.569075 4.300679 5.512995 5.517435 38 H 3.949048 2.841756 4.896188 4.994366 4.150330 39 H 3.343374 1.079620 6.517732 3.859914 2.142392 40 H 2.146494 3.859172 8.638277 1.078888 3.402966 41 H 3.828962 2.159402 8.837535 3.391557 1.079594 42 H 3.353967 4.695484 7.066800 4.018125 5.210589 43 H 7.544370 8.250335 2.210335 8.890067 9.512599 44 H 5.393437 4.647774 8.085993 5.858486 5.159872 45 H 9.205901 9.448167 2.733119 10.573898 10.793906 46 H 7.340238 6.554599 2.660498 8.578741 7.902906 47 H 11.206779 11.074423 4.640827 12.568412 12.452205 48 H 9.752113 8.752592 4.615231 10.962326 10.065360 21 22 23 24 25 21 C 0.000000 22 C 6.794859 0.000000 23 C 4.761394 8.801250 0.000000 24 C 7.897758 2.531738 9.738491 0.000000 25 C 2.087250 7.657519 5.201908 8.123950 0.000000 26 C 8.912045 3.017550 11.033366 1.399133 9.211122 27 C 8.144873 3.765027 9.693223 1.398743 8.035651 28 C 9.995935 4.397303 12.130002 2.417581 10.092678 29 C 9.316050 4.943855 10.919517 2.418359 9.028085 30 C 10.183280 5.202022 12.082843 2.792499 10.012907 31 C 11.438781 6.605202 13.347846 4.219155 11.126557 32 H 4.767294 4.221141 4.829878 5.677535 5.908266 33 H 3.238137 3.781272 6.088227 4.663611 3.880105 34 H 2.642262 4.407052 5.187303 5.938905 4.126775 35 H 6.316350 4.846945 5.700841 4.826869 6.494388 36 H 5.972323 5.788620 4.296138 6.344577 6.424868 37 H 6.863766 4.692653 5.909353 5.329418 7.510092 38 H 3.744353 5.590719 5.039705 5.600782 3.221236 39 H 4.667691 7.183080 3.362910 7.319399 4.212407 40 H 4.590468 8.503290 2.156440 9.960132 5.817966 41 H 5.634730 9.354095 2.137071 9.741051 5.273031 42 H 1.077113 6.822940 4.896175 8.239813 3.143660 43 H 7.510844 1.076284 9.768630 2.937797 8.441414 44 H 3.128142 8.504651 5.726859 8.733905 1.077067 45 H 8.999073 2.718874 11.276376 2.156665 9.516274 46 H 7.570017 4.027603 8.793640 2.139527 7.359037 47 H 10.826012 5.055029 13.115508 3.397024 10.980424 48 H 9.690990 5.882260 11.071094 3.398115 9.190977 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798886 6.118555 8.060097 7.492984 8.367611 33 H 5.703049 5.019605 6.813401 6.250761 7.054025 34 H 6.926581 6.458931 8.164634 7.770939 8.541787 35 H 6.179485 4.576001 7.105038 5.757864 6.928358 36 H 7.654750 6.269171 8.695745 7.498859 8.631319 37 H 6.517836 5.458029 7.591118 6.698817 7.673529 38 H 6.893548 5.307902 7.760134 6.386412 7.542547 39 H 8.694930 6.927778 9.576780 7.998594 9.270927 40 H 11.122736 10.214132 12.353515 11.538815 12.548574 41 H 11.112800 9.389698 12.037529 10.459809 11.744338 42 H 9.189182 8.640758 10.351885 9.866974 10.664766 43 H 2.907819 4.307815 4.240812 5.305469 5.281128 44 H 9.823860 8.506266 10.604127 9.391128 10.408790 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141610 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372400 3.318445 0.000000 34 H 9.911863 2.561013 1.772582 0.000000 35 H 8.163806 3.051389 4.246993 4.686942 0.000000 36 H 9.900554 2.502253 4.720189 4.512598 1.770709 37 H 8.970823 2.478026 4.895068 4.821553 1.768282 38 H 8.715583 4.021781 2.545519 3.482430 3.454949 39 H 10.417544 4.279220 4.488034 4.651782 3.449026 40 H 13.901904 4.516218 6.118420 4.701563 6.455064 41 H 12.882417 5.766752 6.551515 6.203973 5.486517 42 H 11.966206 4.685982 3.630048 2.540458 6.708433 43 H 6.613988 5.154435 4.596489 5.166909 5.905077 44 H 11.435251 6.842523 4.767328 5.174756 7.103102 45 H 4.570224 6.834377 5.857741 6.893448 6.666070 46 H 4.584428 5.546681 4.583420 6.002966 3.685513 47 H 2.667837 8.937479 7.673711 8.976879 8.132725 48 H 2.667356 8.015640 6.771195 8.334088 5.953151 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935827 4.793015 0.000000 39 H 3.063021 4.609918 2.380270 0.000000 40 H 4.976338 6.180871 5.966167 4.938723 0.000000 41 H 4.437156 6.202116 4.704956 2.493162 4.286208 42 H 6.206782 6.988928 4.556947 5.337469 4.234661 43 H 6.830252 5.665618 6.565831 8.234526 9.341561 44 H 7.102228 8.264602 3.738049 4.568017 6.585551 45 H 7.990452 6.771010 7.381308 9.192135 11.158473 46 H 5.410912 4.801485 4.454204 5.926747 9.462290 47 H 9.691123 8.522462 8.767280 10.625002 13.251754 48 H 7.718606 7.074486 6.512877 7.983322 11.879007 41 42 43 44 45 41 H 0.000000 42 H 6.127758 0.000000 43 H 10.392975 7.469435 0.000000 44 H 5.467083 4.156406 9.292239 0.000000 45 H 11.550016 9.157001 2.243611 10.206080 0.000000 46 H 8.379816 8.124977 4.776834 7.802312 4.282164 47 H 13.082069 11.137157 4.688179 11.499428 2.448148 48 H 10.403702 10.326815 6.323736 9.446165 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901103 0.0620181 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3307969334 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2909814575 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3633 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3036 370. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 2 cycles NFock= 2 Conv=0.96D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000616 -0.000003210 -0.000002020 2 9 0.000000401 -0.000003326 -0.000000820 3 9 0.000000053 0.000000038 -0.000000559 4 8 -0.000000231 0.000001426 0.000000633 5 7 -0.000000714 -0.000001832 0.000003173 6 7 0.000000196 0.000000122 -0.000001364 7 7 -0.000000675 -0.000000119 0.000003878 8 7 -0.000000821 -0.000002298 0.000005114 9 7 -0.000000381 0.000004761 0.000000367 10 6 -0.000000046 -0.000000340 0.000000045 11 6 0.000000472 -0.000000627 -0.000001846 12 6 -0.000000122 -0.000001879 0.000001288 13 6 0.000000014 -0.000000190 -0.000000125 14 6 0.000000590 0.000001050 -0.000003063 15 6 0.000000476 -0.000001074 -0.000001764 16 6 0.000000319 -0.000001667 -0.000000616 17 6 -0.000000103 0.000001416 0.000000205 18 6 0.000000378 -0.000000659 -0.000001386 19 6 0.000000212 -0.000001685 -0.000000697 20 6 -0.000000082 0.000001535 0.000000002 21 6 -0.000000547 -0.000002755 0.000003568 22 6 0.000000491 -0.000002532 -0.000001612 23 6 0.000000145 -0.000000029 -0.000000358 24 6 0.000000173 0.000000480 -0.000001033 25 6 -0.000001257 -0.000000433 0.000005152 26 6 0.000000243 -0.000000229 -0.000001028 27 6 -0.000000014 0.000002332 -0.000000559 28 6 0.000000093 0.000000867 -0.000000771 29 6 -0.000000109 0.000003442 -0.000000175 30 6 -0.000000082 0.000002705 -0.000000309 31 6 -0.000000400 0.000003852 0.000000143 32 1 0.000000637 -0.000001804 -0.000002368 33 1 -0.000000231 -0.000001621 0.000001637 34 1 0.000000039 -0.000003152 0.000000794 35 1 0.000000393 0.000002187 -0.000002577 36 1 0.000000588 0.000001335 -0.000003188 37 1 0.000000895 0.000000723 -0.000004425 38 1 -0.000000488 0.000001444 0.000001886 39 1 -0.000000280 0.000002612 0.000000466 40 1 0.000000415 -0.000002887 -0.000001009 41 1 -0.000000242 0.000002785 0.000000243 42 1 -0.000000358 -0.000004163 0.000003021 43 1 0.000000595 -0.000003414 -0.000001663 44 1 -0.000001340 0.000000443 0.000006205 45 1 0.000000394 -0.000001664 -0.000001326 46 1 -0.000000085 0.000002878 -0.000000546 47 1 0.000000127 0.000000293 -0.000000712 48 1 -0.000000347 0.000004861 0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006205 RMS 0.000001819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000037 Search for a local minimum. Step number 146 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= 2.86D-11 DEPred=-1.37D-12 R=-2.08D+01 Trust test=-2.08D+01 RLast= 4.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-2.87632959D-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= 1.41320465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005039 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 0.00000 0.00000 0.00000 2.55155 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 -0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 -0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 -0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 -0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 -0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 -0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 -0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 -0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 0.00000 0.00000 0.00000 0.00000 1.86440 A3 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A4 1.91285 -0.00000 0.00000 -0.00000 -0.00000 1.91285 A5 2.26836 0.00000 0.00000 0.00000 0.00000 2.26836 A6 1.95327 0.00000 0.00000 0.00000 0.00000 1.95327 A7 1.79047 -0.00000 0.00000 0.00000 0.00000 1.79047 A8 1.79172 0.00000 0.00000 0.00000 0.00000 1.79172 A9 1.87203 0.00000 0.00000 0.00000 0.00000 1.87204 A10 1.89699 -0.00000 0.00000 -0.00000 -0.00000 1.89699 A11 1.92939 0.00000 0.00000 -0.00000 -0.00000 1.92939 A12 1.92145 0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91219 -0.00000 0.00000 0.00000 0.00000 1.91219 A14 1.93088 -0.00000 0.00000 0.00000 0.00000 1.93088 A15 1.93906 -0.00000 0.00000 -0.00000 -0.00000 1.93906 A16 1.94826 0.00000 0.00000 -0.00000 -0.00000 1.94826 A17 1.85396 0.00000 0.00000 0.00000 0.00000 1.85396 A18 1.92373 -0.00000 0.00000 0.00000 0.00000 1.92373 A19 1.91261 0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.88394 -0.00000 0.00000 0.00000 0.00000 1.88394 A21 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A22 1.90162 0.00000 0.00000 -0.00000 -0.00000 1.90162 A23 1.88101 0.00000 0.00000 0.00000 0.00000 1.88101 A24 1.89126 0.00000 0.00000 -0.00000 -0.00000 1.89125 A25 1.95427 0.00000 0.00000 0.00000 0.00000 1.95427 A26 1.90673 -0.00000 0.00000 0.00000 0.00000 1.90673 A27 2.13819 -0.00000 0.00000 -0.00000 -0.00000 2.13819 A28 2.11118 0.00000 0.00000 0.00000 0.00000 2.11118 A29 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 A30 1.91725 0.00000 0.00000 -0.00000 -0.00000 1.91725 A31 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 A32 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A33 1.90154 -0.00000 0.00000 -0.00000 -0.00000 1.90154 A34 1.89801 -0.00000 0.00000 -0.00000 -0.00000 1.89801 A35 1.89487 -0.00000 0.00000 -0.00000 -0.00000 1.89487 A36 1.98688 0.00000 0.00000 0.00000 0.00000 1.98688 A37 2.11701 -0.00000 0.00000 0.00000 0.00000 2.11701 A38 2.17928 -0.00000 0.00000 -0.00000 -0.00000 2.17928 A39 2.07532 -0.00000 0.00000 -0.00000 -0.00000 2.07532 A40 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04814 A41 2.15969 0.00000 0.00000 0.00000 0.00000 2.15969 A42 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A43 2.06007 0.00000 0.00000 0.00000 0.00000 2.06007 A44 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A45 2.00006 -0.00000 0.00000 0.00000 0.00000 2.00006 A46 2.07577 -0.00000 0.00000 -0.00000 -0.00000 2.07577 A47 2.20735 0.00000 0.00000 0.00000 0.00000 2.20735 A48 2.04396 -0.00000 0.00000 -0.00000 -0.00000 2.04396 A49 2.11342 0.00000 0.00000 -0.00000 -0.00000 2.11342 A50 2.12580 0.00000 0.00000 0.00000 0.00000 2.12580 A51 2.06677 0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12228 0.00000 0.00000 0.00000 0.00000 2.12228 A53 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A54 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A55 2.14138 -0.00000 0.00000 0.00000 0.00000 2.14138 A56 2.21589 -0.00000 0.00000 -0.00000 -0.00000 2.21589 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10740 0.00000 0.00000 0.00000 0.00000 2.10740 A59 2.25156 0.00000 0.00000 -0.00000 -0.00000 2.25156 A60 2.06724 0.00000 0.00000 0.00000 0.00000 2.06724 A61 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A62 2.13285 -0.00000 0.00000 0.00000 0.00000 2.13285 A63 2.12396 0.00000 0.00000 0.00000 0.00000 2.12396 A64 2.08457 0.00000 0.00000 -0.00000 -0.00000 2.08456 A65 2.07466 -0.00000 0.00000 0.00000 0.00000 2.07466 A66 2.00363 -0.00000 0.00000 -0.00000 -0.00000 2.00363 A67 2.12317 0.00000 0.00000 0.00000 0.00000 2.12317 A68 2.15637 0.00000 0.00000 -0.00000 -0.00000 2.15637 A69 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10857 A70 2.09974 0.00000 0.00000 -0.00000 -0.00000 2.09974 A71 2.07486 0.00000 0.00000 0.00000 0.00000 2.07486 A72 2.10908 -0.00000 0.00000 -0.00000 -0.00000 2.10908 A73 2.07370 -0.00000 0.00000 -0.00000 -0.00000 2.07370 A74 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A75 2.09040 0.00000 0.00000 -0.00000 -0.00000 2.09040 A76 2.09970 -0.00000 0.00000 0.00000 0.00000 2.09970 A77 2.09308 0.00000 0.00000 0.00000 0.00000 2.09308 A78 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A79 2.10072 -0.00000 0.00000 0.00000 0.00000 2.10072 A80 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A81 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A82 2.09419 0.00000 0.00000 -0.00000 -0.00000 2.09419 A83 2.09518 -0.00000 0.00000 -0.00000 -0.00000 2.09518 A84 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 A85 3.14202 0.00000 0.00000 0.00000 0.00000 3.14203 D1 0.00568 -0.00000 0.00000 -0.00000 -0.00000 0.00568 D2 -3.13061 -0.00000 0.00000 -0.00000 -0.00000 -3.13061 D3 -0.00497 0.00000 0.00000 0.00000 0.00000 -0.00497 D4 3.13808 0.00000 0.00000 -0.00001 -0.00001 3.13807 D5 -2.89022 -0.00000 0.00000 0.00000 0.00000 -2.89022 D6 -0.81325 0.00000 0.00000 0.00000 0.00000 -0.81325 D7 1.30911 0.00000 0.00000 0.00000 0.00000 1.30911 D8 3.02681 -0.00000 0.00000 0.00000 0.00000 3.02681 D9 0.01442 -0.00000 0.00000 -0.00000 -0.00000 0.01442 D10 -1.01124 -0.00000 0.00000 -0.00000 -0.00000 -1.01125 D11 1.06462 -0.00000 0.00000 -0.00000 -0.00000 1.06462 D12 3.13166 -0.00000 0.00000 -0.00000 -0.00000 3.13166 D13 1.97131 0.00000 0.00000 0.00000 0.00000 1.97131 D14 -2.23601 -0.00000 0.00000 -0.00000 -0.00000 -2.23601 D15 -0.16897 0.00000 0.00000 0.00000 0.00000 -0.16897 D16 -0.02078 0.00000 0.00000 0.00000 0.00000 -0.02078 D17 3.12736 0.00000 0.00000 -0.00000 -0.00000 3.12736 D18 -3.01615 0.00000 0.00000 -0.00000 -0.00000 -3.01615 D19 0.13199 0.00000 0.00000 -0.00000 -0.00000 0.13198 D20 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00465 D21 3.13141 0.00000 0.00000 0.00000 0.00000 3.13142 D22 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D23 -3.13929 -0.00000 0.00000 0.00000 0.00000 -3.13929 D24 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00381 D25 3.13251 0.00000 0.00000 0.00000 0.00000 3.13252 D26 0.01703 -0.00000 0.00000 -0.00000 -0.00000 0.01703 D27 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13887 0.00000 0.00000 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0.87249 0.00000 0.00000 0.00000 0.00000 0.87249 D67 -0.18667 0.00000 0.00000 0.00000 0.00000 -0.18667 D68 2.96083 -0.00000 0.00000 0.00000 0.00000 2.96083 D69 0.00557 0.00000 0.00000 -0.00000 -0.00000 0.00557 D70 3.13868 0.00000 0.00000 0.00000 0.00000 3.13868 D71 -3.13563 -0.00000 0.00000 -0.00000 -0.00000 -3.13563 D72 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D73 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D74 0.00761 -0.00000 0.00000 -0.00000 -0.00000 0.00761 D75 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D76 -3.13437 0.00000 0.00000 0.00000 0.00000 -3.13437 D77 3.13573 0.00000 0.00000 0.00000 0.00000 3.13573 D78 -0.00305 0.00000 0.00000 0.00000 0.00000 -0.00305 D79 0.00250 0.00000 0.00000 -0.00000 -0.00000 0.00250 D80 -3.13628 -0.00000 0.00000 -0.00000 -0.00000 -3.13628 D81 0.00087 0.00000 0.00000 -0.00000 -0.00000 0.00086 D82 -3.14060 0.00000 0.00000 -0.00000 -0.00000 -3.14060 D83 3.13587 -0.00000 0.00000 -0.00000 -0.00000 3.13587 D84 -0.00559 -0.00000 0.00000 -0.00000 -0.00000 -0.00559 D85 0.00358 -0.00000 0.00000 -0.00000 -0.00000 0.00358 D86 -3.13963 0.00000 0.00000 0.00001 0.00001 -3.13962 D87 -3.13977 -0.00000 0.00000 -0.00001 -0.00001 -3.13977 D88 0.00021 0.00000 0.00000 0.00001 0.00001 0.00021 D89 -3.07211 0.00000 0.00000 0.00008 0.00008 -3.07202 D90 0.06918 0.00000 0.00000 0.00008 0.00008 0.06926 D91 0.07131 0.00000 0.00000 0.00009 0.00009 0.07140 D92 -3.07059 0.00000 0.00000 0.00009 0.00009 -3.07050 D93 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D94 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D95 -0.00254 -0.00000 0.00000 0.00000 0.00000 -0.00254 D96 3.13806 0.00000 0.00000 0.00000 0.00000 3.13806 D97 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D98 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D99 -0.00204 -0.00000 0.00000 0.00000 0.00000 -0.00204 D100 3.14057 -0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13968 -0.00000 0.00000 0.00000 0.00000 -3.13968 D102 0.00713 0.00000 0.00000 0.00001 0.00001 0.00714 D103 0.00222 -0.00000 0.00000 0.00000 0.00000 0.00222 D104 -3.13416 0.00000 0.00000 0.00001 0.00001 -3.13415 D105 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D106 0.00050 0.00000 0.00000 -0.00000 -0.00000 0.00050 D107 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D108 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D109 -0.00167 0.00000 0.00000 -0.00000 -0.00000 -0.00167 D110 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14042 D111 3.13478 -0.00000 0.00000 -0.00001 -0.00001 3.13477 D112 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D113 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D114 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D115 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D120 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000329 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.490820D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747132 -1.563746 2.599367 2 9 0 -3.557646 -0.956614 1.729432 3 9 0 -6.923122 -0.957293 -1.513416 4 8 0 -0.782899 0.324087 -1.209755 5 7 0 -2.191453 1.985879 0.816335 6 7 0 1.565468 -1.040959 0.233180 7 7 0 -1.983729 2.729473 -0.291370 8 7 0 -3.807513 3.454273 0.812037 9 7 0 8.668227 0.759151 -1.745523 10 6 0 -1.504157 -0.181152 -0.113043 11 6 0 -0.862870 -1.542491 0.272674 12 6 0 -1.381606 0.814062 1.060325 13 6 0 -2.968658 -0.393867 -0.487142 14 6 0 -0.774667 -2.470216 -0.935742 15 6 0 0.493710 -1.360414 0.886725 16 6 0 -3.929640 -0.773782 0.442629 17 6 0 -3.407226 -0.212318 -1.795938 18 6 0 2.658690 -0.932236 1.061406 19 6 0 -5.260511 -0.969859 0.133244 20 6 0 -4.733901 -0.398517 -2.159677 21 6 0 -3.287277 2.421196 1.450448 22 6 0 2.399406 -1.179294 2.382301 23 6 0 -5.637018 -0.774508 -1.183382 24 6 0 3.956222 -0.572927 0.480106 25 6 0 -2.977924 3.597056 -0.246098 26 6 0 5.120907 -0.526580 1.254014 27 6 0 4.038260 -0.267989 -0.882525 28 6 0 6.333177 -0.183653 0.688062 29 6 0 5.245813 0.075552 -1.460227 30 6 0 6.401973 0.119878 -0.675909 31 6 0 7.652158 0.472718 -1.265734 32 1 0 -1.515925 -1.984378 1.025817 33 1 0 -0.339414 1.116167 1.146262 34 1 0 -1.705993 0.376740 1.999350 35 1 0 -0.102080 -2.047194 -1.677527 36 1 0 -1.756505 -2.606827 -1.385809 37 1 0 -0.393710 -3.443804 -0.632897 38 1 0 -1.027704 1.259998 -1.300209 39 1 0 -2.679598 0.076285 -2.539472 40 1 0 -5.971673 -1.260272 0.890811 41 1 0 -5.066785 -0.256807 -3.176844 42 1 0 -3.654560 1.967369 2.355609 43 1 0 3.074144 -1.158184 3.220556 44 1 0 -3.100054 4.356490 -1.000034 45 1 0 5.085417 -0.764487 2.307516 46 1 0 3.139006 -0.303841 -1.478803 47 1 0 7.227505 -0.151500 1.293050 48 1 0 5.300202 0.310154 -2.513398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433567 0.000000 3 F 8.724423 4.673595 0.000000 4 O 4.518221 4.240075 6.279847 0.000000 5 N 4.941085 3.370236 6.039758 2.974999 0.000000 6 N 2.557699 5.337807 8.666818 3.075749 4.859657 7 N 5.851982 4.488663 6.283569 2.841004 1.350220 8 N 7.008556 4.512202 5.880192 4.799375 2.183541 9 N 9.328326 12.825410 15.687262 9.476292 11.225000 10 C 3.786428 2.865811 5.650541 1.406505 2.456042 11 C 2.829498 3.118849 6.345016 2.384974 3.809212 12 C 3.543183 2.884120 6.361622 2.398288 1.445178 13 C 4.970137 2.361523 4.124132 2.411466 2.822461 14 C 3.954056 4.139942 6.358155 2.807718 4.993379 15 C 1.743190 4.157727 7.805932 2.976995 4.291006 16 C 5.210351 1.351913 3.580603 3.719901 3.282785 17 C 6.197076 3.606222 3.605042 2.741976 3.624106 18 C 2.533413 6.252175 9.921766 4.310574 5.665628 19 C 6.521214 2.334039 2.340069 4.850459 4.315335 20 C 7.351734 4.101246 2.350015 4.127339 4.583234 21 C 5.785866 3.400078 5.780834 4.212655 1.338817 22 C 1.710243 5.996858 10.106207 5.028925 5.791939 23 C 7.462537 3.583495 1.340296 4.976955 4.846702 24 C 3.971303 7.626680 11.067158 5.110727 6.667417 25 C 6.971843 4.997470 6.157335 4.056981 2.084033 26 C 4.692078 8.702198 12.365387 6.453581 7.744328 27 C 4.963273 8.061905 11.001138 4.868388 6.839252 28 C 6.063138 9.975486 13.460107 7.382279 8.797309 29 C 6.277398 9.420201 12.212803 6.039029 8.009057 30 C 6.748278 10.302355 13.394770 7.207571 8.919402 31 C 8.171020 11.690753 14.647356 8.436552 10.174544 32 H 2.788265 2.391652 6.061384 3.296076 4.032760 33 H 3.236361 3.872147 7.397183 2.524853 2.072510 34 H 3.184860 2.297674 6.429432 3.339645 2.055364 35 H 4.387107 4.973699 6.909517 2.511035 5.181747 36 H 4.820565 3.958793 5.425051 3.093406 5.111904 37 H 3.909434 4.666606 7.042106 3.831610 5.900306 38 H 5.131303 4.526887 6.302204 0.971618 2.522097 39 H 6.390606 4.478994 4.486488 2.329596 3.891821 40 H 6.939279 2.573522 2.603336 5.817727 4.983282 41 H 8.299056 5.180615 2.589143 4.749585 5.407647 42 H 5.648282 2.991850 5.848632 4.864014 2.123767 43 H 2.442404 6.800347 11.063280 6.058181 6.587254 44 H 7.925006 5.990697 6.566254 4.655477 3.121626 45 H 4.420940 8.664504 12.603241 6.927721 7.920920 46 H 4.892841 7.454129 10.083383 3.980957 6.238931 47 H 6.759892 10.823961 14.448729 8.405759 9.670182 48 H 7.098051 9.902919 12.329478 6.221238 8.367800 6 7 8 9 10 6 N 0.000000 7 N 5.204623 0.000000 8 N 7.029303 2.251451 0.000000 9 N 7.589786 10.929816 13.017253 0.000000 10 C 3.206514 2.955254 4.401992 10.345364 0.000000 11 C 2.479902 4.452432 5.824902 10.010618 1.553470 12 C 3.579178 2.420420 3.594077 10.434315 1.543458 13 C 4.636366 3.280802 4.147254 11.761381 1.526421 14 C 2.980837 5.377156 6.881312 10.012633 2.539449 15 C 1.295314 4.924712 6.456571 8.845565 2.526196 16 C 5.505584 4.074079 4.245918 12.878049 2.557919 17 C 5.434303 3.597805 4.517262 12.114572 2.540625 18 C 1.375832 6.065490 7.817635 6.845011 4.390074 19 C 6.827080 4.960106 4.705837 14.160825 3.846155 20 C 6.769087 4.564902 4.953107 13.458408 3.829779 21 C 6.084192 2.197318 1.321158 12.486421 3.520830 22 C 2.309397 6.452817 7.903260 7.752072 4.739286 23 C 7.345301 5.140048 5.021093 14.398200 4.310248 24 C 2.448619 6.839886 8.752377 5.378740 5.506456 25 C 6.510245 1.320293 1.352130 12.080348 4.057654 26 C 3.734681 7.966551 9.785664 4.820146 6.773451 27 C 2.820812 6.752673 8.847764 4.820413 5.596251 28 C 4.865485 8.866595 10.774204 3.501953 7.878171 29 C 4.202280 7.789467 9.926814 3.501660 6.887880 30 C 5.056261 8.790782 10.842776 2.586243 7.931856 31 C 6.448702 9.944478 12.022099 1.159586 9.251721 32 H 3.318628 4.916727 5.905590 10.905239 2.132783 33 H 3.019186 2.715384 4.195969 9.467179 2.150700 34 H 3.978905 3.295434 3.911177 11.036066 2.194125 35 H 2.728374 5.317761 7.084794 9.208609 2.809901 36 H 4.013548 5.452112 6.765655 10.960577 2.750911 37 H 3.219027 6.383897 7.831050 10.050944 3.485432 38 H 3.790808 2.022645 4.123562 9.719066 1.926989 39 H 5.191956 3.546491 4.890358 11.396042 2.708411 40 H 7.568954 5.763620 5.188133 15.011828 4.704351 41 H 7.498662 5.171949 5.591874 13.846711 4.699459 42 H 6.387756 3.221642 2.148695 13.043395 3.915944 43 H 3.348770 7.282141 8.627452 7.722168 5.747026 44 H 7.240191 2.096562 2.144317 12.328383 4.891200 45 H 4.095040 8.302698 9.955832 5.620065 7.044279 46 H 2.439313 6.070700 8.223472 5.636788 4.841416 47 H 5.828647 9.780451 11.619148 3.483948 8.844201 48 H 4.828814 7.990379 10.192864 3.483507 7.232039 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524377 0.000000 14 C 1.526015 3.890905 3.053861 0.000000 15 C 1.500173 2.876681 3.848340 2.482303 0.000000 16 C 3.166209 3.065171 1.390070 3.838183 4.484125 17 C 3.538681 3.648949 1.392209 3.573291 4.871561 18 C 3.660040 4.401539 5.861305 4.259334 2.213818 19 C 4.436958 4.368954 2.443202 4.849391 5.816470 20 C 4.712737 4.803815 2.431764 4.633086 6.126478 21 C 4.793300 2.523224 3.432252 5.994417 5.377195 22 C 3.901908 4.474052 6.137322 4.769763 2.429245 23 C 5.049989 5.066193 2.783843 5.155503 6.497265 24 C 4.920033 5.545521 6.994398 5.290147 3.574139 25 C 5.581893 3.464106 3.998206 6.491667 6.157275 26 C 6.148226 6.642101 8.275887 6.582595 4.716051 27 C 5.194219 5.858365 7.019193 5.293100 4.109437 28 C 7.334990 7.787933 9.378137 7.641111 5.960169 29 C 6.552633 7.128903 8.285215 6.557606 5.491144 30 C 7.512737 8.005030 9.386602 7.634152 6.288137 31 C 8.884450 9.334664 10.684517 8.932028 7.696546 32 H 1.090399 2.801874 2.632338 2.152491 2.108865 33 H 2.847038 1.088493 3.444000 4.169692 2.625816 34 H 2.715828 1.085470 2.893234 4.193721 3.015681 35 H 2.153325 4.161707 3.516786 1.086999 2.720666 36 H 2.163783 4.222156 2.678453 1.088682 3.432408 37 H 2.157582 4.687468 3.994211 1.088447 2.727138 38 H 3.217931 2.428215 2.676500 3.756510 3.736836 39 H 3.718750 3.897131 2.125242 3.561654 4.885981 40 H 5.153796 5.039872 3.415773 5.639958 6.466159 41 H 5.587939 5.716722 3.414003 5.323907 6.974930 42 H 4.944823 2.859055 3.758607 6.230485 5.517237 43 H 4.933333 5.330109 7.130685 5.814601 3.485155 44 H 6.436051 4.443753 4.779771 7.212175 7.011276 45 H 6.334665 6.772716 8.533206 6.911499 4.843299 46 H 4.540587 5.304037 6.188300 4.506100 3.702656 47 H 8.272254 8.666214 10.353240 8.624310 6.853508 48 H 7.012699 7.594207 8.542565 6.864656 6.119968 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619221 6.743740 0.000000 19 C 1.380356 2.780337 7.973496 0.000000 20 C 2.749483 1.388180 8.081499 2.420999 0.000000 21 C 3.411190 4.181962 6.837499 4.138591 4.803801 22 C 6.632013 7.218705 1.368586 7.986016 8.492541 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888509 7.715620 1.466493 9.231795 9.083893 25 C 4.525962 4.134929 7.348161 5.119651 4.765485 26 C 9.090207 9.062562 2.502832 10.451146 10.430097 27 C 8.093163 7.501512 2.474531 9.380381 8.865605 28 C 10.282699 10.052191 3.768504 11.633553 11.429611 29 C 9.409100 8.664332 3.750663 10.677774 10.015421 30 C 10.430340 9.878523 4.258800 11.741201 11.246244 31 C 11.773288 11.093257 5.685437 13.068097 12.448800 32 H 2.762548 3.831385 4.305308 3.980936 4.797676 33 H 4.117854 4.453412 3.632049 5.440120 5.703947 34 H 2.948166 4.200642 4.652270 4.234416 5.202572 35 H 4.557067 3.782166 4.045583 5.572158 4.940078 36 H 3.380201 2.937135 5.318558 4.155146 3.786871 37 H 4.559449 4.569074 4.300673 5.512996 5.517435 38 H 3.949048 2.841758 4.896184 4.994367 4.150331 39 H 3.343373 1.079620 6.517726 3.859915 2.142392 40 H 2.146494 3.859172 8.638279 1.078888 3.402966 41 H 3.828962 2.159402 8.837529 3.391557 1.079593 42 H 3.353963 4.695482 7.066809 4.018121 5.210586 43 H 7.544377 8.250335 2.210335 8.890075 9.512600 44 H 5.393438 4.647776 8.085993 5.858488 5.159875 45 H 9.205929 9.448185 2.733118 10.573923 10.793922 46 H 7.340197 6.554548 2.660497 8.578703 7.902861 47 H 11.206798 11.074432 4.640827 12.568429 12.452212 48 H 9.752077 8.752545 4.615230 10.962290 10.065315 21 22 23 24 25 21 C 0.000000 22 C 6.794870 0.000000 23 C 4.761394 8.801254 0.000000 24 C 7.897761 2.531739 9.738485 0.000000 25 C 2.087251 7.657525 5.201910 8.123947 0.000000 26 C 8.912101 3.017554 11.033373 1.399133 9.211176 27 C 8.144813 3.765024 9.693198 1.398743 8.035574 28 C 9.995980 4.397306 12.130004 2.417581 10.092721 29 C 9.315992 4.943853 10.919490 2.418359 9.028009 30 C 10.183272 5.202022 12.082830 2.792498 10.012890 31 C 11.438770 6.605202 13.347829 4.219155 11.126535 32 H 4.767293 4.221141 4.829881 5.677534 5.908267 33 H 3.238137 3.781279 6.088226 4.663614 3.880104 34 H 2.642263 4.407063 5.187303 5.938910 4.126776 35 H 6.316346 4.846947 5.700829 4.826869 6.494385 36 H 5.972323 5.788618 4.296132 6.344576 6.424872 37 H 6.863766 4.692646 5.909353 5.329411 7.510092 38 H 3.744351 5.590717 5.039706 5.600773 3.221234 39 H 4.667691 7.183078 3.362910 7.319387 4.212409 40 H 4.590467 8.503297 2.156441 9.960131 5.817967 41 H 5.634730 9.354095 2.137071 9.741041 5.273033 42 H 1.077113 6.822955 4.896171 8.239819 3.143660 43 H 7.510854 1.076284 9.768635 2.937797 8.441417 44 H 3.128142 8.504655 5.726862 8.733899 1.077067 45 H 8.999175 2.718880 11.276395 2.156665 9.516379 46 H 7.569904 4.027598 8.793600 2.139527 7.358898 47 H 10.826088 5.055033 13.115518 3.397023 10.980502 48 H 9.690892 5.882257 11.071054 3.398115 9.190851 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446643 1.426657 32 H 6.798882 6.118556 8.060093 7.492985 8.367609 33 H 5.703099 5.019551 6.813439 6.250714 7.054020 34 H 6.926621 6.458895 8.164667 7.770907 8.541786 35 H 6.179466 4.576026 7.105022 5.757884 6.928359 36 H 7.654730 6.269191 8.695728 7.498876 8.631318 37 H 6.517794 5.458065 7.591083 6.698847 7.673525 38 H 6.893572 5.307843 7.760150 6.386355 7.542528 39 H 8.694933 6.927742 9.576777 7.998556 9.270906 40 H 11.122749 10.214113 12.353524 11.538794 12.548567 41 H 11.112801 9.389668 12.037524 10.459775 11.744317 42 H 9.189239 8.640707 10.351932 9.866925 10.664764 43 H 2.907826 4.307812 4.240817 5.305466 5.281129 44 H 9.823915 8.506182 10.604170 9.391044 10.408769 45 H 1.080614 3.394026 2.125301 3.863583 3.378793 46 H 3.383169 1.079579 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400034 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764336 0.000000 33 H 8.372393 3.318443 0.000000 34 H 9.911860 2.561010 1.772583 0.000000 35 H 8.163806 3.051389 4.246995 4.686942 0.000000 36 H 9.900553 2.502251 4.720192 4.512596 1.770709 37 H 8.970820 2.478028 4.895068 4.821553 1.768281 38 H 8.715561 4.021782 2.545516 3.482429 3.454949 39 H 10.417520 4.279223 4.488033 4.651783 3.449016 40 H 13.901895 4.516220 6.118419 4.701562 6.455054 41 H 12.882393 5.766755 6.551514 6.203973 5.486504 42 H 11.966201 4.685980 3.630049 2.540459 6.708429 43 H 6.613989 5.154436 4.596493 5.166919 5.905079 44 H 11.435224 6.842524 4.767327 5.174757 7.103099 45 H 4.570224 6.834369 5.857829 6.893520 6.666036 46 H 4.584428 5.546684 4.583317 6.002895 3.685568 47 H 2.667837 8.937473 7.673773 8.976931 8.132700 48 H 2.667356 8.015642 6.771118 8.334033 5.953186 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935838 4.793017 0.000000 39 H 3.063026 4.609917 2.380273 0.000000 40 H 4.976328 6.180871 5.966168 4.938723 0.000000 41 H 4.437156 6.202116 4.704958 2.493162 4.286209 42 H 6.206778 6.988927 4.556945 5.337468 4.234657 43 H 6.830251 5.665613 6.565827 8.234523 9.341570 44 H 7.102234 8.264603 3.738048 4.568020 6.585553 45 H 7.990417 6.770938 7.381360 9.192151 11.158498 46 H 5.410954 4.801563 4.454095 5.926690 9.462256 47 H 9.691096 8.522409 8.767314 10.625008 13.251772 48 H 7.718637 7.074541 6.512790 7.983269 11.878975 41 42 43 44 45 41 H 0.000000 42 H 6.127755 0.000000 43 H 10.392975 7.469449 0.000000 44 H 5.467087 4.156406 9.292240 0.000000 45 H 11.550028 9.157103 2.243626 10.206186 0.000000 46 H 8.379770 8.124878 4.776827 7.802164 4.282163 47 H 13.082072 11.137234 4.688187 11.499508 2.448150 48 H 10.403654 10.326730 6.323732 9.446026 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901097 0.0620183 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3312953172 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2914798337 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.chk" B after Tr= 0.000000 0.000003 -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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1643. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3633 238. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1643. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 1457 486. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000723 -0.000003436 -0.000002048 2 9 0.000000356 -0.000003271 -0.000000897 3 9 0.000000309 0.000000067 -0.000000424 4 8 -0.000000145 0.000001155 0.000000686 5 7 0.000000127 -0.000001306 0.000002689 6 7 0.000000510 0.000000117 -0.000001460 7 7 -0.000001185 -0.000000411 0.000003779 8 7 -0.000001174 -0.000001943 0.000005013 9 7 -0.000000330 0.000004902 0.000000329 10 6 0.000000192 -0.000000085 -0.000000160 11 6 0.000000321 -0.000000555 -0.000001825 12 6 -0.000000246 -0.000001594 0.000001437 13 6 0.000000070 -0.000000229 -0.000000157 14 6 0.000000610 0.000000910 -0.000003199 15 6 0.000000297 -0.000000971 -0.000001586 16 6 -0.000000093 -0.000001907 -0.000000281 17 6 -0.000000191 0.000001433 -0.000000013 18 6 0.000000148 -0.000000757 -0.000001269 19 6 0.000000545 -0.000001634 -0.000000567 20 6 -0.000000193 0.000001502 0.000000074 21 6 -0.000000968 -0.000003085 0.000003696 22 6 0.000000615 -0.000002335 -0.000001709 23 6 -0.000000160 -0.000000014 -0.000000665 24 6 0.000000274 0.000000467 -0.000000781 25 6 -0.000000613 -0.000000700 0.000005493 26 6 0.000000261 -0.000000245 -0.000000969 27 6 -0.000000026 0.000002328 -0.000000805 28 6 0.000000092 0.000000876 -0.000000492 29 6 -0.000000257 0.000003420 -0.000000321 30 6 -0.000000112 0.000002802 -0.000000334 31 6 -0.000000349 0.000003625 0.000000143 32 1 0.000000612 -0.000001774 -0.000002425 33 1 -0.000000264 -0.000001649 0.000001694 34 1 0.000000041 -0.000003172 0.000000780 35 1 0.000000443 0.000002220 -0.000002604 36 1 0.000000600 0.000001366 -0.000003156 37 1 0.000000876 0.000000742 -0.000004394 38 1 -0.000000576 0.000001415 0.000001961 39 1 -0.000000259 0.000002624 0.000000493 40 1 0.000000357 -0.000002884 -0.000001046 41 1 -0.000000214 0.000002789 0.000000226 42 1 -0.000000390 -0.000004212 0.000003230 43 1 0.000000566 -0.000003420 -0.000001725 44 1 -0.000001339 0.000000424 0.000006204 45 1 0.000000402 -0.000001600 -0.000001400 46 1 -0.000000044 0.000002825 -0.000000544 47 1 0.000000123 0.000000347 -0.000000708 48 1 -0.000000341 0.000004830 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006204 RMS 0.000001821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000371 RMS 0.000000080 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= -7.28D-12 DEPred=-2.49D-11 R= 2.92D-01 Trust test= 2.92D-01 RLast= 1.75D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-7.88152555D-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: 0.48083 0.51917 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002530 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 -0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 -0.00000 0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 -0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 -0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55155 -0.00000 -0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 -0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 0.00000 2.59995 R12 2.49499 -0.00000 -0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 -0.00000 0.00000 -0.00000 0.00000 2.93563 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 -0.00000 -0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 -0.00000 -0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 0.00000 -0.00000 0.00000 -0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 0.00000 -0.00000 0.00000 0.00000 2.63089 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 -0.00000 -0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 -0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 -0.00000 -0.00000 0.00000 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2.04158 0.00000 0.00000 -0.00000 0.00000 2.04158 R51 2.69599 -0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 0.00000 0.00000 0.00000 0.00000 1.56033 A2 1.86440 -0.00000 -0.00000 -0.00000 -0.00000 1.86440 A3 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A4 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A5 2.26836 -0.00000 -0.00000 -0.00000 -0.00000 2.26836 A6 1.95327 -0.00000 -0.00000 -0.00000 -0.00000 1.95327 A7 1.79047 -0.00000 -0.00000 -0.00000 -0.00000 1.79047 A8 1.79172 -0.00000 -0.00000 -0.00000 -0.00000 1.79172 A9 1.87204 -0.00000 -0.00000 -0.00000 -0.00000 1.87203 A10 1.89699 0.00000 0.00000 0.00000 0.00000 1.89699 A11 1.92939 0.00000 0.00000 0.00000 0.00000 1.92939 A12 1.92145 -0.00000 0.00000 -0.00000 0.00000 1.92145 A13 1.91219 0.00000 -0.00000 -0.00000 -0.00000 1.91219 A14 1.93088 0.00000 -0.00000 0.00000 0.00000 1.93088 A15 1.93906 0.00000 0.00000 0.00000 0.00000 1.93906 A16 1.94826 -0.00000 0.00000 0.00000 0.00000 1.94826 A17 1.85396 -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 0.000165 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.330312D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747131 -1.563760 2.599357 2 9 0 -3.557644 -0.956618 1.729431 3 9 0 -6.923127 -0.957283 -1.513409 4 8 0 -0.782901 0.324089 -1.209758 5 7 0 -2.191449 1.985876 0.816342 6 7 0 1.565467 -1.040960 0.233173 7 7 0 -1.983730 2.729472 -0.291363 8 7 0 -3.807509 3.454271 0.812055 9 7 0 8.668232 0.759152 -1.745514 10 6 0 -1.504158 -0.181152 -0.113047 11 6 0 -0.862870 -1.542493 0.272663 12 6 0 -1.381603 0.814058 1.060325 13 6 0 -2.968660 -0.393864 -0.487143 14 6 0 -0.774668 -2.470213 -0.935757 15 6 0 0.493709 -1.360419 0.886716 16 6 0 -3.929640 -0.773782 0.442630 17 6 0 -3.407231 -0.212311 -1.795937 18 6 0 2.658689 -0.932239 1.061401 19 6 0 -5.260512 -0.969857 0.133247 20 6 0 -4.733907 -0.398507 -2.159674 21 6 0 -3.287271 2.421192 1.450460 22 6 0 2.399404 -1.179303 2.382294 23 6 0 -5.637022 -0.774501 -1.183378 24 6 0 3.956222 -0.572927 0.480104 25 6 0 -2.977923 3.597057 -0.246083 26 6 0 5.120897 -0.526533 1.254025 27 6 0 4.038271 -0.268036 -0.882537 28 6 0 6.333168 -0.183606 0.688076 29 6 0 5.245826 0.075504 -1.460236 30 6 0 6.401976 0.119877 -0.675905 31 6 0 7.652162 0.472716 -1.265728 32 1 0 -1.515926 -1.984383 1.025804 33 1 0 -0.339411 1.116161 1.146261 34 1 0 -1.705988 0.376733 1.999349 35 1 0 -0.102077 -2.047189 -1.677538 36 1 0 -1.756505 -2.606817 -1.385827 37 1 0 -0.393715 -3.443803 -0.632915 38 1 0 -1.027708 1.260000 -1.300210 39 1 0 -2.679604 0.076294 -2.539471 40 1 0 -5.971673 -1.260272 0.890814 41 1 0 -5.066793 -0.256794 -3.176840 42 1 0 -3.654549 1.967363 2.355622 43 1 0 3.074142 -1.158200 3.220549 44 1 0 -3.100056 4.356493 -1.000017 45 1 0 5.085397 -0.764400 2.307536 46 1 0 3.139025 -0.303923 -1.478824 47 1 0 7.227488 -0.151416 1.293074 48 1 0 5.300224 0.310070 -2.513415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433563 0.000000 3 F 8.724420 4.673594 0.000000 4 O 4.518222 4.240076 6.279847 0.000000 5 N 4.941085 3.370237 6.039760 2.975000 0.000000 6 N 2.557699 5.337806 8.666820 3.075751 4.859655 7 N 5.851984 4.488661 6.283566 2.841005 1.350219 8 N 7.008554 4.512201 5.880193 4.799377 2.183541 9 N 9.328326 12.825410 15.687271 9.476298 11.225000 10 C 3.786428 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118850 6.345016 2.384973 3.809212 12 C 3.543183 2.884121 6.361622 2.398289 1.445177 13 C 4.970135 2.361524 4.124132 2.411467 2.822463 14 C 3.954056 4.139946 6.358159 2.807715 4.993380 15 C 1.743189 4.157726 7.805932 2.976996 4.291005 16 C 5.210348 1.351913 3.580603 3.719902 3.282786 17 C 6.197076 3.606222 3.605042 2.741977 3.624107 18 C 2.533413 6.252172 9.921767 4.310576 5.665623 19 C 6.521211 2.334039 2.340068 4.850459 4.315336 20 C 7.351732 4.101246 2.350015 4.127340 4.583235 21 C 5.785863 3.400078 5.780835 4.212656 1.338818 22 C 1.710243 5.996853 10.106205 5.028926 5.791934 23 C 7.462535 3.583495 1.340296 4.976956 4.846704 24 C 3.971303 7.626678 11.067161 5.110730 6.667413 25 C 6.971843 4.997469 6.157334 4.056983 2.084033 26 C 4.692077 8.702187 12.365384 6.453574 7.744299 27 C 4.963275 8.061914 11.001150 4.868408 6.839278 28 C 6.063137 9.975477 13.460106 7.382274 8.797284 29 C 6.277399 9.420209 12.212816 6.039046 8.009081 30 C 6.748278 10.302355 13.394777 7.207577 8.919401 31 C 8.171020 11.690753 14.647364 8.436558 10.174544 32 H 2.788265 2.391653 6.061382 3.296075 4.032762 33 H 3.236362 3.872148 7.397184 2.524854 2.072510 34 H 3.184857 2.297675 6.429432 3.339645 2.055364 35 H 4.387105 4.973704 6.909526 2.511036 5.181750 36 H 4.820565 3.958799 5.425055 3.093399 5.111904 37 H 3.909434 4.666606 7.042106 3.831608 5.900306 38 H 5.131306 4.526886 6.302203 0.971618 2.522099 39 H 6.390607 4.478994 4.486488 2.329597 3.891822 40 H 6.939276 2.573523 2.603335 5.817727 4.983284 41 H 8.299055 5.180616 2.589144 4.749585 5.407649 42 H 5.648277 2.991851 5.848637 4.864016 2.123768 43 H 2.442404 6.800342 11.063277 6.058183 6.587251 44 H 7.925007 5.990694 6.566251 4.655478 3.121625 45 H 4.420938 8.664486 12.603232 6.927705 7.920869 46 H 4.892843 7.454146 10.083401 3.980993 6.238984 47 H 6.759890 10.823947 14.448725 8.405748 9.670143 48 H 7.098052 9.902933 12.329497 6.221265 8.367842 6 7 8 9 10 6 N 0.000000 7 N 5.204623 0.000000 8 N 7.029302 2.251452 0.000000 9 N 7.589787 10.929822 13.017255 0.000000 10 C 3.206514 2.955253 4.401993 10.345367 0.000000 11 C 2.479903 4.452431 5.824903 10.010620 1.553470 12 C 3.579175 2.420420 3.594076 10.434315 1.543458 13 C 4.636367 3.280800 4.147255 11.761386 1.526422 14 C 2.980837 5.377155 6.881314 10.012635 2.539450 15 C 1.295314 4.924712 6.456570 8.845566 2.526196 16 C 5.505585 4.074077 4.245919 12.878052 2.557920 17 C 5.434305 3.597803 4.517263 12.114582 2.540626 18 C 1.375832 6.065488 7.817631 6.845011 4.390074 19 C 6.827081 4.960104 4.705838 14.160830 3.846155 20 C 6.769090 4.564900 4.953109 13.458418 3.829779 21 C 6.084189 2.197318 1.321159 12.486420 3.520830 22 C 2.309397 6.452816 7.903254 7.752071 4.739285 23 C 7.345303 5.140045 5.021094 14.398208 4.310249 24 C 2.448620 6.839886 8.752373 5.378740 5.506456 25 C 6.510245 1.320293 1.352130 12.080353 4.057653 26 C 3.734682 7.966525 9.785630 4.820146 6.773442 27 C 2.820812 6.752706 8.847795 4.820412 5.596265 28 C 4.865487 8.866574 10.774175 3.501953 7.878165 29 C 4.202281 7.789498 9.926844 3.501660 6.887893 30 C 5.056262 8.790787 10.842776 2.586243 7.931858 31 C 6.448703 9.944483 12.022101 1.159586 9.251724 32 H 3.318629 4.916727 5.905590 10.905240 2.132782 33 H 3.019182 2.715386 4.195969 9.467177 2.150701 34 H 3.978901 3.295434 3.911176 11.036063 2.194125 35 H 2.728372 5.317762 7.084798 9.208609 2.809903 36 H 4.013548 5.452107 6.765656 10.960577 2.750909 37 H 3.219031 6.383896 7.831050 10.050950 3.485432 38 H 3.790810 2.022646 4.123564 9.719074 1.926988 39 H 5.191960 3.546489 4.890360 11.396054 2.708411 40 H 7.568954 5.763617 5.188133 15.011832 4.704352 41 H 7.498665 5.171947 5.591876 13.846723 4.699460 42 H 6.387752 3.221642 2.148695 13.043390 3.915946 43 H 3.348770 7.282142 8.627447 7.722168 5.747026 44 H 7.240191 2.096561 2.144317 12.328391 4.891199 45 H 4.095043 8.302649 9.955774 5.620065 7.044262 46 H 2.439312 6.070764 8.223533 5.636787 4.841443 47 H 5.828649 9.780414 11.619101 3.483948 8.844189 48 H 4.828814 7.990433 10.192917 3.483507 7.232059 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053863 0.000000 15 C 1.500173 2.876680 3.848340 2.482303 0.000000 16 C 3.166209 3.065172 1.390071 3.838187 4.484125 17 C 3.538681 3.648950 1.392209 3.573292 4.871562 18 C 3.660040 4.401535 5.861305 4.259335 2.213818 19 C 4.436958 4.368954 2.443201 4.849395 5.816469 20 C 4.712738 4.803816 2.431764 4.633089 6.126479 21 C 4.793300 2.523224 3.432253 5.994418 5.377193 22 C 3.901908 4.474048 6.137320 4.769763 2.429245 23 C 5.049990 5.066194 2.783843 5.155506 6.497266 24 C 4.920035 5.545517 6.994400 5.290148 3.574139 25 C 5.581893 3.464106 3.998206 6.491668 6.157275 26 C 6.148228 6.642078 8.275881 6.582607 4.716052 27 C 5.194220 5.858385 7.019207 5.293090 4.109438 28 C 7.334992 7.787913 9.378132 7.641121 5.960170 29 C 6.552635 7.128920 8.285228 6.557598 5.491145 30 C 7.512739 8.005028 9.386607 7.634154 6.288138 31 C 8.884452 9.334663 10.684522 8.932030 7.696548 32 H 1.090399 2.801875 2.632337 2.152491 2.108865 33 H 2.847038 1.088493 3.444001 4.169691 2.625815 34 H 2.715827 1.085470 2.893234 4.193722 3.015679 35 H 2.153325 4.161708 3.516792 1.086999 2.720664 36 H 2.163783 4.222155 2.678454 1.088682 3.432408 37 H 2.157582 4.687469 3.994210 1.088447 2.727139 38 H 3.217930 2.428216 2.676498 3.756507 3.736838 39 H 3.718749 3.897132 2.125242 3.561654 4.885983 40 H 5.153797 5.039873 3.415774 5.639963 6.466159 41 H 5.587939 5.716722 3.414003 5.323909 6.974931 42 H 4.944824 2.859055 3.758611 6.230487 5.517234 43 H 4.933333 5.330106 7.130683 5.814602 3.485154 44 H 6.436051 4.443752 4.779769 7.212175 7.011276 45 H 6.334668 6.772677 8.533192 6.911520 4.843301 46 H 4.540588 5.304078 6.188324 4.506077 3.702657 47 H 8.272256 8.666184 10.353231 8.624325 6.853509 48 H 7.012700 7.594237 8.542585 6.864641 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619219 6.743742 0.000000 19 C 1.380356 2.780337 7.973495 0.000000 20 C 2.749484 1.388180 8.081501 2.420999 0.000000 21 C 3.411191 4.181964 6.837493 4.138592 4.803804 22 C 6.632009 7.218705 1.368586 7.986012 8.492541 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888509 7.715624 1.466494 9.231795 9.083898 25 C 4.525962 4.134929 7.348158 5.119649 4.765485 26 C 9.090199 9.062558 2.502832 10.451140 10.430095 27 C 8.093174 7.501527 2.474532 9.380391 8.865620 28 C 10.282694 10.052190 3.768504 11.633548 11.429611 29 C 9.409110 8.664348 3.750663 10.677785 10.015436 30 C 10.430342 9.878531 4.258800 11.741204 11.246252 31 C 11.773291 11.093266 5.685437 13.068102 12.448810 32 H 2.762546 3.831383 4.305309 3.980935 4.797674 33 H 4.117855 4.453413 3.632044 5.440120 5.703948 34 H 2.948167 4.200642 4.652264 4.234416 5.202572 35 H 4.557074 3.782174 4.045581 5.572166 4.940087 36 H 3.380206 2.937133 5.318559 4.155152 3.786872 37 H 4.559449 4.569074 4.300678 5.512995 5.517434 38 H 3.949047 2.841756 4.896186 4.994366 4.150330 39 H 3.343374 1.079620 6.517729 3.859914 2.142392 40 H 2.146494 3.859172 8.638278 1.078888 3.402966 41 H 3.828962 2.159402 8.837532 3.391557 1.079593 42 H 3.353967 4.695486 7.066801 4.018126 5.210591 43 H 7.544374 8.250335 2.210335 8.890071 9.512600 44 H 5.393436 4.647775 8.085992 5.858486 5.159874 45 H 9.205914 9.448176 2.733118 10.573910 10.793914 46 H 7.340217 6.554573 2.660498 8.578722 7.902884 47 H 11.206788 11.074427 4.640827 12.568419 12.452208 48 H 9.752094 8.752568 4.615230 10.962307 10.065337 21 22 23 24 25 21 C 0.000000 22 C 6.794863 0.000000 23 C 4.761396 8.801252 0.000000 24 C 7.897755 2.531739 9.738488 0.000000 25 C 2.087250 7.657522 5.201909 8.123946 0.000000 26 C 8.912068 3.017552 11.033370 1.399133 9.211146 27 C 8.144839 3.765025 9.693210 1.398743 8.035609 28 C 9.995952 4.397304 12.130003 2.417581 10.092695 29 C 9.316016 4.943854 10.919503 2.418359 9.028042 30 C 10.183271 5.202022 12.082836 2.792498 10.012894 31 C 11.438769 6.605202 13.347837 4.219155 11.126540 32 H 4.767294 4.221141 4.829879 5.677535 5.908266 33 H 3.238136 3.781275 6.088227 4.663608 3.880105 34 H 2.642262 4.407056 5.187304 5.938904 4.126775 35 H 6.316349 4.846944 5.700838 4.826868 6.494388 36 H 5.972324 5.788619 4.296136 6.344577 6.424869 37 H 6.863766 4.692650 5.909353 5.329418 7.510092 38 H 3.744353 5.590719 5.039705 5.600777 3.221235 39 H 4.667693 7.183079 3.362910 7.319393 4.212410 40 H 4.590468 8.503294 2.156440 9.960132 5.817965 41 H 5.634733 9.354095 2.137071 9.741046 5.273033 42 H 1.077113 6.822945 4.896176 8.239811 3.143660 43 H 7.510848 1.076284 9.768632 2.937797 8.441416 44 H 3.128142 8.504653 5.726859 8.733900 1.077067 45 H 8.999120 2.718877 11.276385 2.156665 9.516324 46 H 7.569957 4.027601 8.793620 2.139527 7.358965 47 H 10.826045 5.055031 13.115512 3.397024 10.980459 48 H 9.690935 5.882258 11.071073 3.398115 9.190909 26 27 28 29 30 26 C 0.000000 27 C 2.409107 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446643 1.426657 32 H 6.798884 6.118556 8.060096 7.492985 8.367610 33 H 5.703070 5.019574 6.813416 6.250732 7.054018 34 H 6.926598 6.458910 8.164647 7.770919 8.541782 35 H 6.179474 4.576013 7.105030 5.757873 6.928358 36 H 7.654740 6.269181 8.695736 7.498868 8.631318 37 H 6.517818 5.458050 7.591104 6.698836 7.673531 38 H 6.893559 5.307871 7.760141 6.386381 7.542536 39 H 8.694931 6.927759 9.576778 7.998574 9.270916 40 H 11.122742 10.214122 12.353519 11.538804 12.548570 41 H 11.112800 9.389683 12.037526 10.459792 11.744327 42 H 9.189205 8.640728 10.351902 9.866944 10.664758 43 H 2.907822 4.307813 4.240814 5.305468 5.281129 44 H 9.823885 8.506221 10.604145 9.391081 10.408774 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764338 0.000000 33 H 8.372391 3.318444 0.000000 34 H 9.911857 2.561012 1.772582 0.000000 35 H 8.163806 3.051389 4.246993 4.686942 0.000000 36 H 9.900553 2.502252 4.720190 4.512598 1.770709 37 H 8.970826 2.478026 4.895068 4.821553 1.768282 38 H 8.715569 4.021781 2.545518 3.482430 3.454949 39 H 10.417531 4.279221 4.488034 4.651783 3.449023 40 H 13.901899 4.516219 6.118420 4.701563 6.455062 41 H 12.882404 5.766753 6.551515 6.203974 5.486513 42 H 11.966197 4.685982 3.630048 2.540458 6.708433 43 H 6.613988 5.154436 4.596491 5.166913 5.905076 44 H 11.435231 6.842523 4.767328 5.174757 7.103102 45 H 4.570224 6.834374 5.857782 6.893481 6.666052 46 H 4.584428 5.546683 4.583364 6.002928 3.685540 47 H 2.667837 8.937476 7.673738 8.976901 8.132712 48 H 2.667356 8.015641 6.771152 8.334057 5.953169 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935830 4.793015 0.000000 39 H 3.063021 4.609916 2.380271 0.000000 40 H 4.976336 6.180871 5.966167 4.938723 0.000000 41 H 4.437155 6.202115 4.704956 2.493162 4.286208 42 H 6.206782 6.988928 4.556947 5.337472 4.234661 43 H 6.830252 5.665616 6.565831 8.234525 9.341565 44 H 7.102230 8.264603 3.738049 4.568019 6.585550 45 H 7.990435 6.770977 7.381334 9.192143 11.158485 46 H 5.410932 4.801527 4.454147 5.926718 9.462273 47 H 9.691110 8.522440 8.767296 10.625004 13.251762 48 H 7.718621 7.074517 6.512831 7.983295 11.878990 41 42 43 44 45 41 H 0.000000 42 H 6.127760 0.000000 43 H 10.392975 7.469439 0.000000 44 H 5.467085 4.156406 9.292240 0.000000 45 H 11.550022 9.157047 2.243618 10.206130 0.000000 46 H 8.379793 8.124923 4.776831 7.802235 4.282163 47 H 13.082070 11.137188 4.688183 11.499464 2.448149 48 H 10.403678 10.326767 6.323734 9.446091 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901099 0.0620182 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3310772491 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2912617710 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2309 1771. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2882 1145. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000650 -0.000003262 -0.000002015 2 9 0.000000406 -0.000003325 -0.000000796 3 9 0.000000092 0.000000044 -0.000000532 4 8 -0.000000236 0.000001397 0.000000629 5 7 -0.000000512 -0.000001745 0.000002982 6 7 0.000000303 0.000000123 -0.000001377 7 7 -0.000000831 -0.000000225 0.000004018 8 7 -0.000000925 -0.000002137 0.000005036 9 7 -0.000000407 0.000004772 0.000000377 10 6 -0.000000020 -0.000000308 0.000000064 11 6 0.000000418 -0.000000595 -0.000001831 12 6 -0.000000180 -0.000001779 0.000001329 13 6 0.000000030 -0.000000200 -0.000000152 14 6 0.000000584 0.000001013 -0.000003081 15 6 0.000000414 -0.000001043 -0.000001736 16 6 0.000000255 -0.000001685 -0.000000628 17 6 -0.000000115 0.000001410 0.000000196 18 6 0.000000361 -0.000000648 -0.000001334 19 6 0.000000237 -0.000001675 -0.000000705 20 6 -0.000000102 0.000001524 0.000000028 21 6 -0.000000507 -0.000002908 0.000003609 22 6 0.000000519 -0.000002506 -0.000001675 23 6 0.000000115 -0.000000028 -0.000000378 24 6 0.000000147 0.000000465 -0.000001011 25 6 -0.000001128 -0.000000487 0.000005176 26 6 0.000000227 -0.000000223 -0.000001054 27 6 -0.000000034 0.000002315 -0.000000555 28 6 0.000000097 0.000000865 -0.000000670 29 6 -0.000000218 0.000003428 -0.000000221 30 6 -0.000000128 0.000002699 -0.000000246 31 6 -0.000000228 0.000003866 0.000000059 32 1 0.000000640 -0.000001803 -0.000002384 33 1 -0.000000247 -0.000001631 0.000001649 34 1 0.000000050 -0.000003143 0.000000760 35 1 0.000000409 0.000002200 -0.000002591 36 1 0.000000592 0.000001340 -0.000003186 37 1 0.000000894 0.000000719 -0.000004422 38 1 -0.000000492 0.000001438 0.000001894 39 1 -0.000000279 0.000002610 0.000000473 40 1 0.000000410 -0.000002884 -0.000001015 41 1 -0.000000242 0.000002786 0.000000232 42 1 -0.000000381 -0.000004172 0.000003079 43 1 0.000000589 -0.000003422 -0.000001680 44 1 -0.000001353 0.000000446 0.000006208 45 1 0.000000396 -0.000001649 -0.000001317 46 1 -0.000000063 0.000002858 -0.000000551 47 1 0.000000126 0.000000317 -0.000000716 48 1 -0.000000336 0.000004850 0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006208 RMS 0.000001817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000054 RMS 0.000000015 Search for a local minimum. Step number 148 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= -4.55D-12 DEPred=-2.33D-11 R= 1.95D-01 Trust test= 1.95D-01 RLast= 9.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-3.60306647D-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= 1.41320464D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001468 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 -0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 -0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 -0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 -0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 -0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 -0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 -0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 -0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 -0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 0.00000 -0.00000 -0.00000 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0.00222 -0.00000 0.00000 0.00000 0.00000 0.00222 D104 -3.13415 0.00000 0.00000 0.00000 0.00000 -3.13415 D105 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D106 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D107 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D108 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D109 -0.00167 0.00000 0.00000 -0.00000 -0.00000 -0.00167 D110 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D111 3.13478 0.00000 0.00000 -0.00000 -0.00000 3.13478 D112 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D113 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D114 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D115 3.13999 -0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D120 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D122 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.001030D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747131 -1.563766 2.599360 2 9 0 -3.557643 -0.956610 1.729434 3 9 0 -6.923127 -0.957283 -1.513404 4 8 0 -0.782901 0.324082 -1.209761 5 7 0 -2.191445 1.985878 0.816334 6 7 0 1.565466 -1.040961 0.233176 7 7 0 -1.983726 2.729469 -0.291374 8 7 0 -3.807501 3.454275 0.812044 9 7 0 8.668225 0.759167 -1.745513 10 6 0 -1.504157 -0.181155 -0.113048 11 6 0 -0.862871 -1.542495 0.272667 12 6 0 -1.381600 0.814059 1.060320 13 6 0 -2.968660 -0.393866 -0.487143 14 6 0 -0.774670 -2.470219 -0.935751 15 6 0 0.493708 -1.360421 0.886719 16 6 0 -3.929640 -0.773778 0.442632 17 6 0 -3.407231 -0.212318 -1.795937 18 6 0 2.658688 -0.932241 1.061403 19 6 0 -5.260512 -0.969853 0.133250 20 6 0 -4.733907 -0.398514 -2.159673 21 6 0 -3.287265 2.421198 1.450452 22 6 0 2.399404 -1.179309 2.382296 23 6 0 -5.637023 -0.774502 -1.183375 24 6 0 3.956220 -0.572927 0.480106 25 6 0 -2.977917 3.597056 -0.246096 26 6 0 5.120900 -0.526557 1.254021 27 6 0 4.038263 -0.268009 -0.882529 28 6 0 6.333170 -0.183626 0.688072 29 6 0 5.245816 0.075536 -1.460228 30 6 0 6.401972 0.119885 -0.675903 31 6 0 7.652156 0.472728 -1.265726 32 1 0 -1.515928 -1.984382 1.025809 33 1 0 -0.339407 1.116161 1.146254 34 1 0 -1.705985 0.376737 1.999346 35 1 0 -0.102078 -2.047198 -1.677533 36 1 0 -1.756507 -2.606824 -1.385820 37 1 0 -0.393718 -3.443808 -0.632906 38 1 0 -1.027706 1.259994 -1.300216 39 1 0 -2.679604 0.076283 -2.539473 40 1 0 -5.971673 -1.260263 0.890819 41 1 0 -5.066793 -0.256805 -3.176839 42 1 0 -3.654543 1.967373 2.355616 43 1 0 3.074142 -1.158205 3.220551 44 1 0 -3.100050 4.356489 -1.000031 45 1 0 5.085405 -0.764447 2.307527 46 1 0 3.139014 -0.303878 -1.478812 47 1 0 7.227493 -0.151455 1.293065 48 1 0 5.300211 0.310123 -2.513403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433564 0.000000 3 F 8.724420 4.673594 0.000000 4 O 4.518226 4.240075 6.279847 0.000000 5 N 4.941090 3.370235 6.039760 2.975000 0.000000 6 N 2.557699 5.337804 8.666820 3.075750 4.859650 7 N 5.851990 4.488659 6.283565 2.841004 1.350219 8 N 7.008560 4.512199 5.880194 4.799377 2.183541 9 N 9.328326 12.825405 15.687267 9.476292 11.224986 10 C 3.786431 2.865812 5.650541 1.406505 2.456042 11 C 2.829498 3.118851 6.345016 2.384974 3.809212 12 C 3.543188 2.884120 6.361623 2.398289 1.445177 13 C 4.970137 2.361524 4.124132 2.411467 2.822463 14 C 3.954054 4.139947 6.358159 2.807715 4.993380 15 C 1.743189 4.157725 7.805931 2.976997 4.291004 16 C 5.210349 1.351913 3.580603 3.719902 3.282785 17 C 6.197077 3.606222 3.605042 2.741977 3.624108 18 C 2.533413 6.252170 9.921766 4.310576 5.665621 19 C 6.521212 2.334039 2.340068 4.850459 4.315335 20 C 7.351733 4.101246 2.350015 4.127339 4.583236 21 C 5.785868 3.400077 5.780837 4.212656 1.338817 22 C 1.710243 5.996853 10.106205 5.028929 5.791937 23 C 7.462536 3.583495 1.340296 4.976955 4.846704 24 C 3.971303 7.626675 11.067159 5.110728 6.667407 25 C 6.971849 4.997467 6.157334 4.056983 2.084033 26 C 4.692078 8.702188 12.365385 6.453578 7.744306 27 C 4.963274 8.061906 11.001145 4.868396 6.839254 28 C 6.063138 9.975476 13.460107 7.382276 8.797287 29 C 6.277399 9.420200 12.212810 6.039035 8.009057 30 C 6.748278 10.302350 13.394774 7.207572 8.919389 31 C 8.171020 11.690748 14.647361 8.436552 10.174531 32 H 2.788264 2.391653 6.061381 3.296075 4.032761 33 H 3.236369 3.872147 7.397184 2.524853 2.072510 34 H 3.184862 2.297674 6.429432 3.339645 2.055364 35 H 4.387103 4.973705 6.909527 2.511035 5.181749 36 H 4.820563 3.958802 5.425056 3.093399 5.111904 37 H 3.909430 4.666608 7.042107 3.831608 5.900306 38 H 5.131311 4.526886 6.302203 0.971618 2.522098 39 H 6.390608 4.478994 4.486488 2.329597 3.891824 40 H 6.939276 2.573523 2.603335 5.817727 4.983282 41 H 8.299056 5.180616 2.589144 4.749585 5.407651 42 H 5.648281 2.991850 5.848639 4.864016 2.123768 43 H 2.442404 6.800342 11.063277 6.058186 6.587254 44 H 7.925013 5.990692 6.566251 4.655478 3.121626 45 H 4.420939 8.664491 12.603236 6.927714 7.920889 46 H 4.892842 7.454134 10.083393 3.980971 6.238947 47 H 6.759891 10.823949 14.448727 8.405753 9.670153 48 H 7.098051 9.902921 12.329489 6.221247 8.367807 6 7 8 9 10 6 N 0.000000 7 N 5.204619 0.000000 8 N 7.029297 2.251451 0.000000 9 N 7.589787 10.929806 13.017237 0.000000 10 C 3.206512 2.955253 4.401993 10.345362 0.000000 11 C 2.479903 4.452431 5.824903 10.010619 1.553470 12 C 3.579170 2.420420 3.594076 10.434304 1.543458 13 C 4.636366 3.280800 4.147256 11.761381 1.526422 14 C 2.980839 5.377155 6.881314 10.012638 2.539450 15 C 1.295314 4.924712 6.456569 8.845566 2.526196 16 C 5.505583 4.074076 4.245918 12.878048 2.557919 17 C 5.434304 3.597804 4.517266 12.114577 2.540626 18 C 1.375832 6.065487 7.817628 6.845011 4.390073 19 C 6.827080 4.960103 4.705838 14.160826 3.846155 20 C 6.769089 4.564901 4.953112 13.458414 3.829779 21 C 6.084185 2.197318 1.321159 12.486404 3.520831 22 C 2.309396 6.452820 7.903257 7.752071 4.739287 23 C 7.345302 5.140045 5.021096 14.398204 4.310249 24 C 2.448619 6.839880 8.752367 5.378740 5.506454 25 C 6.510241 1.320293 1.352130 12.080335 4.057654 26 C 3.734681 7.966533 9.785638 4.820146 6.773445 27 C 2.820812 6.752680 8.847768 4.820413 5.596255 28 C 4.865486 8.866577 10.774178 3.501953 7.878166 29 C 4.202280 7.789471 9.926816 3.501660 6.887882 30 C 5.056261 8.790775 10.842762 2.586243 7.931854 31 C 6.448702 9.944469 12.022084 1.159586 9.251719 32 H 3.318629 4.916727 5.905591 10.905240 2.132782 33 H 3.019176 2.715386 4.195969 9.467164 2.150700 34 H 3.978897 3.295434 3.911176 11.036053 2.194125 35 H 2.728374 5.317761 7.084798 9.208612 2.809903 36 H 4.013549 5.452107 6.765657 10.960580 2.750909 37 H 3.219033 6.383896 7.831051 10.050956 3.485432 38 H 3.790808 2.022646 4.123564 9.719064 1.926988 39 H 5.191958 3.546491 4.890364 11.396049 2.708411 40 H 7.568953 5.763616 5.188132 15.011828 4.704352 41 H 7.498664 5.171948 5.591880 13.846719 4.699459 42 H 6.387747 3.221642 2.148695 13.043375 3.915946 43 H 3.348770 7.282146 8.627450 7.722168 5.747028 44 H 7.240187 2.096561 2.144317 12.328373 4.891199 45 H 4.095041 8.302671 9.955796 5.620065 7.044270 46 H 2.439312 6.070722 8.223491 5.636788 4.841426 47 H 5.828648 9.780426 11.619113 3.483948 8.844193 48 H 4.828813 7.990393 10.192876 3.483507 7.232045 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053864 0.000000 15 C 1.500173 2.876679 3.848340 2.482303 0.000000 16 C 3.166210 3.065171 1.390071 3.838188 4.484124 17 C 3.538680 3.648950 1.392209 3.573292 4.871561 18 C 3.660040 4.401532 5.861304 4.259336 2.213818 19 C 4.436958 4.368954 2.443201 4.849396 5.816469 20 C 4.712737 4.803817 2.431764 4.633088 6.126478 21 C 4.793300 2.523224 3.432254 5.994419 5.377192 22 C 3.901908 4.474050 6.137321 4.769762 2.429245 23 C 5.049990 5.066194 2.783843 5.155507 6.497265 24 C 4.920034 5.545512 6.994398 5.290150 3.574139 25 C 5.581893 3.464106 3.998206 6.491668 6.157275 26 C 6.148228 6.642083 8.275883 6.582603 4.716052 27 C 5.194219 5.858366 7.019198 5.293098 4.109438 28 C 7.334991 7.787915 9.378133 7.641118 5.960170 29 C 6.552634 7.128901 8.285219 6.557606 5.491144 30 C 7.512738 8.005019 9.386603 7.634156 6.288138 31 C 8.884451 9.334653 10.684518 8.932033 7.696547 32 H 1.090399 2.801875 2.632336 2.152491 2.108865 33 H 2.847038 1.088493 3.444000 4.169690 2.625814 34 H 2.715827 1.085470 2.893234 4.193722 3.015677 35 H 2.153325 4.161707 3.516792 1.086999 2.720664 36 H 2.163783 4.222156 2.678455 1.088682 3.432408 37 H 2.157582 4.687468 3.994211 1.088447 2.727139 38 H 3.217930 2.428216 2.676498 3.756507 3.736839 39 H 3.718748 3.897133 2.125242 3.561652 4.885982 40 H 5.153797 5.039872 3.415774 5.639964 6.466158 41 H 5.587938 5.716723 3.414003 5.323909 6.974930 42 H 4.944824 2.859055 3.758612 6.230488 5.517233 43 H 4.933333 5.330108 7.130685 5.814600 3.485154 44 H 6.436051 4.443752 4.779770 7.212175 7.011276 45 H 6.334667 6.772692 8.533198 6.911511 4.843300 46 H 4.540587 5.304047 6.188310 4.506092 3.702656 47 H 8.272255 8.666191 10.353234 8.624320 6.853509 48 H 7.012700 7.594211 8.542573 6.864652 6.119968 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619218 6.743742 0.000000 19 C 1.380356 2.780337 7.973494 0.000000 20 C 2.749484 1.388180 8.081501 2.420999 0.000000 21 C 3.411191 4.181967 6.837490 4.138593 4.803806 22 C 6.632010 7.218706 1.368586 7.986013 8.492541 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888507 7.715622 1.466493 9.231793 9.083896 25 C 4.525960 4.134931 7.348157 5.119649 4.765486 26 C 9.090200 9.062560 2.502832 10.451141 10.430097 27 C 8.093166 7.501520 2.474532 9.380385 8.865614 28 C 10.282694 10.052191 3.768504 11.633548 11.429612 29 C 9.409103 8.664340 3.750663 10.677778 10.015430 30 C 10.430338 9.878527 4.258800 11.741200 11.246249 31 C 11.773286 11.093262 5.685437 13.068098 12.448806 32 H 2.762546 3.831382 4.305309 3.980935 4.797673 33 H 4.117855 4.453413 3.632041 5.440120 5.703948 34 H 2.948167 4.200643 4.652261 4.234416 5.202573 35 H 4.557074 3.782173 4.045582 5.572167 4.940087 36 H 3.380208 2.937132 5.318559 4.155154 3.786872 37 H 4.559451 4.569073 4.300678 5.512997 5.517434 38 H 3.949046 2.841756 4.896186 4.994365 4.150330 39 H 3.343374 1.079620 6.517729 3.859914 2.142392 40 H 2.146494 3.859172 8.638277 1.078888 3.402966 41 H 3.828962 2.159402 8.837532 3.391557 1.079593 42 H 3.353967 4.695488 7.066798 4.018126 5.210593 43 H 7.544374 8.250336 2.210335 8.890071 9.512601 44 H 5.393435 4.647777 8.085991 5.858485 5.159875 45 H 9.205920 9.448181 2.733118 10.573914 10.793918 46 H 7.340205 6.554561 2.660497 8.578712 7.902874 47 H 11.206790 11.074430 4.640827 12.568422 12.452210 48 H 9.752083 8.752556 4.615230 10.962298 10.065327 21 22 23 24 25 21 C 0.000000 22 C 6.794865 0.000000 23 C 4.761397 8.801252 0.000000 24 C 7.897749 2.531739 9.738486 0.000000 25 C 2.087250 7.657525 5.201909 8.123940 0.000000 26 C 8.912075 3.017553 11.033371 1.399133 9.211155 27 C 8.144814 3.765025 9.693204 1.398743 8.035581 28 C 9.995954 4.397305 12.130003 2.417581 10.092699 29 C 9.315990 4.943854 10.919496 2.418359 9.028013 30 C 10.183258 5.202022 12.082833 2.792498 10.012880 31 C 11.438754 6.605202 13.347833 4.219155 11.126524 32 H 4.767294 4.221141 4.829879 5.677535 5.908266 33 H 3.238136 3.781278 6.088227 4.663602 3.880105 34 H 2.642262 4.407057 5.187304 5.938899 4.126775 35 H 6.316349 4.846944 5.700838 4.826869 6.494388 36 H 5.972325 5.788618 4.296137 6.344578 6.424870 37 H 6.863767 4.692647 5.909354 5.329420 7.510092 38 H 3.744353 5.590723 5.039705 5.600774 3.221235 39 H 4.667696 7.183081 3.362910 7.319392 4.212413 40 H 4.590467 8.503293 2.156440 9.960130 5.817964 41 H 5.634736 9.354096 2.137071 9.741045 5.273036 42 H 1.077113 6.822946 4.896178 8.239804 3.143660 43 H 7.510851 1.076284 9.768633 2.937797 8.441420 44 H 3.128142 8.504657 5.726859 8.733894 1.077067 45 H 8.999140 2.718878 11.276389 2.156665 9.516347 46 H 7.569920 4.027599 8.793611 2.139527 7.358921 47 H 10.826055 5.055032 13.115514 3.397024 10.980472 48 H 9.690899 5.882257 11.071064 3.398115 9.190866 26 27 28 29 30 26 C 0.000000 27 C 2.409107 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446643 1.426657 32 H 6.798883 6.118556 8.060095 7.492985 8.367610 33 H 5.703077 5.019550 6.813418 6.250709 7.054007 34 H 6.926601 6.458893 8.164647 7.770902 8.541774 35 H 6.179471 4.576022 7.105027 5.757881 6.928360 36 H 7.654737 6.269188 8.695734 7.498875 8.631321 37 H 6.517811 5.458065 7.591100 6.698850 7.673536 38 H 6.893566 5.307853 7.760144 6.386363 7.542528 39 H 8.694933 6.927751 9.576779 7.998566 9.270912 40 H 11.122743 10.214116 12.353518 11.538798 12.548566 41 H 11.112802 9.389677 12.037527 10.459786 11.744324 42 H 9.189211 8.640705 10.351904 9.866920 10.664746 43 H 2.907824 4.307812 4.240816 5.305467 5.281129 44 H 9.823895 8.506192 10.604149 9.391051 10.408760 45 H 1.080614 3.394026 2.125301 3.863583 3.378793 46 H 3.383169 1.079579 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764338 0.000000 33 H 8.372379 3.318445 0.000000 34 H 9.911847 2.561012 1.772582 0.000000 35 H 8.163808 3.051389 4.246992 4.686942 0.000000 36 H 9.900556 2.502252 4.720190 4.512598 1.770709 37 H 8.970831 2.478027 4.895067 4.821553 1.768282 38 H 8.715560 4.021782 2.545518 3.482430 3.454949 39 H 10.417527 4.279219 4.488035 4.651783 3.449021 40 H 13.901894 4.516219 6.118420 4.701563 6.455063 41 H 12.882401 5.766751 6.551515 6.203975 5.486513 42 H 11.966183 4.685982 3.630047 2.540458 6.708433 43 H 6.613988 5.154435 4.596495 5.166915 5.905075 44 H 11.435214 6.842523 4.767328 5.174757 7.103102 45 H 4.570224 6.834372 5.857800 6.893494 6.666043 46 H 4.584428 5.546684 4.583327 6.002902 3.685557 47 H 2.667837 8.937475 7.673746 8.976907 8.132706 48 H 2.667356 8.015642 6.771120 8.334034 5.953181 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935830 4.793015 0.000000 39 H 3.063019 4.609915 2.380272 0.000000 40 H 4.976338 6.180873 5.966166 4.938723 0.000000 41 H 4.437154 6.202114 4.704956 2.493162 4.286208 42 H 6.206784 6.988929 4.556947 5.337474 4.234661 43 H 6.830250 5.665613 6.565835 8.234527 9.341565 44 H 7.102230 8.264603 3.738048 4.568022 6.585548 45 H 7.990427 6.770961 7.381348 9.192149 11.158489 46 H 5.410945 4.801553 4.454115 5.926705 9.462264 47 H 9.691105 8.522430 8.767304 10.625008 13.251764 48 H 7.718632 7.074538 6.512803 7.983282 11.878981 41 42 43 44 45 41 H 0.000000 42 H 6.127763 0.000000 43 H 10.392976 7.469441 0.000000 44 H 5.467088 4.156406 9.292245 0.000000 45 H 11.550026 9.157065 2.243622 10.206155 0.000000 46 H 8.379784 8.124889 4.776829 7.802190 4.282163 47 H 13.082073 11.137197 4.688185 11.499479 2.448149 48 H 10.403669 10.326734 6.323733 9.446044 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901096 0.0620183 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3313044456 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2914889672 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2792. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2948 292. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2792. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2389 761. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000665 -0.000003299 -0.000001994 2 9 0.000000392 -0.000003315 -0.000000833 3 9 0.000000171 0.000000052 -0.000000501 4 8 -0.000000206 0.000001324 0.000000643 5 7 -0.000000344 -0.000001577 0.000002882 6 7 0.000000338 0.000000127 -0.000001393 7 7 -0.000000902 -0.000000215 0.000003878 8 7 -0.000000984 -0.000002127 0.000005068 9 7 -0.000000436 0.000004787 0.000000390 10 6 0.000000068 -0.000000228 -0.000000036 11 6 0.000000409 -0.000000607 -0.000001833 12 6 -0.000000189 -0.000001767 0.000001352 13 6 0.000000061 -0.000000204 -0.000000132 14 6 0.000000598 0.000000993 -0.000003123 15 6 0.000000422 -0.000001026 -0.000001720 16 6 0.000000137 -0.000001763 -0.000000477 17 6 -0.000000157 0.000001429 0.000000089 18 6 0.000000291 -0.000000696 -0.000001340 19 6 0.000000327 -0.000001669 -0.000000659 20 6 -0.000000124 0.000001523 0.000000038 21 6 -0.000000740 -0.000002929 0.000003679 22 6 0.000000539 -0.000002448 -0.000001678 23 6 0.000000016 -0.000000026 -0.000000477 24 6 0.000000210 0.000000473 -0.000000924 25 6 -0.000000941 -0.000000592 0.000005262 26 6 0.000000192 -0.000000219 -0.000001019 27 6 -0.000000040 0.000002295 -0.000000609 28 6 0.000000065 0.000000856 -0.000000510 29 6 -0.000000296 0.000003402 -0.000000317 30 6 -0.000000192 0.000002708 -0.000000264 31 6 -0.000000068 0.000003861 -0.000000012 32 1 0.000000624 -0.000001800 -0.000002387 33 1 -0.000000242 -0.000001636 0.000001657 34 1 0.000000038 -0.000003166 0.000000799 35 1 0.000000413 0.000002203 -0.000002586 36 1 0.000000588 0.000001348 -0.000003177 37 1 0.000000886 0.000000733 -0.000004412 38 1 -0.000000521 0.000001432 0.000001921 39 1 -0.000000268 0.000002622 0.000000479 40 1 0.000000398 -0.000002888 -0.000001023 41 1 -0.000000230 0.000002789 0.000000241 42 1 -0.000000379 -0.000004183 0.000003114 43 1 0.000000575 -0.000003420 -0.000001692 44 1 -0.000001346 0.000000440 0.000006211 45 1 0.000000401 -0.000001604 -0.000001362 46 1 -0.000000051 0.000002831 -0.000000555 47 1 0.000000150 0.000000351 -0.000000708 48 1 -0.000000318 0.000004824 0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006211 RMS 0.000001817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000041 Search for a local minimum. Step number 149 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= 1.09D-11 DEPred=-2.00D-12 R=-5.45D+00 Trust test=-5.45D+00 RLast= 4.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-3.77008385D-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= 1.41320464D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005456 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 -0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 -0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 -0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 -0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 -0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 -0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 -0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 0.00000 0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 0.00000 0.00000 0.00000 0.00000 2.64378 R48 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 -0.00000 0.00000 0.00000 0.00000 1.56033 A2 1.86440 -0.00000 0.00000 -0.00000 -0.00000 1.86440 A3 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A4 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A5 2.26836 -0.00000 0.00000 -0.00000 -0.00000 2.26836 A6 1.95327 0.00000 0.00000 0.00000 0.00000 1.95327 A7 1.79047 -0.00000 0.00000 -0.00000 -0.00000 1.79047 A8 1.79172 -0.00000 0.00000 -0.00000 -0.00000 1.79172 A9 1.87204 0.00000 0.00000 -0.00000 -0.00000 1.87203 A10 1.89699 0.00000 0.00000 0.00000 0.00000 1.89699 A11 1.92939 -0.00000 0.00000 0.00000 0.00000 1.92939 A12 1.92145 -0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91219 0.00000 0.00000 -0.00000 -0.00000 1.91219 A14 1.93088 0.00000 0.00000 -0.00000 -0.00000 1.93088 A15 1.93906 0.00000 0.00000 -0.00000 -0.00000 1.93906 A16 1.94826 -0.00000 0.00000 0.00000 0.00000 1.94826 A17 1.85396 -0.00000 0.00000 0.00000 0.00000 1.85396 A18 1.92373 0.00000 0.00000 -0.00000 -0.00000 1.92373 A19 1.91261 -0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.88394 0.00000 0.00000 0.00000 0.00000 1.88394 A21 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A22 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A23 1.88101 -0.00000 0.00000 0.00000 0.00000 1.88101 A24 1.89125 -0.00000 0.00000 0.00000 0.00000 1.89126 A25 1.95427 -0.00000 0.00000 -0.00000 -0.00000 1.95427 A26 1.90673 0.00000 0.00000 -0.00000 -0.00000 1.90673 A27 2.13819 0.00000 0.00000 0.00000 0.00000 2.13819 A28 2.11118 -0.00000 0.00000 -0.00000 -0.00000 2.11118 A29 2.03382 -0.00000 0.00000 -0.00000 -0.00000 2.03382 A30 1.91725 -0.00000 0.00000 0.00000 0.00000 1.91725 A31 1.93000 -0.00000 0.00000 -0.00000 -0.00000 1.93000 A32 1.92164 -0.00000 0.00000 -0.00000 -0.00000 1.92164 A33 1.90154 0.00000 0.00000 0.00000 0.00000 1.90154 A34 1.89801 0.00000 0.00000 0.00000 0.00000 1.89801 A35 1.89487 0.00000 0.00000 0.00000 0.00000 1.89487 A36 1.98688 -0.00000 0.00000 -0.00000 -0.00000 1.98688 A37 2.11701 0.00000 0.00000 -0.00000 -0.00000 2.11701 A38 2.17928 -0.00000 0.00000 0.00000 0.00000 2.17928 A39 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A40 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 A41 2.15969 -0.00000 0.00000 -0.00000 -0.00000 2.15969 A42 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A43 2.06007 -0.00000 0.00000 -0.00000 -0.00000 2.06007 A44 2.09382 0.00000 0.00000 -0.00000 -0.00000 2.09382 A45 2.00006 0.00000 0.00000 -0.00000 -0.00000 2.00006 A46 2.07577 -0.00000 0.00000 0.00000 0.00000 2.07577 A47 2.20735 -0.00000 0.00000 -0.00000 -0.00000 2.20735 A48 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 A49 2.11342 0.00000 0.00000 0.00000 0.00000 2.11342 A50 2.12580 -0.00000 0.00000 -0.00000 -0.00000 2.12580 A51 2.06677 0.00000 0.00000 -0.00000 -0.00000 2.06677 A52 2.12228 -0.00000 0.00000 -0.00000 -0.00000 2.12228 A53 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A54 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A55 2.14138 0.00000 0.00000 -0.00000 -0.00000 2.14138 A56 2.21589 0.00000 0.00000 0.00000 0.00000 2.21589 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10740 -0.00000 0.00000 -0.00000 -0.00000 2.10740 A59 2.25156 -0.00000 0.00000 0.00000 0.00000 2.25156 A60 2.06724 -0.00000 0.00000 -0.00000 -0.00000 2.06724 A61 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A62 2.13285 0.00000 0.00000 -0.00000 -0.00000 2.13285 A63 2.12396 -0.00000 0.00000 -0.00000 -0.00000 2.12396 A64 2.08456 -0.00000 0.00000 0.00000 0.00000 2.08457 A65 2.07466 0.00000 0.00000 -0.00000 -0.00000 2.07466 A66 2.00363 0.00000 0.00000 0.00000 0.00000 2.00363 A67 2.12317 -0.00000 0.00000 -0.00000 -0.00000 2.12317 A68 2.15637 -0.00000 0.00000 0.00000 0.00000 2.15637 A69 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A70 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A71 2.07486 -0.00000 0.00000 -0.00000 -0.00000 2.07486 A72 2.10908 0.00000 0.00000 0.00000 0.00000 2.10908 A73 2.07370 0.00000 0.00000 0.00000 0.00000 2.07370 A74 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A75 2.09040 -0.00000 0.00000 0.00000 0.00000 2.09040 A76 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A77 2.09308 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-1.01124 D11 1.06462 0.00000 0.00000 0.00000 0.00000 1.06463 D12 3.13166 -0.00000 0.00000 0.00000 0.00000 3.13166 D13 1.97131 -0.00000 0.00000 -0.00001 -0.00001 1.97131 D14 -2.23601 0.00000 0.00000 -0.00000 -0.00000 -2.23601 D15 -0.16897 -0.00000 0.00000 -0.00001 -0.00001 -0.16897 D16 -0.02078 -0.00000 0.00000 -0.00000 -0.00000 -0.02078 D17 3.12736 -0.00000 0.00000 0.00000 0.00000 3.12736 D18 -3.01615 -0.00000 0.00000 0.00000 0.00000 -3.01615 D19 0.13198 0.00000 0.00000 0.00001 0.00001 0.13199 D20 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D21 3.13141 -0.00000 0.00000 -0.00000 -0.00000 3.13141 D22 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00069 D23 -3.13929 0.00000 0.00000 -0.00000 -0.00000 -3.13929 D24 -0.00381 -0.00000 0.00000 -0.00000 -0.00000 -0.00382 D25 3.13251 -0.00000 0.00000 -0.00000 -0.00000 3.13251 D26 0.01703 0.00000 0.00000 0.00000 0.00000 0.01703 D27 -3.13146 -0.00000 0.00000 -0.00000 -0.00000 -3.13146 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 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0.00000 0.00000 3.13587 D84 -0.00559 0.00000 0.00000 0.00000 0.00000 -0.00559 D85 0.00358 0.00000 0.00000 0.00000 0.00000 0.00358 D86 -3.13962 0.00000 0.00000 -0.00001 -0.00001 -3.13963 D87 -3.13977 0.00000 0.00000 0.00001 0.00001 -3.13977 D88 0.00021 -0.00000 0.00000 -0.00001 -0.00001 0.00020 D89 -3.07205 -0.00000 0.00000 -0.00008 -0.00008 -3.07213 D90 0.06924 -0.00000 0.00000 -0.00008 -0.00008 0.06916 D91 0.07137 -0.00000 0.00000 -0.00009 -0.00009 0.07129 D92 -3.07052 -0.00000 0.00000 -0.00009 -0.00009 -3.07061 D93 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D94 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D95 -0.00254 0.00000 0.00000 -0.00000 -0.00000 -0.00254 D96 3.13806 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13968 D98 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D99 -0.00204 0.00000 0.00000 -0.00000 -0.00000 -0.00204 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13968 0.00000 0.00000 -0.00000 -0.00000 -3.13968 D102 0.00714 -0.00000 0.00000 -0.00001 -0.00001 0.00713 D103 0.00222 0.00000 0.00000 -0.00000 -0.00000 0.00222 D104 -3.13415 -0.00000 0.00000 -0.00001 -0.00001 -3.13416 D105 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D106 0.00050 -0.00000 0.00000 0.00000 0.00000 0.00050 D107 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D108 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D109 -0.00167 -0.00000 0.00000 0.00000 0.00000 -0.00166 D110 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D111 3.13478 -0.00000 0.00000 0.00001 0.00001 3.13478 D112 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D113 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D114 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D115 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13902 0.00000 0.00000 0.00000 0.00000 3.13903 D120 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D121 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 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=-2.813230D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747130 -1.563766 2.599345 2 9 0 -3.557642 -0.956634 1.729426 3 9 0 -6.923130 -0.957275 -1.513406 4 8 0 -0.782905 0.324101 -1.209757 5 7 0 -2.191452 1.985873 0.816357 6 7 0 1.565469 -1.040961 0.233163 7 7 0 -1.983736 2.729476 -0.291343 8 7 0 -3.807516 3.454263 0.812082 9 7 0 8.668245 0.759133 -1.745508 10 6 0 -1.504159 -0.181149 -0.113048 11 6 0 -0.862870 -1.542491 0.272650 12 6 0 -1.381604 0.814053 1.060330 13 6 0 -2.968663 -0.393860 -0.487144 14 6 0 -0.774665 -2.470201 -0.935778 15 6 0 0.493710 -1.360421 0.886704 16 6 0 -3.929640 -0.773788 0.442627 17 6 0 -3.407237 -0.212295 -1.795935 18 6 0 2.658689 -0.932238 1.061393 19 6 0 -5.260512 -0.969862 0.133245 20 6 0 -4.733913 -0.398490 -2.159671 21 6 0 -3.287276 2.421180 1.450479 22 6 0 2.399402 -1.179304 2.382286 23 6 0 -5.637026 -0.774494 -1.183377 24 6 0 3.956224 -0.572928 0.480100 25 6 0 -2.977931 3.597059 -0.246055 26 6 0 5.120883 -0.526461 1.254039 27 6 0 4.038292 -0.268112 -0.882557 28 6 0 6.333158 -0.183540 0.688094 29 6 0 5.245849 0.075422 -1.460254 30 6 0 6.401985 0.119866 -0.675904 31 6 0 7.652173 0.472699 -1.265724 32 1 0 -1.515925 -1.984389 1.025787 33 1 0 -0.339412 1.116157 1.146268 34 1 0 -1.705988 0.376721 1.999351 35 1 0 -0.102072 -2.047172 -1.677554 36 1 0 -1.756502 -2.606800 -1.385851 37 1 0 -0.393716 -3.443794 -0.632943 38 1 0 -1.027714 1.260012 -1.300203 39 1 0 -2.679612 0.076319 -2.539468 40 1 0 -5.971672 -1.260284 0.890810 41 1 0 -5.066801 -0.256767 -3.176836 42 1 0 -3.654551 1.967345 2.355638 43 1 0 3.074139 -1.158207 3.220541 44 1 0 -3.100066 4.356499 -0.999983 45 1 0 5.085370 -0.764262 2.307565 46 1 0 3.139059 -0.304053 -1.478860 47 1 0 7.227465 -0.151293 1.293107 48 1 0 5.300263 0.309928 -2.513446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433556 0.000000 3 F 8.724416 4.673594 0.000000 4 O 4.518219 4.240076 6.279848 0.000000 5 N 4.941077 3.370240 6.039760 2.975001 0.000000 6 N 2.557699 5.337806 8.666823 3.075755 4.859659 7 N 5.851977 4.488663 6.283565 2.841005 1.350219 8 N 7.008546 4.512203 5.880188 4.799377 2.183541 9 N 9.328327 12.825417 15.687285 9.476314 11.225019 10 C 3.786425 2.865813 5.650542 1.406504 2.456043 11 C 2.829498 3.118849 6.345017 2.384972 3.809213 12 C 3.543176 2.884123 6.361622 2.398289 1.445177 13 C 4.970132 2.361524 4.124132 2.411467 2.822464 14 C 3.954059 4.139946 6.358162 2.807713 4.993381 15 C 1.743189 4.157724 7.805932 2.976997 4.291005 16 C 5.210343 1.351913 3.580603 3.719903 3.282789 17 C 6.197073 3.606222 3.605042 2.741978 3.624106 18 C 2.533413 6.252170 9.921768 4.310577 5.665622 19 C 6.521206 2.334039 2.340068 4.850459 4.315338 20 C 7.351730 4.101246 2.350015 4.127340 4.583235 21 C 5.785855 3.400080 5.780832 4.212656 1.338818 22 C 1.710243 5.996848 10.106202 5.028924 5.791927 23 C 7.462532 3.583495 1.340296 4.976957 4.846705 24 C 3.971303 7.626679 11.067165 5.110736 6.667417 25 C 6.971836 4.997471 6.157332 4.056984 2.084032 26 C 4.692076 8.702175 12.365380 6.453562 7.744265 27 C 4.963277 8.061931 11.001168 4.868441 6.839333 28 C 6.063136 9.975468 13.460106 7.382268 8.797259 29 C 6.277401 9.420226 12.212836 6.039079 8.009134 30 C 6.748278 10.302360 13.394787 7.207590 8.919416 31 C 8.171021 11.690760 14.647377 8.436573 10.174562 32 H 2.788265 2.391651 6.061381 3.296074 4.032763 33 H 3.236355 3.872149 7.397184 2.524855 2.072510 34 H 3.184850 2.297676 6.429431 3.339645 2.055364 35 H 4.387105 4.973706 6.909534 2.511036 5.181752 36 H 4.820569 3.958801 5.425058 3.093392 5.111903 37 H 3.909441 4.666603 7.042105 3.831607 5.900306 38 H 5.131303 4.526888 6.302203 0.971618 2.522100 39 H 6.390605 4.478995 4.486488 2.329597 3.891820 40 H 6.939271 2.573523 2.603333 5.817728 4.983287 41 H 8.299054 5.180616 2.589144 4.749586 5.407648 42 H 5.648268 2.991853 5.848634 4.864016 2.123768 43 H 2.442403 6.800336 11.063274 6.058182 6.587244 44 H 7.925000 5.990696 6.566249 4.655479 3.121625 45 H 4.420936 8.664462 12.603220 6.927679 7.920800 46 H 4.892847 7.454177 10.083429 3.981054 6.239080 47 H 6.759888 10.823931 14.448718 8.405733 9.670096 48 H 7.098055 9.902960 12.329526 6.221313 8.367925 6 7 8 9 10 6 N 0.000000 7 N 5.204628 0.000000 8 N 7.029306 2.251452 0.000000 9 N 7.589789 10.929847 13.017281 0.000000 10 C 3.206518 2.955253 4.401992 10.345379 0.000000 11 C 2.479903 4.452431 5.824902 10.010624 1.553471 12 C 3.579179 2.420419 3.594076 10.434329 1.543459 13 C 4.636371 3.280800 4.147254 11.761399 1.526422 14 C 2.980835 5.377154 6.881313 10.012633 2.539450 15 C 1.295314 4.924712 6.456570 8.845568 2.526197 16 C 5.505587 4.074078 4.245919 12.878063 2.557920 17 C 5.434310 3.597800 4.517258 12.114598 2.540626 18 C 1.375832 6.065489 7.817631 6.845012 4.390074 19 C 6.827082 4.960104 4.705836 14.160841 3.846156 20 C 6.769094 4.564898 4.953103 13.458435 3.829780 21 C 6.084193 2.197318 1.321159 12.486441 3.520829 22 C 2.309396 6.452810 7.903247 7.752071 4.739283 23 C 7.345306 5.140044 5.021090 14.398221 4.310249 24 C 2.448621 6.839893 8.752379 5.378741 5.506460 25 C 6.510250 1.320293 1.352130 12.080380 4.057653 26 C 3.734685 7.966490 9.785592 4.820146 6.773431 27 C 2.820812 6.752770 8.847858 4.820413 5.596291 28 C 4.865490 8.866549 10.774147 3.501954 7.878158 29 C 4.202282 7.789561 9.926908 3.501660 6.887918 30 C 5.056264 8.790806 10.842795 2.586243 7.931868 31 C 6.448705 9.944507 12.022124 1.159586 9.251735 32 H 3.318629 4.916727 5.905590 10.905242 2.132782 33 H 3.019187 2.715387 4.195970 9.467192 2.150701 34 H 3.978904 3.295434 3.911175 11.036074 2.194125 35 H 2.728368 5.317764 7.084800 9.208606 2.809906 36 H 4.013546 5.452103 6.765652 10.960575 2.750907 37 H 3.219030 6.383896 7.831049 10.050947 3.485432 38 H 3.790816 2.022647 4.123564 9.719094 1.926988 39 H 5.191966 3.546485 4.890354 11.396072 2.708411 40 H 7.568956 5.763619 5.188133 15.011841 4.704353 41 H 7.498670 5.171943 5.591869 13.846741 4.699460 42 H 6.387755 3.221642 2.148695 13.043408 3.915945 43 H 3.348770 7.282137 8.627440 7.722167 5.747023 44 H 7.240196 2.096561 2.144317 12.328422 4.891198 45 H 4.095047 8.302578 9.955694 5.620064 7.044238 46 H 2.439311 6.070875 8.223640 5.636787 4.841489 47 H 5.828652 9.780365 11.619045 3.483949 8.844175 48 H 4.828814 7.990531 10.193018 3.483507 7.232097 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890906 3.053864 0.000000 15 C 1.500173 2.876680 3.848340 2.482303 0.000000 16 C 3.166209 3.065173 1.390071 3.838188 4.484124 17 C 3.538682 3.648949 1.392209 3.573295 4.871563 18 C 3.660041 4.401534 5.861306 4.259336 2.213818 19 C 4.436958 4.368955 2.443201 4.849396 5.816468 20 C 4.712739 4.803816 2.431764 4.633092 6.126480 21 C 4.793300 2.523224 3.432251 5.994418 5.377193 22 C 3.901908 4.474042 6.137318 4.769766 2.429245 23 C 5.049991 5.066194 2.783843 5.155509 6.497266 24 C 4.920036 5.545521 6.994404 5.290149 3.574141 25 C 5.581892 3.464105 3.998205 6.491667 6.157275 26 C 6.148231 6.642051 8.275872 6.582623 4.716054 27 C 5.194221 5.858427 7.019230 5.293070 4.109439 28 C 7.334995 7.787895 9.378128 7.641134 5.960172 29 C 6.552637 7.128959 8.285251 6.557581 5.491147 30 C 7.512742 8.005040 9.386617 7.634152 6.288140 31 C 8.884455 9.334677 10.684534 8.932029 7.696550 32 H 1.090399 2.801877 2.632336 2.152491 2.108865 33 H 2.847038 1.088493 3.444001 4.169691 2.625814 34 H 2.715828 1.085470 2.893233 4.193722 3.015678 35 H 2.153326 4.161709 3.516797 1.086999 2.720662 36 H 2.163783 4.222155 2.678453 1.088682 3.432407 37 H 2.157582 4.687469 3.994210 1.088447 2.727141 38 H 3.217929 2.428216 2.676498 3.756505 3.736839 39 H 3.718751 3.897131 2.125242 3.561657 4.885985 40 H 5.153797 5.039874 3.415774 5.639964 6.466158 41 H 5.587940 5.716721 3.414003 5.323913 6.974932 42 H 4.944823 2.859055 3.758609 6.230488 5.517233 43 H 4.933333 5.330100 7.130681 5.814603 3.485154 44 H 6.436050 4.443751 4.779768 7.212173 7.011276 45 H 6.334672 6.772623 8.533173 6.911549 4.843304 46 H 4.540589 5.304153 6.188362 4.506037 3.702658 47 H 8.272259 8.666149 10.353219 8.624346 6.853511 48 H 7.012702 7.594298 8.542619 6.864612 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619219 6.743745 0.000000 19 C 1.380356 2.780336 7.973495 0.000000 20 C 2.749484 1.388180 8.081504 2.420999 0.000000 21 C 3.411190 4.181960 6.837492 4.138591 4.803799 22 C 6.632006 7.218704 1.368586 7.986009 8.492540 23 C 2.357765 2.379759 8.595508 1.383266 1.382079 24 C 7.888511 7.715630 1.466494 9.231798 9.083904 25 C 4.525963 4.134926 7.348159 5.119650 4.765481 26 C 9.090189 9.062554 2.502832 10.451132 10.430092 27 C 8.093193 7.501552 2.474533 9.380409 8.865642 28 C 10.282688 10.052189 3.768504 11.633544 11.429612 29 C 9.409130 8.664373 3.750664 10.677803 10.015460 30 C 10.430350 9.878544 4.258801 11.741212 11.246265 31 C 11.773300 11.093281 5.685438 13.068111 12.448825 32 H 2.762545 3.831383 4.305309 3.980933 4.797674 33 H 4.117856 4.453413 3.632043 5.440121 5.703948 34 H 2.948167 4.200641 4.652262 4.234416 5.202571 35 H 4.557078 3.782183 4.045578 5.572172 4.940096 36 H 3.380207 2.937132 5.318559 4.155154 3.786874 37 H 4.559446 4.569075 4.300682 5.512993 5.517435 38 H 3.949048 2.841755 4.896188 4.994366 4.150329 39 H 3.343374 1.079620 6.517733 3.859914 2.142392 40 H 2.146495 3.859172 8.638277 1.078888 3.402966 41 H 3.828963 2.159402 8.837535 3.391557 1.079594 42 H 3.353967 4.695483 7.066799 4.018125 5.210587 43 H 7.544369 8.250334 2.210335 8.890066 9.512599 44 H 5.393437 4.647771 8.085992 5.858486 5.159870 45 H 9.205894 9.448161 2.733119 10.573893 10.793901 46 H 7.340250 6.554612 2.660499 8.578751 7.902918 47 H 11.206775 11.074420 4.640828 12.568409 12.452202 48 H 9.752124 8.752604 4.615231 10.962335 10.065371 21 22 23 24 25 21 C 0.000000 22 C 6.794856 0.000000 23 C 4.761393 8.801250 0.000000 24 C 7.897760 2.531738 9.738492 0.000000 25 C 2.087250 7.657515 5.201907 8.123952 0.000000 26 C 8.912032 3.017549 11.033365 1.399133 9.211107 27 C 8.144894 3.765027 9.693230 1.398743 8.035675 28 C 9.995926 4.397302 12.130001 2.417581 10.092667 29 C 9.316071 4.943855 10.919524 2.418359 9.028110 30 C 10.183286 5.202022 12.082847 2.792499 10.012914 31 C 11.438789 6.605202 13.347850 4.219156 11.126566 32 H 4.767294 4.221141 4.829879 5.677536 5.908266 33 H 3.238137 3.781268 6.088228 4.663612 3.880106 34 H 2.642262 4.407049 5.187303 5.938907 4.126774 35 H 6.316351 4.846943 5.700846 4.826865 6.494390 36 H 5.972321 5.788621 4.296139 6.344576 6.424865 37 H 6.863765 4.692657 5.909352 5.329420 7.510091 38 H 3.744353 5.590716 5.039705 5.600784 3.221236 39 H 4.667688 7.183080 3.362910 7.319401 4.212405 40 H 4.590468 8.503290 2.156440 9.960134 5.817966 41 H 5.634727 9.354095 2.137071 9.741053 5.273028 42 H 1.077113 6.822937 4.896174 8.239814 3.143659 43 H 7.510841 1.076284 9.768630 2.937796 8.441410 44 H 3.128142 8.504647 5.726857 8.733907 1.077067 45 H 8.999047 2.718872 11.276371 2.156666 9.516245 46 H 7.570053 4.027604 8.793650 2.139527 7.359079 47 H 10.825994 5.055028 13.115505 3.397024 10.980403 48 H 9.691022 5.882260 11.071104 3.398115 9.191016 26 27 28 29 30 26 C 0.000000 27 C 2.409107 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798888 6.118555 8.060099 7.492984 8.367612 33 H 5.703037 5.019624 6.813393 6.250778 7.054030 34 H 6.926572 6.458945 8.164628 7.770952 8.541791 35 H 6.179487 4.575990 7.105040 5.757854 6.928355 36 H 7.654754 6.269163 8.695748 7.498851 8.631317 37 H 6.517848 5.458018 7.591128 6.698808 7.673530 38 H 6.893540 5.307919 7.760129 6.386428 7.542552 39 H 8.694928 6.927786 9.576779 7.998602 9.270931 40 H 11.122734 10.214138 12.353514 11.538821 12.548577 41 H 11.112799 9.389705 12.037529 10.459816 11.744341 42 H 9.189170 8.640777 10.351876 9.866992 10.664771 43 H 2.907816 4.307816 4.240810 5.305470 5.281128 44 H 9.823845 8.506291 10.604116 9.391154 10.408797 45 H 1.080614 3.394026 2.125300 3.863584 3.378793 46 H 3.383169 1.079578 3.861668 2.140774 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372406 3.318446 0.000000 34 H 9.911867 2.561013 1.772582 0.000000 35 H 8.163803 3.051389 4.246993 4.686943 0.000000 36 H 9.900551 2.502254 4.720188 4.512598 1.770709 37 H 8.970823 2.478025 4.895069 4.821553 1.768282 38 H 8.715589 4.021781 2.545520 3.482430 3.454950 39 H 10.417549 4.279221 4.488034 4.651781 3.449032 40 H 13.901907 4.516218 6.118421 4.701564 6.455067 41 H 12.882421 5.766753 6.551515 6.203973 5.486523 42 H 11.966213 4.685982 3.630048 2.540457 6.708435 43 H 6.613987 5.154435 4.596485 5.166907 5.905075 44 H 11.435260 6.842523 4.767329 5.174756 7.103104 45 H 4.570223 6.834380 5.857717 6.893430 6.666076 46 H 4.584428 5.546680 4.583454 6.002990 3.685494 47 H 2.667837 8.937481 7.673696 8.976868 8.132729 48 H 2.667356 8.015639 6.771221 8.334108 5.953138 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935823 4.793014 0.000000 39 H 3.063020 4.609919 2.380268 0.000000 40 H 4.976339 6.180868 5.966168 4.938722 0.000000 41 H 4.437156 6.202117 4.704954 2.493161 4.286208 42 H 6.206782 6.988927 4.556948 5.337467 4.234662 43 H 6.830253 5.665622 6.565829 8.234525 9.341561 44 H 7.102225 8.264601 3.738049 4.568013 6.585551 45 H 7.990461 6.771031 7.381291 9.192129 11.158468 46 H 5.410897 4.801463 4.454235 5.926761 9.462300 47 H 9.691129 8.522478 8.767269 10.624999 13.251751 48 H 7.718594 7.074469 6.512903 7.983335 11.879016 41 42 43 44 45 41 H 0.000000 42 H 6.127756 0.000000 43 H 10.392974 7.469431 0.000000 44 H 5.467080 4.156406 9.292234 0.000000 45 H 11.550011 9.156976 2.243606 10.206049 0.000000 46 H 8.379826 8.125008 4.776836 7.802356 4.282164 47 H 13.082067 11.137139 4.688176 11.499406 2.448148 48 H 10.403712 10.326844 6.323737 9.446207 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901105 0.0620181 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3306199564 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2908044815 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.chk" B after Tr= 0.000000 -0.000003 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2429. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3632 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2809. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3632 238. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 5 cycles NFock= 5 Conv=0.13D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003096 -0.000001935 2 9 0.000000433 -0.000003355 -0.000000808 3 9 -0.000000023 0.000000036 -0.000000615 4 8 -0.000000316 0.000001631 0.000000553 5 7 -0.000000968 -0.000002059 0.000002884 6 7 0.000000189 0.000000168 -0.000001341 7 7 -0.000000689 0.000000156 0.000004146 8 7 -0.000000846 -0.000002208 0.000005077 9 7 -0.000000452 0.000004656 0.000000416 10 6 -0.000000043 -0.000000392 0.000000148 11 6 0.000000507 -0.000000687 -0.000001915 12 6 -0.000000099 -0.000002036 0.000001324 13 6 0.000000088 -0.000000172 -0.000000033 14 6 0.000000577 0.000001104 -0.000002995 15 6 0.000000627 -0.000001100 -0.000001839 16 6 0.000000437 -0.000001572 -0.000000606 17 6 -0.000000131 0.000001421 0.000000132 18 6 0.000000390 -0.000000570 -0.000001380 19 6 -0.000000027 -0.000001702 -0.000000875 20 6 -0.000000055 0.000001539 -0.000000018 21 6 -0.000000271 -0.000002712 0.000003817 22 6 0.000000453 -0.000002681 -0.000001657 23 6 0.000000290 -0.000000048 -0.000000143 24 6 0.000000087 0.000000471 -0.000001094 25 6 -0.000001187 -0.000000607 0.000004840 26 6 0.000000222 -0.000000195 -0.000001077 27 6 -0.000000031 0.000002292 -0.000000400 28 6 0.000000042 0.000000890 -0.000000869 29 6 -0.000000021 0.000003428 -0.000000150 30 6 -0.000000117 0.000002626 -0.000000238 31 6 -0.000000266 0.000004048 0.000000053 32 1 0.000000593 -0.000001841 -0.000002289 33 1 -0.000000222 -0.000001616 0.000001595 34 1 0.000000029 -0.000003164 0.000000821 35 1 0.000000373 0.000002194 -0.000002567 36 1 0.000000559 0.000001318 -0.000003214 37 1 0.000000909 0.000000707 -0.000004434 38 1 -0.000000432 0.000001412 0.000001869 39 1 -0.000000260 0.000002604 0.000000450 40 1 0.000000475 -0.000002879 -0.000000994 41 1 -0.000000246 0.000002783 0.000000263 42 1 -0.000000409 -0.000004191 0.000003010 43 1 0.000000584 -0.000003435 -0.000001667 44 1 -0.000001397 0.000000482 0.000006216 45 1 0.000000381 -0.000001658 -0.000001296 46 1 -0.000000117 0.000002861 -0.000000570 47 1 0.000000135 0.000000309 -0.000000714 48 1 -0.000000341 0.000004840 0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006216 RMS 0.000001820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000061 Search for a local minimum. Step number 150 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= -3.91D-11 DEPred=-2.81D-11 R= 1.39D+00 Trust test= 1.39D+00 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-4.66483739D-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= 1.41320465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002404 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 -0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 -0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 -0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 -0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 -0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 -0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 -0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 -0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 -0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 0.00000 0.00000 0.00000 0.00000 1.86440 A3 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A4 1.91285 -0.00000 0.00000 -0.00000 -0.00000 1.91285 A5 2.26836 0.00000 0.00000 0.00000 0.00000 2.26836 A6 1.95327 -0.00000 0.00000 -0.00000 -0.00000 1.95327 A7 1.79047 0.00000 0.00000 0.00000 0.00000 1.79047 A8 1.79172 0.00000 0.00000 0.00000 0.00000 1.79172 A9 1.87203 0.00000 0.00000 0.00000 0.00000 1.87204 A10 1.89699 -0.00000 0.00000 -0.00000 -0.00000 1.89699 A11 1.92939 -0.00000 0.00000 -0.00000 -0.00000 1.92939 A12 1.92145 0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91219 -0.00000 0.00000 0.00000 0.00000 1.91219 A14 1.93088 -0.00000 0.00000 -0.00000 -0.00000 1.93088 A15 1.93906 -0.00000 0.00000 0.00000 0.00000 1.93906 A16 1.94826 -0.00000 0.00000 -0.00000 -0.00000 1.94826 A17 1.85396 0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92373 0.00000 0.00000 0.00000 0.00000 1.92373 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.88394 -0.00000 0.00000 -0.00000 -0.00000 1.88394 A21 1.92835 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-8.937348D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747129 -1.563769 2.599349 2 9 0 -3.557640 -0.956623 1.729431 3 9 0 -6.923131 -0.957278 -1.513400 4 8 0 -0.782905 0.324092 -1.209762 5 7 0 -2.191447 1.985874 0.816344 6 7 0 1.565467 -1.040961 0.233167 7 7 0 -1.983730 2.729472 -0.291359 8 7 0 -3.807505 3.454271 0.812065 9 7 0 8.668237 0.759151 -1.745506 10 6 0 -1.504158 -0.181153 -0.113050 11 6 0 -0.862871 -1.542494 0.272655 12 6 0 -1.381600 0.814055 1.060323 13 6 0 -2.968662 -0.393863 -0.487143 14 6 0 -0.774668 -2.470210 -0.935768 15 6 0 0.493709 -1.360423 0.886709 16 6 0 -3.929639 -0.773783 0.442631 17 6 0 -3.407236 -0.212307 -1.795936 18 6 0 2.658688 -0.932241 1.061397 19 6 0 -5.260512 -0.969856 0.133251 20 6 0 -4.733913 -0.398501 -2.159670 21 6 0 -3.287267 2.421190 1.450467 22 6 0 2.399402 -1.179311 2.382289 23 6 0 -5.637026 -0.774497 -1.183372 24 6 0 3.956222 -0.572928 0.480103 25 6 0 -2.977922 3.597058 -0.246075 26 6 0 5.120889 -0.526501 1.254033 27 6 0 4.038280 -0.268066 -0.882544 28 6 0 6.333162 -0.183575 0.688087 29 6 0 5.245835 0.075473 -1.460241 30 6 0 6.401979 0.119877 -0.675901 31 6 0 7.652166 0.472716 -1.265721 32 1 0 -1.515926 -1.984387 1.025795 33 1 0 -0.339408 1.116157 1.146257 34 1 0 -1.705984 0.376728 1.999347 35 1 0 -0.102078 -2.047184 -1.677549 36 1 0 -1.756506 -2.606814 -1.385838 37 1 0 -0.393715 -3.443801 -0.632930 38 1 0 -1.027711 1.260004 -1.300211 39 1 0 -2.679611 0.076300 -2.539472 40 1 0 -5.971671 -1.260273 0.890819 41 1 0 -5.066802 -0.256785 -3.176834 42 1 0 -3.654543 1.967360 2.355629 43 1 0 3.074139 -1.158212 3.220545 44 1 0 -3.100057 4.356495 -1.000006 45 1 0 5.085383 -0.764342 2.307549 46 1 0 3.139040 -0.303977 -1.478839 47 1 0 7.227475 -0.151360 1.293092 48 1 0 5.300241 0.310015 -2.513425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433556 0.000000 3 F 8.724415 4.673594 0.000000 4 O 4.518224 4.240075 6.279847 0.000000 5 N 4.941083 3.370237 6.039758 2.974999 0.000000 6 N 2.557699 5.337803 8.666822 3.075754 4.859653 7 N 5.851983 4.488662 6.283565 2.841004 1.350219 8 N 7.008551 4.512203 5.880193 4.799376 2.183541 9 N 9.328327 12.825409 15.687280 9.476306 11.225001 10 C 3.786427 2.865812 5.650541 1.406505 2.456042 11 C 2.829498 3.118850 6.345016 2.384974 3.809212 12 C 3.543181 2.884120 6.361622 2.398289 1.445177 13 C 4.970132 2.361524 4.124132 2.411467 2.822462 14 C 3.954056 4.139947 6.358161 2.807715 4.993380 15 C 1.743190 4.157723 7.805931 2.976999 4.291004 16 C 5.210343 1.351913 3.580603 3.719902 3.282785 17 C 6.197074 3.606222 3.605042 2.741977 3.624106 18 C 2.533414 6.252167 9.921767 4.310579 5.665620 19 C 6.521205 2.334039 2.340068 4.850459 4.315335 20 C 7.351730 4.101246 2.350015 4.127340 4.583234 21 C 5.785860 3.400080 5.780836 4.212656 1.338818 22 C 1.710243 5.996846 10.106202 5.028929 5.791932 23 C 7.462531 3.583495 1.340296 4.976956 4.846703 24 C 3.971303 7.626674 11.067163 5.110735 6.667410 25 C 6.971842 4.997470 6.157334 4.056982 2.084033 26 C 4.692077 8.702176 12.365382 6.453571 7.744279 27 C 4.963276 8.061918 11.001160 4.868423 6.839296 28 C 6.063137 9.975468 13.460106 7.382273 8.797267 29 C 6.277400 9.420212 12.212827 6.039061 8.009097 30 C 6.748278 10.302353 13.394783 7.207584 8.919401 31 C 8.171021 11.690752 14.647372 8.436565 10.174544 32 H 2.788263 2.391652 6.061380 3.296075 4.032762 33 H 3.236363 3.872147 7.397183 2.524854 2.072510 34 H 3.184853 2.297674 6.429431 3.339645 2.055364 35 H 4.387106 4.973704 6.909530 2.511035 5.181748 36 H 4.820565 3.958802 5.425058 3.093398 5.111904 37 H 3.909435 4.666607 7.042109 3.831608 5.900306 38 H 5.131307 4.526886 6.302203 0.971618 2.522097 39 H 6.390606 4.478994 4.486488 2.329597 3.891821 40 H 6.939269 2.573523 2.603335 5.817727 4.983283 41 H 8.299053 5.180616 2.589143 4.749585 5.407648 42 H 5.648272 2.991853 5.848637 4.864016 2.123768 43 H 2.442404 6.800334 11.063273 6.058187 6.587249 44 H 7.925006 5.990695 6.566251 4.655477 3.121626 45 H 4.420937 8.664470 12.603226 6.927696 7.920836 46 H 4.892845 7.454157 10.083416 3.981020 6.239020 47 H 6.759889 10.823934 14.448722 8.405743 9.670117 48 H 7.098053 9.902941 12.329513 6.221286 8.367870 6 7 8 9 10 6 N 0.000000 7 N 5.204622 0.000000 8 N 7.029300 2.251451 0.000000 9 N 7.589788 10.929826 13.017257 0.000000 10 C 3.206515 2.955253 4.401993 10.345371 0.000000 11 C 2.479903 4.452431 5.824903 10.010622 1.553470 12 C 3.579173 2.420420 3.594076 10.434314 1.543458 13 C 4.636368 3.280800 4.147256 11.761392 1.526422 14 C 2.980839 5.377154 6.881314 10.012637 2.539450 15 C 1.295314 4.924712 6.456569 8.845567 2.526196 16 C 5.505584 4.074077 4.245919 12.878056 2.557919 17 C 5.434308 3.597803 4.517264 12.114591 2.540626 18 C 1.375832 6.065487 7.817627 6.845012 4.390073 19 C 6.827081 4.960104 4.705839 14.160835 3.846155 20 C 6.769093 4.564900 4.953109 13.458429 3.829779 21 C 6.084187 2.197318 1.321159 12.486420 3.520831 22 C 2.309396 6.452815 7.903251 7.752072 4.739285 23 C 7.345304 5.140045 5.021095 14.398216 4.310249 24 C 2.448620 6.839885 8.752370 5.378741 5.506457 25 C 6.510244 1.320293 1.352130 12.080357 4.057653 26 C 3.734683 7.966506 9.785607 4.820146 6.773436 27 C 2.820812 6.752728 8.847815 4.820413 5.596275 28 C 4.865488 8.866558 10.774155 3.501954 7.878160 29 C 4.202281 7.789519 9.926863 3.501660 6.887902 30 C 5.056263 8.790789 10.842775 2.586243 7.931861 31 C 6.448704 9.944486 12.022101 1.159586 9.251728 32 H 3.318629 4.916727 5.905591 10.905241 2.132782 33 H 3.019179 2.715386 4.195969 9.467175 2.150700 34 H 3.978897 3.295434 3.911176 11.036060 2.194125 35 H 2.728375 5.317760 7.084798 9.208613 2.809903 36 H 4.013549 5.452106 6.765657 10.960581 2.750909 37 H 3.219032 6.383896 7.831051 10.050951 3.485432 38 H 3.790812 2.022645 4.123563 9.719081 1.926988 39 H 5.191964 3.546488 4.890360 11.396066 2.708411 40 H 7.568953 5.763617 5.188134 15.011835 4.704352 41 H 7.498669 5.171946 5.591876 13.846736 4.699460 42 H 6.387749 3.221642 2.148695 13.043388 3.915946 43 H 3.348770 7.282142 8.627444 7.722168 5.747026 44 H 7.240191 2.096561 2.144317 12.328398 4.891199 45 H 4.095044 8.302615 9.955733 5.620065 7.044251 46 H 2.439311 6.070806 8.223573 5.636788 4.841462 47 H 5.828650 9.780388 11.619068 3.483948 8.844182 48 H 4.828813 7.990468 10.192951 3.483507 7.232074 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053864 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166209 3.065171 1.390071 3.838189 4.484123 17 C 3.538681 3.648949 1.392209 3.573294 4.871562 18 C 3.660040 4.401531 5.861305 4.259337 2.213818 19 C 4.436958 4.368954 2.443201 4.849397 5.816468 20 C 4.712738 4.803816 2.431764 4.633091 6.126479 21 C 4.793301 2.523224 3.432254 5.994419 5.377192 22 C 3.901907 4.474045 6.137319 4.769764 2.429245 23 C 5.049990 5.066193 2.783843 5.155509 6.497265 24 C 4.920035 5.545514 6.994401 5.290151 3.574139 25 C 5.581893 3.464106 3.998206 6.491667 6.157275 26 C 6.148229 6.642062 8.275876 6.582616 4.716052 27 C 5.194221 5.858398 7.019217 5.293084 4.109438 28 C 7.334993 7.787900 9.378130 7.641129 5.960171 29 C 6.552636 7.128930 8.285238 6.557594 5.491145 30 C 7.512741 8.005027 9.386611 7.634156 6.288139 31 C 8.884454 9.334662 10.684527 8.932033 7.696548 32 H 1.090399 2.801876 2.632335 2.152491 2.108864 33 H 2.847038 1.088493 3.444000 4.169690 2.625814 34 H 2.715828 1.085470 2.893233 4.193722 3.015676 35 H 2.153325 4.161707 3.516793 1.086999 2.720665 36 H 2.163783 4.222156 2.678456 1.088682 3.432408 37 H 2.157582 4.687468 3.994212 1.088447 2.727140 38 H 3.217930 2.428215 2.676499 3.756507 3.736839 39 H 3.718749 3.897132 2.125242 3.561655 4.885984 40 H 5.153796 5.039872 3.415774 5.639965 6.466157 41 H 5.587939 5.716722 3.414003 5.323911 6.974932 42 H 4.944825 2.859055 3.758611 6.230489 5.517233 43 H 4.933332 5.330104 7.130682 5.814602 3.485154 44 H 6.436051 4.443753 4.779770 7.212174 7.011276 45 H 6.334670 6.772650 8.533183 6.911534 4.843302 46 H 4.540588 5.304105 6.188341 4.506063 3.702657 47 H 8.272257 8.666164 10.353225 8.624337 6.853510 48 H 7.012701 7.594257 8.542600 6.864632 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619217 6.743744 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081503 2.420999 0.000000 21 C 3.411191 4.181965 6.837488 4.138593 4.803804 22 C 6.632005 7.218705 1.368586 7.986008 8.492540 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888508 7.715628 1.466494 9.231795 9.083902 25 C 4.525962 4.134929 7.348156 5.119650 4.765484 26 C 9.090192 9.062557 2.502832 10.451134 10.430095 27 C 8.093181 7.501540 2.474532 9.380399 8.865632 28 C 10.282689 10.052191 3.768504 11.633544 11.429613 29 C 9.409118 8.664361 3.750663 10.677793 10.015450 30 C 10.430344 9.878538 4.258801 11.741207 11.246260 31 C 11.773293 11.093275 5.685438 13.068106 12.448820 32 H 2.762545 3.831382 4.305308 3.980933 4.797672 33 H 4.117855 4.453413 3.632040 5.440120 5.703948 34 H 2.948166 4.200642 4.652258 4.234415 5.202572 35 H 4.557075 3.782176 4.045584 5.572169 4.940090 36 H 3.380209 2.937134 5.318560 4.155156 3.786874 37 H 4.559451 4.569075 4.300680 5.512998 5.517436 38 H 3.949047 2.841757 4.896188 4.994366 4.150330 39 H 3.343374 1.079620 6.517733 3.859914 2.142392 40 H 2.146494 3.859172 8.638275 1.078888 3.402966 41 H 3.828962 2.159402 8.837535 3.391557 1.079593 42 H 3.353968 4.695486 7.066796 4.018126 5.210591 43 H 7.544369 8.250335 2.210335 8.890065 9.512599 44 H 5.393437 4.647775 8.085991 5.858486 5.159873 45 H 9.205903 9.448170 2.733119 10.573900 10.793909 46 H 7.340231 6.554592 2.660498 8.578735 7.902901 47 H 11.206779 11.074425 4.640827 12.568413 12.452207 48 H 9.752106 8.752586 4.615231 10.962320 10.065356 21 22 23 24 25 21 C 0.000000 22 C 6.794858 0.000000 23 C 4.761396 8.801249 0.000000 24 C 7.897751 2.531739 9.738490 0.000000 25 C 2.087251 7.657520 5.201908 8.123944 0.000000 26 C 8.912045 3.017551 11.033367 1.399133 9.211124 27 C 8.144856 3.765026 9.693220 1.398743 8.035631 28 C 9.995933 4.397303 12.130002 2.417581 10.092677 29 C 9.316031 4.943855 10.919514 2.418359 9.028064 30 C 10.183268 5.202022 12.082842 2.792499 10.012896 31 C 11.438768 6.605202 13.347844 4.219156 11.126543 32 H 4.767295 4.221140 4.829878 5.677535 5.908267 33 H 3.238136 3.781273 6.088227 4.663604 3.880105 34 H 2.642262 4.407051 5.187303 5.938899 4.126775 35 H 6.316349 4.846946 5.700841 4.826872 6.494387 36 H 5.972326 5.788620 4.296140 6.344579 6.424869 37 H 6.863768 4.692651 5.909355 5.329419 7.510092 38 H 3.744352 5.590721 5.039705 5.600780 3.221234 39 H 4.667693 7.183081 3.362910 7.319399 4.212409 40 H 4.590468 8.503287 2.156441 9.960130 5.817965 41 H 5.634733 9.354095 2.137071 9.741052 5.273033 42 H 1.077113 6.822939 4.896176 8.239806 3.143660 43 H 7.510844 1.076284 9.768629 2.937797 8.441415 44 H 3.128142 8.504653 5.726859 8.733899 1.077067 45 H 8.999081 2.718875 11.276378 2.156665 9.516286 46 H 7.569992 4.027602 8.793635 2.139527 7.359008 47 H 10.826014 5.055030 13.115509 3.397024 10.980429 48 H 9.690964 5.882259 11.071089 3.398115 9.190947 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798885 6.118555 8.060096 7.492985 8.367611 33 H 5.703051 5.019588 6.813399 6.250744 7.054015 34 H 6.926580 6.458918 8.164632 7.770926 8.541779 35 H 6.179485 4.576009 7.105039 5.757871 6.928362 36 H 7.654749 6.269177 8.695745 7.498865 8.631322 37 H 6.517832 5.458038 7.591116 6.698826 7.673533 38 H 6.893551 5.307891 7.760135 6.386400 7.542542 39 H 8.694932 6.927774 9.576781 7.998590 9.270926 40 H 11.122735 10.214128 12.353513 11.538810 12.548571 41 H 11.112802 9.389697 12.037530 10.459807 11.744337 42 H 9.189182 8.640742 10.351882 9.866956 10.664755 43 H 2.907820 4.307815 4.240813 5.305469 5.281129 44 H 9.823864 8.506246 10.604127 9.391106 10.408778 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141610 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372389 3.318446 0.000000 34 H 9.911854 2.561013 1.772583 0.000000 35 H 8.163810 3.051389 4.246991 4.686941 0.000000 36 H 9.900557 2.502252 4.720189 4.512599 1.770709 37 H 8.970827 2.478027 4.895067 4.821553 1.768282 38 H 8.715576 4.021782 2.545517 3.482429 3.454948 39 H 10.417543 4.279219 4.488034 4.651782 3.449024 40 H 13.901901 4.516218 6.118419 4.701562 6.455065 41 H 12.882416 5.766751 6.551514 6.203973 5.486516 42 H 11.966194 4.685983 3.630048 2.540458 6.708434 43 H 6.613988 5.154434 4.596491 5.166908 5.905078 44 H 11.435236 6.842523 4.767328 5.174757 7.103101 45 H 4.570224 6.834376 5.857750 6.893453 6.666067 46 H 4.584428 5.546681 4.583395 6.002949 3.685526 47 H 2.667837 8.937478 7.673714 8.976880 8.132724 48 H 2.667356 8.015640 6.771172 8.334072 5.953161 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935829 4.793015 0.000000 39 H 3.063021 4.609917 2.380272 0.000000 40 H 4.976340 6.180874 5.966167 4.938723 0.000000 41 H 4.437157 6.202117 4.704957 2.493162 4.286208 42 H 6.206785 6.988930 4.556947 5.337472 4.234661 43 H 6.830251 5.665615 6.565833 8.234527 9.341558 44 H 7.102230 8.264602 3.738048 4.568019 6.585550 45 H 7.990448 6.771000 7.381316 9.192139 11.158473 46 H 5.410921 4.801501 4.454184 5.926740 9.462285 47 H 9.691121 8.522457 8.767284 10.625005 13.251754 48 H 7.718615 7.074499 6.512860 7.983316 11.879001 41 42 43 44 45 41 H 0.000000 42 H 6.127760 0.000000 43 H 10.392975 7.469434 0.000000 44 H 5.467085 4.156406 9.292241 0.000000 45 H 11.550019 9.157009 2.243613 10.206092 0.000000 46 H 8.379812 8.124954 4.776833 7.802282 4.282164 47 H 13.082072 11.137158 4.688180 11.499434 2.448148 48 H 10.403698 10.326792 6.323736 9.446133 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901102 0.0620182 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3310400865 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2912246092 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3304 2802. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2240 2118. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 3 cycles NFock= 3 Conv=0.41D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000730 -0.000003309 -0.000002132 2 9 0.000000367 -0.000003288 -0.000000885 3 9 0.000000113 0.000000045 -0.000000510 4 8 -0.000000196 0.000001273 0.000000692 5 7 -0.000000337 -0.000001502 0.000002995 6 7 0.000000229 0.000000121 -0.000001493 7 7 -0.000000925 -0.000000434 0.000003989 8 7 -0.000001069 -0.000002098 0.000005108 9 7 -0.000000406 0.000004819 0.000000380 10 6 -0.000000022 -0.000000219 -0.000000018 11 6 0.000000448 -0.000000599 -0.000001810 12 6 -0.000000225 -0.000001680 0.000001352 13 6 -0.000000064 -0.000000253 -0.000000202 14 6 0.000000588 0.000001009 -0.000003132 15 6 0.000000237 -0.000001070 -0.000001614 16 6 0.000000265 -0.000001752 -0.000000580 17 6 -0.000000055 0.000001411 0.000000275 18 6 0.000000416 -0.000000742 -0.000001200 19 6 0.000000409 -0.000001673 -0.000000554 20 6 -0.000000074 0.000001545 -0.000000010 21 6 -0.000000588 -0.000003012 0.000003498 22 6 0.000000505 -0.000002397 -0.000001630 23 6 -0.000000029 -0.000000029 -0.000000505 24 6 0.000000235 0.000000484 -0.000000917 25 6 -0.000000960 -0.000000472 0.000005275 26 6 0.000000275 -0.000000230 -0.000000968 27 6 -0.000000041 0.000002316 -0.000000695 28 6 0.000000090 0.000000864 -0.000000541 29 6 -0.000000265 0.000003423 -0.000000334 30 6 -0.000000164 0.000002730 -0.000000234 31 6 -0.000000156 0.000003790 0.000000026 32 1 0.000000662 -0.000001777 -0.000002437 33 1 -0.000000271 -0.000001639 0.000001673 34 1 0.000000068 -0.000003120 0.000000746 35 1 0.000000412 0.000002187 -0.000002593 36 1 0.000000610 0.000001351 -0.000003169 37 1 0.000000888 0.000000725 -0.000004414 38 1 -0.000000508 0.000001434 0.000001892 39 1 -0.000000303 0.000002613 0.000000479 40 1 0.000000362 -0.000002893 -0.000001026 41 1 -0.000000242 0.000002788 0.000000215 42 1 -0.000000364 -0.000004166 0.000003104 43 1 0.000000583 -0.000003425 -0.000001704 44 1 -0.000001347 0.000000452 0.000006193 45 1 0.000000392 -0.000001614 -0.000001369 46 1 -0.000000065 0.000002840 -0.000000554 47 1 0.000000125 0.000000334 -0.000000713 48 1 -0.000000332 0.000004839 0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006193 RMS 0.000001817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000042 Search for a local minimum. Step number 151 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 DE= 3.05D-11 DEPred=-8.94D-12 R=-3.41D+00 Trust test=-3.41D+00 RLast= 7.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-2.29221839D-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= 1.41320465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002890 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 -0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 -0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 -0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 -0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 -0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 0.00000 0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 0.00000 0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 0.00000 0.00000 0.00000 0.00000 2.64378 R48 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 0.00000 0.00000 0.00000 0.00000 1.56033 A2 1.86440 0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.00000 -0.00001 -0.00001 0.00713 D103 0.00222 0.00000 0.00000 -0.00000 -0.00000 0.00222 D104 -3.13416 -0.00000 0.00000 -0.00001 -0.00001 -3.13416 D105 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D106 0.00050 -0.00000 0.00000 0.00000 0.00000 0.00051 D107 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D108 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D109 -0.00167 -0.00000 0.00000 0.00000 0.00000 -0.00166 D110 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D111 3.13478 0.00000 0.00000 0.00000 0.00000 3.13478 D112 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D113 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D114 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D115 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D120 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D121 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 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 0.000029 0.000004 NO Predicted change in Energy=-8.993139D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563771 2.599342 2 9 0 -3.557639 -0.956635 1.729426 3 9 0 -6.923133 -0.957272 -1.513402 4 8 0 -0.782906 0.324100 -1.209760 5 7 0 -2.191449 1.985872 0.816357 6 7 0 1.565468 -1.040961 0.233161 7 7 0 -1.983735 2.729475 -0.291344 8 7 0 -3.807510 3.454265 0.812086 9 7 0 8.668246 0.759137 -1.745503 10 6 0 -1.504160 -0.181150 -0.113050 11 6 0 -0.862870 -1.542493 0.272647 12 6 0 -1.381602 0.814052 1.060328 13 6 0 -2.968664 -0.393860 -0.487144 14 6 0 -0.774667 -2.470201 -0.935782 15 6 0 0.493709 -1.360423 0.886701 16 6 0 -3.929640 -0.773787 0.442628 17 6 0 -3.407239 -0.212295 -1.795935 18 6 0 2.658688 -0.932240 1.061392 19 6 0 -5.260512 -0.969861 0.133247 20 6 0 -4.733916 -0.398488 -2.159669 21 6 0 -3.287270 2.421182 1.450481 22 6 0 2.399401 -1.179309 2.382284 23 6 0 -5.637028 -0.774492 -1.183374 24 6 0 3.956224 -0.572928 0.480100 25 6 0 -2.977928 3.597060 -0.246054 26 6 0 5.120880 -0.526450 1.254043 27 6 0 4.038294 -0.268121 -0.882559 28 6 0 6.333155 -0.183528 0.688098 29 6 0 5.245852 0.075414 -1.460254 30 6 0 6.401984 0.119868 -0.675902 31 6 0 7.652173 0.472703 -1.265720 32 1 0 -1.515925 -1.984391 1.025784 33 1 0 -0.339410 1.116154 1.146264 34 1 0 -1.705985 0.376719 1.999350 35 1 0 -0.102074 -2.047172 -1.677558 36 1 0 -1.756503 -2.606800 -1.385855 37 1 0 -0.393716 -3.443795 -0.632949 38 1 0 -1.027714 1.260012 -1.300205 39 1 0 -2.679615 0.076318 -2.539469 40 1 0 -5.971671 -1.260283 0.890814 41 1 0 -5.066805 -0.256766 -3.176833 42 1 0 -3.654545 1.967347 2.355642 43 1 0 3.074137 -1.158215 3.220540 44 1 0 -3.100064 4.356501 -0.999981 45 1 0 5.085364 -0.764242 2.307570 46 1 0 3.139063 -0.304071 -1.478864 47 1 0 7.227460 -0.151272 1.293114 48 1 0 5.300267 0.309912 -2.513448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433553 0.000000 3 F 8.724414 4.673594 0.000000 4 O 4.518221 4.240076 6.279848 0.000000 5 N 4.941077 3.370240 6.039760 2.975001 0.000000 6 N 2.557699 5.337804 8.666824 3.075756 4.859657 7 N 5.851978 4.488663 6.283565 2.841005 1.350219 8 N 7.008545 4.512204 5.880192 4.799378 2.183541 9 N 9.328327 12.825415 15.687288 9.476315 11.225016 10 C 3.786424 2.865812 5.650542 1.406505 2.456043 11 C 2.829498 3.118849 6.345017 2.384972 3.809213 12 C 3.543176 2.884122 6.361622 2.398289 1.445177 13 C 4.970130 2.361524 4.124132 2.411467 2.822464 14 C 3.954058 4.139947 6.358163 2.807713 4.993381 15 C 1.743189 4.157722 7.805931 2.976998 4.291004 16 C 5.210340 1.351913 3.580603 3.719903 3.282788 17 C 6.197072 3.606221 3.605042 2.741978 3.624107 18 C 2.533413 6.252167 9.921768 4.310579 5.665620 19 C 6.521203 2.334039 2.340068 4.850459 4.315338 20 C 7.351729 4.101246 2.350015 4.127340 4.583235 21 C 5.785854 3.400081 5.780835 4.212657 1.338818 22 C 1.710243 5.996844 10.106201 5.028926 5.791926 23 C 7.462529 3.583495 1.340296 4.976956 4.846705 24 C 3.971304 7.626676 11.067166 5.110737 6.667414 25 C 6.971836 4.997472 6.157334 4.056984 2.084032 26 C 4.692076 8.702169 12.365379 6.453561 7.744255 27 C 4.963277 8.061931 11.001172 4.868446 6.839335 28 C 6.063136 9.975463 13.460105 7.382268 8.797251 29 C 6.277401 9.420225 12.212840 6.039082 8.009136 30 C 6.748278 10.302357 13.394789 7.207591 8.919412 31 C 8.171021 11.690758 14.647379 8.436574 10.174558 32 H 2.788264 2.391651 6.061380 3.296074 4.032763 33 H 3.236356 3.872149 7.397184 2.524854 2.072510 34 H 3.184848 2.297676 6.429431 3.339645 2.055364 35 H 4.387105 4.973706 6.909535 2.511035 5.181751 36 H 4.820568 3.958802 5.425060 3.093393 5.111903 37 H 3.909440 4.666604 7.042107 3.831607 5.900306 38 H 5.131304 4.526888 6.302203 0.971618 2.522099 39 H 6.390605 4.478994 4.486488 2.329597 3.891821 40 H 6.939267 2.573523 2.603334 5.817728 4.983286 41 H 8.299053 5.180616 2.589144 4.749586 5.407648 42 H 5.648266 2.991856 5.848638 4.864016 2.123768 43 H 2.442403 6.800332 11.063272 6.058184 6.587243 44 H 7.925000 5.990697 6.566250 4.655479 3.121625 45 H 4.420936 8.664455 12.603217 6.927676 7.920787 46 H 4.892848 7.454179 10.083434 3.981062 6.239089 47 H 6.759888 10.823924 14.448717 8.405731 9.670084 48 H 7.098055 9.902961 12.329532 6.221318 8.367930 6 7 8 9 10 6 N 0.000000 7 N 5.204627 0.000000 8 N 7.029304 2.251452 0.000000 9 N 7.589790 10.929845 13.017276 0.000000 10 C 3.206517 2.955253 4.401993 10.345379 0.000000 11 C 2.479903 4.452430 5.824903 10.010624 1.553471 12 C 3.579176 2.420419 3.594076 10.434326 1.543458 13 C 4.636370 3.280799 4.147256 11.761400 1.526422 14 C 2.980837 5.377154 6.881314 10.012635 2.539450 15 C 1.295314 4.924712 6.456569 8.845569 2.526197 16 C 5.505585 4.074078 4.245921 12.878063 2.557920 17 C 5.434311 3.597801 4.517262 12.114601 2.540626 18 C 1.375833 6.065488 7.817628 6.845013 4.390074 19 C 6.827082 4.960104 4.705839 14.160841 3.846155 20 C 6.769095 4.564898 4.953107 13.458438 3.829779 21 C 6.084191 2.197318 1.321159 12.486436 3.520830 22 C 2.309396 6.452810 7.903245 7.752072 4.739283 23 C 7.345306 5.140044 5.021094 14.398224 4.310249 24 C 2.448621 6.839890 8.752375 5.378741 5.506460 25 C 6.510248 1.320293 1.352130 12.080377 4.057653 26 C 3.734685 7.966481 9.785580 4.820146 6.773428 27 C 2.820812 6.752774 8.847861 4.820413 5.596294 28 C 4.865490 8.866541 10.774136 3.501954 7.878156 29 C 4.202282 7.789565 9.926910 3.501660 6.887920 30 C 5.056264 8.790803 10.842790 2.586243 7.931868 31 C 6.448706 9.944504 12.022119 1.159586 9.251735 32 H 3.318629 4.916727 5.905592 10.905242 2.132782 33 H 3.019183 2.715387 4.195969 9.467188 2.150701 34 H 3.978900 3.295433 3.911176 11.036070 2.194125 35 H 2.728370 5.317762 7.084801 9.208610 2.809905 36 H 4.013547 5.452103 6.765655 10.960578 2.750907 37 H 3.219031 6.383895 7.831051 10.050949 3.485432 38 H 3.790815 2.022647 4.123565 9.719095 1.926988 39 H 5.191967 3.546485 4.890357 11.396076 2.708411 40 H 7.568955 5.763618 5.188136 15.011841 4.704352 41 H 7.498671 5.171944 5.591873 13.846746 4.699460 42 H 6.387752 3.221642 2.148695 13.043402 3.915946 43 H 3.348770 7.282137 8.627438 7.722167 5.747023 44 H 7.240195 2.096561 2.144317 12.328420 4.891199 45 H 4.095047 8.302565 9.955677 5.620064 7.044233 46 H 2.439311 6.070887 8.223650 5.636787 4.841495 47 H 5.828653 9.780353 11.619030 3.483949 8.844171 48 H 4.828814 7.990539 10.193024 3.483507 7.232100 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890906 3.053865 0.000000 15 C 1.500173 2.876679 3.848340 2.482303 0.000000 16 C 3.166209 3.065172 1.390071 3.838188 4.484123 17 C 3.538682 3.648949 1.392209 3.573295 4.871563 18 C 3.660041 4.401531 5.861305 4.259337 2.213818 19 C 4.436958 4.368954 2.443201 4.849397 5.816467 20 C 4.712738 4.803816 2.431764 4.633093 6.126480 21 C 4.793301 2.523224 3.432254 5.994419 5.377192 22 C 3.901908 4.474040 6.137317 4.769766 2.429245 23 C 5.049990 5.066194 2.783843 5.155510 6.497265 24 C 4.920036 5.545517 6.994404 5.290150 3.574141 25 C 5.581893 3.464105 3.998206 6.491667 6.157275 26 C 6.148231 6.642044 8.275870 6.582627 4.716054 27 C 5.194222 5.858429 7.019232 5.293069 4.109439 28 C 7.334996 7.787888 9.378126 7.641138 5.960172 29 C 6.552637 7.128960 8.285253 6.557581 5.491147 30 C 7.512742 8.005036 9.386617 7.634155 6.288140 31 C 8.884456 9.334673 10.684535 8.932031 7.696550 32 H 1.090399 2.801877 2.632335 2.152491 2.108864 33 H 2.847038 1.088493 3.444001 4.169690 2.625814 34 H 2.715828 1.085470 2.893234 4.193723 3.015677 35 H 2.153326 4.161708 3.516797 1.086999 2.720663 36 H 2.163783 4.222155 2.678455 1.088682 3.432408 37 H 2.157582 4.687469 3.994210 1.088447 2.727141 38 H 3.217930 2.428216 2.676499 3.756505 3.736839 39 H 3.718751 3.897131 2.125242 3.561657 4.885985 40 H 5.153796 5.039874 3.415774 5.639965 6.466157 41 H 5.587940 5.716721 3.414003 5.323913 6.974933 42 H 4.944825 2.859055 3.758612 6.230490 5.517232 43 H 4.933332 5.330099 7.130680 5.814603 3.485154 44 H 6.436050 4.443752 4.779769 7.212174 7.011276 45 H 6.334673 6.772613 8.533169 6.911555 4.843305 46 H 4.540589 5.304160 6.188367 4.506033 3.702658 47 H 8.272260 8.666140 10.353217 8.624351 6.853511 48 H 7.012702 7.594301 8.542623 6.864611 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619217 6.743745 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081504 2.420999 0.000000 21 C 3.411193 4.181963 6.837488 4.138594 4.803802 22 C 6.632003 7.218704 1.368586 7.986006 8.492539 23 C 2.357765 2.379759 8.595508 1.383266 1.382079 24 C 7.888510 7.715631 1.466494 9.231797 9.083905 25 C 4.525963 4.134927 7.348157 5.119651 4.765483 26 C 9.090186 9.062553 2.502833 10.451129 10.430092 27 C 8.093194 7.501556 2.474533 9.380411 8.865646 28 C 10.282685 10.052189 3.768504 11.633542 11.429612 29 C 9.409131 8.664377 3.750664 10.677805 10.015464 30 C 10.430349 9.878546 4.258801 11.741212 11.246267 31 C 11.773300 11.093284 5.685439 13.068112 12.448828 32 H 2.762544 3.831382 4.305309 3.980933 4.797673 33 H 4.117856 4.453413 3.632040 5.440120 5.703948 34 H 2.948167 4.200641 4.652259 4.234416 5.202572 35 H 4.557078 3.782182 4.045581 5.572172 4.940096 36 H 3.380209 2.937133 5.318560 4.155156 3.786874 37 H 4.559448 4.569075 4.300683 5.512995 5.517436 38 H 3.949048 2.841755 4.896189 4.994367 4.150330 39 H 3.343374 1.079620 6.517734 3.859914 2.142392 40 H 2.146495 3.859172 8.638275 1.078888 3.402966 41 H 3.828963 2.159402 8.837536 3.391557 1.079594 42 H 3.353970 4.695486 7.066795 4.018128 5.210591 43 H 7.544367 8.250334 2.210335 8.890063 9.512598 44 H 5.393438 4.647773 8.085991 5.858487 5.159871 45 H 9.205889 9.448159 2.733119 10.573888 10.793899 46 H 7.340254 6.554618 2.660499 8.578755 7.902924 47 H 11.206771 11.074419 4.640828 12.568405 12.452202 48 H 9.752127 8.752610 4.615231 10.962339 10.065377 21 22 23 24 25 21 C 0.000000 22 C 6.794853 0.000000 23 C 4.761396 8.801249 0.000000 24 C 7.897755 2.531738 9.738493 0.000000 25 C 2.087250 7.657514 5.201909 8.123949 0.000000 26 C 8.912021 3.017549 11.033363 1.399133 9.211097 27 C 8.144896 3.765028 9.693233 1.398743 8.035679 28 C 9.995915 4.397302 12.130001 2.417581 10.092658 29 C 9.316071 4.943856 10.919527 2.418359 9.028113 30 C 10.183281 5.202022 12.082848 2.792499 10.012911 31 C 11.438783 6.605202 13.347852 4.219156 11.126562 32 H 4.767295 4.221140 4.829878 5.677536 5.908267 33 H 3.238136 3.781267 6.088228 4.663608 3.880106 34 H 2.642262 4.407046 5.187303 5.938902 4.126775 35 H 6.316351 4.846945 5.700846 4.826869 6.494390 36 H 5.972324 5.788621 4.296140 6.344578 6.424867 37 H 6.863767 4.692657 5.909354 5.329421 7.510092 38 H 3.744354 5.590718 5.039705 5.600784 3.221236 39 H 4.667691 7.183081 3.362910 7.319403 4.212406 40 H 4.590470 8.503286 2.156440 9.960132 5.817967 41 H 5.634730 9.354095 2.137071 9.741055 5.273030 42 H 1.077113 6.822933 4.896177 8.239809 3.143660 43 H 7.510838 1.076284 9.768628 2.937797 8.441410 44 H 3.128142 8.504647 5.726859 8.733905 1.077067 45 H 8.999030 2.718872 11.276368 2.156666 9.516230 46 H 7.570061 4.027605 8.793655 2.139527 7.359091 47 H 10.825979 5.055028 13.115503 3.397024 10.980390 48 H 9.691027 5.882261 11.071109 3.398115 9.191024 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798888 6.118555 8.060099 7.492984 8.367612 33 H 5.703028 5.019625 6.813384 6.250778 7.054025 34 H 6.926564 6.458945 8.164620 7.770951 8.541786 35 H 6.179493 4.575991 7.105045 5.757856 6.928359 36 H 7.654758 6.269163 8.695752 7.498852 8.631319 37 H 6.517854 5.458015 7.591133 6.698805 7.673532 38 H 6.893536 5.307924 7.760125 6.386432 7.542553 39 H 8.694928 6.927791 9.576780 7.998607 9.270934 40 H 11.122731 10.214139 12.353511 11.538822 12.548576 41 H 11.112799 9.389710 12.037530 10.459822 11.744345 42 H 9.189158 8.640778 10.351865 9.866992 10.664765 43 H 2.907816 4.307817 4.240810 5.305471 5.281128 44 H 9.823836 8.506296 10.604107 9.391159 10.408794 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140774 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372401 3.318446 0.000000 34 H 9.911863 2.561014 1.772582 0.000000 35 H 8.163806 3.051389 4.246991 4.686943 0.000000 36 H 9.900554 2.502253 4.720188 4.512599 1.770709 37 H 8.970825 2.478025 4.895068 4.821553 1.768282 38 H 8.715589 4.021781 2.545519 3.482430 3.454949 39 H 10.417552 4.279220 4.488034 4.651782 3.449031 40 H 13.901907 4.516217 6.118421 4.701564 6.455068 41 H 12.882425 5.766751 6.551515 6.203973 5.486523 42 H 11.966206 4.685984 3.630047 2.540457 6.708436 43 H 6.613988 5.154434 4.596485 5.166904 5.905076 44 H 11.435257 6.842523 4.767329 5.174756 7.103103 45 H 4.570223 6.834381 5.857704 6.893419 6.666083 46 H 4.584428 5.546679 4.583461 6.002994 3.685491 47 H 2.667837 8.937481 7.673685 8.976858 8.132736 48 H 2.667356 8.015639 6.771224 8.334109 5.953137 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935824 4.793014 0.000000 39 H 3.063019 4.609919 2.380269 0.000000 40 H 4.976341 6.180870 5.966168 4.938722 0.000000 41 H 4.437157 6.202117 4.704955 2.493162 4.286208 42 H 6.206785 6.988929 4.556948 5.337470 4.234665 43 H 6.830253 5.665621 6.565831 8.234527 9.341557 44 H 7.102226 8.264602 3.738049 4.568015 6.585552 45 H 7.990467 6.771040 7.381285 9.192128 11.158462 46 H 5.410895 4.801455 4.454245 5.926768 9.462303 47 H 9.691134 8.522485 8.767264 10.624999 13.251747 48 H 7.718593 7.074464 6.512910 7.983342 11.879019 41 42 43 44 45 41 H 0.000000 42 H 6.127759 0.000000 43 H 10.392975 7.469427 0.000000 44 H 5.467082 4.156406 9.292235 0.000000 45 H 11.550010 9.156959 2.243605 10.206034 0.000000 46 H 8.379833 8.125015 4.776837 7.802369 4.282164 47 H 13.082067 11.137124 4.688176 11.499393 2.448147 48 H 10.403719 10.326848 6.323738 9.446217 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901105 0.0620181 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3306495217 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2908340492 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1896. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3312 1625. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1896. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 1572 1002. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000535 -0.000003189 -0.000001853 2 9 0.000000439 -0.000003355 -0.000000751 3 9 0.000000107 0.000000048 -0.000000560 4 8 -0.000000273 0.000001516 0.000000566 5 7 -0.000000714 -0.000001901 0.000002860 6 7 0.000000386 0.000000138 -0.000001275 7 7 -0.000000763 0.000000120 0.000003921 8 7 -0.000000817 -0.000002198 0.000005024 9 7 -0.000000410 0.000004712 0.000000386 10 6 0.000000038 -0.000000324 0.000000085 11 6 0.000000452 -0.000000662 -0.000001885 12 6 -0.000000106 -0.000001985 0.000001307 13 6 0.000000203 -0.000000140 -0.000000038 14 6 0.000000585 0.000001059 -0.000003034 15 6 0.000000667 -0.000001036 -0.000001832 16 6 0.000000197 -0.000001659 -0.000000511 17 6 -0.000000216 0.000001428 -0.000000007 18 6 0.000000289 -0.000000570 -0.000001531 19 6 0.000000032 -0.000001679 -0.000000907 20 6 -0.000000167 0.000001502 0.000000056 21 6 -0.000000581 -0.000002738 0.000003836 22 6 0.000000513 -0.000002595 -0.000001739 23 6 0.000000265 -0.000000031 -0.000000235 24 6 0.000000064 0.000000464 -0.000001064 25 6 -0.000001107 -0.000000640 0.000005044 26 6 0.000000135 -0.000000227 -0.000001105 27 6 -0.000000030 0.000002295 -0.000000385 28 6 0.000000098 0.000000878 -0.000000806 29 6 -0.000000121 0.000003429 -0.000000145 30 6 -0.000000142 0.000002656 -0.000000257 31 6 -0.000000275 0.000003962 0.000000080 32 1 0.000000582 -0.000001840 -0.000002314 33 1 -0.000000213 -0.000001621 0.000001615 34 1 0.000000018 -0.000003184 0.000000843 35 1 0.000000396 0.000002206 -0.000002576 36 1 0.000000554 0.000001326 -0.000003205 37 1 0.000000900 0.000000717 -0.000004423 38 1 -0.000000485 0.000001429 0.000001910 39 1 -0.000000236 0.000002619 0.000000445 40 1 0.000000472 -0.000002874 -0.000001012 41 1 -0.000000222 0.000002784 0.000000268 42 1 -0.000000405 -0.000004204 0.000003067 43 1 0.000000591 -0.000003435 -0.000001650 44 1 -0.000001366 0.000000434 0.000006237 45 1 0.000000394 -0.000001664 -0.000001288 46 1 -0.000000074 0.000002868 -0.000000547 47 1 0.000000144 0.000000306 -0.000000707 48 1 -0.000000335 0.000004853 0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006237 RMS 0.000001819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000053 Search for a local minimum. Step number 152 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= 2.41D-11 DEPred=-8.99D-12 R=-2.68D+00 Trust test=-2.68D+00 RLast= 9.50D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-3.59934771D-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= 1.41320465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003743 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 -0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 -0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 -0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 -0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 -0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 -0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 -0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 -0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 -0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 -0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 0.00000 0.00000 0.00000 0.00000 1.86440 A3 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A4 1.91285 -0.00000 0.00000 0.00000 0.00000 1.91285 A5 2.26836 0.00000 0.00000 0.00000 0.00000 2.26836 A6 1.95327 -0.00000 0.00000 -0.00000 -0.00000 1.95327 A7 1.79047 0.00000 0.00000 0.00000 0.00000 1.79047 A8 1.79172 0.00000 0.00000 0.00000 0.00000 1.79172 A9 1.87203 0.00000 0.00000 0.00000 0.00000 1.87204 A10 1.89699 -0.00000 0.00000 -0.00000 -0.00000 1.89699 A11 1.92939 0.00000 0.00000 -0.00000 -0.00000 1.92939 A12 1.92145 0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91219 -0.00000 0.00000 0.00000 0.00000 1.91219 A14 1.93088 -0.00000 0.00000 -0.00000 -0.00000 1.93088 A15 1.93906 -0.00000 0.00000 0.00000 0.00000 1.93906 A16 1.94826 0.00000 0.00000 -0.00000 -0.00000 1.94826 A17 1.85396 0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92373 0.00000 0.00000 0.00000 0.00000 1.92373 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.88394 -0.00000 0.00000 -0.00000 -0.00000 1.88394 A21 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A22 1.90162 0.00000 0.00000 -0.00000 -0.00000 1.90162 A23 1.88101 0.00000 0.00000 0.00000 0.00000 1.88101 A24 1.89126 0.00000 0.00000 -0.00000 -0.00000 1.89125 A25 1.95427 0.00000 0.00000 0.00000 0.00000 1.95427 A26 1.90673 -0.00000 0.00000 0.00000 0.00000 1.90673 A27 2.13819 -0.00000 0.00000 -0.00000 -0.00000 2.13819 A28 2.11118 0.00000 0.00000 0.00000 0.00000 2.11118 A29 2.03382 -0.00000 0.00000 0.00000 0.00000 2.03382 A30 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A31 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 A32 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A33 1.90154 0.00000 0.00000 -0.00000 -0.00000 1.90154 A34 1.89801 0.00000 0.00000 -0.00000 -0.00000 1.89801 A35 1.89487 -0.00000 0.00000 -0.00000 -0.00000 1.89487 A36 1.98688 0.00000 0.00000 0.00000 0.00000 1.98688 A37 2.11701 -0.00000 0.00000 -0.00000 -0.00000 2.11701 A38 2.17928 0.00000 0.00000 -0.00000 -0.00000 2.17928 A39 2.07532 -0.00000 0.00000 -0.00000 -0.00000 2.07532 A40 2.04815 0.00000 0.00000 -0.00000 -0.00000 2.04815 A41 2.15969 -0.00000 0.00000 0.00000 0.00000 2.15969 A42 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A43 2.06007 0.00000 0.00000 -0.00000 -0.00000 2.06007 A44 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A45 2.00006 0.00000 0.00000 0.00000 0.00000 2.00006 A46 2.07577 -0.00000 0.00000 -0.00000 -0.00000 2.07577 A47 2.20735 -0.00000 0.00000 0.00000 0.00000 2.20735 A48 2.04396 -0.00000 0.00000 -0.00000 -0.00000 2.04396 A49 2.11342 -0.00000 0.00000 -0.00000 -0.00000 2.11342 A50 2.12580 0.00000 0.00000 0.00000 0.00000 2.12580 A51 2.06677 0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12228 -0.00000 0.00000 0.00000 0.00000 2.12228 A53 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A54 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A55 2.14138 0.00000 0.00000 0.00000 0.00000 2.14138 A56 2.21589 0.00000 0.00000 -0.00000 -0.00000 2.21589 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10740 -0.00000 0.00000 0.00000 0.00000 2.10740 A59 2.25156 -0.00000 0.00000 -0.00000 -0.00000 2.25156 A60 2.06724 -0.00000 0.00000 0.00000 0.00000 2.06724 A61 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A62 2.13285 0.00000 0.00000 0.00000 0.00000 2.13285 A63 2.12396 0.00000 0.00000 0.00000 0.00000 2.12396 A64 2.08457 0.00000 0.00000 -0.00000 -0.00000 2.08457 A65 2.07466 -0.00000 0.00000 0.00000 0.00000 2.07466 A66 2.00363 -0.00000 0.00000 -0.00000 -0.00000 2.00363 A67 2.12317 0.00000 0.00000 0.00000 0.00000 2.12317 A68 2.15637 -0.00000 0.00000 -0.00000 -0.00000 2.15637 A69 2.10857 0.00000 0.00000 -0.00000 -0.00000 2.10857 A70 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A71 2.07486 -0.00000 0.00000 0.00000 0.00000 2.07486 A72 2.10908 0.00000 0.00000 -0.00000 -0.00000 2.10908 A73 2.07370 -0.00000 0.00000 -0.00000 -0.00000 2.07370 A74 2.10040 -0.00000 0.00000 0.00000 0.00000 2.10040 A75 2.09040 0.00000 0.00000 -0.00000 -0.00000 2.09040 A76 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A77 2.09308 -0.00000 0.00000 -0.00000 -0.00000 2.09308 A78 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A79 2.10072 -0.00000 0.00000 -0.00000 -0.00000 2.10072 A80 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A81 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A82 2.09419 0.00000 0.00000 0.00000 0.00000 2.09419 A83 2.09518 0.00000 0.00000 0.00000 0.00000 2.09518 A84 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 A85 3.14202 0.00000 0.00000 0.00000 0.00000 3.14203 D1 0.00568 -0.00000 0.00000 -0.00000 -0.00000 0.00568 D2 -3.13061 -0.00000 0.00000 -0.00000 -0.00000 -3.13061 D3 -0.00497 0.00000 0.00000 0.00000 0.00000 -0.00497 D4 3.13809 0.00000 0.00000 -0.00001 -0.00001 3.13808 D5 -2.89022 -0.00000 0.00000 0.00000 0.00000 -2.89022 D6 -0.81325 0.00000 0.00000 0.00000 0.00000 -0.81325 D7 1.30911 -0.00000 0.00000 0.00000 0.00000 1.30911 D8 3.02681 -0.00000 0.00000 0.00000 0.00000 3.02682 D9 0.01442 -0.00000 0.00000 -0.00000 -0.00000 0.01442 D10 -1.01124 0.00000 0.00000 -0.00000 -0.00000 -1.01124 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0.00001 0.00001 0.00713 D103 0.00222 -0.00000 0.00000 0.00000 0.00000 0.00222 D104 -3.13416 0.00000 0.00000 0.00001 0.00001 -3.13415 D105 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D106 0.00051 0.00000 0.00000 -0.00000 -0.00000 0.00050 D107 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D108 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D109 -0.00166 0.00000 0.00000 -0.00000 -0.00000 -0.00167 D110 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D111 3.13478 0.00000 0.00000 -0.00001 -0.00001 3.13478 D112 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D113 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D114 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D115 3.13999 -0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D120 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.472531D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563770 2.599351 2 9 0 -3.557639 -0.956619 1.729432 3 9 0 -6.923131 -0.957278 -1.513398 4 8 0 -0.782904 0.324088 -1.209764 5 7 0 -2.191445 1.985874 0.816340 6 7 0 1.565467 -1.040961 0.233169 7 7 0 -1.983727 2.729471 -0.291365 8 7 0 -3.807501 3.454273 0.812059 9 7 0 8.668233 0.759159 -1.745505 10 6 0 -1.504158 -0.181154 -0.113051 11 6 0 -0.862871 -1.542496 0.272657 12 6 0 -1.381599 0.814055 1.060321 13 6 0 -2.968662 -0.393864 -0.487143 14 6 0 -0.774670 -2.470213 -0.935765 15 6 0 0.493708 -1.360424 0.886710 16 6 0 -3.929639 -0.773781 0.442632 17 6 0 -3.407236 -0.212310 -1.795936 18 6 0 2.658687 -0.932242 1.061398 19 6 0 -5.260512 -0.969854 0.133253 20 6 0 -4.733913 -0.398504 -2.159669 21 6 0 -3.287263 2.421193 1.450463 22 6 0 2.399402 -1.179312 2.382290 23 6 0 -5.637026 -0.774497 -1.183370 24 6 0 3.956221 -0.572928 0.480104 25 6 0 -2.977919 3.597057 -0.246082 26 6 0 5.120891 -0.526516 1.254030 27 6 0 4.038275 -0.268050 -0.882540 28 6 0 6.333163 -0.183587 0.688084 29 6 0 5.245830 0.075492 -1.460236 30 6 0 6.401976 0.119881 -0.675900 31 6 0 7.652163 0.472723 -1.265721 32 1 0 -1.515927 -1.984387 1.025798 33 1 0 -0.339406 1.116157 1.146254 34 1 0 -1.705983 0.376730 1.999346 35 1 0 -0.102080 -2.047188 -1.677546 36 1 0 -1.756507 -2.606818 -1.385834 37 1 0 -0.393716 -3.443804 -0.632925 38 1 0 -1.027710 1.260000 -1.300214 39 1 0 -2.679610 0.076294 -2.539472 40 1 0 -5.971671 -1.260268 0.890822 41 1 0 -5.066801 -0.256790 -3.176834 42 1 0 -3.654540 1.967365 2.355625 43 1 0 3.074139 -1.158213 3.220546 44 1 0 -3.100053 4.356493 -1.000015 45 1 0 5.085388 -0.764370 2.307544 46 1 0 3.139033 -0.303950 -1.478831 47 1 0 7.227479 -0.151384 1.293086 48 1 0 5.300232 0.310046 -2.513418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433556 0.000000 3 F 8.724415 4.673594 0.000000 4 O 4.518226 4.240075 6.279847 0.000000 5 N 4.941085 3.370236 6.039758 2.974999 0.000000 6 N 2.557699 5.337802 8.666821 3.075754 4.859651 7 N 5.851985 4.488661 6.283565 2.841003 1.350219 8 N 7.008553 4.512203 5.880194 4.799376 2.183541 9 N 9.328327 12.825406 15.687278 9.476302 11.224994 10 C 3.786428 2.865811 5.650541 1.406505 2.456042 11 C 2.829497 3.118850 6.345016 2.384974 3.809212 12 C 3.543183 2.884120 6.361622 2.398289 1.445178 13 C 4.970133 2.361524 4.124132 2.411467 2.822462 14 C 3.954055 4.139947 6.358161 2.807715 4.993380 15 C 1.743190 4.157723 7.805931 2.976999 4.291004 16 C 5.210343 1.351913 3.580603 3.719902 3.282785 17 C 6.197074 3.606222 3.605042 2.741977 3.624106 18 C 2.533414 6.252166 9.921766 4.310579 5.665619 19 C 6.521205 2.334039 2.340068 4.850459 4.315335 20 C 7.351730 4.101246 2.350015 4.127339 4.583234 21 C 5.785862 3.400080 5.780837 4.212656 1.338818 22 C 1.710243 5.996846 10.106202 5.028930 5.791933 23 C 7.462530 3.583495 1.340296 4.976955 4.846702 24 C 3.971303 7.626672 11.067162 5.110733 6.667407 25 C 6.971844 4.997470 6.157334 4.056982 2.084033 26 C 4.692077 8.702177 12.365383 6.453573 7.744284 27 C 4.963275 8.061913 11.001156 4.868416 6.839282 28 C 6.063137 9.975468 13.460106 7.382274 8.797270 29 C 6.277399 9.420207 12.212823 6.039054 8.009083 30 C 6.748278 10.302350 13.394781 7.207581 8.919395 31 C 8.171021 11.690749 14.647370 8.436562 10.174538 32 H 2.788263 2.391652 6.061380 3.296075 4.032762 33 H 3.236365 3.872147 7.397183 2.524853 2.072510 34 H 3.184855 2.297674 6.429431 3.339645 2.055364 35 H 4.387106 4.973704 6.909529 2.511034 5.181748 36 H 4.820564 3.958802 5.425059 3.093398 5.111904 37 H 3.909433 4.666608 7.042109 3.831608 5.900306 38 H 5.131309 4.526886 6.302203 0.971618 2.522097 39 H 6.390607 4.478995 4.486488 2.329597 3.891822 40 H 6.939268 2.573522 2.603335 5.817727 4.983282 41 H 8.299053 5.180616 2.589143 4.749585 5.407648 42 H 5.648274 2.991854 5.848638 4.864016 2.123768 43 H 2.442404 6.800334 11.063273 6.058188 6.587250 44 H 7.925008 5.990695 6.566251 4.655477 3.121626 45 H 4.420937 8.664473 12.603227 6.927701 7.920848 46 H 4.892844 7.454150 10.083411 3.981007 6.238998 47 H 6.759890 10.823936 14.448723 8.405746 9.670124 48 H 7.098053 9.902934 12.329508 6.221275 8.367850 6 7 8 9 10 6 N 0.000000 7 N 5.204620 0.000000 8 N 7.029298 2.251451 0.000000 9 N 7.589788 10.929818 13.017247 0.000000 10 C 3.206514 2.955253 4.401994 10.345368 0.000000 11 C 2.479903 4.452431 5.824903 10.010621 1.553470 12 C 3.579171 2.420420 3.594077 10.434309 1.543458 13 C 4.636368 3.280800 4.147257 11.761389 1.526421 14 C 2.980840 5.377154 6.881315 10.012639 2.539449 15 C 1.295314 4.924712 6.456569 8.845567 2.526196 16 C 5.505583 4.074076 4.245920 12.878053 2.557919 17 C 5.434308 3.597803 4.517265 12.114588 2.540626 18 C 1.375832 6.065486 7.817626 6.845012 4.390073 19 C 6.827080 4.960103 4.705839 14.160832 3.846155 20 C 6.769092 4.564900 4.953110 13.458426 3.829779 21 C 6.084185 2.197318 1.321159 12.486412 3.520831 22 C 2.309396 6.452817 7.903252 7.752072 4.739285 23 C 7.345304 5.140044 5.021095 14.398213 4.310248 24 C 2.448619 6.839882 8.752366 5.378741 5.506455 25 C 6.510242 1.320293 1.352130 12.080348 4.057653 26 C 3.734683 7.966511 9.785612 4.820146 6.773437 27 C 2.820812 6.752713 8.847800 4.820413 5.596269 28 C 4.865487 8.866561 10.774157 3.501954 7.878161 29 C 4.202281 7.789503 9.926847 3.501660 6.887896 30 C 5.056262 8.790782 10.842768 2.586243 7.931858 31 C 6.448703 9.944479 12.022092 1.159586 9.251724 32 H 3.318629 4.916727 5.905592 10.905241 2.132782 33 H 3.019176 2.715386 4.195969 9.467169 2.150700 34 H 3.978896 3.295434 3.911176 11.036055 2.194125 35 H 2.728376 5.317760 7.084798 9.208615 2.809903 36 H 4.013550 5.452107 6.765658 10.960583 2.750909 37 H 3.219033 6.383895 7.831052 10.050953 3.485432 38 H 3.790811 2.022644 4.123563 9.719076 1.926988 39 H 5.191963 3.546489 4.890362 11.396063 2.708411 40 H 7.568953 5.763617 5.188134 15.011832 4.704351 41 H 7.498668 5.171947 5.591878 13.846734 4.699460 42 H 6.387748 3.221642 2.148695 13.043381 3.915947 43 H 3.348770 7.282144 8.627445 7.722168 5.747026 44 H 7.240189 2.096561 2.144317 12.328387 4.891199 45 H 4.095043 8.302629 9.955747 5.620065 7.044255 46 H 2.439311 6.070781 8.223548 5.636788 4.841451 47 H 5.828650 9.780395 11.619076 3.483948 8.844184 48 H 4.828813 7.990445 10.192927 3.483507 7.232065 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524377 0.000000 14 C 1.526015 3.890905 3.053864 0.000000 15 C 1.500173 2.876678 3.848339 2.482304 0.000000 16 C 3.166209 3.065171 1.390071 3.838189 4.484123 17 C 3.538681 3.648949 1.392209 3.573293 4.871562 18 C 3.660040 4.401530 5.861304 4.259337 2.213818 19 C 4.436958 4.368953 2.443202 4.849398 5.816468 20 C 4.712737 4.803816 2.431764 4.633090 6.126479 21 C 4.793301 2.523224 3.432255 5.994420 5.377192 22 C 3.901907 4.474046 6.137319 4.769764 2.429244 23 C 5.049989 5.066193 2.783843 5.155509 6.497265 24 C 4.920035 5.545511 6.994400 5.290151 3.574139 25 C 5.581893 3.464106 3.998206 6.491667 6.157275 26 C 6.148229 6.642065 8.275877 6.582613 4.716052 27 C 5.194220 5.858387 7.019211 5.293089 4.109438 28 C 7.334993 7.787901 9.378130 7.641127 5.960170 29 C 6.552635 7.128920 8.285232 6.557599 5.491145 30 C 7.512740 8.005022 9.386608 7.634158 6.288138 31 C 8.884453 9.334657 10.684524 8.932035 7.696548 32 H 1.090399 2.801876 2.632335 2.152491 2.108864 33 H 2.847038 1.088493 3.444000 4.169689 2.625814 34 H 2.715828 1.085470 2.893234 4.193722 3.015676 35 H 2.153325 4.161706 3.516793 1.086999 2.720665 36 H 2.163783 4.222156 2.678456 1.088682 3.432408 37 H 2.157582 4.687468 3.994212 1.088447 2.727139 38 H 3.217930 2.428215 2.676499 3.756507 3.736840 39 H 3.718749 3.897132 2.125243 3.561654 4.885984 40 H 5.153796 5.039872 3.415774 5.639965 6.466156 41 H 5.587939 5.716722 3.414003 5.323911 6.974931 42 H 4.944825 2.859055 3.758612 6.230490 5.517232 43 H 4.933332 5.330104 7.130682 5.814601 3.485154 44 H 6.436051 4.443753 4.779770 7.212174 7.011276 45 H 6.334669 6.772659 8.533186 6.911528 4.843301 46 H 4.540588 5.304087 6.188332 4.506072 3.702656 47 H 8.272257 8.666169 10.353226 8.624333 6.853509 48 H 7.012701 7.594242 8.542593 6.864639 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619216 6.743744 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081503 2.420999 0.000000 21 C 3.411192 4.181966 6.837487 4.138593 4.803805 22 C 6.632005 7.218705 1.368586 7.986008 8.492540 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888506 7.715627 1.466493 9.231794 9.083901 25 C 4.525962 4.134929 7.348155 5.119649 4.765485 26 C 9.090193 9.062558 2.502832 10.451135 10.430095 27 C 8.093176 7.501535 2.474532 9.380395 8.865628 28 C 10.282689 10.052191 3.768504 11.633544 11.429613 29 C 9.409113 8.664356 3.750663 10.677789 10.015445 30 C 10.430341 9.878536 4.258800 11.741204 11.246258 31 C 11.773291 11.093272 5.685438 13.068103 12.448817 32 H 2.762545 3.831381 4.305308 3.980933 4.797672 33 H 4.117854 4.453413 3.632038 5.440119 5.703947 34 H 2.948166 4.200642 4.652257 4.234415 5.202572 35 H 4.557075 3.782175 4.045585 5.572169 4.940089 36 H 3.380209 2.937134 5.318561 4.155156 3.786874 37 H 4.559452 4.569075 4.300680 5.512999 5.517436 38 H 3.949047 2.841757 4.896188 4.994366 4.150330 39 H 3.343374 1.079620 6.517732 3.859915 2.142392 40 H 2.146494 3.859172 8.638274 1.078888 3.402966 41 H 3.828962 2.159402 8.837535 3.391557 1.079593 42 H 3.353968 4.695487 7.066794 4.018127 5.210592 43 H 7.544369 8.250335 2.210335 8.890065 9.512599 44 H 5.393437 4.647776 8.085990 5.858486 5.159874 45 H 9.205906 9.448173 2.733118 10.573902 10.793911 46 H 7.340224 6.554585 2.660498 8.578729 7.902895 47 H 11.206781 11.074427 4.640827 12.568414 12.452208 48 H 9.752099 8.752579 4.615230 10.962314 10.065349 21 22 23 24 25 21 C 0.000000 22 C 6.794859 0.000000 23 C 4.761397 8.801249 0.000000 24 C 7.897748 2.531738 9.738489 0.000000 25 C 2.087251 7.657521 5.201909 8.123941 0.000000 26 C 8.912050 3.017552 11.033367 1.399133 9.211130 27 C 8.144842 3.765026 9.693216 1.398743 8.035615 28 C 9.995935 4.397304 12.130002 2.417581 10.092680 29 C 9.316017 4.943854 10.919510 2.418359 9.028047 30 C 10.183262 5.202022 12.082840 2.792499 10.012888 31 C 11.438760 6.605202 13.347842 4.219156 11.126534 32 H 4.767296 4.221139 4.829877 5.677534 5.908267 33 H 3.238136 3.781275 6.088226 4.663601 3.880105 34 H 2.642262 4.407051 5.187303 5.938897 4.126776 35 H 6.316349 4.846946 5.700840 4.826873 6.494386 36 H 5.972327 5.788619 4.296140 6.344580 6.424870 37 H 6.863768 4.692649 5.909356 5.329420 7.510092 38 H 3.744352 5.590722 5.039705 5.600778 3.221234 39 H 4.667695 7.183082 3.362910 7.319398 4.212410 40 H 4.590468 8.503287 2.156441 9.960128 5.817965 41 H 5.634734 9.354095 2.137071 9.741051 5.273033 42 H 1.077113 6.822940 4.896177 8.239803 3.143660 43 H 7.510844 1.076284 9.768629 2.937797 8.441416 44 H 3.128142 8.504654 5.726859 8.733896 1.077067 45 H 8.999094 2.718876 11.276380 2.156665 9.516300 46 H 7.569970 4.027601 8.793629 2.139527 7.358983 47 H 10.826021 5.055030 13.115510 3.397024 10.980437 48 H 9.690943 5.882259 11.071083 3.398115 9.190922 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798884 6.118555 8.060096 7.492985 8.367611 33 H 5.703055 5.019574 6.813401 6.250731 7.054009 34 H 6.926583 6.458909 8.164633 7.770917 8.541774 35 H 6.179483 4.576014 7.105038 5.757876 6.928364 36 H 7.654746 6.269182 8.695743 7.498870 8.631323 37 H 6.517827 5.458046 7.591112 6.698833 7.673535 38 H 6.893554 5.307880 7.760137 6.386389 7.542537 39 H 8.694933 6.927769 9.576782 7.998585 9.270923 40 H 11.122735 10.214124 12.353513 11.538806 12.548568 41 H 11.112803 9.389693 12.037531 10.459803 11.744335 42 H 9.189186 8.640729 10.351884 9.866943 10.664749 43 H 2.907821 4.307814 4.240814 5.305468 5.281129 44 H 9.823870 8.506229 10.604130 9.391088 10.408770 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372383 3.318446 0.000000 34 H 9.911849 2.561013 1.772583 0.000000 35 H 8.163812 3.051389 4.246990 4.686941 0.000000 36 H 9.900559 2.502252 4.720189 4.512599 1.770709 37 H 8.970829 2.478027 4.895067 4.821553 1.768282 38 H 8.715571 4.021782 2.545517 3.482429 3.454948 39 H 10.417540 4.279219 4.488034 4.651783 3.449023 40 H 13.901898 4.516217 6.118419 4.701562 6.455064 41 H 12.882414 5.766750 6.551514 6.203973 5.486515 42 H 11.966187 4.685984 3.630048 2.540459 6.708434 43 H 6.613988 5.154433 4.596492 5.166908 5.905078 44 H 11.435227 6.842524 4.767328 5.174757 7.103100 45 H 4.570224 6.834374 5.857761 6.893461 6.666062 46 H 4.584428 5.546682 4.583374 6.002934 3.685536 47 H 2.667837 8.937477 7.673720 8.976884 8.132722 48 H 2.667356 8.015641 6.771155 8.334059 5.953168 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935830 4.793015 0.000000 39 H 3.063020 4.609916 2.380272 0.000000 40 H 4.976340 6.180875 5.966166 4.938723 0.000000 41 H 4.437157 6.202117 4.704957 2.493162 4.286208 42 H 6.206786 6.988931 4.556947 5.337473 4.234662 43 H 6.830251 5.665614 6.565835 8.234528 9.341558 44 H 7.102230 8.264602 3.738047 4.568020 6.585550 45 H 7.990443 6.770990 7.381324 9.192142 11.158475 46 H 5.410929 4.801516 4.454165 5.926732 9.462279 47 H 9.691118 8.522451 8.767289 10.625006 13.251755 48 H 7.718621 7.074510 6.512843 7.983308 11.878996 41 42 43 44 45 41 H 0.000000 42 H 6.127761 0.000000 43 H 10.392975 7.469434 0.000000 44 H 5.467086 4.156406 9.292242 0.000000 45 H 11.550021 9.157021 2.243615 10.206107 0.000000 46 H 8.379806 8.124934 4.776832 7.802255 4.282163 47 H 13.082073 11.137164 4.688181 11.499443 2.448149 48 H 10.403692 10.326773 6.323735 9.446106 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901100 0.0620182 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3312073091 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2913918305 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1447. Iteration 1 A*A^-1 deviation from orthogonality is 3.88D-15 for 1329 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1447. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2309 1771. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000740 -0.000003365 -0.000002121 2 9 0.000000356 -0.000003276 -0.000000898 3 9 0.000000156 0.000000048 -0.000000483 4 8 -0.000000145 0.000001192 0.000000708 5 7 -0.000000273 -0.000001513 0.000003162 6 7 0.000000228 0.000000107 -0.000001449 7 7 -0.000000880 -0.000000453 0.000003813 8 7 -0.000000994 -0.000002220 0.000005151 9 7 -0.000000363 0.000004859 0.000000355 10 6 0.000000029 -0.000000207 -0.000000089 11 6 0.000000400 -0.000000595 -0.000001813 12 6 -0.000000206 -0.000001666 0.000001364 13 6 -0.000000101 -0.000000253 -0.000000216 14 6 0.000000599 0.000000979 -0.000003170 15 6 0.000000256 -0.000001006 -0.000001673 16 6 0.000000188 -0.000001799 -0.000000533 17 6 -0.000000083 0.000001412 0.000000231 18 6 0.000000280 -0.000000791 -0.000001248 19 6 0.000000512 -0.000001662 -0.000000487 20 6 -0.000000056 0.000001543 0.000000011 21 6 -0.000000766 -0.000002911 0.000003440 22 6 0.000000567 -0.000002353 -0.000001565 23 6 -0.000000119 -0.000000022 -0.000000613 24 6 0.000000327 0.000000488 -0.000000864 25 6 -0.000001041 -0.000000401 0.000005394 26 6 0.000000297 -0.000000235 -0.000000940 27 6 -0.000000019 0.000002336 -0.000000790 28 6 0.000000079 0.000000860 -0.000000510 29 6 -0.000000253 0.000003425 -0.000000323 30 6 -0.000000092 0.000002784 -0.000000335 31 6 -0.000000325 0.000003690 0.000000118 32 1 0.000000654 -0.000001767 -0.000002435 33 1 -0.000000252 -0.000001630 0.000001688 34 1 0.000000058 -0.000003125 0.000000737 35 1 0.000000415 0.000002191 -0.000002589 36 1 0.000000622 0.000001361 -0.000003157 37 1 0.000000880 0.000000739 -0.000004409 38 1 -0.000000535 0.000001451 0.000001906 39 1 -0.000000304 0.000002610 0.000000505 40 1 0.000000341 -0.000002896 -0.000001025 41 1 -0.000000241 0.000002788 0.000000211 42 1 -0.000000319 -0.000004148 0.000003062 43 1 0.000000578 -0.000003416 -0.000001709 44 1 -0.000001326 0.000000445 0.000006176 45 1 0.000000402 -0.000001612 -0.000001398 46 1 -0.000000055 0.000002843 -0.000000545 47 1 0.000000125 0.000000330 -0.000000707 48 1 -0.000000338 0.000004840 0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006176 RMS 0.000001819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000052 Search for a local minimum. Step number 153 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 DE= 5.00D-12 DEPred=-1.47D-11 R=-3.40D-01 Trust test=-3.40D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-3.35836904D-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= 1.41320465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002709 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 -0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 -0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 -0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 -0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 0.00000 0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 -0.00000 0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 0.00000 0.00000 0.00000 0.00000 2.64378 R48 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69599 -0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 0.00000 0.00000 0.00000 0.00000 1.56033 A2 1.86440 -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 0.000181 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-9.103838D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563774 2.599344 2 9 0 -3.557639 -0.956628 1.729429 3 9 0 -6.923133 -0.957273 -1.513399 4 8 0 -0.782906 0.324095 -1.209762 5 7 0 -2.191446 1.985873 0.816351 6 7 0 1.565467 -1.040962 0.233163 7 7 0 -1.983733 2.729473 -0.291351 8 7 0 -3.807505 3.454268 0.812079 9 7 0 8.668241 0.759147 -1.745502 10 6 0 -1.504159 -0.181152 -0.113052 11 6 0 -0.862871 -1.542495 0.272649 12 6 0 -1.381600 0.814052 1.060325 13 6 0 -2.968663 -0.393861 -0.487144 14 6 0 -0.774668 -2.470206 -0.935778 15 6 0 0.493708 -1.360425 0.886703 16 6 0 -3.929640 -0.773784 0.442630 17 6 0 -3.407239 -0.212300 -1.795935 18 6 0 2.658687 -0.932241 1.061393 19 6 0 -5.260512 -0.969857 0.133250 20 6 0 -4.733916 -0.398493 -2.159669 21 6 0 -3.287266 2.421186 1.450477 22 6 0 2.399401 -1.179312 2.382285 23 6 0 -5.637028 -0.774493 -1.183372 24 6 0 3.956222 -0.572928 0.480101 25 6 0 -2.977924 3.597059 -0.246062 26 6 0 5.120882 -0.526467 1.254040 27 6 0 4.038289 -0.268102 -0.882554 28 6 0 6.333156 -0.183543 0.688095 29 6 0 5.245845 0.075436 -1.460249 30 6 0 6.401981 0.119873 -0.675900 31 6 0 7.652170 0.472711 -1.265719 32 1 0 -1.515927 -1.984390 1.025787 33 1 0 -0.339407 1.116154 1.146259 34 1 0 -1.705982 0.376722 1.999348 35 1 0 -0.102074 -2.047178 -1.677555 36 1 0 -1.756504 -2.606805 -1.385851 37 1 0 -0.393719 -3.443799 -0.632943 38 1 0 -1.027713 1.260007 -1.300210 39 1 0 -2.679614 0.076310 -2.539471 40 1 0 -5.971671 -1.260276 0.890818 41 1 0 -5.066805 -0.256774 -3.176833 42 1 0 -3.654539 1.967353 2.355639 43 1 0 3.074137 -1.158216 3.220541 44 1 0 -3.100061 4.356498 -0.999991 45 1 0 5.085370 -0.764277 2.307563 46 1 0 3.139054 -0.304038 -1.478855 47 1 0 7.227464 -0.151301 1.293107 48 1 0 5.300257 0.309950 -2.513439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433554 0.000000 3 F 8.724414 4.673594 0.000000 4 O 4.518223 4.240076 6.279848 0.000000 5 N 4.941080 3.370238 6.039760 2.975001 0.000000 6 N 2.557699 5.337803 8.666823 3.075755 4.859654 7 N 5.851981 4.488661 6.283564 2.841005 1.350219 8 N 7.008548 4.512202 5.880194 4.799379 2.183541 9 N 9.328327 12.825412 15.687286 9.476311 11.225006 10 C 3.786426 2.865812 5.650542 1.406505 2.456043 11 C 2.829498 3.118850 6.345016 2.384973 3.809213 12 C 3.543179 2.884121 6.361622 2.398289 1.445177 13 C 4.970131 2.361524 4.124132 2.411467 2.822464 14 C 3.954057 4.139949 6.358163 2.807712 4.993381 15 C 1.743189 4.157722 7.805931 2.976998 4.291004 16 C 5.210341 1.351913 3.580603 3.719903 3.282787 17 C 6.197073 3.606222 3.605042 2.741978 3.624108 18 C 2.533413 6.252166 9.921767 4.310579 5.665618 19 C 6.521204 2.334039 2.340068 4.850459 4.315337 20 C 7.351729 4.101246 2.350015 4.127340 4.583236 21 C 5.785856 3.400080 5.780837 4.212658 1.338818 22 C 1.710243 5.996844 10.106201 5.028927 5.791927 23 C 7.462530 3.583495 1.340296 4.976956 4.846705 24 C 3.971303 7.626674 11.067165 5.110736 6.667410 25 C 6.971839 4.997469 6.157333 4.056984 2.084032 26 C 4.692076 8.702170 12.365380 6.453564 7.744261 27 C 4.963277 8.061926 11.001168 4.868437 6.839319 28 C 6.063136 9.975463 13.460106 7.382269 8.797253 29 C 6.277401 9.420220 12.212836 6.039074 8.009119 30 C 6.748278 10.302354 13.394787 7.207588 8.919404 31 C 8.171021 11.690754 14.647377 8.436570 10.174549 32 H 2.788264 2.391652 6.061379 3.296074 4.032763 33 H 3.236360 3.872148 7.397184 2.524854 2.072510 34 H 3.184850 2.297675 6.429432 3.339645 2.055364 35 H 4.387104 4.973707 6.909536 2.511035 5.181751 36 H 4.820567 3.958805 5.425060 3.093392 5.111903 37 H 3.909437 4.666606 7.042107 3.831607 5.900306 38 H 5.131307 4.526887 6.302203 0.971618 2.522100 39 H 6.390606 4.478994 4.486488 2.329598 3.891822 40 H 6.939268 2.573523 2.603334 5.817728 4.983285 41 H 8.299053 5.180616 2.589144 4.749586 5.407649 42 H 5.648267 2.991855 5.848640 4.864017 2.123768 43 H 2.442403 6.800332 11.063272 6.058186 6.587244 44 H 7.925004 5.990694 6.566249 4.655479 3.121625 45 H 4.420936 8.664459 12.603220 6.927683 7.920801 46 H 4.892847 7.454171 10.083429 3.981047 6.239063 47 H 6.759888 10.823926 14.448719 8.405735 9.670092 48 H 7.098055 9.902953 12.329526 6.221306 8.367906 6 7 8 9 10 6 N 0.000000 7 N 5.204624 0.000000 8 N 7.029301 2.251452 0.000000 9 N 7.589789 10.929835 13.017264 0.000000 10 C 3.206516 2.955253 4.401994 10.345375 0.000000 11 C 2.479903 4.452430 5.824903 10.010624 1.553470 12 C 3.579173 2.420419 3.594076 10.434318 1.543458 13 C 4.636369 3.280799 4.147257 11.761396 1.526422 14 C 2.980838 5.377154 6.881315 10.012637 2.539450 15 C 1.295314 4.924712 6.456569 8.845568 2.526196 16 C 5.505585 4.074076 4.245920 12.878059 2.557920 17 C 5.434310 3.597801 4.517264 12.114597 2.540626 18 C 1.375833 6.065487 7.817626 6.845012 4.390073 19 C 6.827081 4.960102 4.705839 14.160838 3.846156 20 C 6.769094 4.564898 4.953110 13.458436 3.829779 21 C 6.084187 2.197318 1.321159 12.486425 3.520831 22 C 2.309396 6.452812 7.903246 7.752071 4.739283 23 C 7.345306 5.140043 5.021095 14.398221 4.310249 24 C 2.448621 6.839887 8.752370 5.378741 5.506458 25 C 6.510246 1.320293 1.352130 12.080366 4.057654 26 C 3.734685 7.966488 9.785586 4.820146 6.773430 27 C 2.820812 6.752756 8.847842 4.820413 5.596286 28 C 4.865490 8.866545 10.774138 3.501954 7.878157 29 C 4.202282 7.789546 9.926890 3.501660 6.887912 30 C 5.056264 8.790796 10.842781 2.586243 7.931864 31 C 6.448705 9.944495 12.022108 1.159586 9.251731 32 H 3.318629 4.916727 5.905592 10.905242 2.132782 33 H 3.019179 2.715387 4.195969 9.467179 2.150701 34 H 3.978897 3.295434 3.911175 11.036062 2.194125 35 H 2.728371 5.317763 7.084802 9.208611 2.809905 36 H 4.013548 5.452103 6.765656 10.960579 2.750907 37 H 3.219033 6.383895 7.831051 10.050953 3.485432 38 H 3.790814 2.022647 4.123566 9.719088 1.926988 39 H 5.191966 3.546487 4.890361 11.396073 2.708411 40 H 7.568954 5.763616 5.188134 15.011838 4.704352 41 H 7.498670 5.171944 5.591877 13.846743 4.699460 42 H 6.387748 3.221642 2.148695 13.043391 3.915947 43 H 3.348770 7.282140 8.627439 7.722167 5.747024 44 H 7.240193 2.096561 2.144317 12.328409 4.891199 45 H 4.095046 8.302581 9.955693 5.620064 7.044239 46 H 2.439311 6.070857 8.223621 5.636787 4.841482 47 H 5.828652 9.780363 11.619039 3.483949 8.844174 48 H 4.828814 7.990512 10.192995 3.483507 7.232090 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053865 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166209 3.065172 1.390071 3.838190 4.484123 17 C 3.538681 3.648950 1.392209 3.573295 4.871563 18 C 3.660041 4.401529 5.861305 4.259337 2.213818 19 C 4.436958 4.368954 2.443201 4.849399 5.816467 20 C 4.712738 4.803816 2.431764 4.633092 6.126480 21 C 4.793301 2.523224 3.432255 5.994420 5.377191 22 C 3.901908 4.474041 6.137318 4.769765 2.429245 23 C 5.049990 5.066194 2.783843 5.155511 6.497265 24 C 4.920036 5.545513 6.994403 5.290151 3.574140 25 C 5.581893 3.464105 3.998206 6.491668 6.157275 26 C 6.148231 6.642047 8.275872 6.582624 4.716054 27 C 5.194221 5.858415 7.019227 5.293075 4.109439 28 C 7.334995 7.787889 9.378127 7.641136 5.960172 29 C 6.552637 7.128946 8.285248 6.557587 5.491146 30 C 7.512742 8.005030 9.386615 7.634156 6.288140 31 C 8.884455 9.334666 10.684532 8.932033 7.696550 32 H 1.090399 2.801878 2.632335 2.152491 2.108864 33 H 2.847038 1.088493 3.444001 4.169689 2.625813 34 H 2.715828 1.085470 2.893234 4.193723 3.015675 35 H 2.153326 4.161708 3.516798 1.086999 2.720663 36 H 2.163783 4.222155 2.678455 1.088682 3.432408 37 H 2.157582 4.687469 3.994211 1.088447 2.727141 38 H 3.217930 2.428216 2.676498 3.756504 3.736840 39 H 3.718750 3.897132 2.125242 3.561655 4.885985 40 H 5.153797 5.039874 3.415774 5.639967 6.466157 41 H 5.587939 5.716722 3.414003 5.323913 6.974932 42 H 4.944825 2.859055 3.758613 6.230490 5.517231 43 H 4.933332 5.330100 7.130680 5.814603 3.485154 44 H 6.436051 4.443752 4.779769 7.212174 7.011276 45 H 6.334672 6.772623 8.533173 6.911548 4.843304 46 H 4.540589 5.304138 6.188358 4.506044 3.702658 47 H 8.272259 8.666145 10.353219 8.624347 6.853511 48 H 7.012702 7.594283 8.542615 6.864619 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619217 6.743745 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081504 2.420999 0.000000 21 C 3.411193 4.181965 6.837486 4.138594 4.803805 22 C 6.632003 7.218705 1.368586 7.986006 8.492540 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888509 7.715630 1.466494 9.231796 9.083904 25 C 4.525962 4.134929 7.348156 5.119649 4.765484 26 C 9.090187 9.062555 2.502833 10.451130 10.430093 27 C 8.093189 7.501550 2.474533 9.380406 8.865642 28 C 10.282686 10.052190 3.768504 11.633542 11.429613 29 C 9.409126 8.664372 3.750664 10.677801 10.015460 30 C 10.430347 9.878543 4.258801 11.741209 11.246265 31 C 11.773297 11.093281 5.685438 13.068109 12.448826 32 H 2.762544 3.831381 4.305309 3.980932 4.797672 33 H 4.117856 4.453413 3.632037 5.440120 5.703949 34 H 2.948167 4.200642 4.652256 4.234416 5.202572 35 H 4.557079 3.782182 4.045581 5.572174 4.940097 36 H 3.380210 2.937132 5.318560 4.155158 3.786874 37 H 4.559449 4.569074 4.300683 5.512996 5.517435 38 H 3.949047 2.841756 4.896189 4.994366 4.150329 39 H 3.343374 1.079620 6.517734 3.859914 2.142392 40 H 2.146495 3.859172 8.638275 1.078888 3.402966 41 H 3.828963 2.159402 8.837536 3.391557 1.079594 42 H 3.353971 4.695489 7.066792 4.018130 5.210594 43 H 7.544367 8.250335 2.210335 8.890063 9.512598 44 H 5.393436 4.647774 8.085991 5.858485 5.159872 45 H 9.205893 9.448163 2.733119 10.573891 10.793903 46 H 7.340246 6.554610 2.660499 8.578748 7.902917 47 H 11.206773 11.074421 4.640828 12.568407 12.452204 48 H 9.752119 8.752602 4.615231 10.962332 10.065370 21 22 23 24 25 21 C 0.000000 22 C 6.794853 0.000000 23 C 4.761397 8.801249 0.000000 24 C 7.897751 2.531738 9.738492 0.000000 25 C 2.087250 7.657516 5.201908 8.123946 0.000000 26 C 8.912026 3.017550 11.033364 1.399133 9.211105 27 C 8.144879 3.765027 9.693229 1.398743 8.035660 28 C 9.995917 4.397302 12.130001 2.417581 10.092662 29 C 9.316053 4.943855 10.919523 2.418359 9.028093 30 C 10.183272 5.202022 12.082846 2.792499 10.012903 31 C 11.438773 6.605202 13.347849 4.219156 11.126552 32 H 4.767295 4.221140 4.829877 5.677536 5.908267 33 H 3.238136 3.781268 6.088228 4.663604 3.880106 34 H 2.642262 4.407046 5.187304 5.938898 4.126775 35 H 6.316352 4.846944 5.700847 4.826869 6.494390 36 H 5.972326 5.788621 4.296141 6.344579 6.424867 37 H 6.863767 4.692656 5.909354 5.329423 7.510092 38 H 3.744355 5.590720 5.039705 5.600783 3.221237 39 H 4.667694 7.183081 3.362910 7.319402 4.212409 40 H 4.590470 8.503286 2.156440 9.960131 5.817965 41 H 5.634734 9.354095 2.137071 9.741054 5.273032 42 H 1.077113 6.822932 4.896180 8.239803 3.143659 43 H 7.510838 1.076284 9.768628 2.937796 8.441411 44 H 3.128142 8.504649 5.726858 8.733902 1.077067 45 H 8.999044 2.718873 11.276371 2.156666 9.516248 46 H 7.570034 4.027604 8.793649 2.139527 7.359060 47 H 10.825987 5.055028 13.115505 3.397024 10.980400 48 H 9.691001 5.882260 11.071102 3.398115 9.190995 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798887 6.118555 8.060098 7.492985 8.367612 33 H 5.703033 5.019608 6.813386 6.250762 7.054017 34 H 6.926566 6.458932 8.164621 7.770939 8.541780 35 H 6.179489 4.575997 7.105043 5.757861 6.928360 36 H 7.654755 6.269168 8.695750 7.498857 8.631320 37 H 6.517849 5.458026 7.591130 6.698816 7.673535 38 H 6.893541 5.307912 7.760128 6.386420 7.542548 39 H 8.694930 6.927786 9.576781 7.998602 9.270932 40 H 11.122731 10.214135 12.353511 11.538818 12.548574 41 H 11.112801 9.389706 12.037531 10.459817 11.744343 42 H 9.189161 8.640761 10.351865 9.866975 10.664756 43 H 2.907817 4.307816 4.240811 5.305470 5.281128 44 H 9.823844 8.506277 10.604112 9.391138 10.408786 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372393 3.318447 0.000000 34 H 9.911856 2.561015 1.772582 0.000000 35 H 8.163808 3.051389 4.246990 4.686942 0.000000 36 H 9.900555 2.502254 4.720188 4.512600 1.770709 37 H 8.970829 2.478025 4.895068 4.821553 1.768282 38 H 8.715583 4.021781 2.545520 3.482430 3.454949 39 H 10.417550 4.279219 4.488034 4.651782 3.449031 40 H 13.901904 4.516217 6.118421 4.701564 6.455070 41 H 12.882423 5.766750 6.551515 6.203974 5.486523 42 H 11.966196 4.685984 3.630047 2.540457 6.708437 43 H 6.613988 5.154434 4.596487 5.166904 5.905075 44 H 11.435247 6.842523 4.767329 5.174756 7.103104 45 H 4.570224 6.834379 5.857717 6.893428 6.666077 46 H 4.584428 5.546680 4.583434 6.002975 3.685503 47 H 2.667837 8.937480 7.673692 8.976862 8.132731 48 H 2.667356 8.015640 6.771202 8.334093 5.953146 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935823 4.793014 0.000000 39 H 3.063017 4.609917 2.380270 0.000000 40 H 4.976343 6.180872 5.966167 4.938723 0.000000 41 H 4.437156 6.202116 4.704955 2.493162 4.286208 42 H 6.206787 6.988930 4.556949 5.337473 4.234665 43 H 6.830253 5.665620 6.565833 8.234527 9.341556 44 H 7.102226 8.264602 3.738050 4.568018 6.585549 45 H 7.990461 6.771028 7.381296 9.192133 11.158465 46 H 5.410904 4.801474 4.454223 5.926759 9.462297 47 H 9.691130 8.522478 8.767270 10.625002 13.251748 48 H 7.718601 7.074480 6.512890 7.983334 11.879013 41 42 43 44 45 41 H 0.000000 42 H 6.127763 0.000000 43 H 10.392975 7.469426 0.000000 44 H 5.467084 4.156406 9.292238 0.000000 45 H 11.550014 9.156971 2.243607 10.206053 0.000000 46 H 8.379826 8.124991 4.776836 7.802337 4.282164 47 H 13.082069 11.137130 4.688177 11.499405 2.448148 48 H 10.403713 10.326824 6.323737 9.446186 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901103 0.0620181 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3307958008 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2909803280 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2921. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3633 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2921. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3633 238. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000572 -0.000003169 -0.000001947 2 9 0.000000433 -0.000003355 -0.000000768 3 9 0.000000073 0.000000044 -0.000000569 4 8 -0.000000303 0.000001544 0.000000574 5 7 -0.000000649 -0.000001890 0.000002788 6 7 0.000000340 0.000000123 -0.000001338 7 7 -0.000000814 0.000000028 0.000004065 8 7 -0.000000900 -0.000002082 0.000004972 9 7 -0.000000418 0.000004712 0.000000388 10 6 -0.000000013 -0.000000334 0.000000132 11 6 0.000000462 -0.000000623 -0.000001857 12 6 -0.000000137 -0.000001916 0.000001308 13 6 0.000000168 -0.000000156 -0.000000060 14 6 0.000000582 0.000001050 -0.000003021 15 6 0.000000537 -0.000001082 -0.000001769 16 6 0.000000259 -0.000001633 -0.000000579 17 6 -0.000000156 0.000001424 0.000000093 18 6 0.000000400 -0.000000547 -0.000001402 19 6 0.000000054 -0.000001683 -0.000000873 20 6 -0.000000160 0.000001510 0.000000029 21 6 -0.000000444 -0.000002848 0.000003790 22 6 0.000000484 -0.000002621 -0.000001729 23 6 0.000000262 -0.000000037 -0.000000218 24 6 0.000000037 0.000000459 -0.000001077 25 6 -0.000001079 -0.000000646 0.000005035 26 6 0.000000198 -0.000000214 -0.000001103 27 6 -0.000000035 0.000002301 -0.000000420 28 6 0.000000102 0.000000885 -0.000000828 29 6 -0.000000103 0.000003430 -0.000000144 30 6 -0.000000138 0.000002647 -0.000000217 31 6 -0.000000260 0.000003964 0.000000071 32 1 0.000000612 -0.000001831 -0.000002335 33 1 -0.000000244 -0.000001630 0.000001617 34 1 0.000000031 -0.000003169 0.000000814 35 1 0.000000399 0.000002204 -0.000002587 36 1 0.000000564 0.000001325 -0.000003207 37 1 0.000000902 0.000000709 -0.000004429 38 1 -0.000000471 0.000001419 0.000001893 39 1 -0.000000245 0.000002620 0.000000442 40 1 0.000000466 -0.000002876 -0.000001014 41 1 -0.000000232 0.000002786 0.000000256 42 1 -0.000000435 -0.000004214 0.000003115 43 1 0.000000593 -0.000003428 -0.000001661 44 1 -0.000001371 0.000000443 0.000006236 45 1 0.000000387 -0.000001667 -0.000001273 46 1 -0.000000088 0.000002865 -0.000000559 47 1 0.000000122 0.000000307 -0.000000716 48 1 -0.000000341 0.000004849 0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006236 RMS 0.000001819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000046 Search for a local minimum. Step number 154 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 DE= -6.50D-11 DEPred=-9.10D-12 R= 7.14D+00 Trust test= 7.14D+00 RLast= 9.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-2.89709744D-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= 1.41320465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003226 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 -0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 -0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 -0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 -0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 -0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 -0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 -0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 -0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 0.00000 0.00000 0.00000 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3.13587 D84 -0.00559 -0.00000 0.00000 -0.00000 -0.00000 -0.00559 D85 0.00358 -0.00000 0.00000 -0.00000 -0.00000 0.00358 D86 -3.13963 -0.00000 0.00000 0.00001 0.00001 -3.13963 D87 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D88 0.00020 0.00000 0.00000 0.00000 0.00000 0.00021 D89 -3.07212 0.00000 0.00000 0.00005 0.00005 -3.07207 D90 0.06916 0.00000 0.00000 0.00005 0.00005 0.06921 D91 0.07129 0.00000 0.00000 0.00005 0.00005 0.07134 D92 -3.07061 0.00000 0.00000 0.00005 0.00005 -3.07055 D93 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D94 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D95 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D96 3.13806 0.00000 0.00000 0.00000 0.00000 3.13806 D97 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D98 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D99 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D100 3.14057 -0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13968 -0.00000 0.00000 0.00000 0.00000 -3.13968 D102 0.00713 0.00000 0.00000 0.00001 0.00001 0.00713 D103 0.00222 -0.00000 0.00000 0.00000 0.00000 0.00222 D104 -3.13416 0.00000 0.00000 0.00001 0.00001 -3.13415 D105 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D106 0.00050 0.00000 0.00000 -0.00000 -0.00000 0.00050 D107 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D108 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D109 -0.00166 0.00000 0.00000 -0.00000 -0.00000 -0.00167 D110 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D111 3.13478 0.00000 0.00000 -0.00000 -0.00000 3.13478 D112 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D113 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D114 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D115 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D120 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D122 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 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=-1.120130D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747129 -1.563770 2.599353 2 9 0 -3.557640 -0.956617 1.729433 3 9 0 -6.923131 -0.957278 -1.513399 4 8 0 -0.782903 0.324086 -1.209763 5 7 0 -2.191444 1.985875 0.816338 6 7 0 1.565466 -1.040962 0.233171 7 7 0 -1.983726 2.729470 -0.291368 8 7 0 -3.807500 3.454274 0.812054 9 7 0 8.668231 0.759162 -1.745506 10 6 0 -1.504157 -0.181155 -0.113050 11 6 0 -0.862871 -1.542496 0.272659 12 6 0 -1.381599 0.814055 1.060321 13 6 0 -2.968661 -0.393865 -0.487143 14 6 0 -0.774670 -2.470215 -0.935762 15 6 0 0.493708 -1.360424 0.886712 16 6 0 -3.929639 -0.773780 0.442632 17 6 0 -3.407235 -0.212312 -1.795936 18 6 0 2.658687 -0.932242 1.061399 19 6 0 -5.260512 -0.969854 0.133253 20 6 0 -4.733912 -0.398506 -2.159669 21 6 0 -3.287263 2.421195 1.450459 22 6 0 2.399403 -1.179313 2.382292 23 6 0 -5.637025 -0.774498 -1.183371 24 6 0 3.956220 -0.572928 0.480105 25 6 0 -2.977917 3.597057 -0.246086 26 6 0 5.120893 -0.526525 1.254028 27 6 0 4.038272 -0.268041 -0.882537 28 6 0 6.333164 -0.183596 0.688082 29 6 0 5.245827 0.075502 -1.460234 30 6 0 6.401975 0.119883 -0.675901 31 6 0 7.652161 0.472725 -1.265721 32 1 0 -1.515927 -1.984386 1.025800 33 1 0 -0.339406 1.116158 1.146254 34 1 0 -1.705983 0.376732 1.999346 35 1 0 -0.102080 -2.047191 -1.677543 36 1 0 -1.756507 -2.606820 -1.385831 37 1 0 -0.393717 -3.443806 -0.632921 38 1 0 -1.027709 1.259998 -1.300214 39 1 0 -2.679609 0.076292 -2.539472 40 1 0 -5.971671 -1.260267 0.890822 41 1 0 -5.066800 -0.256793 -3.176835 42 1 0 -3.654541 1.967367 2.355622 43 1 0 3.074139 -1.158213 3.220547 44 1 0 -3.100051 4.356492 -1.000020 45 1 0 5.085392 -0.764388 2.307540 46 1 0 3.139028 -0.303934 -1.478827 47 1 0 7.227482 -0.151399 1.293081 48 1 0 5.300227 0.310064 -2.513414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433557 0.000000 3 F 8.724416 4.673594 0.000000 4 O 4.518226 4.240075 6.279847 0.000000 5 N 4.941086 3.370236 6.039758 2.974998 0.000000 6 N 2.557699 5.337802 8.666821 3.075753 4.859651 7 N 5.851986 4.488661 6.283565 2.841003 1.350219 8 N 7.008555 4.512203 5.880194 4.799376 2.183541 9 N 9.328327 12.825405 15.687275 9.476300 11.224991 10 C 3.786429 2.865811 5.650541 1.406505 2.456042 11 C 2.829498 3.118850 6.345016 2.384974 3.809212 12 C 3.543185 2.884120 6.361622 2.398289 1.445178 13 C 4.970134 2.361524 4.124132 2.411467 2.822462 14 C 3.954055 4.139947 6.358161 2.807715 4.993380 15 C 1.743190 4.157723 7.805931 2.976999 4.291004 16 C 5.210344 1.351913 3.580603 3.719902 3.282785 17 C 6.197075 3.606222 3.605042 2.741977 3.624106 18 C 2.533414 6.252167 9.921766 4.310579 5.665619 19 C 6.521207 2.334039 2.340068 4.850459 4.315335 20 C 7.351731 4.101246 2.350015 4.127339 4.583234 21 C 5.785864 3.400080 5.780836 4.212656 1.338818 22 C 1.710243 5.996847 10.106202 5.028930 5.791934 23 C 7.462532 3.583495 1.340296 4.976955 4.846702 24 C 3.971303 7.626673 11.067161 5.110732 6.667406 25 C 6.971846 4.997470 6.157334 4.056981 2.084033 26 C 4.692077 8.702179 12.365383 6.453574 7.744288 27 C 4.963275 8.061911 11.001154 4.868411 6.839275 28 C 6.063137 9.975469 13.460106 7.382275 8.797273 29 C 6.277399 9.420205 12.212820 6.039049 8.009076 30 C 6.748278 10.302350 13.394779 7.207578 8.919392 31 C 8.171021 11.690749 14.647367 8.436559 10.174535 32 H 2.788263 2.391652 6.061380 3.296075 4.032762 33 H 3.236366 3.872147 7.397183 2.524853 2.072510 34 H 3.184857 2.297674 6.429431 3.339645 2.055364 35 H 4.387105 4.973704 6.909529 2.511035 5.181748 36 H 4.820564 3.958802 5.425058 3.093398 5.111904 37 H 3.909432 4.666608 7.042109 3.831608 5.900306 38 H 5.131310 4.526886 6.302203 0.971618 2.522097 39 H 6.390607 4.478995 4.486488 2.329597 3.891822 40 H 6.939270 2.573522 2.603335 5.817727 4.983282 41 H 8.299054 5.180616 2.589143 4.749585 5.407648 42 H 5.648277 2.991853 5.848637 4.864016 2.123768 43 H 2.442404 6.800335 11.063274 6.058188 6.587251 44 H 7.925010 5.990695 6.566251 4.655477 3.121626 45 H 4.420938 8.664477 12.603229 6.927704 7.920857 46 H 4.892844 7.454146 10.083407 3.980999 6.238986 47 H 6.759890 10.823938 14.448724 8.405748 9.670129 48 H 7.098052 9.902931 12.329504 6.221268 8.367839 6 7 8 9 10 6 N 0.000000 7 N 5.204619 0.000000 8 N 7.029297 2.251451 0.000000 9 N 7.589788 10.929813 13.017243 0.000000 10 C 3.206513 2.955253 4.401993 10.345366 0.000000 11 C 2.479903 4.452430 5.824903 10.010621 1.553470 12 C 3.579170 2.420420 3.594077 10.434307 1.543458 13 C 4.636367 3.280800 4.147256 11.761387 1.526421 14 C 2.980840 5.377154 6.881314 10.012639 2.539449 15 C 1.295314 4.924712 6.456569 8.845566 2.526196 16 C 5.505583 4.074076 4.245920 12.878051 2.557919 17 C 5.434307 3.597803 4.517264 12.114586 2.540626 18 C 1.375832 6.065486 7.817626 6.845012 4.390073 19 C 6.827080 4.960103 4.705839 14.160830 3.846155 20 C 6.769092 4.564900 4.953109 13.458424 3.829779 21 C 6.084185 2.197318 1.321159 12.486408 3.520831 22 C 2.309396 6.452817 7.903253 7.752072 4.739286 23 C 7.345303 5.140045 5.021095 14.398211 4.310248 24 C 2.448619 6.839880 8.752365 5.378741 5.506455 25 C 6.510241 1.320293 1.352130 12.080342 4.057653 26 C 3.734682 7.966515 9.785617 4.820146 6.773439 27 C 2.820812 6.752704 8.847791 4.820413 5.596265 28 C 4.865487 8.866563 10.774161 3.501954 7.878162 29 C 4.202281 7.789494 9.926838 3.501660 6.887892 30 C 5.056262 8.790779 10.842765 2.586243 7.931857 31 C 6.448703 9.944474 12.022088 1.159586 9.251723 32 H 3.318629 4.916727 5.905592 10.905241 2.132783 33 H 3.019176 2.715386 4.195969 9.467167 2.150700 34 H 3.978896 3.295434 3.911176 11.036054 2.194125 35 H 2.728376 5.317760 7.084797 9.208615 2.809903 36 H 4.013550 5.452106 6.765658 10.960583 2.750909 37 H 3.219033 6.383895 7.831052 10.050955 3.485432 38 H 3.790810 2.022644 4.123562 9.719072 1.926988 39 H 5.191962 3.546489 4.890361 11.396059 2.708411 40 H 7.568953 5.763617 5.188134 15.011831 4.704351 41 H 7.498667 5.171947 5.591877 13.846730 4.699459 42 H 6.387748 3.221642 2.148695 13.043378 3.915946 43 H 3.348770 7.282144 8.627447 7.722168 5.747027 44 H 7.240188 2.096561 2.144317 12.328381 4.891199 45 H 4.095043 8.302637 9.955758 5.620065 7.044258 46 H 2.439312 6.070767 8.223534 5.636788 4.841445 47 H 5.828649 9.780401 11.619083 3.483948 8.844186 48 H 4.828813 7.990431 10.192914 3.483507 7.232060 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053864 0.000000 15 C 1.500173 2.876678 3.848339 2.482303 0.000000 16 C 3.166209 3.065171 1.390071 3.838189 4.484123 17 C 3.538681 3.648949 1.392209 3.573293 4.871562 18 C 3.660040 4.401530 5.861304 4.259337 2.213818 19 C 4.436958 4.368953 2.443202 4.849397 5.816468 20 C 4.712737 4.803816 2.431764 4.633090 6.126479 21 C 4.793301 2.523224 3.432254 5.994419 5.377192 22 C 3.901907 4.474047 6.137319 4.769763 2.429245 23 C 5.049990 5.066193 2.783843 5.155509 6.497265 24 C 4.920035 5.545511 6.994399 5.290151 3.574139 25 C 5.581892 3.464106 3.998206 6.491667 6.157275 26 C 6.148229 6.642069 8.275878 6.582611 4.716052 27 C 5.194220 5.858381 7.019208 5.293091 4.109438 28 C 7.334992 7.787904 9.378130 7.641126 5.960170 29 C 6.552635 7.128915 8.285229 6.557601 5.491145 30 C 7.512740 8.005021 9.386607 7.634158 6.288138 31 C 8.884453 9.334655 10.684523 8.932035 7.696548 32 H 1.090399 2.801876 2.632336 2.152491 2.108864 33 H 2.847038 1.088493 3.444000 4.169690 2.625814 34 H 2.715828 1.085470 2.893234 4.193722 3.015677 35 H 2.153325 4.161706 3.516793 1.086999 2.720665 36 H 2.163783 4.222156 2.678456 1.088682 3.432408 37 H 2.157582 4.687468 3.994212 1.088447 2.727139 38 H 3.217930 2.428215 2.676499 3.756507 3.736839 39 H 3.718749 3.897132 2.125242 3.561654 4.885984 40 H 5.153796 5.039872 3.415774 5.639965 6.466157 41 H 5.587939 5.716722 3.414003 5.323911 6.974931 42 H 4.944825 2.859055 3.758611 6.230489 5.517233 43 H 4.933332 5.330105 7.130682 5.814601 3.485154 44 H 6.436051 4.443753 4.779770 7.212174 7.011276 45 H 6.334668 6.772666 8.533189 6.911525 4.843301 46 H 4.540588 5.304078 6.188327 4.506077 3.702656 47 H 8.272256 8.666173 10.353228 8.624331 6.853509 48 H 7.012700 7.594234 8.542588 6.864642 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619217 6.743743 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081502 2.420999 0.000000 21 C 3.411191 4.181965 6.837487 4.138593 4.803804 22 C 6.632006 7.218706 1.368586 7.986009 8.492540 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888506 7.715626 1.466493 9.231794 9.083900 25 C 4.525962 4.134929 7.348155 5.119650 4.765485 26 C 9.090194 9.062559 2.502832 10.451136 10.430096 27 C 8.093174 7.501532 2.474532 9.380392 8.865625 28 C 10.282690 10.052191 3.768504 11.633545 11.429613 29 C 9.409110 8.664352 3.750663 10.677786 10.015442 30 C 10.430340 9.878534 4.258800 11.741203 11.246256 31 C 11.773289 11.093270 5.685438 13.068102 12.448815 32 H 2.762545 3.831382 4.305308 3.980934 4.797672 33 H 4.117854 4.453413 3.632039 5.440119 5.703948 34 H 2.948166 4.200642 4.652258 4.234415 5.202572 35 H 4.557075 3.782175 4.045584 5.572168 4.940089 36 H 3.380209 2.937134 5.318561 4.155156 3.786874 37 H 4.559451 4.569075 4.300680 5.512999 5.517436 38 H 3.949047 2.841757 4.896187 4.994366 4.150330 39 H 3.343374 1.079620 6.517732 3.859915 2.142392 40 H 2.146494 3.859172 8.638274 1.078888 3.402966 41 H 3.828962 2.159402 8.837534 3.391557 1.079593 42 H 3.353968 4.695487 7.066795 4.018126 5.210591 43 H 7.544370 8.250336 2.210335 8.890066 9.512600 44 H 5.393437 4.647775 8.085989 5.858486 5.159874 45 H 9.205909 9.448175 2.733118 10.573905 10.793913 46 H 7.340219 6.554579 2.660498 8.578725 7.902890 47 H 11.206783 11.074427 4.640827 12.568415 12.452208 48 H 9.752095 8.752574 4.615230 10.962310 10.065344 21 22 23 24 25 21 C 0.000000 22 C 6.794861 0.000000 23 C 4.761396 8.801250 0.000000 24 C 7.897747 2.531738 9.738488 0.000000 25 C 2.087251 7.657522 5.201908 8.123939 0.000000 26 C 8.912055 3.017552 11.033368 1.399133 9.211134 27 C 8.144834 3.765026 9.693213 1.398743 8.035606 28 C 9.995938 4.397304 12.130002 2.417581 10.092683 29 C 9.316009 4.943854 10.919506 2.418359 9.028037 30 C 10.183260 5.202022 12.082838 2.792499 10.012884 31 C 11.438757 6.605202 13.347839 4.219156 11.126529 32 H 4.767296 4.221140 4.829878 5.677535 5.908267 33 H 3.238136 3.781275 6.088226 4.663601 3.880105 34 H 2.642262 4.407053 5.187303 5.938897 4.126775 35 H 6.316349 4.846946 5.700840 4.826872 6.494386 36 H 5.972326 5.788619 4.296139 6.344580 6.424869 37 H 6.863768 4.692649 5.909355 5.329421 7.510092 38 H 3.744352 5.590722 5.039705 5.600777 3.221233 39 H 4.667694 7.183082 3.362910 7.319396 4.212410 40 H 4.590468 8.503288 2.156441 9.960128 5.817965 41 H 5.634733 9.354096 2.137071 9.741049 5.273033 42 H 1.077113 6.822942 4.896176 8.239803 3.143660 43 H 7.510846 1.076284 9.768630 2.937797 8.441417 44 H 3.128142 8.504655 5.726859 8.733894 1.077067 45 H 8.999104 2.718876 11.276382 2.156665 9.516310 46 H 7.569958 4.027601 8.793625 2.139527 7.358967 47 H 10.826028 5.055031 13.115511 3.397024 10.980443 48 H 9.690932 5.882258 11.071079 3.398115 9.190907 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798884 6.118556 8.060096 7.492985 8.367611 33 H 5.703059 5.019568 6.813404 6.250725 7.054008 34 H 6.926587 6.458905 8.164636 7.770913 8.541774 35 H 6.179480 4.576016 7.105036 5.757877 6.928364 36 H 7.654745 6.269183 8.695741 7.498871 8.631323 37 H 6.517824 5.458051 7.591110 6.698838 7.673536 38 H 6.893556 5.307873 7.760138 6.386382 7.542535 39 H 8.694933 6.927765 9.576781 7.998580 9.270920 40 H 11.122737 10.214122 12.353514 11.538804 12.548568 41 H 11.112803 9.389689 12.037530 10.459799 11.744333 42 H 9.189192 8.640723 10.351888 9.866937 10.664747 43 H 2.907822 4.307814 4.240814 5.305468 5.281129 44 H 9.823874 8.506219 10.604133 9.391077 10.408766 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764338 0.000000 33 H 8.372381 3.318446 0.000000 34 H 9.911848 2.561013 1.772583 0.000000 35 H 8.163812 3.051389 4.246991 4.686942 0.000000 36 H 9.900559 2.502252 4.720189 4.512599 1.770709 37 H 8.970831 2.478027 4.895067 4.821554 1.768282 38 H 8.715568 4.021782 2.545517 3.482429 3.454948 39 H 10.417537 4.279219 4.488034 4.651783 3.449023 40 H 13.901897 4.516218 6.118419 4.701562 6.455064 41 H 12.882411 5.766751 6.551514 6.203973 5.486515 42 H 11.966185 4.685984 3.630048 2.540459 6.708434 43 H 6.613989 5.154434 4.596493 5.166910 5.905077 44 H 11.435221 6.842524 4.767328 5.174757 7.103100 45 H 4.570224 6.834374 5.857770 6.893469 6.666058 46 H 4.584428 5.546682 4.583363 6.002926 3.685541 47 H 2.667837 8.937476 7.673725 8.976889 8.132719 48 H 2.667356 8.015641 6.771146 8.334052 5.953172 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935830 4.793015 0.000000 39 H 3.063020 4.609916 2.380272 0.000000 40 H 4.976340 6.180874 5.966166 4.938723 0.000000 41 H 4.437156 6.202116 4.704957 2.493162 4.286208 42 H 6.206785 6.988931 4.556946 5.337472 4.234661 43 H 6.830251 5.665614 6.565835 8.234528 9.341559 44 H 7.102230 8.264602 3.738047 4.568019 6.585550 45 H 7.990440 6.770984 7.381329 9.192144 11.158478 46 H 5.410933 4.801525 4.454153 5.926726 9.462275 47 H 9.691116 8.522447 8.767291 10.625007 13.251756 48 H 7.718624 7.074517 6.512833 7.983302 11.878992 41 42 43 44 45 41 H 0.000000 42 H 6.127760 0.000000 43 H 10.392976 7.469436 0.000000 44 H 5.467086 4.156406 9.292243 0.000000 45 H 11.550022 9.157031 2.243617 10.206117 0.000000 46 H 8.379801 8.124924 4.776831 7.802239 4.282163 47 H 13.082073 11.137171 4.688182 11.499449 2.448149 48 H 10.403687 10.326763 6.323734 9.446089 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901099 0.0620183 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3312614718 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2914459927 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1863. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3448 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1863. Iteration 1 A^-1*A deviation from orthogonality is 3.15D-15 for 3314 2778. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000710 -0.000003365 -0.000002071 2 9 0.000000356 -0.000003279 -0.000000889 3 9 0.000000166 0.000000049 -0.000000482 4 8 -0.000000138 0.000001197 0.000000697 5 7 -0.000000361 -0.000001483 0.000003148 6 7 0.000000250 0.000000129 -0.000001439 7 7 -0.000000858 -0.000000399 0.000003777 8 7 -0.000000972 -0.000002270 0.000005185 9 7 -0.000000369 0.000004851 0.000000357 10 6 0.000000059 -0.000000218 -0.000000108 11 6 0.000000399 -0.000000598 -0.000001825 12 6 -0.000000194 -0.000001688 0.000001369 13 6 -0.000000084 -0.000000242 -0.000000205 14 6 0.000000602 0.000000977 -0.000003168 15 6 0.000000361 -0.000000995 -0.000001686 16 6 0.000000173 -0.000001805 -0.000000496 17 6 -0.000000111 0.000001414 0.000000187 18 6 0.000000231 -0.000000793 -0.000001318 19 6 0.000000488 -0.000001663 -0.000000504 20 6 -0.000000057 0.000001540 0.000000020 21 6 -0.000000779 -0.000002918 0.000003522 22 6 0.000000556 -0.000002362 -0.000001571 23 6 -0.000000105 -0.000000016 -0.000000616 24 6 0.000000331 0.000000491 -0.000000879 25 6 -0.000001014 -0.000000407 0.000005343 26 6 0.000000257 -0.000000241 -0.000000940 27 6 -0.000000020 0.000002330 -0.000000763 28 6 0.000000068 0.000000854 -0.000000499 29 6 -0.000000270 0.000003421 -0.000000314 30 6 -0.000000104 0.000002781 -0.000000359 31 6 -0.000000297 0.000003710 0.000000109 32 1 0.000000639 -0.000001772 -0.000002423 33 1 -0.000000241 -0.000001629 0.000001684 34 1 0.000000053 -0.000003142 0.000000754 35 1 0.000000413 0.000002194 -0.000002584 36 1 0.000000615 0.000001359 -0.000003159 37 1 0.000000880 0.000000744 -0.000004407 38 1 -0.000000538 0.000001447 0.000001918 39 1 -0.000000301 0.000002610 0.000000502 40 1 0.000000346 -0.000002895 -0.000001023 41 1 -0.000000238 0.000002787 0.000000221 42 1 -0.000000313 -0.000004138 0.000003034 43 1 0.000000582 -0.000003416 -0.000001699 44 1 -0.000001328 0.000000449 0.000006173 45 1 0.000000402 -0.000001610 -0.000001404 46 1 -0.000000051 0.000002841 -0.000000537 47 1 0.000000143 0.000000332 -0.000000700 48 1 -0.000000336 0.000004838 0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006173 RMS 0.000001818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000049 Search for a local minimum. Step number 155 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= 7.73D-12 DEPred=-1.12D-11 R=-6.90D-01 Trust test=-6.90D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-3.00532646D-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= 1.41320464D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002763 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 -0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 -0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 -0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 -0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 0.00000 0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 -0.00000 0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 0.00000 0.00000 0.00000 0.00000 2.64378 R48 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69599 -0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 0.00000 0.00000 0.00000 0.00000 1.56033 A2 1.86440 -0.00000 0.00000 -0.00000 -0.00000 1.86440 A3 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A4 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A5 2.26836 -0.00000 0.00000 -0.00000 -0.00000 2.26836 A6 1.95327 0.00000 0.00000 0.00000 0.00000 1.95327 A7 1.79047 -0.00000 0.00000 -0.00000 -0.00000 1.79047 A8 1.79172 -0.00000 0.00000 -0.00000 -0.00000 1.79172 A9 1.87204 -0.00000 0.00000 -0.00000 -0.00000 1.87203 A10 1.89699 0.00000 0.00000 0.00000 0.00000 1.89699 A11 1.92939 0.00000 0.00000 0.00000 0.00000 1.92939 A12 1.92145 -0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91219 0.00000 0.00000 -0.00000 -0.00000 1.91219 A14 1.93088 0.00000 0.00000 0.00000 0.00000 1.93088 A15 1.93906 0.00000 0.00000 0.00000 0.00000 1.93906 A16 1.94826 -0.00000 0.00000 0.00000 0.00000 1.94826 A17 1.85396 -0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92373 -0.00000 0.00000 -0.00000 -0.00000 1.92373 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.88394 0.00000 0.00000 0.00000 0.00000 1.88394 A21 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A22 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A23 1.88101 -0.00000 0.00000 -0.00000 -0.00000 1.88101 A24 1.89125 -0.00000 0.00000 0.00000 0.00000 1.89125 A25 1.95427 -0.00000 0.00000 -0.00000 -0.00000 1.95427 A26 1.90673 0.00000 0.00000 -0.00000 -0.00000 1.90673 A27 2.13819 0.00000 0.00000 0.00000 0.00000 2.13819 A28 2.11118 -0.00000 0.00000 -0.00000 -0.00000 2.11118 A29 2.03382 -0.00000 0.00000 -0.00000 -0.00000 2.03382 A30 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A31 1.93000 -0.00000 0.00000 -0.00000 -0.00000 1.93000 A32 1.92164 -0.00000 0.00000 -0.00000 -0.00000 1.92164 A33 1.90154 0.00000 0.00000 0.00000 0.00000 1.90154 A34 1.89801 0.00000 0.00000 0.00000 0.00000 1.89801 A35 1.89487 0.00000 0.00000 0.00000 0.00000 1.89487 A36 1.98688 -0.00000 0.00000 -0.00000 -0.00000 1.98688 A37 2.11701 0.00000 0.00000 0.00000 0.00000 2.11701 A38 2.17928 -0.00000 0.00000 -0.00000 -0.00000 2.17928 A39 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A40 2.04815 -0.00000 0.00000 0.00000 0.00000 2.04815 A41 2.15969 -0.00000 0.00000 -0.00000 -0.00000 2.15969 A42 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A43 2.06007 -0.00000 0.00000 -0.00000 -0.00000 2.06007 A44 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A45 2.00006 0.00000 0.00000 -0.00000 -0.00000 2.00006 A46 2.07577 0.00000 0.00000 0.00000 0.00000 2.07577 A47 2.20735 -0.00000 0.00000 -0.00000 -0.00000 2.20735 A48 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 A49 2.11342 0.00000 0.00000 0.00000 0.00000 2.11342 A50 2.12580 -0.00000 0.00000 -0.00000 -0.00000 2.12580 A51 2.06677 -0.00000 0.00000 -0.00000 -0.00000 2.06677 A52 2.12228 0.00000 0.00000 -0.00000 -0.00000 2.12228 A53 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A54 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A55 2.14138 -0.00000 0.00000 -0.00000 -0.00000 2.14138 A56 2.21589 0.00000 0.00000 0.00000 0.00000 2.21589 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10740 0.00000 0.00000 -0.00000 -0.00000 2.10740 A59 2.25156 0.00000 0.00000 0.00000 0.00000 2.25156 A60 2.06724 -0.00000 0.00000 -0.00000 -0.00000 2.06724 A61 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A62 2.13285 -0.00000 0.00000 -0.00000 -0.00000 2.13285 A63 2.12396 -0.00000 0.00000 -0.00000 -0.00000 2.12396 A64 2.08456 -0.00000 0.00000 0.00000 0.00000 2.08457 A65 2.07466 0.00000 0.00000 -0.00000 -0.00000 2.07466 A66 2.00363 0.00000 0.00000 0.00000 0.00000 2.00363 A67 2.12317 -0.00000 0.00000 -0.00000 -0.00000 2.12317 A68 2.15637 0.00000 0.00000 0.00000 0.00000 2.15637 A69 2.10857 -0.00000 0.00000 0.00000 0.00000 2.10857 A70 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A71 2.07486 -0.00000 0.00000 -0.00000 -0.00000 2.07486 A72 2.10908 -0.00000 0.00000 0.00000 0.00000 2.10908 A73 2.07370 0.00000 0.00000 0.00000 0.00000 2.07370 A74 2.10040 0.00000 0.00000 -0.00000 -0.00000 2.10040 A75 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A76 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A77 2.09308 0.00000 0.00000 0.00000 0.00000 2.09308 A78 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A79 2.10072 0.00000 0.00000 0.00000 0.00000 2.10072 A80 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A81 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A82 2.09419 -0.00000 0.00000 -0.00000 -0.00000 2.09419 A83 2.09518 -0.00000 0.00000 -0.00000 -0.00000 2.09518 A84 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A85 3.14203 -0.00000 0.00000 -0.00000 -0.00000 3.14202 D1 0.00568 0.00000 0.00000 0.00000 0.00000 0.00568 D2 -3.13061 0.00000 0.00000 0.00000 0.00000 -3.13061 D3 -0.00497 -0.00000 0.00000 -0.00000 -0.00000 -0.00497 D4 3.13808 -0.00000 0.00000 0.00000 0.00000 3.13808 D5 -2.89022 0.00000 0.00000 -0.00000 -0.00000 -2.89022 D6 -0.81325 -0.00000 0.00000 -0.00000 -0.00000 -0.81325 D7 1.30911 0.00000 0.00000 -0.00000 -0.00000 1.30911 D8 3.02681 0.00000 0.00000 -0.00000 -0.00000 3.02681 D9 0.01442 0.00000 0.00000 0.00000 0.00000 0.01442 D10 -1.01124 0.00000 0.00000 0.00000 0.00000 -1.01124 D11 1.06462 0.00000 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0.00000 0.00000 -0.00559 D85 0.00358 0.00000 0.00000 0.00000 0.00000 0.00358 D86 -3.13963 0.00000 0.00000 -0.00000 -0.00000 -3.13963 D87 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D88 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D89 -3.07207 -0.00000 0.00000 -0.00004 -0.00004 -3.07212 D90 0.06921 -0.00000 0.00000 -0.00004 -0.00004 0.06917 D91 0.07134 -0.00000 0.00000 -0.00004 -0.00004 0.07130 D92 -3.07055 -0.00000 0.00000 -0.00004 -0.00004 -3.07060 D93 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D94 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D95 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D96 3.13806 -0.00000 0.00000 -0.00000 -0.00000 3.13806 D97 3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13968 D98 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D99 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D100 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13968 0.00000 0.00000 -0.00000 -0.00000 -3.13968 D102 0.00713 -0.00000 0.00000 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0.00000 0.00000 -0.00116 D121 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-9.011039D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563774 2.599345 2 9 0 -3.557639 -0.956626 1.729429 3 9 0 -6.923133 -0.957273 -1.513398 4 8 0 -0.782905 0.324093 -1.209763 5 7 0 -2.191445 1.985873 0.816349 6 7 0 1.565467 -1.040962 0.233164 7 7 0 -1.983732 2.729472 -0.291354 8 7 0 -3.807504 3.454269 0.812077 9 7 0 8.668240 0.759150 -1.745502 10 6 0 -1.504159 -0.181152 -0.113052 11 6 0 -0.862871 -1.542495 0.272650 12 6 0 -1.381599 0.814053 1.060324 13 6 0 -2.968663 -0.393862 -0.487144 14 6 0 -0.774668 -2.470207 -0.935776 15 6 0 0.493708 -1.360425 0.886704 16 6 0 -3.929640 -0.773783 0.442630 17 6 0 -3.407238 -0.212302 -1.795935 18 6 0 2.658687 -0.932242 1.061394 19 6 0 -5.260512 -0.969856 0.133251 20 6 0 -4.733916 -0.398496 -2.159669 21 6 0 -3.287264 2.421187 1.450475 22 6 0 2.399401 -1.179312 2.382286 23 6 0 -5.637028 -0.774493 -1.183372 24 6 0 3.956222 -0.572928 0.480102 25 6 0 -2.977923 3.597059 -0.246065 26 6 0 5.120884 -0.526476 1.254038 27 6 0 4.038286 -0.268093 -0.882551 28 6 0 6.333157 -0.183550 0.688094 29 6 0 5.245843 0.075446 -1.460247 30 6 0 6.401980 0.119875 -0.675900 31 6 0 7.652168 0.472713 -1.265719 32 1 0 -1.515927 -1.984390 1.025788 33 1 0 -0.339406 1.116155 1.146258 34 1 0 -1.705982 0.376724 1.999347 35 1 0 -0.102074 -2.047181 -1.677553 36 1 0 -1.756505 -2.606806 -1.385849 37 1 0 -0.393719 -3.443801 -0.632940 38 1 0 -1.027712 1.260005 -1.300211 39 1 0 -2.679613 0.076306 -2.539471 40 1 0 -5.971672 -1.260273 0.890819 41 1 0 -5.066804 -0.256777 -3.176833 42 1 0 -3.654538 1.967356 2.355637 43 1 0 3.074137 -1.158216 3.220542 44 1 0 -3.100060 4.356497 -0.999995 45 1 0 5.085373 -0.764293 2.307560 46 1 0 3.139051 -0.304023 -1.478851 47 1 0 7.227466 -0.151315 1.293104 48 1 0 5.300253 0.309967 -2.513436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433554 0.000000 3 F 8.724414 4.673594 0.000000 4 O 4.518224 4.240076 6.279848 0.000000 5 N 4.941081 3.370237 6.039760 2.975001 0.000000 6 N 2.557699 5.337803 8.666823 3.075754 4.859653 7 N 5.851983 4.488660 6.283563 2.841005 1.350219 8 N 7.008549 4.512201 5.880194 4.799379 2.183541 9 N 9.328327 12.825410 15.687284 9.476309 11.225003 10 C 3.786427 2.865812 5.650542 1.406505 2.456043 11 C 2.829498 3.118850 6.345016 2.384973 3.809213 12 C 3.543180 2.884121 6.361622 2.398289 1.445177 13 C 4.970132 2.361524 4.124132 2.411467 2.822464 14 C 3.954057 4.139949 6.358163 2.807713 4.993381 15 C 1.743189 4.157723 7.805931 2.976998 4.291004 16 C 5.210342 1.351913 3.580603 3.719903 3.282787 17 C 6.197074 3.606222 3.605042 2.741978 3.624108 18 C 2.533413 6.252166 9.921767 4.310579 5.665618 19 C 6.521204 2.334039 2.340068 4.850459 4.315337 20 C 7.351729 4.101246 2.350015 4.127340 4.583236 21 C 5.785857 3.400079 5.780837 4.212658 1.338818 22 C 1.710243 5.996844 10.106201 5.028928 5.791927 23 C 7.462530 3.583495 1.340296 4.976956 4.846705 24 C 3.971303 7.626674 11.067165 5.110735 6.667409 25 C 6.971841 4.997468 6.157333 4.056985 2.084032 26 C 4.692076 8.702171 12.365380 6.453565 7.744264 27 C 4.963277 8.061923 11.001166 4.868433 6.839312 28 C 6.063136 9.975464 13.460106 7.382270 8.797255 29 C 6.277401 9.420218 12.212834 6.039070 8.009112 30 C 6.748278 10.302353 13.394786 7.207586 8.919402 31 C 8.171021 11.690753 14.647376 8.436568 10.174546 32 H 2.788264 2.391652 6.061379 3.296074 4.032763 33 H 3.236362 3.872148 7.397184 2.524854 2.072510 34 H 3.184851 2.297675 6.429432 3.339645 2.055364 35 H 4.387104 4.973708 6.909536 2.511035 5.181751 36 H 4.820566 3.958806 5.425060 3.093392 5.111903 37 H 3.909436 4.666607 7.042107 3.831607 5.900306 38 H 5.131308 4.526887 6.302202 0.971618 2.522100 39 H 6.390607 4.478994 4.486488 2.329598 3.891823 40 H 6.939268 2.573523 2.603334 5.817728 4.983284 41 H 8.299053 5.180616 2.589144 4.749586 5.407650 42 H 5.648268 2.991854 5.848641 4.864017 2.123768 43 H 2.442404 6.800332 11.063272 6.058186 6.587245 44 H 7.925005 5.990693 6.566249 4.655480 3.121625 45 H 4.420936 8.664461 12.603221 6.927686 7.920808 46 H 4.892847 7.454167 10.083425 3.981039 6.239051 47 H 6.759888 10.823928 14.448719 8.405737 9.670096 48 H 7.098054 9.902950 12.329523 6.221300 8.367895 6 7 8 9 10 6 N 0.000000 7 N 5.204624 0.000000 8 N 7.029300 2.251452 0.000000 9 N 7.589789 10.929831 13.017260 0.000000 10 C 3.206515 2.955252 4.401994 10.345373 0.000000 11 C 2.479903 4.452430 5.824903 10.010623 1.553470 12 C 3.579172 2.420419 3.594076 10.434315 1.543458 13 C 4.636369 3.280799 4.147257 11.761395 1.526422 14 C 2.980838 5.377154 6.881315 10.012638 2.539450 15 C 1.295314 4.924712 6.456568 8.845568 2.526196 16 C 5.505584 4.074076 4.245920 12.878058 2.557920 17 C 5.434309 3.597801 4.517265 12.114596 2.540626 18 C 1.375832 6.065487 7.817625 6.845012 4.390073 19 C 6.827081 4.960102 4.705839 14.160837 3.846156 20 C 6.769094 4.564898 4.953111 13.458434 3.829780 21 C 6.084186 2.197318 1.321159 12.486421 3.520831 22 C 2.309396 6.452813 7.903246 7.752071 4.739284 23 C 7.345305 5.140043 5.021096 14.398220 4.310249 24 C 2.448621 6.839886 8.752369 5.378741 5.506458 25 C 6.510245 1.320293 1.352130 12.080362 4.057654 26 C 3.734684 7.966492 9.785590 4.820146 6.773431 27 C 2.820812 6.752749 8.847834 4.820413 5.596283 28 C 4.865489 8.866547 10.774141 3.501954 7.878157 29 C 4.202282 7.789539 9.926882 3.501660 6.887909 30 C 5.056263 8.790793 10.842778 2.586243 7.931863 31 C 6.448705 9.944492 12.022105 1.159586 9.251730 32 H 3.318629 4.916727 5.905591 10.905242 2.132782 33 H 3.019178 2.715388 4.195969 9.467176 2.150701 34 H 3.978896 3.295434 3.911175 11.036060 2.194125 35 H 2.728371 5.317763 7.084802 9.208611 2.809905 36 H 4.013548 5.452102 6.765657 10.960580 2.750907 37 H 3.219034 6.383895 7.831051 10.050955 3.485432 38 H 3.790813 2.022647 4.123566 9.719086 1.926988 39 H 5.191965 3.546487 4.890362 11.396071 2.708411 40 H 7.568954 5.763616 5.188134 15.011837 4.704352 41 H 7.498670 5.171945 5.591878 13.846741 4.699460 42 H 6.387747 3.221642 2.148695 13.043387 3.915947 43 H 3.348770 7.282141 8.627440 7.722167 5.747025 44 H 7.240192 2.096561 2.144317 12.328404 4.891199 45 H 4.095046 8.302589 9.955702 5.620064 7.044241 46 H 2.439311 6.070844 8.223608 5.636787 4.841477 47 H 5.828652 9.780369 11.619044 3.483949 8.844175 48 H 4.828814 7.990500 10.192983 3.483507 7.232085 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524379 0.000000 14 C 1.526015 3.890905 3.053865 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166209 3.065172 1.390071 3.838190 4.484123 17 C 3.538681 3.648950 1.392209 3.573294 4.871563 18 C 3.660041 4.401529 5.861305 4.259337 2.213818 19 C 4.436958 4.368954 2.443201 4.849399 5.816467 20 C 4.712738 4.803817 2.431764 4.633092 6.126479 21 C 4.793301 2.523224 3.432255 5.994420 5.377191 22 C 3.901908 4.474042 6.137318 4.769765 2.429245 23 C 5.049990 5.066194 2.783843 5.155511 6.497265 24 C 4.920036 5.545512 6.994402 5.290151 3.574140 25 C 5.581893 3.464105 3.998206 6.491668 6.157275 26 C 6.148230 6.642050 8.275873 6.582622 4.716053 27 C 5.194221 5.858410 7.019224 5.293078 4.109439 28 C 7.334995 7.787890 9.378127 7.641134 5.960172 29 C 6.552637 7.128941 8.285245 6.557589 5.491146 30 C 7.512742 8.005028 9.386613 7.634156 6.288140 31 C 8.884455 9.334664 10.684530 8.932033 7.696549 32 H 1.090399 2.801877 2.632335 2.152491 2.108865 33 H 2.847038 1.088493 3.444001 4.169689 2.625813 34 H 2.715828 1.085470 2.893234 4.193722 3.015675 35 H 2.153326 4.161708 3.516798 1.086999 2.720663 36 H 2.163783 4.222155 2.678455 1.088682 3.432408 37 H 2.157582 4.687469 3.994211 1.088447 2.727141 38 H 3.217930 2.428217 2.676498 3.756504 3.736840 39 H 3.718750 3.897132 2.125242 3.561655 4.885985 40 H 5.153797 5.039873 3.415774 5.639967 6.466157 41 H 5.587939 5.716722 3.414003 5.323912 6.974932 42 H 4.944825 2.859055 3.758614 6.230491 5.517230 43 H 4.933332 5.330101 7.130681 5.814602 3.485154 44 H 6.436051 4.443752 4.779769 7.212174 7.011277 45 H 6.334671 6.772629 8.533175 6.911545 4.843303 46 H 4.540589 5.304129 6.188353 4.506049 3.702658 47 H 8.272259 8.666149 10.353220 8.624345 6.853511 48 H 7.012702 7.594275 8.542611 6.864623 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619217 6.743745 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081504 2.420999 0.000000 21 C 3.411192 4.181966 6.837485 4.138594 4.803806 22 C 6.632004 7.218705 1.368586 7.986007 8.492540 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888508 7.715630 1.466494 9.231796 9.083904 25 C 4.525961 4.134929 7.348156 5.119649 4.765485 26 C 9.090188 9.062555 2.502832 10.451131 10.430093 27 C 8.093187 7.501548 2.474533 9.380404 8.865639 28 C 10.282686 10.052190 3.768504 11.633542 11.429613 29 C 9.409124 8.664369 3.750664 10.677799 10.015457 30 C 10.430346 9.878542 4.258801 11.741208 11.246264 31 C 11.773296 11.093279 5.685438 13.068108 12.448824 32 H 2.762544 3.831380 4.305309 3.980932 4.797671 33 H 4.117856 4.453414 3.632037 5.440120 5.703949 34 H 2.948167 4.200642 4.652255 4.234416 5.202573 35 H 4.557080 3.782182 4.045581 5.572174 4.940096 36 H 3.380211 2.937131 5.318560 4.155158 3.786873 37 H 4.559449 4.569074 4.300683 5.512996 5.517435 38 H 3.949047 2.841755 4.896189 4.994366 4.150329 39 H 3.343374 1.079620 6.517734 3.859914 2.142392 40 H 2.146494 3.859172 8.638275 1.078888 3.402966 41 H 3.828963 2.159402 8.837536 3.391557 1.079594 42 H 3.353971 4.695490 7.066791 4.018130 5.210595 43 H 7.544367 8.250335 2.210335 8.890064 9.512599 44 H 5.393436 4.647775 8.085991 5.858484 5.159872 45 H 9.205895 9.448164 2.733119 10.573893 10.793904 46 H 7.340242 6.554605 2.660499 8.578745 7.902913 47 H 11.206774 11.074422 4.640828 12.568408 12.452204 48 H 9.752116 8.752598 4.615231 10.962329 10.065367 21 22 23 24 25 21 C 0.000000 22 C 6.794853 0.000000 23 C 4.761398 8.801249 0.000000 24 C 7.897749 2.531738 9.738491 0.000000 25 C 2.087250 7.657517 5.201908 8.123945 0.000000 26 C 8.912029 3.017550 11.033365 1.399133 9.211109 27 C 8.144872 3.765027 9.693226 1.398743 8.035653 28 C 9.995919 4.397302 12.130001 2.417581 10.092665 29 C 9.316046 4.943855 10.919520 2.418359 9.028085 30 C 10.183269 5.202022 12.082845 2.792499 10.012900 31 C 11.438769 6.605202 13.347848 4.219156 11.126548 32 H 4.767295 4.221140 4.829877 5.677536 5.908267 33 H 3.238136 3.781269 6.088228 4.663602 3.880106 34 H 2.642262 4.407046 5.187304 5.938897 4.126775 35 H 6.316352 4.846944 5.700847 4.826869 6.494391 36 H 5.972326 5.788621 4.296141 6.344578 6.424867 37 H 6.863767 4.692655 5.909354 5.329424 7.510092 38 H 3.744355 5.590721 5.039705 5.600782 3.221237 39 H 4.667695 7.183081 3.362910 7.319401 4.212410 40 H 4.590469 8.503287 2.156440 9.960131 5.817964 41 H 5.634735 9.354095 2.137071 9.741054 5.273033 42 H 1.077113 6.822932 4.896181 8.239802 3.143660 43 H 7.510839 1.076284 9.768628 2.937796 8.441412 44 H 3.128142 8.504650 5.726857 8.733901 1.077067 45 H 8.999052 2.718873 11.276373 2.156665 9.516256 46 H 7.570023 4.027604 8.793646 2.139527 7.359047 47 H 10.825992 5.055028 13.115506 3.397024 10.980406 48 H 9.690990 5.882260 11.071099 3.398115 9.190982 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798887 6.118555 8.060098 7.492985 8.367612 33 H 5.703036 5.019602 6.813388 6.250756 7.054015 34 H 6.926568 6.458928 8.164622 7.770934 8.541778 35 H 6.179487 4.575999 7.105041 5.757863 6.928359 36 H 7.654753 6.269170 8.695748 7.498858 8.631320 37 H 6.517846 5.458031 7.591128 6.698820 7.673536 38 H 6.893543 5.307906 7.760129 6.386414 7.542546 39 H 8.694931 6.927783 9.576781 7.998599 9.270930 40 H 11.122732 10.214133 12.353511 11.538816 12.548573 41 H 11.112801 9.389704 12.037531 10.459815 11.744341 42 H 9.189164 8.640754 10.351867 9.866968 10.664753 43 H 2.907818 4.307816 4.240811 5.305469 5.281128 44 H 9.823848 8.506269 10.604115 9.391130 10.408783 45 H 1.080614 3.394026 2.125300 3.863584 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372390 3.318447 0.000000 34 H 9.911854 2.561014 1.772582 0.000000 35 H 8.163808 3.051389 4.246990 4.686942 0.000000 36 H 9.900555 2.502254 4.720188 4.512600 1.770709 37 H 8.970830 2.478025 4.895067 4.821553 1.768282 38 H 8.715581 4.021781 2.545520 3.482430 3.454949 39 H 10.417548 4.279218 4.488035 4.651783 3.449030 40 H 13.901903 4.516218 6.118421 4.701564 6.455070 41 H 12.882421 5.766750 6.551515 6.203974 5.486523 42 H 11.966193 4.685984 3.630046 2.540457 6.708437 43 H 6.613988 5.154434 4.596487 5.166904 5.905075 44 H 11.435243 6.842523 4.767329 5.174756 7.103104 45 H 4.570224 6.834379 5.857724 6.893433 6.666073 46 H 4.584428 5.546681 4.583423 6.002967 3.685508 47 H 2.667837 8.937480 7.673696 8.976865 8.132729 48 H 2.667356 8.015640 6.771193 8.334086 5.953149 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935823 4.793014 0.000000 39 H 3.063016 4.609916 2.380270 0.000000 40 H 4.976344 6.180872 5.966167 4.938723 0.000000 41 H 4.437155 6.202115 4.704955 2.493162 4.286208 42 H 6.206787 6.988930 4.556949 5.337474 4.234666 43 H 6.830252 5.665619 6.565834 8.234528 9.341557 44 H 7.102226 8.264602 3.738050 4.568019 6.585548 45 H 7.990457 6.771023 7.381301 9.192134 11.158467 46 H 5.410907 4.801482 4.454213 5.926754 9.462294 47 H 9.691128 8.522475 8.767273 10.625002 13.251749 48 H 7.718604 7.074486 6.512882 7.983329 11.879010 41 42 43 44 45 41 H 0.000000 42 H 6.127764 0.000000 43 H 10.392975 7.469426 0.000000 44 H 5.467084 4.156406 9.292239 0.000000 45 H 11.550015 9.156978 2.243609 10.206063 0.000000 46 H 8.379823 8.124980 4.776835 7.802323 4.282164 47 H 13.082070 11.137134 4.688178 11.499411 2.448148 48 H 10.403710 10.326814 6.323737 9.446172 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901103 0.0620181 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3308567258 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2910412526 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2315 2229. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 487 433. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000592 -0.000003159 -0.000001976 2 9 0.000000435 -0.000003355 -0.000000766 3 9 0.000000063 0.000000044 -0.000000573 4 8 -0.000000311 0.000001553 0.000000573 5 7 -0.000000610 -0.000001947 0.000002793 6 7 0.000000327 0.000000113 -0.000001345 7 7 -0.000000814 0.000000002 0.000004115 8 7 -0.000000910 -0.000002045 0.000004933 9 7 -0.000000421 0.000004709 0.000000390 10 6 -0.000000033 -0.000000340 0.000000151 11 6 0.000000460 -0.000000622 -0.000001859 12 6 -0.000000145 -0.000001908 0.000001307 13 6 0.000000155 -0.000000161 -0.000000064 14 6 0.000000578 0.000001053 -0.000003018 15 6 0.000000481 -0.000001094 -0.000001763 16 6 0.000000277 -0.000001621 -0.000000616 17 6 -0.000000135 0.000001423 0.000000124 18 6 0.000000433 -0.000000542 -0.000001348 19 6 0.000000056 -0.000001685 -0.000000868 20 6 -0.000000156 0.000001513 0.000000021 21 6 -0.000000406 -0.000002827 0.000003739 22 6 0.000000492 -0.000002623 -0.000001732 23 6 0.000000259 -0.000000044 -0.000000202 24 6 0.000000027 0.000000457 -0.000001072 25 6 -0.000001133 -0.000000627 0.000005060 26 6 0.000000222 -0.000000209 -0.000001104 27 6 -0.000000041 0.000002301 -0.000000425 28 6 0.000000106 0.000000889 -0.000000837 29 6 -0.000000092 0.000003432 -0.000000153 30 6 -0.000000131 0.000002642 -0.000000193 31 6 -0.000000262 0.000003968 0.000000067 32 1 0.000000618 -0.000001829 -0.000002337 33 1 -0.000000246 -0.000001630 0.000001617 34 1 0.000000034 -0.000003161 0.000000806 35 1 0.000000399 0.000002203 -0.000002589 36 1 0.000000566 0.000001324 -0.000003207 37 1 0.000000904 0.000000706 -0.000004430 38 1 -0.000000465 0.000001422 0.000001882 39 1 -0.000000248 0.000002620 0.000000441 40 1 0.000000465 -0.000002877 -0.000001014 41 1 -0.000000236 0.000002787 0.000000250 42 1 -0.000000440 -0.000004221 0.000003126 43 1 0.000000589 -0.000003427 -0.000001671 44 1 -0.000001372 0.000000439 0.000006242 45 1 0.000000386 -0.000001668 -0.000001270 46 1 -0.000000091 0.000002866 -0.000000565 47 1 0.000000113 0.000000307 -0.000000722 48 1 -0.000000341 0.000004850 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006242 RMS 0.000001819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000047 Search for a local minimum. Step number 156 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= 4.14D-11 DEPred=-9.01D-12 R=-4.59D+00 Trust test=-4.59D+00 RLast= 9.23D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-2.92577524D-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= 1.41320465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 -0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 -0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 -0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 -0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 -0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 -0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 -0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 -0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 -0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 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 0.000210 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.083832D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747129 -1.563770 2.599354 2 9 0 -3.557640 -0.956616 1.729433 3 9 0 -6.923130 -0.957279 -1.513399 4 8 0 -0.782903 0.324085 -1.209763 5 7 0 -2.191444 1.985875 0.816337 6 7 0 1.565466 -1.040962 0.233172 7 7 0 -1.983725 2.729470 -0.291369 8 7 0 -3.807500 3.454274 0.812051 9 7 0 8.668230 0.759165 -1.745508 10 6 0 -1.504157 -0.181155 -0.113049 11 6 0 -0.862871 -1.542496 0.272661 12 6 0 -1.381599 0.814056 1.060321 13 6 0 -2.968661 -0.393865 -0.487143 14 6 0 -0.774670 -2.470216 -0.935759 15 6 0 0.493708 -1.360424 0.886714 16 6 0 -3.929639 -0.773780 0.442633 17 6 0 -3.407234 -0.212313 -1.795936 18 6 0 2.658687 -0.932242 1.061400 19 6 0 -5.260512 -0.969853 0.133253 20 6 0 -4.733911 -0.398507 -2.159670 21 6 0 -3.287263 2.421196 1.450457 22 6 0 2.399403 -1.179312 2.382293 23 6 0 -5.637025 -0.774498 -1.183371 24 6 0 3.956220 -0.572928 0.480105 25 6 0 -2.977916 3.597057 -0.246089 26 6 0 5.120894 -0.526532 1.254027 27 6 0 4.038270 -0.268034 -0.882535 28 6 0 6.333166 -0.183602 0.688080 29 6 0 5.245824 0.075510 -1.460233 30 6 0 6.401974 0.119884 -0.675901 31 6 0 7.652159 0.472727 -1.265722 32 1 0 -1.515927 -1.984386 1.025802 33 1 0 -0.339406 1.116158 1.146254 34 1 0 -1.705984 0.376733 1.999346 35 1 0 -0.102080 -2.047193 -1.677541 36 1 0 -1.756508 -2.606821 -1.385828 37 1 0 -0.393718 -3.443807 -0.632918 38 1 0 -1.027708 1.259997 -1.300215 39 1 0 -2.679608 0.076290 -2.539472 40 1 0 -5.971672 -1.260266 0.890822 41 1 0 -5.066799 -0.256795 -3.176835 42 1 0 -3.654541 1.967369 2.355620 43 1 0 3.074140 -1.158212 3.220548 44 1 0 -3.100049 4.356491 -1.000023 45 1 0 5.085395 -0.764401 2.307537 46 1 0 3.139025 -0.303922 -1.478823 47 1 0 7.227484 -0.151411 1.293078 48 1 0 5.300223 0.310078 -2.513412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433559 0.000000 3 F 8.724417 4.673594 0.000000 4 O 4.518226 4.240075 6.279847 0.000000 5 N 4.941088 3.370236 6.039758 2.974998 0.000000 6 N 2.557699 5.337803 8.666821 3.075752 4.859650 7 N 5.851987 4.488661 6.283566 2.841003 1.350219 8 N 7.008557 4.512203 5.880193 4.799375 2.183541 9 N 9.328327 12.825405 15.687274 9.476298 11.224989 10 C 3.786430 2.865811 5.650541 1.406505 2.456042 11 C 2.829498 3.118850 6.345016 2.384974 3.809212 12 C 3.543186 2.884120 6.361622 2.398289 1.445178 13 C 4.970135 2.361524 4.124132 2.411467 2.822462 14 C 3.954054 4.139947 6.358161 2.807715 4.993380 15 C 1.743190 4.157723 7.805931 2.976999 4.291004 16 C 5.210345 1.351913 3.580603 3.719902 3.282785 17 C 6.197076 3.606222 3.605042 2.741977 3.624106 18 C 2.533413 6.252167 9.921766 4.310578 5.665619 19 C 6.521208 2.334039 2.340068 4.850459 4.315335 20 C 7.351731 4.101246 2.350015 4.127339 4.583234 21 C 5.785865 3.400080 5.780836 4.212655 1.338818 22 C 1.710243 5.996848 10.106203 5.028930 5.791935 23 C 7.462532 3.583495 1.340296 4.976955 4.846703 24 C 3.971303 7.626673 11.067161 5.110731 6.667406 25 C 6.971846 4.997470 6.157334 4.056981 2.084033 26 C 4.692077 8.702181 12.365384 6.453575 7.744292 27 C 4.963275 8.061909 11.001152 4.868408 6.839270 28 C 6.063137 9.975470 13.460106 7.382275 8.797275 29 C 6.277399 9.420204 12.212818 6.039046 8.009071 30 C 6.748278 10.302349 13.394778 7.207577 8.919391 31 C 8.171021 11.690748 14.647366 8.436558 10.174533 32 H 2.788263 2.391652 6.061380 3.296075 4.032762 33 H 3.236367 3.872147 7.397183 2.524853 2.072510 34 H 3.184859 2.297674 6.429431 3.339645 2.055364 35 H 4.387105 4.973704 6.909529 2.511035 5.181748 36 H 4.820564 3.958802 5.425058 3.093398 5.111904 37 H 3.909432 4.666608 7.042109 3.831608 5.900306 38 H 5.131310 4.526886 6.302203 0.971618 2.522096 39 H 6.390608 4.478994 4.486488 2.329597 3.891822 40 H 6.939271 2.573522 2.603335 5.817727 4.983282 41 H 8.299055 5.180616 2.589143 4.749585 5.407648 42 H 5.648278 2.991853 5.848636 4.864015 2.123768 43 H 2.442404 6.800336 11.063274 6.058188 6.587252 44 H 7.925011 5.990695 6.566251 4.655476 3.121626 45 H 4.420938 8.664480 12.603231 6.927706 7.920863 46 H 4.892843 7.454143 10.083404 3.980993 6.238976 47 H 6.759890 10.823940 14.448724 8.405749 9.670134 48 H 7.098052 9.902929 12.329501 6.221264 8.367831 6 7 8 9 10 6 N 0.000000 7 N 5.204619 0.000000 8 N 7.029297 2.251451 0.000000 9 N 7.589787 10.929810 13.017240 0.000000 10 C 3.206513 2.955253 4.401993 10.345365 0.000000 11 C 2.479903 4.452430 5.824903 10.010621 1.553470 12 C 3.579170 2.420420 3.594077 10.434306 1.543458 13 C 4.636367 3.280800 4.147256 11.761385 1.526421 14 C 2.980840 5.377154 6.881314 10.012639 2.539449 15 C 1.295314 4.924712 6.456569 8.845566 2.526196 16 C 5.505583 4.074077 4.245919 12.878050 2.557919 17 C 5.434306 3.597803 4.517264 12.114584 2.540626 18 C 1.375832 6.065485 7.817626 6.845012 4.390073 19 C 6.827080 4.960104 4.705839 14.160829 3.846155 20 C 6.769091 4.564900 4.953109 13.458422 3.829779 21 C 6.084185 2.197318 1.321159 12.486406 3.520831 22 C 2.309396 6.452818 7.903254 7.752072 4.739286 23 C 7.345303 5.140045 5.021095 14.398209 4.310248 24 C 2.448619 6.839879 8.752365 5.378741 5.506455 25 C 6.510241 1.320293 1.352130 12.080339 4.057653 26 C 3.734682 7.966518 9.785621 4.820146 6.773440 27 C 2.820812 6.752698 8.847785 4.820413 5.596263 28 C 4.865487 8.866565 10.774164 3.501954 7.878162 29 C 4.202281 7.789488 9.926832 3.501660 6.887890 30 C 5.056262 8.790776 10.842763 2.586243 7.931856 31 C 6.448703 9.944472 12.022086 1.159586 9.251722 32 H 3.318629 4.916727 5.905592 10.905241 2.132783 33 H 3.019176 2.715386 4.195969 9.467166 2.150700 34 H 3.978896 3.295434 3.911176 11.036054 2.194125 35 H 2.728376 5.317760 7.084797 9.208615 2.809903 36 H 4.013550 5.452107 6.765657 10.960583 2.750909 37 H 3.219033 6.383895 7.831051 10.050956 3.485432 38 H 3.790810 2.022644 4.123562 9.719070 1.926988 39 H 5.191962 3.546489 4.890361 11.396057 2.708411 40 H 7.568953 5.763617 5.188134 15.011830 4.704351 41 H 7.498667 5.171947 5.591877 13.846728 4.699459 42 H 6.387748 3.221642 2.148695 13.043377 3.915946 43 H 3.348770 7.282144 8.627448 7.722168 5.747027 44 H 7.240187 2.096561 2.144317 12.328377 4.891199 45 H 4.095042 8.302644 9.955766 5.620065 7.044261 46 H 2.439312 6.070756 8.223524 5.636788 4.841441 47 H 5.828649 9.780405 11.619089 3.483948 8.844187 48 H 4.828813 7.990421 10.192904 3.483507 7.232057 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053864 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166209 3.065171 1.390071 3.838188 4.484123 17 C 3.538681 3.648950 1.392209 3.573293 4.871562 18 C 3.660040 4.401531 5.861304 4.259337 2.213818 19 C 4.436958 4.368953 2.443202 4.849397 5.816468 20 C 4.712737 4.803816 2.431764 4.633090 6.126479 21 C 4.793301 2.523224 3.432254 5.994419 5.377192 22 C 3.901907 4.474048 6.137320 4.769763 2.429245 23 C 5.049990 5.066193 2.783843 5.155508 6.497265 24 C 4.920035 5.545511 6.994399 5.290151 3.574139 25 C 5.581892 3.464106 3.998206 6.491667 6.157275 26 C 6.148228 6.642072 8.275879 6.582610 4.716052 27 C 5.194220 5.858377 7.019206 5.293093 4.109438 28 C 7.334992 7.787906 9.378131 7.641125 5.960170 29 C 6.552635 7.128911 8.285227 6.557602 5.491145 30 C 7.512739 8.005020 9.386606 7.634158 6.288138 31 C 8.884453 9.334654 10.684521 8.932035 7.696548 32 H 1.090399 2.801876 2.632336 2.152491 2.108864 33 H 2.847038 1.088493 3.444000 4.169690 2.625814 34 H 2.715828 1.085470 2.893234 4.193722 3.015677 35 H 2.153325 4.161706 3.516792 1.086999 2.720665 36 H 2.163783 4.222156 2.678456 1.088682 3.432408 37 H 2.157582 4.687468 3.994212 1.088447 2.727139 38 H 3.217931 2.428215 2.676499 3.756507 3.736839 39 H 3.718749 3.897132 2.125242 3.561654 4.885984 40 H 5.153796 5.039872 3.415773 5.639965 6.466157 41 H 5.587939 5.716722 3.414003 5.323911 6.974931 42 H 4.944825 2.859055 3.758611 6.230489 5.517233 43 H 4.933333 5.330106 7.130683 5.814601 3.485154 44 H 6.436050 4.443753 4.779770 7.212174 7.011276 45 H 6.334668 6.772671 8.533191 6.911522 4.843301 46 H 4.540588 5.304071 6.188323 4.506080 3.702656 47 H 8.272256 8.666177 10.353229 8.624329 6.853509 48 H 7.012700 7.594228 8.542584 6.864645 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619217 6.743743 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081502 2.420999 0.000000 21 C 3.411191 4.181965 6.837488 4.138593 4.803804 22 C 6.632007 7.218706 1.368586 7.986010 8.492541 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888506 7.715625 1.466493 9.231793 9.083899 25 C 4.525962 4.134929 7.348155 5.119650 4.765485 26 C 9.090195 9.062559 2.502832 10.451137 10.430096 27 C 8.093172 7.501529 2.474532 9.380390 8.865622 28 C 10.282690 10.052191 3.768504 11.633546 11.429613 29 C 9.409108 8.664350 3.750663 10.677784 10.015439 30 C 10.430340 9.878532 4.258800 11.741202 11.246254 31 C 11.773288 11.093268 5.685438 13.068101 12.448813 32 H 2.762546 3.831382 4.305308 3.980934 4.797672 33 H 4.117854 4.453413 3.632039 5.440119 5.703948 34 H 2.948166 4.200642 4.652259 4.234415 5.202572 35 H 4.557075 3.782175 4.045584 5.572168 4.940089 36 H 3.380209 2.937134 5.318561 4.155155 3.786874 37 H 4.559451 4.569074 4.300680 5.512998 5.517436 38 H 3.949047 2.841757 4.896187 4.994366 4.150330 39 H 3.343374 1.079620 6.517731 3.859915 2.142392 40 H 2.146494 3.859172 8.638275 1.078888 3.402966 41 H 3.828962 2.159402 8.837534 3.391557 1.079593 42 H 3.353967 4.695486 7.066796 4.018125 5.210590 43 H 7.544371 8.250336 2.210335 8.890067 9.512600 44 H 5.393437 4.647775 8.085989 5.858486 5.159874 45 H 9.205911 9.448176 2.733118 10.573907 10.793914 46 H 7.340216 6.554575 2.660498 8.578722 7.902887 47 H 11.206784 11.074428 4.640827 12.568417 12.452209 48 H 9.752093 8.752570 4.615230 10.962307 10.065341 21 22 23 24 25 21 C 0.000000 22 C 6.794862 0.000000 23 C 4.761396 8.801250 0.000000 24 C 7.897747 2.531739 9.738488 0.000000 25 C 2.087250 7.657523 5.201909 8.123938 0.000000 26 C 8.912059 3.017552 11.033369 1.399133 9.211138 27 C 8.144829 3.765025 9.693211 1.398743 8.035599 28 C 9.995941 4.397304 12.130002 2.417581 10.092685 29 C 9.316004 4.943854 10.919504 2.418359 9.028031 30 C 10.183258 5.202022 12.082837 2.792499 10.012882 31 C 11.438756 6.605202 13.347838 4.219156 11.126527 32 H 4.767296 4.221140 4.829878 5.677535 5.908267 33 H 3.238136 3.781276 6.088227 4.663600 3.880105 34 H 2.642262 4.407054 5.187303 5.938897 4.126775 35 H 6.316349 4.846946 5.700840 4.826872 6.494386 36 H 5.972326 5.788619 4.296139 6.344579 6.424869 37 H 6.863768 4.692649 5.909355 5.329421 7.510092 38 H 3.744351 5.590723 5.039705 5.600776 3.221233 39 H 4.667694 7.183082 3.362910 7.319396 4.212409 40 H 4.590468 8.503289 2.156441 9.960128 5.817965 41 H 5.634733 9.354096 2.137071 9.741049 5.273033 42 H 1.077113 6.822943 4.896176 8.239803 3.143660 43 H 7.510848 1.076284 9.768630 2.937797 8.441418 44 H 3.128142 8.504655 5.726860 8.733893 1.077067 45 H 8.999112 2.718877 11.276384 2.156665 9.516317 46 H 7.569949 4.027601 8.793622 2.139527 7.358956 47 H 10.826033 5.055031 13.115511 3.397024 10.980448 48 H 9.690923 5.882258 11.071076 3.398115 9.190896 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798884 6.118556 8.060095 7.492985 8.367610 33 H 5.703063 5.019564 6.813407 6.250721 7.054007 34 H 6.926590 6.458902 8.164638 7.770910 8.541773 35 H 6.179479 4.576018 7.105034 5.757879 6.928363 36 H 7.654743 6.269185 8.695740 7.498872 8.631323 37 H 6.517821 5.458054 7.591108 6.698841 7.673536 38 H 6.893558 5.307868 7.760138 6.386378 7.542533 39 H 8.694933 6.927762 9.576780 7.998577 9.270919 40 H 11.122738 10.214120 12.353515 11.538802 12.548567 41 H 11.112803 9.389687 12.037529 10.459797 11.744331 42 H 9.189196 8.640719 10.351891 9.866933 10.664746 43 H 2.907822 4.307813 4.240815 5.305468 5.281129 44 H 9.823877 8.506212 10.604135 9.391070 10.408763 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079579 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764338 0.000000 33 H 8.372380 3.318445 0.000000 34 H 9.911848 2.561013 1.772583 0.000000 35 H 8.163812 3.051389 4.246991 4.686942 0.000000 36 H 9.900558 2.502252 4.720189 4.512599 1.770709 37 H 8.970831 2.478027 4.895067 4.821554 1.768282 38 H 8.715565 4.021782 2.545517 3.482429 3.454948 39 H 10.417534 4.279219 4.488034 4.651783 3.449023 40 H 13.901896 4.516218 6.118419 4.701562 6.455064 41 H 12.882409 5.766751 6.551515 6.203973 5.486515 42 H 11.966184 4.685984 3.630048 2.540459 6.708433 43 H 6.613989 5.154434 4.596493 5.166911 5.905077 44 H 11.435218 6.842524 4.767328 5.174757 7.103100 45 H 4.570224 6.834373 5.857776 6.893474 6.666055 46 H 4.584428 5.546683 4.583354 6.002921 3.685545 47 H 2.667837 8.937476 7.673729 8.976893 8.132716 48 H 2.667356 8.015641 6.771140 8.334048 5.953174 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935830 4.793015 0.000000 39 H 3.063020 4.609916 2.380272 0.000000 40 H 4.976339 6.180874 5.966166 4.938723 0.000000 41 H 4.437156 6.202116 4.704957 2.493162 4.286208 42 H 6.206785 6.988931 4.556946 5.337472 4.234661 43 H 6.830251 5.665614 6.565835 8.234528 9.341560 44 H 7.102230 8.264602 3.738046 4.568019 6.585550 45 H 7.990437 6.770979 7.381333 9.192145 11.158480 46 H 5.410936 4.801531 4.454144 5.926721 9.462272 47 H 9.691114 8.522444 8.767294 10.625007 13.251758 48 H 7.718626 7.074522 6.512826 7.983298 11.878990 41 42 43 44 45 41 H 0.000000 42 H 6.127760 0.000000 43 H 10.392976 7.469438 0.000000 44 H 5.467086 4.156406 9.292243 0.000000 45 H 11.550023 9.157038 2.243618 10.206125 0.000000 46 H 8.379798 8.124916 4.776831 7.802227 4.282163 47 H 13.082073 11.137177 4.688183 11.499454 2.448149 48 H 10.403683 10.326756 6.323734 9.446078 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901099 0.0620183 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3312914822 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2914760028 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2781. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3633 238. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2781. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3633 238. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000699 -0.000003366 -0.000002057 2 9 0.000000355 -0.000003278 -0.000000893 3 9 0.000000169 0.000000048 -0.000000481 4 8 -0.000000138 0.000001193 0.000000697 5 7 -0.000000406 -0.000001439 0.000003143 6 7 0.000000257 0.000000140 -0.000001446 7 7 -0.000000851 -0.000000382 0.000003741 8 7 -0.000000965 -0.000002296 0.000005214 9 7 -0.000000369 0.000004850 0.000000356 10 6 0.000000073 -0.000000220 -0.000000118 11 6 0.000000400 -0.000000596 -0.000001825 12 6 -0.000000187 -0.000001697 0.000001372 13 6 -0.000000072 -0.000000238 -0.000000200 14 6 0.000000604 0.000000977 -0.000003167 15 6 0.000000392 -0.000000994 -0.000001679 16 6 0.000000167 -0.000001811 -0.000000471 17 6 -0.000000123 0.000001415 0.000000170 18 6 0.000000219 -0.000000796 -0.000001350 19 6 0.000000483 -0.000001664 -0.000000508 20 6 -0.000000061 0.000001539 0.000000023 21 6 -0.000000796 -0.000002937 0.000003564 22 6 0.000000543 -0.000002366 -0.000001566 23 6 -0.000000099 -0.000000011 -0.000000622 24 6 0.000000337 0.000000496 -0.000000887 25 6 -0.000000978 -0.000000421 0.000005322 26 6 0.000000240 -0.000000243 -0.000000939 27 6 -0.000000015 0.000002328 -0.000000753 28 6 0.000000066 0.000000853 -0.000000495 29 6 -0.000000276 0.000003418 -0.000000311 30 6 -0.000000114 0.000002782 -0.000000369 31 6 -0.000000290 0.000003712 0.000000107 32 1 0.000000636 -0.000001772 -0.000002422 33 1 -0.000000240 -0.000001628 0.000001683 34 1 0.000000051 -0.000003146 0.000000759 35 1 0.000000412 0.000002195 -0.000002583 36 1 0.000000613 0.000001359 -0.000003159 37 1 0.000000880 0.000000745 -0.000004407 38 1 -0.000000541 0.000001445 0.000001923 39 1 -0.000000299 0.000002610 0.000000501 40 1 0.000000347 -0.000002895 -0.000001023 41 1 -0.000000235 0.000002787 0.000000225 42 1 -0.000000311 -0.000004134 0.000003024 43 1 0.000000585 -0.000003417 -0.000001694 44 1 -0.000001328 0.000000453 0.000006168 45 1 0.000000402 -0.000001608 -0.000001405 46 1 -0.000000050 0.000002840 -0.000000535 47 1 0.000000149 0.000000334 -0.000000697 48 1 -0.000000336 0.000004836 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006168 RMS 0.000001818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000050 Search for a local minimum. Step number 157 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= 3.87D-11 DEPred=-1.08D-11 R=-3.57D+00 Trust test=-3.57D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-3.17099763D-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= 1.41320464D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002979 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 -0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 -0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 -0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 -0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 0.00000 0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 -0.00000 0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 0.00000 0.00000 0.00000 0.00000 2.64378 R48 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69599 -0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 0.00000 0.00000 0.00000 0.00000 1.56033 A2 1.86440 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00559 D85 0.00358 0.00000 0.00000 0.00000 0.00000 0.00358 D86 -3.13963 0.00000 0.00000 -0.00001 -0.00001 -3.13963 D87 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D88 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D89 -3.07207 -0.00000 0.00000 -0.00005 -0.00005 -3.07212 D90 0.06922 -0.00000 0.00000 -0.00005 -0.00005 0.06917 D91 0.07135 -0.00000 0.00000 -0.00005 -0.00005 0.07130 D92 -3.07055 -0.00000 0.00000 -0.00005 -0.00005 -3.07060 D93 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D94 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D95 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D96 3.13806 -0.00000 0.00000 -0.00000 -0.00000 3.13806 D97 3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13968 D98 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D99 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D100 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13968 0.00000 0.00000 -0.00000 -0.00000 -3.13968 D102 0.00714 -0.00000 0.00000 -0.00001 -0.00001 0.00713 D103 0.00222 0.00000 0.00000 -0.00000 -0.00000 0.00222 D104 -3.13415 -0.00000 0.00000 -0.00001 -0.00001 -3.13416 D105 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D106 0.00050 -0.00000 0.00000 0.00000 0.00000 0.00050 D107 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D108 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D109 -0.00167 -0.00000 0.00000 0.00000 0.00000 -0.00166 D110 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D111 3.13478 -0.00000 0.00000 0.00000 0.00000 3.13478 D112 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D113 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D114 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D115 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13902 0.00000 0.00000 0.00000 0.00000 3.13903 D120 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D121 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.019956D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563774 2.599345 2 9 0 -3.557639 -0.956625 1.729430 3 9 0 -6.923133 -0.957273 -1.513398 4 8 0 -0.782905 0.324092 -1.209763 5 7 0 -2.191445 1.985873 0.816349 6 7 0 1.565467 -1.040962 0.233164 7 7 0 -1.983732 2.729472 -0.291355 8 7 0 -3.807504 3.454269 0.812076 9 7 0 8.668239 0.759151 -1.745502 10 6 0 -1.504158 -0.181152 -0.113052 11 6 0 -0.862871 -1.542495 0.272651 12 6 0 -1.381599 0.814053 1.060324 13 6 0 -2.968663 -0.393862 -0.487144 14 6 0 -0.774668 -2.470208 -0.935775 15 6 0 0.493708 -1.360425 0.886705 16 6 0 -3.929640 -0.773783 0.442630 17 6 0 -3.407238 -0.212303 -1.795935 18 6 0 2.658687 -0.932242 1.061394 19 6 0 -5.260512 -0.969855 0.133251 20 6 0 -4.733915 -0.398496 -2.159669 21 6 0 -3.287264 2.421188 1.450474 22 6 0 2.399401 -1.179312 2.382286 23 6 0 -5.637028 -0.774493 -1.183372 24 6 0 3.956222 -0.572928 0.480102 25 6 0 -2.977923 3.597059 -0.246066 26 6 0 5.120884 -0.526479 1.254038 27 6 0 4.038285 -0.268090 -0.882551 28 6 0 6.333158 -0.183553 0.688093 29 6 0 5.245842 0.075449 -1.460246 30 6 0 6.401980 0.119875 -0.675900 31 6 0 7.652168 0.472714 -1.265719 32 1 0 -1.515927 -1.984390 1.025789 33 1 0 -0.339406 1.116155 1.146258 34 1 0 -1.705982 0.376724 1.999347 35 1 0 -0.102074 -2.047182 -1.677552 36 1 0 -1.756505 -2.606807 -1.385848 37 1 0 -0.393720 -3.443801 -0.632938 38 1 0 -1.027712 1.260004 -1.300212 39 1 0 -2.679613 0.076305 -2.539471 40 1 0 -5.971672 -1.260272 0.890819 41 1 0 -5.066804 -0.256779 -3.176834 42 1 0 -3.654537 1.967356 2.355637 43 1 0 3.074137 -1.158216 3.220542 44 1 0 -3.100060 4.356496 -0.999996 45 1 0 5.085374 -0.764299 2.307559 46 1 0 3.139049 -0.304018 -1.478850 47 1 0 7.227467 -0.151320 1.293103 48 1 0 5.300251 0.309973 -2.513434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433555 0.000000 3 F 8.724415 4.673594 0.000000 4 O 4.518224 4.240076 6.279848 0.000000 5 N 4.941082 3.370237 6.039760 2.975001 0.000000 6 N 2.557699 5.337803 8.666823 3.075754 4.859653 7 N 5.851984 4.488660 6.283563 2.841005 1.350219 8 N 7.008550 4.512201 5.880194 4.799379 2.183541 9 N 9.328327 12.825410 15.687284 9.476308 11.225002 10 C 3.786427 2.865812 5.650542 1.406505 2.456043 11 C 2.829498 3.118850 6.345016 2.384973 3.809213 12 C 3.543181 2.884121 6.361623 2.398289 1.445177 13 C 4.970132 2.361524 4.124132 2.411467 2.822464 14 C 3.954056 4.139949 6.358163 2.807712 4.993381 15 C 1.743189 4.157723 7.805931 2.976998 4.291004 16 C 5.210342 1.351913 3.580603 3.719903 3.282787 17 C 6.197074 3.606222 3.605042 2.741978 3.624108 18 C 2.533413 6.252166 9.921767 4.310578 5.665618 19 C 6.521204 2.334039 2.340068 4.850459 4.315337 20 C 7.351730 4.101246 2.350015 4.127340 4.583237 21 C 5.785858 3.400078 5.780837 4.212658 1.338818 22 C 1.710243 5.996844 10.106201 5.028928 5.791928 23 C 7.462530 3.583495 1.340296 4.976956 4.846705 24 C 3.971303 7.626674 11.067164 5.110735 6.667408 25 C 6.971841 4.997468 6.157333 4.056985 2.084032 26 C 4.692076 8.702172 12.365381 6.453566 7.744265 27 C 4.963276 8.061923 11.001165 4.868431 6.839309 28 C 6.063136 9.975464 13.460106 7.382270 8.797256 29 C 6.277400 9.420217 12.212833 6.039069 8.009110 30 C 6.748278 10.302353 13.394786 7.207585 8.919401 31 C 8.171021 11.690753 14.647375 8.436568 10.174545 32 H 2.788264 2.391652 6.061379 3.296074 4.032763 33 H 3.236362 3.872148 7.397184 2.524854 2.072510 34 H 3.184852 2.297675 6.429432 3.339645 2.055364 35 H 4.387103 4.973708 6.909536 2.511035 5.181751 36 H 4.820566 3.958806 5.425060 3.093392 5.111903 37 H 3.909436 4.666607 7.042107 3.831607 5.900306 38 H 5.131309 4.526886 6.302202 0.971618 2.522100 39 H 6.390607 4.478994 4.486488 2.329597 3.891823 40 H 6.939268 2.573523 2.603334 5.817728 4.983284 41 H 8.299053 5.180616 2.589144 4.749586 5.407650 42 H 5.648268 2.991854 5.848642 4.864018 2.123768 43 H 2.442404 6.800332 11.063272 6.058186 6.587246 44 H 7.925006 5.990693 6.566248 4.655480 3.121625 45 H 4.420936 8.664462 12.603221 6.927687 7.920811 46 H 4.892846 7.454166 10.083424 3.981037 6.239047 47 H 6.759889 10.823928 14.448720 8.405737 9.670098 48 H 7.098054 9.902949 12.329522 6.221298 8.367892 6 7 8 9 10 6 N 0.000000 7 N 5.204623 0.000000 8 N 7.029300 2.251452 0.000000 9 N 7.589789 10.929830 13.017259 0.000000 10 C 3.206515 2.955252 4.401994 10.345373 0.000000 11 C 2.479903 4.452430 5.824903 10.010623 1.553470 12 C 3.579172 2.420419 3.594076 10.434314 1.543458 13 C 4.636369 3.280798 4.147257 11.761394 1.526422 14 C 2.980838 5.377154 6.881315 10.012638 2.539450 15 C 1.295314 4.924712 6.456568 8.845568 2.526196 16 C 5.505584 4.074075 4.245920 12.878057 2.557920 17 C 5.434309 3.597801 4.517266 12.114595 2.540626 18 C 1.375832 6.065487 7.817625 6.845012 4.390073 19 C 6.827081 4.960101 4.705838 14.160837 3.846156 20 C 6.769094 4.564898 4.953111 13.458433 3.829780 21 C 6.084186 2.197318 1.321159 12.486420 3.520831 22 C 2.309396 6.452814 7.903247 7.752071 4.739284 23 C 7.345305 5.140043 5.021096 14.398219 4.310249 24 C 2.448621 6.839886 8.752369 5.378741 5.506457 25 C 6.510245 1.320293 1.352131 12.080361 4.057654 26 C 3.734684 7.966494 9.785591 4.820146 6.773431 27 C 2.820812 6.752746 8.847832 4.820413 5.596282 28 C 4.865489 8.866549 10.774142 3.501954 7.878157 29 C 4.202281 7.789536 9.926879 3.501660 6.887908 30 C 5.056263 8.790793 10.842777 2.586243 7.931862 31 C 6.448705 9.944491 12.022104 1.159586 9.251729 32 H 3.318629 4.916727 5.905591 10.905242 2.132782 33 H 3.019177 2.715388 4.195969 9.467175 2.150701 34 H 3.978896 3.295434 3.911175 11.036059 2.194125 35 H 2.728371 5.317763 7.084802 9.208611 2.809905 36 H 4.013548 5.452102 6.765657 10.960579 2.750907 37 H 3.219034 6.383895 7.831051 10.050955 3.485432 38 H 3.790813 2.022647 4.123566 9.719085 1.926988 39 H 5.191965 3.546487 4.890363 11.396070 2.708411 40 H 7.568954 5.763615 5.188133 15.011837 4.704352 41 H 7.498670 5.171944 5.591879 13.846741 4.699460 42 H 6.387747 3.221642 2.148695 13.043386 3.915947 43 H 3.348770 7.282142 8.627440 7.722167 5.747025 44 H 7.240192 2.096561 2.144317 12.328403 4.891199 45 H 4.095046 8.302593 9.955705 5.620064 7.044242 46 H 2.439311 6.070839 8.223604 5.636787 4.841475 47 H 5.828652 9.780371 11.619047 3.483949 8.844176 48 H 4.828814 7.990496 10.192979 3.483507 7.232084 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524379 0.000000 14 C 1.526015 3.890905 3.053865 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166210 3.065172 1.390071 3.838190 4.484123 17 C 3.538681 3.648950 1.392209 3.573294 4.871563 18 C 3.660040 4.401529 5.861304 4.259337 2.213818 19 C 4.436958 4.368954 2.443201 4.849399 5.816467 20 C 4.712738 4.803817 2.431764 4.633092 6.126479 21 C 4.793301 2.523224 3.432255 5.994420 5.377191 22 C 3.901908 4.474042 6.137318 4.769765 2.429245 23 C 5.049990 5.066194 2.783843 5.155511 6.497265 24 C 4.920036 5.545512 6.994402 5.290151 3.574140 25 C 5.581893 3.464105 3.998206 6.491668 6.157275 26 C 6.148230 6.642051 8.275873 6.582621 4.716053 27 C 5.194221 5.858408 7.019223 5.293078 4.109439 28 C 7.334994 7.787891 9.378128 7.641134 5.960171 29 C 6.552636 7.128939 8.285244 6.557589 5.491146 30 C 7.512741 8.005027 9.386613 7.634156 6.288139 31 C 8.884455 9.334663 10.684530 8.932033 7.696549 32 H 1.090399 2.801877 2.632335 2.152491 2.108865 33 H 2.847038 1.088493 3.444001 4.169689 2.625813 34 H 2.715827 1.085470 2.893234 4.193722 3.015675 35 H 2.153326 4.161708 3.516798 1.086999 2.720663 36 H 2.163783 4.222155 2.678455 1.088682 3.432408 37 H 2.157582 4.687469 3.994210 1.088447 2.727141 38 H 3.217930 2.428217 2.676498 3.756504 3.736840 39 H 3.718749 3.897132 2.125242 3.561655 4.885985 40 H 5.153797 5.039873 3.415774 5.639968 6.466157 41 H 5.587939 5.716723 3.414003 5.323912 6.974932 42 H 4.944825 2.859055 3.758614 6.230491 5.517230 43 H 4.933333 5.330101 7.130681 5.814602 3.485154 44 H 6.436051 4.443752 4.779769 7.212174 7.011277 45 H 6.334671 6.772631 8.533176 6.911543 4.843303 46 H 4.540589 5.304125 6.188352 4.506051 3.702658 47 H 8.272259 8.666150 10.353220 8.624344 6.853510 48 H 7.012702 7.594272 8.542610 6.864624 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619217 6.743745 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081504 2.420999 0.000000 21 C 3.411192 4.181966 6.837485 4.138594 4.803806 22 C 6.632004 7.218705 1.368586 7.986007 8.492540 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888508 7.715629 1.466494 9.231795 9.083903 25 C 4.525961 4.134930 7.348156 5.119648 4.765485 26 C 9.090188 9.062555 2.502832 10.451131 10.430093 27 C 8.093186 7.501547 2.474533 9.380403 8.865638 28 C 10.282686 10.052190 3.768504 11.633542 11.429613 29 C 9.409123 8.664368 3.750664 10.677798 10.015456 30 C 10.430345 9.878541 4.258801 11.741208 11.246264 31 C 11.773295 11.093279 5.685438 13.068108 12.448824 32 H 2.762544 3.831380 4.305309 3.980933 4.797671 33 H 4.117856 4.453414 3.632037 5.440120 5.703949 34 H 2.948167 4.200642 4.652255 4.234416 5.202573 35 H 4.557080 3.782182 4.045580 5.572174 4.940097 36 H 3.380211 2.937131 5.318560 4.155159 3.786873 37 H 4.559449 4.569074 4.300683 5.512996 5.517435 38 H 3.949047 2.841755 4.896189 4.994365 4.150329 39 H 3.343374 1.079620 6.517733 3.859914 2.142392 40 H 2.146495 3.859172 8.638275 1.078888 3.402966 41 H 3.828963 2.159402 8.837536 3.391557 1.079594 42 H 3.353971 4.695490 7.066791 4.018130 5.210596 43 H 7.544367 8.250335 2.210335 8.890064 9.512599 44 H 5.393435 4.647775 8.085991 5.858484 5.159872 45 H 9.205896 9.448165 2.733119 10.573894 10.793905 46 H 7.340240 6.554604 2.660498 8.578744 7.902912 47 H 11.206775 11.074422 4.640828 12.568409 12.452205 48 H 9.752115 8.752597 4.615231 10.962328 10.065365 21 22 23 24 25 21 C 0.000000 22 C 6.794853 0.000000 23 C 4.761398 8.801249 0.000000 24 C 7.897749 2.531738 9.738491 0.000000 25 C 2.087250 7.657517 5.201908 8.123945 0.000000 26 C 8.912030 3.017550 11.033365 1.399133 9.211110 27 C 8.144869 3.765027 9.693226 1.398743 8.035650 28 C 9.995920 4.397302 12.130001 2.417581 10.092666 29 C 9.316044 4.943855 10.919520 2.418359 9.028082 30 C 10.183268 5.202022 12.082844 2.792499 10.012899 31 C 11.438768 6.605202 13.347847 4.219156 11.126547 32 H 4.767295 4.221141 4.829877 5.677536 5.908266 33 H 3.238136 3.781270 6.088228 4.663602 3.880106 34 H 2.642261 4.407046 5.187304 5.938897 4.126775 35 H 6.316353 4.846944 5.700847 4.826869 6.494391 36 H 5.972326 5.788620 4.296141 6.344578 6.424867 37 H 6.863767 4.692655 5.909354 5.329424 7.510092 38 H 3.744355 5.590721 5.039704 5.600782 3.221237 39 H 4.667695 7.183081 3.362910 7.319401 4.212410 40 H 4.590469 8.503287 2.156440 9.960130 5.817964 41 H 5.634735 9.354095 2.137071 9.741053 5.273033 42 H 1.077113 6.822932 4.896181 8.239801 3.143660 43 H 7.510839 1.076284 9.768628 2.937796 8.441413 44 H 3.128142 8.504651 5.726857 8.733901 1.077067 45 H 8.999055 2.718873 11.276373 2.156665 9.516260 46 H 7.570019 4.027604 8.793644 2.139527 7.359042 47 H 10.825993 5.055029 13.115506 3.397024 10.980409 48 H 9.690987 5.882260 11.071098 3.398115 9.190978 26 27 28 29 30 26 C 0.000000 27 C 2.409107 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798887 6.118555 8.060098 7.492985 8.367612 33 H 5.703037 5.019599 6.813388 6.250754 7.054014 34 H 6.926569 6.458926 8.164622 7.770933 8.541777 35 H 6.179486 4.576000 7.105040 5.757863 6.928359 36 H 7.654753 6.269170 8.695747 7.498859 8.631320 37 H 6.517845 5.458032 7.591128 6.698822 7.673537 38 H 6.893544 5.307904 7.760130 6.386412 7.542545 39 H 8.694931 6.927782 9.576781 7.998598 9.270929 40 H 11.122732 10.214133 12.353511 11.538815 12.548572 41 H 11.112801 9.389703 12.037531 10.459814 11.744341 42 H 9.189165 8.640752 10.351867 9.866966 10.664752 43 H 2.907818 4.307816 4.240811 5.305469 5.281128 44 H 9.823850 8.506266 10.604116 9.391127 10.408783 45 H 1.080614 3.394026 2.125300 3.863584 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372389 3.318447 0.000000 34 H 9.911853 2.561014 1.772582 0.000000 35 H 8.163807 3.051389 4.246990 4.686942 0.000000 36 H 9.900555 2.502254 4.720188 4.512600 1.770709 37 H 8.970831 2.478025 4.895067 4.821553 1.768282 38 H 8.715580 4.021781 2.545520 3.482430 3.454949 39 H 10.417547 4.279218 4.488035 4.651783 3.449030 40 H 13.901903 4.516218 6.118421 4.701564 6.455070 41 H 12.882421 5.766750 6.551515 6.203974 5.486523 42 H 11.966192 4.685984 3.630046 2.540457 6.708437 43 H 6.613988 5.154435 4.596488 5.166904 5.905074 44 H 11.435242 6.842523 4.767329 5.174756 7.103105 45 H 4.570224 6.834378 5.857727 6.893434 6.666072 46 H 4.584428 5.546681 4.583419 6.002965 3.685510 47 H 2.667837 8.937480 7.673697 8.976866 8.132728 48 H 2.667356 8.015640 6.771190 8.334084 5.953150 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935822 4.793014 0.000000 39 H 3.063016 4.609916 2.380270 0.000000 40 H 4.976344 6.180872 5.966167 4.938722 0.000000 41 H 4.437155 6.202115 4.704955 2.493162 4.286208 42 H 6.206787 6.988930 4.556949 5.337475 4.234666 43 H 6.830252 5.665619 6.565834 8.234528 9.341557 44 H 7.102226 8.264602 3.738050 4.568019 6.585547 45 H 7.990456 6.771021 7.381303 9.192135 11.158467 46 H 5.410909 4.801485 4.454209 5.926753 9.462293 47 H 9.691127 8.522473 8.767274 10.625003 13.251750 48 H 7.718605 7.074489 6.512879 7.983328 11.879009 41 42 43 44 45 41 H 0.000000 42 H 6.127765 0.000000 43 H 10.392975 7.469426 0.000000 44 H 5.467084 4.156406 9.292239 0.000000 45 H 11.550015 9.156981 2.243609 10.206066 0.000000 46 H 8.379821 8.124976 4.776835 7.802319 4.282164 47 H 13.082070 11.137135 4.688178 11.499414 2.448148 48 H 10.403708 10.326810 6.323737 9.446167 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901102 0.0620182 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3308800658 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2910645923 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3158 633. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2206. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3101 590. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000597 -0.000003151 -0.000001982 2 9 0.000000437 -0.000003358 -0.000000759 3 9 0.000000054 0.000000044 -0.000000577 4 8 -0.000000312 0.000001568 0.000000570 5 7 -0.000000599 -0.000001999 0.000002794 6 7 0.000000320 0.000000108 -0.000001338 7 7 -0.000000812 0.000000005 0.000004155 8 7 -0.000000910 -0.000002026 0.000004907 9 7 -0.000000426 0.000004702 0.000000394 10 6 -0.000000046 -0.000000345 0.000000163 11 6 0.000000464 -0.000000627 -0.000001863 12 6 -0.000000147 -0.000001911 0.000001304 13 6 0.000000147 -0.000000163 -0.000000064 14 6 0.000000575 0.000001056 -0.000003014 15 6 0.000000473 -0.000001097 -0.000001770 16 6 0.000000289 -0.000001611 -0.000000639 17 6 -0.000000127 0.000001422 0.000000136 18 6 0.000000443 -0.000000536 -0.000001328 19 6 0.000000046 -0.000001686 -0.000000873 20 6 -0.000000149 0.000001515 0.000000018 21 6 -0.000000374 -0.000002805 0.000003715 22 6 0.000000498 -0.000002628 -0.000001739 23 6 0.000000265 -0.000000048 -0.000000185 24 6 0.000000018 0.000000453 -0.000001071 25 6 -0.000001172 -0.000000616 0.000005061 26 6 0.000000232 -0.000000206 -0.000001107 27 6 -0.000000047 0.000002300 -0.000000421 28 6 0.000000105 0.000000890 -0.000000846 29 6 -0.000000084 0.000003433 -0.000000155 30 6 -0.000000126 0.000002636 -0.000000180 31 6 -0.000000257 0.000003979 0.000000061 32 1 0.000000617 -0.000001831 -0.000002334 33 1 -0.000000245 -0.000001631 0.000001614 34 1 0.000000035 -0.000003159 0.000000805 35 1 0.000000398 0.000002202 -0.000002588 36 1 0.000000566 0.000001323 -0.000003209 37 1 0.000000905 0.000000705 -0.000004432 38 1 -0.000000460 0.000001422 0.000001878 39 1 -0.000000251 0.000002620 0.000000442 40 1 0.000000468 -0.000002877 -0.000001014 41 1 -0.000000238 0.000002787 0.000000249 42 1 -0.000000444 -0.000004225 0.000003131 43 1 0.000000586 -0.000003428 -0.000001674 44 1 -0.000001373 0.000000437 0.000006247 45 1 0.000000385 -0.000001669 -0.000001269 46 1 -0.000000093 0.000002867 -0.000000566 47 1 0.000000109 0.000000306 -0.000000725 48 1 -0.000000341 0.000004851 0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006247 RMS 0.000001819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000050 Search for a local minimum. Step number 158 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= -3.64D-11 DEPred=-1.02D-11 R= 3.57D+00 Trust test= 3.57D+00 RLast= 9.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-3.26681183D-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= 1.41320465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003259 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 -0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 -0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 -0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 -0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 -0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 -0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 -0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 -0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 -0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 0.00000 0.00000 0.00000 0.00000 1.86440 A3 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A4 1.91285 -0.00000 0.00000 -0.00000 -0.00000 1.91285 A5 2.26836 0.00000 0.00000 0.00000 0.00000 2.26836 A6 1.95327 0.00000 0.00000 0.00000 0.00000 1.95327 A7 1.79047 0.00000 0.00000 0.00000 0.00000 1.79047 A8 1.79172 0.00000 0.00000 0.00000 0.00000 1.79172 A9 1.87203 0.00000 0.00000 0.00000 0.00000 1.87204 A10 1.89699 -0.00000 0.00000 -0.00000 -0.00000 1.89699 A11 1.92939 -0.00000 0.00000 -0.00000 -0.00000 1.92939 A12 1.92145 0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91219 -0.00000 0.00000 0.00000 0.00000 1.91219 A14 1.93088 -0.00000 0.00000 -0.00000 -0.00000 1.93088 A15 1.93906 -0.00000 0.00000 0.00000 0.00000 1.93906 A16 1.94826 0.00000 0.00000 -0.00000 -0.00000 1.94826 A17 1.85396 0.00000 0.00000 0.00000 0.00000 1.85396 A18 1.92373 0.00000 0.00000 0.00000 0.00000 1.92373 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.88394 -0.00000 0.00000 -0.00000 -0.00000 1.88394 A21 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A22 1.90162 0.00000 0.00000 -0.00000 -0.00000 1.90162 A23 1.88101 0.00000 0.00000 0.00000 0.00000 1.88101 A24 1.89125 0.00000 0.00000 -0.00000 -0.00000 1.89125 A25 1.95427 0.00000 0.00000 0.00000 0.00000 1.95427 A26 1.90673 -0.00000 0.00000 0.00000 0.00000 1.90673 A27 2.13819 -0.00000 0.00000 -0.00000 -0.00000 2.13819 A28 2.11118 0.00000 0.00000 0.00000 0.00000 2.11118 A29 2.03382 -0.00000 0.00000 0.00000 0.00000 2.03382 A30 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A31 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 A32 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A33 1.90154 -0.00000 0.00000 -0.00000 -0.00000 1.90154 A34 1.89801 -0.00000 0.00000 -0.00000 -0.00000 1.89801 A35 1.89487 -0.00000 0.00000 -0.00000 -0.00000 1.89487 A36 1.98688 0.00000 0.00000 0.00000 0.00000 1.98688 A37 2.11701 -0.00000 0.00000 -0.00000 -0.00000 2.11701 A38 2.17928 0.00000 0.00000 0.00000 0.00000 2.17928 A39 2.07532 -0.00000 0.00000 -0.00000 -0.00000 2.07532 A40 2.04815 0.00000 0.00000 -0.00000 -0.00000 2.04815 A41 2.15969 0.00000 0.00000 0.00000 0.00000 2.15969 A42 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A43 2.06007 0.00000 0.00000 0.00000 0.00000 2.06007 A44 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A45 2.00006 -0.00000 0.00000 0.00000 0.00000 2.00006 A46 2.07577 -0.00000 0.00000 -0.00000 -0.00000 2.07577 A47 2.20735 0.00000 0.00000 0.00000 0.00000 2.20735 A48 2.04396 -0.00000 0.00000 -0.00000 -0.00000 2.04396 A49 2.11342 -0.00000 0.00000 -0.00000 -0.00000 2.11342 A50 2.12580 0.00000 0.00000 0.00000 0.00000 2.12580 A51 2.06677 0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12228 0.00000 0.00000 0.00000 0.00000 2.12228 A53 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A54 1.92590 -0.00000 0.00000 0.00000 0.00000 1.92590 A55 2.14138 0.00000 0.00000 0.00000 0.00000 2.14138 A56 2.21589 -0.00000 0.00000 -0.00000 -0.00000 2.21589 A57 1.92422 0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10740 -0.00000 0.00000 0.00000 0.00000 2.10740 A59 2.25156 -0.00000 0.00000 -0.00000 -0.00000 2.25156 A60 2.06724 0.00000 0.00000 0.00000 0.00000 2.06724 A61 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A62 2.13285 0.00000 0.00000 0.00000 0.00000 2.13285 A63 2.12396 0.00000 0.00000 0.00000 0.00000 2.12396 A64 2.08457 0.00000 0.00000 -0.00000 -0.00000 2.08456 A65 2.07466 -0.00000 0.00000 0.00000 0.00000 2.07466 A66 2.00363 -0.00000 0.00000 -0.00000 -0.00000 2.00363 A67 2.12317 0.00000 0.00000 0.00000 0.00000 2.12317 A68 2.15637 -0.00000 0.00000 -0.00000 -0.00000 2.15637 A69 2.10857 0.00000 0.00000 -0.00000 -0.00000 2.10857 A70 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A71 2.07486 0.00000 0.00000 0.00000 0.00000 2.07486 A72 2.10908 0.00000 0.00000 -0.00000 -0.00000 2.10908 A73 2.07370 0.00000 0.00000 -0.00000 -0.00000 2.07370 A74 2.10040 -0.00000 0.00000 0.00000 0.00000 2.10040 A75 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A76 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A77 2.09308 -0.00000 0.00000 -0.00000 -0.00000 2.09308 A78 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A79 2.10072 -0.00000 0.00000 -0.00000 -0.00000 2.10072 A80 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A81 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A82 2.09419 0.00000 0.00000 0.00000 0.00000 2.09419 A83 2.09518 0.00000 0.00000 0.00000 0.00000 2.09518 A84 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 A85 3.14202 0.00000 0.00000 0.00000 0.00000 3.14203 D1 0.00568 -0.00000 0.00000 -0.00000 -0.00000 0.00568 D2 -3.13061 -0.00000 0.00000 -0.00000 -0.00000 -3.13061 D3 -0.00497 0.00000 0.00000 0.00000 0.00000 -0.00497 D4 3.13808 0.00000 0.00000 -0.00000 -0.00000 3.13808 D5 -2.89022 -0.00000 0.00000 0.00000 0.00000 -2.89022 D6 -0.81325 0.00000 0.00000 0.00000 0.00000 -0.81325 D7 1.30911 -0.00000 0.00000 0.00000 0.00000 1.30911 D8 3.02681 -0.00000 0.00000 0.00000 0.00000 3.02681 D9 0.01442 -0.00000 0.00000 -0.00000 -0.00000 0.01442 D10 -1.01124 0.00000 0.00000 -0.00000 -0.00000 -1.01124 D11 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0.00001 0.00001 0.00714 D103 0.00222 -0.00000 0.00000 0.00000 0.00000 0.00222 D104 -3.13416 0.00000 0.00000 0.00001 0.00001 -3.13415 D105 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D106 0.00050 0.00000 0.00000 -0.00000 -0.00000 0.00050 D107 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D108 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D109 -0.00166 0.00000 0.00000 -0.00000 -0.00000 -0.00167 D110 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D111 3.13478 0.00000 0.00000 -0.00000 -0.00000 3.13478 D112 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D113 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D114 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D115 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D120 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D122 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.175505D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747130 -1.563769 2.599355 2 9 0 -3.557641 -0.956615 1.729434 3 9 0 -6.923130 -0.957279 -1.513400 4 8 0 -0.782903 0.324084 -1.209763 5 7 0 -2.191444 1.985876 0.816336 6 7 0 1.565466 -1.040962 0.233173 7 7 0 -1.983724 2.729470 -0.291370 8 7 0 -3.807499 3.454275 0.812049 9 7 0 8.668228 0.759166 -1.745508 10 6 0 -1.504157 -0.181155 -0.113049 11 6 0 -0.862871 -1.542496 0.272662 12 6 0 -1.381599 0.814056 1.060321 13 6 0 -2.968661 -0.393866 -0.487142 14 6 0 -0.774670 -2.470217 -0.935758 15 6 0 0.493708 -1.360424 0.886715 16 6 0 -3.929639 -0.773780 0.442633 17 6 0 -3.407234 -0.212314 -1.795936 18 6 0 2.658687 -0.932242 1.061401 19 6 0 -5.260512 -0.969853 0.133253 20 6 0 -4.733911 -0.398508 -2.159670 21 6 0 -3.287263 2.421196 1.450456 22 6 0 2.399403 -1.179312 2.382293 23 6 0 -5.637025 -0.774499 -1.183371 24 6 0 3.956220 -0.572928 0.480105 25 6 0 -2.977915 3.597057 -0.246091 26 6 0 5.120895 -0.526537 1.254025 27 6 0 4.038269 -0.268028 -0.882534 28 6 0 6.333166 -0.183607 0.688078 29 6 0 5.245822 0.075516 -1.460231 30 6 0 6.401973 0.119884 -0.675901 31 6 0 7.652159 0.472728 -1.265723 32 1 0 -1.515928 -1.984385 1.025803 33 1 0 -0.339406 1.116158 1.146254 34 1 0 -1.705984 0.376734 1.999346 35 1 0 -0.102080 -2.047194 -1.677540 36 1 0 -1.756508 -2.606822 -1.385826 37 1 0 -0.393718 -3.443807 -0.632916 38 1 0 -1.027707 1.259996 -1.300215 39 1 0 -2.679607 0.076289 -2.539473 40 1 0 -5.971672 -1.260265 0.890822 41 1 0 -5.066798 -0.256796 -3.176835 42 1 0 -3.654542 1.967370 2.355619 43 1 0 3.074140 -1.158211 3.220549 44 1 0 -3.100048 4.356491 -1.000025 45 1 0 5.085397 -0.764410 2.307535 46 1 0 3.139022 -0.303913 -1.478821 47 1 0 7.227486 -0.151420 1.293075 48 1 0 5.300220 0.310088 -2.513410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433559 0.000000 3 F 8.724418 4.673594 0.000000 4 O 4.518226 4.240075 6.279847 0.000000 5 N 4.941088 3.370237 6.039759 2.974998 0.000000 6 N 2.557699 5.337803 8.666821 3.075752 4.859650 7 N 5.851988 4.488662 6.283566 2.841003 1.350219 8 N 7.008557 4.512203 5.880193 4.799375 2.183541 9 N 9.328327 12.825405 15.687272 9.476297 11.224987 10 C 3.786430 2.865811 5.650541 1.406505 2.456042 11 C 2.829498 3.118850 6.345016 2.384974 3.809212 12 C 3.543186 2.884120 6.361622 2.398289 1.445178 13 C 4.970135 2.361524 4.124132 2.411467 2.822462 14 C 3.954054 4.139947 6.358161 2.807715 4.993380 15 C 1.743190 4.157724 7.805931 2.976998 4.291004 16 C 5.210346 1.351913 3.580603 3.719902 3.282785 17 C 6.197076 3.606222 3.605042 2.741977 3.624106 18 C 2.533413 6.252168 9.921766 4.310578 5.665619 19 C 6.521208 2.334039 2.340068 4.850459 4.315335 20 C 7.351732 4.101246 2.350015 4.127339 4.583234 21 C 5.785866 3.400080 5.780836 4.212655 1.338818 22 C 1.710243 5.996849 10.106203 5.028930 5.791935 23 C 7.462533 3.583495 1.340296 4.976955 4.846703 24 C 3.971303 7.626673 11.067161 5.110731 6.667405 25 C 6.971847 4.997470 6.157334 4.056981 2.084033 26 C 4.692077 8.702182 12.365384 6.453576 7.744294 27 C 4.963275 8.061908 11.001151 4.868405 6.839266 28 C 6.063137 9.975471 13.460106 7.382275 8.797277 29 C 6.277399 9.420203 12.212817 6.039043 8.009067 30 C 6.748278 10.302349 13.394777 7.207576 8.919390 31 C 8.171021 11.690748 14.647365 8.436556 10.174531 32 H 2.788263 2.391652 6.061381 3.296075 4.032762 33 H 3.236367 3.872147 7.397183 2.524853 2.072510 34 H 3.184860 2.297674 6.429431 3.339645 2.055364 35 H 4.387105 4.973704 6.909528 2.511035 5.181748 36 H 4.820564 3.958801 5.425058 3.093399 5.111904 37 H 3.909431 4.666608 7.042109 3.831608 5.900306 38 H 5.131310 4.526886 6.302203 0.971618 2.522096 39 H 6.390608 4.478994 4.486488 2.329597 3.891822 40 H 6.939272 2.573522 2.603335 5.817727 4.983282 41 H 8.299055 5.180616 2.589143 4.749585 5.407648 42 H 5.648279 2.991853 5.848636 4.864015 2.123768 43 H 2.442404 6.800337 11.063275 6.058188 6.587253 44 H 7.925011 5.990696 6.566252 4.655476 3.121626 45 H 4.420938 8.664482 12.603232 6.927708 7.920868 46 H 4.892843 7.454141 10.083402 3.980988 6.238970 47 H 6.759890 10.823941 14.448725 8.405750 9.670137 48 H 7.098052 9.902927 12.329498 6.221260 8.367825 6 7 8 9 10 6 N 0.000000 7 N 5.204618 0.000000 8 N 7.029297 2.251451 0.000000 9 N 7.589787 10.929808 13.017238 0.000000 10 C 3.206513 2.955253 4.401993 10.345364 0.000000 11 C 2.479903 4.452431 5.824903 10.010621 1.553470 12 C 3.579170 2.420420 3.594077 10.434305 1.543458 13 C 4.636367 3.280800 4.147256 11.761384 1.526421 14 C 2.980840 5.377154 6.881314 10.012639 2.539449 15 C 1.295314 4.924711 6.456569 8.845566 2.526196 16 C 5.505583 4.074077 4.245919 12.878050 2.557919 17 C 5.434306 3.597803 4.517264 12.114582 2.540626 18 C 1.375832 6.065485 7.817626 6.845012 4.390073 19 C 6.827080 4.960104 4.705839 14.160828 3.846155 20 C 6.769091 4.564901 4.953109 13.458420 3.829779 21 C 6.084184 2.197318 1.321159 12.486405 3.520830 22 C 2.309396 6.452818 7.903255 7.752072 4.739286 23 C 7.345303 5.140045 5.021095 14.398208 4.310248 24 C 2.448619 6.839879 8.752365 5.378741 5.506454 25 C 6.510240 1.320293 1.352130 12.080337 4.057653 26 C 3.734682 7.966520 9.785624 4.820146 6.773441 27 C 2.820812 6.752693 8.847781 4.820413 5.596261 28 C 4.865487 8.866566 10.774166 3.501954 7.878163 29 C 4.202280 7.789483 9.926828 3.501660 6.887888 30 C 5.056262 8.790775 10.842762 2.586243 7.931855 31 C 6.448703 9.944470 12.022085 1.159586 9.251721 32 H 3.318629 4.916727 5.905592 10.905241 2.132783 33 H 3.019176 2.715386 4.195969 9.467165 2.150700 34 H 3.978896 3.295434 3.911176 11.036053 2.194125 35 H 2.728376 5.317760 7.084797 9.208615 2.809903 36 H 4.013550 5.452107 6.765657 10.960583 2.750909 37 H 3.219033 6.383895 7.831051 10.050956 3.485432 38 H 3.790809 2.022644 4.123562 9.719068 1.926988 39 H 5.191961 3.546489 4.890361 11.396055 2.708411 40 H 7.568953 5.763618 5.188134 15.011829 4.704351 41 H 7.498667 5.171948 5.591876 13.846726 4.699459 42 H 6.387748 3.221642 2.148695 13.043376 3.915946 43 H 3.348770 7.282145 8.627448 7.722168 5.747027 44 H 7.240186 2.096561 2.144317 12.328375 4.891199 45 H 4.095042 8.302649 9.955771 5.620065 7.044262 46 H 2.439312 6.070748 8.223516 5.636788 4.841438 47 H 5.828649 9.780408 11.619093 3.483948 8.844188 48 H 4.828813 7.990414 10.192897 3.483507 7.232054 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053864 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166209 3.065171 1.390071 3.838188 4.484124 17 C 3.538681 3.648950 1.392209 3.573293 4.871562 18 C 3.660040 4.401531 5.861304 4.259337 2.213818 19 C 4.436958 4.368953 2.443202 4.849397 5.816468 20 C 4.712737 4.803816 2.431764 4.633090 6.126479 21 C 4.793301 2.523224 3.432254 5.994419 5.377192 22 C 3.901908 4.474048 6.137320 4.769763 2.429245 23 C 5.049990 5.066193 2.783843 5.155508 6.497265 24 C 4.920034 5.545510 6.994398 5.290151 3.574139 25 C 5.581892 3.464106 3.998206 6.491667 6.157275 26 C 6.148228 6.642074 8.275880 6.582608 4.716052 27 C 5.194220 5.858375 7.019204 5.293094 4.109438 28 C 7.334992 7.787907 9.378131 7.641124 5.960170 29 C 6.552635 7.128908 8.285225 6.557603 5.491145 30 C 7.512739 8.005019 9.386605 7.634158 6.288138 31 C 8.884452 9.334654 10.684520 8.932035 7.696548 32 H 1.090399 2.801876 2.632336 2.152491 2.108864 33 H 2.847037 1.088493 3.444000 4.169690 2.625813 34 H 2.715828 1.085470 2.893233 4.193722 3.015677 35 H 2.153325 4.161707 3.516792 1.086999 2.720665 36 H 2.163783 4.222156 2.678456 1.088682 3.432408 37 H 2.157582 4.687468 3.994212 1.088447 2.727139 38 H 3.217931 2.428215 2.676499 3.756507 3.736839 39 H 3.718749 3.897132 2.125242 3.561654 4.885983 40 H 5.153796 5.039872 3.415773 5.639965 6.466157 41 H 5.587939 5.716722 3.414003 5.323910 6.974931 42 H 4.944825 2.859055 3.758611 6.230489 5.517233 43 H 4.933333 5.330107 7.130683 5.814601 3.485154 44 H 6.436050 4.443753 4.779770 7.212174 7.011276 45 H 6.334668 6.772675 8.533192 6.911520 4.843301 46 H 4.540588 5.304065 6.188321 4.506083 3.702656 47 H 8.272256 8.666179 10.353230 8.624327 6.853509 48 H 7.012700 7.594224 8.542582 6.864647 6.119968 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619217 6.743743 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081502 2.420999 0.000000 21 C 3.411191 4.181965 6.837488 4.138593 4.803804 22 C 6.632007 7.218706 1.368586 7.986010 8.492541 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888506 7.715624 1.466493 9.231793 9.083898 25 C 4.525962 4.134929 7.348155 5.119650 4.765485 26 C 9.090196 9.062559 2.502832 10.451138 10.430096 27 C 8.093171 7.501527 2.474532 9.380389 8.865621 28 C 10.282691 10.052191 3.768504 11.633546 11.429613 29 C 9.409107 8.664348 3.750663 10.677783 10.015437 30 C 10.430339 9.878531 4.258800 11.741202 11.246253 31 C 11.773288 11.093267 5.685438 13.068100 12.448811 32 H 2.762546 3.831382 4.305309 3.980934 4.797672 33 H 4.117854 4.453413 3.632039 5.440119 5.703948 34 H 2.948166 4.200642 4.652259 4.234415 5.202572 35 H 4.557074 3.782174 4.045584 5.572168 4.940088 36 H 3.380208 2.937134 5.318561 4.155155 3.786874 37 H 4.559451 4.569074 4.300679 5.512998 5.517436 38 H 3.949047 2.841757 4.896187 4.994366 4.150331 39 H 3.343374 1.079620 6.517731 3.859915 2.142392 40 H 2.146494 3.859172 8.638275 1.078888 3.402966 41 H 3.828962 2.159402 8.837534 3.391557 1.079593 42 H 3.353967 4.695486 7.066796 4.018125 5.210590 43 H 7.544371 8.250336 2.210335 8.890068 9.512600 44 H 5.393437 4.647776 8.085989 5.858487 5.159874 45 H 9.205912 9.448177 2.733118 10.573908 10.793915 46 H 7.340214 6.554572 2.660498 8.578720 7.902884 47 H 11.206785 11.074428 4.640827 12.568417 12.452209 48 H 9.752090 8.752567 4.615230 10.962305 10.065338 21 22 23 24 25 21 C 0.000000 22 C 6.794863 0.000000 23 C 4.761396 8.801251 0.000000 24 C 7.897747 2.531739 9.738487 0.000000 25 C 2.087250 7.657523 5.201909 8.123938 0.000000 26 C 8.912062 3.017552 11.033369 1.399133 9.211140 27 C 8.144826 3.765025 9.693210 1.398743 8.035594 28 C 9.995943 4.397304 12.130002 2.417581 10.092687 29 C 9.316000 4.943854 10.919503 2.418359 9.028026 30 C 10.183258 5.202022 12.082836 2.792499 10.012880 31 C 11.438754 6.605202 13.347837 4.219156 11.126524 32 H 4.767295 4.221140 4.829878 5.677535 5.908267 33 H 3.238136 3.781276 6.088227 4.663600 3.880105 34 H 2.642263 4.407055 5.187303 5.938898 4.126775 35 H 6.316349 4.846946 5.700839 4.826872 6.494385 36 H 5.972326 5.788619 4.296139 6.344579 6.424869 37 H 6.863768 4.692648 5.909355 5.329421 7.510092 38 H 3.744351 5.590723 5.039705 5.600775 3.221233 39 H 4.667694 7.183082 3.362910 7.319395 4.212410 40 H 4.590468 8.503290 2.156441 9.960128 5.817966 41 H 5.634733 9.354096 2.137071 9.741048 5.273033 42 H 1.077113 6.822944 4.896175 8.239803 3.143660 43 H 7.510848 1.076284 9.768631 2.937797 8.441418 44 H 3.128142 8.504655 5.726860 8.733892 1.077067 45 H 8.999117 2.718877 11.276385 2.156665 9.516323 46 H 7.569942 4.027600 8.793620 2.139527 7.358948 47 H 10.826037 5.055031 13.115512 3.397024 10.980452 48 H 9.690917 5.882258 11.071073 3.398115 9.190888 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798884 6.118556 8.060095 7.492985 8.367610 33 H 5.703065 5.019560 6.813408 6.250718 7.054006 34 H 6.926592 6.458900 8.164640 7.770908 8.541773 35 H 6.179478 4.576019 7.105034 5.757880 6.928363 36 H 7.654742 6.269186 8.695739 7.498873 8.631323 37 H 6.517819 5.458057 7.591107 6.698843 7.673537 38 H 6.893559 5.307865 7.760139 6.386374 7.542531 39 H 8.694933 6.927760 9.576780 7.998575 9.270917 40 H 11.122739 10.214119 12.353515 11.538801 12.548567 41 H 11.112803 9.389685 12.037529 10.459795 11.744330 42 H 9.189199 8.640716 10.351894 9.866930 10.664746 43 H 2.907822 4.307813 4.240815 5.305468 5.281129 44 H 9.823880 8.506206 10.604136 9.391064 10.408761 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079579 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764338 0.000000 33 H 8.372379 3.318445 0.000000 34 H 9.911847 2.561013 1.772583 0.000000 35 H 8.163812 3.051389 4.246991 4.686942 0.000000 36 H 9.900558 2.502252 4.720189 4.512599 1.770709 37 H 8.970832 2.478027 4.895067 4.821554 1.768282 38 H 8.715564 4.021782 2.545517 3.482429 3.454948 39 H 10.417533 4.279220 4.488034 4.651783 3.449022 40 H 13.901896 4.516218 6.118419 4.701562 6.455064 41 H 12.882407 5.766751 6.551515 6.203973 5.486514 42 H 11.966183 4.685984 3.630048 2.540459 6.708433 43 H 6.613989 5.154434 4.596493 5.166912 5.905077 44 H 11.435215 6.842524 4.767328 5.174757 7.103099 45 H 4.570224 6.834373 5.857781 6.893478 6.666053 46 H 4.584428 5.546683 4.583348 6.002917 3.685548 47 H 2.667837 8.937476 7.673732 8.976895 8.132715 48 H 2.667356 8.015641 6.771135 8.334045 5.953176 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935831 4.793015 0.000000 39 H 3.063021 4.609916 2.380272 0.000000 40 H 4.976339 6.180874 5.966167 4.938723 0.000000 41 H 4.437156 6.202116 4.704957 2.493162 4.286208 42 H 6.206785 6.988930 4.556946 5.337472 4.234660 43 H 6.830251 5.665613 6.565835 8.234528 9.341561 44 H 7.102230 8.264602 3.738046 4.568019 6.585551 45 H 7.990435 6.770976 7.381336 9.192146 11.158481 46 H 5.410938 4.801536 4.454138 5.926718 9.462271 47 H 9.691112 8.522441 8.767295 10.625007 13.251759 48 H 7.718628 7.074526 6.512821 7.983295 11.878988 41 42 43 44 45 41 H 0.000000 42 H 6.127759 0.000000 43 H 10.392976 7.469439 0.000000 44 H 5.467086 4.156406 9.292243 0.000000 45 H 11.550024 9.157044 2.243619 10.206130 0.000000 46 H 8.379795 8.124910 4.776831 7.802218 4.282163 47 H 13.082073 11.137181 4.688183 11.499458 2.448149 48 H 10.403680 10.326751 6.323734 9.446069 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901098 0.0620183 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3313112681 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2914957887 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2933. Iteration 1 A*A^-1 deviation from orthogonality is 3.51D-15 for 3306 2786. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2933. Iteration 1 A^-1*A deviation from orthogonality is 3.27D-15 for 1295 811. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000695 -0.000003369 -0.000002054 2 9 0.000000354 -0.000003275 -0.000000899 3 9 0.000000174 0.000000048 -0.000000478 4 8 -0.000000140 0.000001182 0.000000698 5 7 -0.000000424 -0.000001400 0.000003148 6 7 0.000000261 0.000000146 -0.000001453 7 7 -0.000000847 -0.000000384 0.000003706 8 7 -0.000000963 -0.000002315 0.000005238 9 7 -0.000000366 0.000004854 0.000000353 10 6 0.000000083 -0.000000217 -0.000000126 11 6 0.000000397 -0.000000595 -0.000001824 12 6 -0.000000185 -0.000001698 0.000001375 13 6 -0.000000066 -0.000000236 -0.000000198 14 6 0.000000606 0.000000977 -0.000003169 15 6 0.000000396 -0.000000995 -0.000001672 16 6 0.000000162 -0.000001818 -0.000000452 17 6 -0.000000128 0.000001416 0.000000163 18 6 0.000000214 -0.000000800 -0.000001365 19 6 0.000000489 -0.000001663 -0.000000505 20 6 -0.000000065 0.000001538 0.000000024 21 6 -0.000000821 -0.000002950 0.000003580 22 6 0.000000538 -0.000002363 -0.000001560 23 6 -0.000000103 -0.000000008 -0.000000634 24 6 0.000000345 0.000000500 -0.000000889 25 6 -0.000000951 -0.000000429 0.000005323 26 6 0.000000231 -0.000000246 -0.000000936 27 6 -0.000000010 0.000002328 -0.000000754 28 6 0.000000067 0.000000853 -0.000000489 29 6 -0.000000281 0.000003417 -0.000000312 30 6 -0.000000119 0.000002785 -0.000000378 31 6 -0.000000292 0.000003706 0.000000109 32 1 0.000000636 -0.000001771 -0.000002423 33 1 -0.000000241 -0.000001627 0.000001684 34 1 0.000000050 -0.000003146 0.000000761 35 1 0.000000413 0.000002195 -0.000002584 36 1 0.000000613 0.000001360 -0.000003158 37 1 0.000000880 0.000000745 -0.000004406 38 1 -0.000000543 0.000001446 0.000001925 39 1 -0.000000297 0.000002611 0.000000500 40 1 0.000000346 -0.000002895 -0.000001023 41 1 -0.000000233 0.000002787 0.000000227 42 1 -0.000000307 -0.000004130 0.000003018 43 1 0.000000586 -0.000003418 -0.000001692 44 1 -0.000001326 0.000000454 0.000006165 45 1 0.000000403 -0.000001606 -0.000001407 46 1 -0.000000050 0.000002838 -0.000000535 47 1 0.000000152 0.000000335 -0.000000695 48 1 -0.000000335 0.000004834 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006165 RMS 0.000001818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000052 Search for a local minimum. Step number 159 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= 1.36D-12 DEPred=-1.18D-11 R=-1.16D-01 Trust test=-1.16D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-3.55579786D-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= 1.41320464D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003243 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 -0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 -0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 -0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 -0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 0.00000 0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 -0.00000 0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 0.00000 0.00000 0.00000 0.00000 2.64378 R48 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69599 -0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 0.00000 0.00000 0.00000 0.00000 1.56033 A2 1.86440 -0.00000 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 0.000216 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.193222D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563775 2.599345 2 9 0 -3.557639 -0.956624 1.729430 3 9 0 -6.923133 -0.957273 -1.513398 4 8 0 -0.782905 0.324092 -1.209763 5 7 0 -2.191445 1.985874 0.816349 6 7 0 1.565467 -1.040962 0.233164 7 7 0 -1.983732 2.729472 -0.291356 8 7 0 -3.807504 3.454269 0.812076 9 7 0 8.668239 0.759152 -1.745502 10 6 0 -1.504158 -0.181152 -0.113052 11 6 0 -0.862871 -1.542495 0.272651 12 6 0 -1.381599 0.814053 1.060324 13 6 0 -2.968663 -0.393862 -0.487144 14 6 0 -0.774668 -2.470208 -0.935775 15 6 0 0.493708 -1.360425 0.886705 16 6 0 -3.929640 -0.773783 0.442630 17 6 0 -3.407238 -0.212303 -1.795936 18 6 0 2.658687 -0.932242 1.061394 19 6 0 -5.260512 -0.969855 0.133251 20 6 0 -4.733915 -0.398496 -2.159669 21 6 0 -3.287264 2.421188 1.450474 22 6 0 2.399401 -1.179312 2.382286 23 6 0 -5.637028 -0.774493 -1.183372 24 6 0 3.956222 -0.572928 0.480102 25 6 0 -2.977924 3.597058 -0.246066 26 6 0 5.120884 -0.526479 1.254038 27 6 0 4.038285 -0.268089 -0.882550 28 6 0 6.333158 -0.183553 0.688093 29 6 0 5.245842 0.075450 -1.460246 30 6 0 6.401980 0.119875 -0.675900 31 6 0 7.652168 0.472714 -1.265719 32 1 0 -1.515927 -1.984389 1.025789 33 1 0 -0.339406 1.116155 1.146257 34 1 0 -1.705981 0.376724 1.999347 35 1 0 -0.102074 -2.047182 -1.677552 36 1 0 -1.756504 -2.606807 -1.385848 37 1 0 -0.393720 -3.443801 -0.632938 38 1 0 -1.027712 1.260004 -1.300212 39 1 0 -2.679613 0.076305 -2.539472 40 1 0 -5.971672 -1.260272 0.890819 41 1 0 -5.066804 -0.256779 -3.176834 42 1 0 -3.654537 1.967356 2.355637 43 1 0 3.074137 -1.158216 3.220542 44 1 0 -3.100060 4.356496 -0.999997 45 1 0 5.085374 -0.764299 2.307559 46 1 0 3.139049 -0.304017 -1.478849 47 1 0 7.227467 -0.151320 1.293102 48 1 0 5.300251 0.309973 -2.513434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433555 0.000000 3 F 8.724415 4.673594 0.000000 4 O 4.518224 4.240076 6.279848 0.000000 5 N 4.941082 3.370237 6.039760 2.975001 0.000000 6 N 2.557699 5.337803 8.666823 3.075754 4.859653 7 N 5.851984 4.488659 6.283562 2.841005 1.350219 8 N 7.008550 4.512200 5.880194 4.799379 2.183541 9 N 9.328327 12.825410 15.687284 9.476308 11.225002 10 C 3.786427 2.865812 5.650542 1.406505 2.456043 11 C 2.829498 3.118850 6.345016 2.384973 3.809213 12 C 3.543181 2.884121 6.361623 2.398289 1.445177 13 C 4.970132 2.361524 4.124132 2.411467 2.822464 14 C 3.954056 4.139949 6.358163 2.807712 4.993381 15 C 1.743189 4.157723 7.805931 2.976998 4.291004 16 C 5.210342 1.351913 3.580603 3.719903 3.282787 17 C 6.197074 3.606222 3.605042 2.741978 3.624109 18 C 2.533413 6.252166 9.921767 4.310579 5.665618 19 C 6.521204 2.334039 2.340068 4.850459 4.315337 20 C 7.351730 4.101246 2.350015 4.127340 4.583237 21 C 5.785858 3.400078 5.780837 4.212658 1.338818 22 C 1.710243 5.996844 10.106201 5.028928 5.791928 23 C 7.462530 3.583495 1.340296 4.976956 4.846705 24 C 3.971303 7.626674 11.067164 5.110735 6.667408 25 C 6.971842 4.997467 6.157332 4.056985 2.084032 26 C 4.692076 8.702172 12.365381 6.453566 7.744265 27 C 4.963276 8.061923 11.001165 4.868431 6.839309 28 C 6.063136 9.975464 13.460106 7.382270 8.797256 29 C 6.277400 9.420217 12.212833 6.039069 8.009109 30 C 6.748278 10.302353 13.394786 7.207585 8.919401 31 C 8.171021 11.690753 14.647375 8.436568 10.174545 32 H 2.788264 2.391652 6.061379 3.296074 4.032763 33 H 3.236363 3.872148 7.397184 2.524854 2.072510 34 H 3.184852 2.297675 6.429432 3.339645 2.055364 35 H 4.387103 4.973708 6.909537 2.511035 5.181752 36 H 4.820566 3.958806 5.425060 3.093391 5.111903 37 H 3.909436 4.666607 7.042107 3.831607 5.900306 38 H 5.131309 4.526886 6.302202 0.971618 2.522100 39 H 6.390607 4.478994 4.486488 2.329597 3.891824 40 H 6.939268 2.573523 2.603334 5.817728 4.983284 41 H 8.299053 5.180616 2.589144 4.749586 5.407650 42 H 5.648268 2.991853 5.848642 4.864018 2.123768 43 H 2.442404 6.800332 11.063272 6.058186 6.587246 44 H 7.925006 5.990692 6.566248 4.655480 3.121625 45 H 4.420936 8.664462 12.603221 6.927687 7.920811 46 H 4.892846 7.454166 10.083424 3.981037 6.239047 47 H 6.759889 10.823928 14.448720 8.405737 9.670098 48 H 7.098054 9.902949 12.329522 6.221298 8.367891 6 7 8 9 10 6 N 0.000000 7 N 5.204623 0.000000 8 N 7.029300 2.251452 0.000000 9 N 7.589789 10.929830 13.017259 0.000000 10 C 3.206515 2.955252 4.401994 10.345372 0.000000 11 C 2.479903 4.452430 5.824903 10.010623 1.553470 12 C 3.579172 2.420419 3.594076 10.434314 1.543459 13 C 4.636369 3.280798 4.147257 11.761394 1.526422 14 C 2.980838 5.377154 6.881315 10.012638 2.539450 15 C 1.295314 4.924713 6.456568 8.845568 2.526196 16 C 5.505584 4.074075 4.245919 12.878057 2.557920 17 C 5.434309 3.597801 4.517266 12.114595 2.540626 18 C 1.375832 6.065487 7.817625 6.845012 4.390073 19 C 6.827081 4.960101 4.705838 14.160836 3.846156 20 C 6.769094 4.564897 4.953111 13.458433 3.829780 21 C 6.084186 2.197318 1.321158 12.486420 3.520831 22 C 2.309396 6.452814 7.903247 7.752071 4.739284 23 C 7.345305 5.140042 5.021096 14.398219 4.310249 24 C 2.448621 6.839886 8.752369 5.378741 5.506457 25 C 6.510245 1.320293 1.352131 12.080361 4.057654 26 C 3.734684 7.966494 9.785591 4.820146 6.773431 27 C 2.820812 6.752746 8.847831 4.820413 5.596282 28 C 4.865489 8.866549 10.774142 3.501954 7.878157 29 C 4.202281 7.789536 9.926879 3.501660 6.887908 30 C 5.056263 8.790793 10.842777 2.586243 7.931862 31 C 6.448705 9.944491 12.022103 1.159586 9.251729 32 H 3.318629 4.916727 5.905591 10.905242 2.132782 33 H 3.019177 2.715388 4.195969 9.467174 2.150701 34 H 3.978895 3.295434 3.911175 11.036059 2.194125 35 H 2.728371 5.317763 7.084802 9.208611 2.809906 36 H 4.013548 5.452102 6.765657 10.960579 2.750907 37 H 3.219034 6.383895 7.831051 10.050955 3.485432 38 H 3.790813 2.022647 4.123567 9.719085 1.926988 39 H 5.191965 3.546487 4.890363 11.396070 2.708411 40 H 7.568954 5.763615 5.188133 15.011837 4.704352 41 H 7.498669 5.171944 5.591879 13.846741 4.699460 42 H 6.387747 3.221642 2.148695 13.043385 3.915947 43 H 3.348770 7.282142 8.627440 7.722167 5.747025 44 H 7.240192 2.096561 2.144317 12.328403 4.891199 45 H 4.095046 8.302593 9.955705 5.620065 7.044242 46 H 2.439311 6.070839 8.223603 5.636787 4.841474 47 H 5.828652 9.780372 11.619047 3.483949 8.844176 48 H 4.828814 7.990496 10.192979 3.483507 7.232083 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524379 0.000000 14 C 1.526015 3.890905 3.053865 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166210 3.065172 1.390071 3.838190 4.484123 17 C 3.538681 3.648950 1.392209 3.573294 4.871563 18 C 3.660040 4.401529 5.861304 4.259337 2.213818 19 C 4.436958 4.368954 2.443201 4.849399 5.816467 20 C 4.712738 4.803817 2.431764 4.633092 6.126479 21 C 4.793301 2.523224 3.432255 5.994420 5.377191 22 C 3.901908 4.474042 6.137318 4.769765 2.429245 23 C 5.049990 5.066194 2.783843 5.155511 6.497265 24 C 4.920036 5.545512 6.994402 5.290151 3.574140 25 C 5.581893 3.464105 3.998206 6.491668 6.157275 26 C 6.148230 6.642051 8.275873 6.582621 4.716053 27 C 5.194221 5.858407 7.019223 5.293078 4.109439 28 C 7.334994 7.787891 9.378128 7.641134 5.960171 29 C 6.552636 7.128939 8.285244 6.557589 5.491146 30 C 7.512741 8.005027 9.386613 7.634156 6.288139 31 C 8.884455 9.334663 10.684530 8.932033 7.696549 32 H 1.090399 2.801878 2.632334 2.152491 2.108865 33 H 2.847038 1.088493 3.444001 4.169689 2.625813 34 H 2.715827 1.085470 2.893234 4.193722 3.015675 35 H 2.153326 4.161708 3.516798 1.086999 2.720663 36 H 2.163783 4.222155 2.678455 1.088682 3.432408 37 H 2.157582 4.687469 3.994210 1.088447 2.727141 38 H 3.217930 2.428217 2.676498 3.756504 3.736840 39 H 3.718749 3.897132 2.125242 3.561655 4.885985 40 H 5.153797 5.039874 3.415774 5.639968 6.466157 41 H 5.587939 5.716723 3.414003 5.323912 6.974932 42 H 4.944824 2.859054 3.758614 6.230491 5.517230 43 H 4.933333 5.330101 7.130681 5.814602 3.485154 44 H 6.436051 4.443752 4.779768 7.212174 7.011277 45 H 6.334671 6.772631 8.533176 6.911543 4.843303 46 H 4.540588 5.304125 6.188352 4.506051 3.702658 47 H 8.272259 8.666150 10.353221 8.624344 6.853510 48 H 7.012702 7.594272 8.542610 6.864624 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619217 6.743745 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081504 2.420999 0.000000 21 C 3.411192 4.181967 6.837485 4.138594 4.803806 22 C 6.632004 7.218705 1.368586 7.986007 8.492540 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888508 7.715629 1.466494 9.231795 9.083903 25 C 4.525961 4.134930 7.348156 5.119648 4.765484 26 C 9.090188 9.062555 2.502832 10.451131 10.430093 27 C 8.093186 7.501547 2.474533 9.380403 8.865638 28 C 10.282686 10.052190 3.768504 11.633542 11.429613 29 C 9.409123 8.664368 3.750664 10.677798 10.015456 30 C 10.430345 9.878541 4.258801 11.741208 11.246264 31 C 11.773295 11.093279 5.685438 13.068107 12.448824 32 H 2.762544 3.831380 4.305309 3.980932 4.797671 33 H 4.117856 4.453414 3.632037 5.440120 5.703949 34 H 2.948167 4.200642 4.652255 4.234416 5.202573 35 H 4.557080 3.782183 4.045580 5.572175 4.940097 36 H 3.380211 2.937131 5.318560 4.155159 3.786873 37 H 4.559449 4.569074 4.300684 5.512996 5.517435 38 H 3.949047 2.841755 4.896189 4.994365 4.150329 39 H 3.343374 1.079620 6.517733 3.859914 2.142392 40 H 2.146495 3.859172 8.638275 1.078888 3.402966 41 H 3.828963 2.159402 8.837536 3.391557 1.079594 42 H 3.353971 4.695490 7.066791 4.018130 5.210596 43 H 7.544367 8.250335 2.210335 8.890064 9.512599 44 H 5.393435 4.647774 8.085991 5.858483 5.159872 45 H 9.205896 9.448165 2.733119 10.573894 10.793905 46 H 7.340240 6.554604 2.660498 8.578744 7.902911 47 H 11.206775 11.074422 4.640828 12.568409 12.452205 48 H 9.752114 8.752597 4.615231 10.962328 10.065365 21 22 23 24 25 21 C 0.000000 22 C 6.794853 0.000000 23 C 4.761398 8.801249 0.000000 24 C 7.897749 2.531738 9.738491 0.000000 25 C 2.087250 7.657518 5.201908 8.123945 0.000000 26 C 8.912030 3.017550 11.033365 1.399133 9.211111 27 C 8.144869 3.765027 9.693226 1.398743 8.035650 28 C 9.995920 4.397302 12.130001 2.417581 10.092666 29 C 9.316044 4.943855 10.919519 2.418359 9.028082 30 C 10.183268 5.202022 12.082844 2.792499 10.012899 31 C 11.438768 6.605202 13.347847 4.219156 11.126547 32 H 4.767295 4.221141 4.829877 5.677536 5.908266 33 H 3.238136 3.781270 6.088228 4.663602 3.880106 34 H 2.642261 4.407046 5.187304 5.938896 4.126775 35 H 6.316353 4.846943 5.700848 4.826868 6.494391 36 H 5.972326 5.788620 4.296141 6.344578 6.424866 37 H 6.863767 4.692655 5.909354 5.329424 7.510092 38 H 3.744355 5.590721 5.039704 5.600782 3.221238 39 H 4.667696 7.183081 3.362910 7.319401 4.212411 40 H 4.590469 8.503287 2.156440 9.960130 5.817963 41 H 5.634735 9.354095 2.137071 9.741053 5.273033 42 H 1.077113 6.822932 4.896182 8.239801 3.143660 43 H 7.510839 1.076284 9.768628 2.937796 8.441413 44 H 3.128142 8.504651 5.726857 8.733901 1.077067 45 H 8.999055 2.718873 11.276373 2.156665 9.516260 46 H 7.570018 4.027604 8.793644 2.139527 7.359042 47 H 10.825994 5.055029 13.115506 3.397024 10.980409 48 H 9.690986 5.882260 11.071098 3.398115 9.190977 26 27 28 29 30 26 C 0.000000 27 C 2.409107 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798887 6.118555 8.060098 7.492985 8.367612 33 H 5.703037 5.019599 6.813388 6.250753 7.054014 34 H 6.926569 6.458925 8.164622 7.770932 8.541777 35 H 6.179486 4.576000 7.105040 5.757863 6.928359 36 H 7.654752 6.269170 8.695747 7.498859 8.631320 37 H 6.517845 5.458033 7.591128 6.698822 7.673537 38 H 6.893544 5.307904 7.760130 6.386412 7.542545 39 H 8.694931 6.927781 9.576781 7.998597 9.270929 40 H 11.122732 10.214133 12.353511 11.538815 12.548572 41 H 11.112801 9.389703 12.037531 10.459814 11.744341 42 H 9.189165 8.640752 10.351867 9.866965 10.664752 43 H 2.907818 4.307816 4.240811 5.305469 5.281128 44 H 9.823851 8.506266 10.604117 9.391127 10.408783 45 H 1.080614 3.394026 2.125300 3.863584 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372389 3.318447 0.000000 34 H 9.911853 2.561014 1.772582 0.000000 35 H 8.163807 3.051389 4.246990 4.686942 0.000000 36 H 9.900555 2.502254 4.720187 4.512600 1.770709 37 H 8.970831 2.478025 4.895068 4.821553 1.768282 38 H 8.715580 4.021781 2.545520 3.482430 3.454949 39 H 10.417547 4.279218 4.488035 4.651783 3.449030 40 H 13.901903 4.516218 6.118421 4.701564 6.455071 41 H 12.882421 5.766750 6.551515 6.203974 5.486523 42 H 11.966192 4.685984 3.630046 2.540457 6.708437 43 H 6.613988 5.154435 4.596488 5.166904 5.905074 44 H 11.435243 6.842523 4.767329 5.174756 7.103105 45 H 4.570224 6.834378 5.857727 6.893434 6.666071 46 H 4.584428 5.546681 4.583418 6.002964 3.685510 47 H 2.667837 8.937480 7.673697 8.976866 8.132727 48 H 2.667356 8.015640 6.771189 8.334083 5.953150 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935822 4.793014 0.000000 39 H 3.063015 4.609916 2.380270 0.000000 40 H 4.976344 6.180872 5.966166 4.938722 0.000000 41 H 4.437155 6.202115 4.704955 2.493162 4.286208 42 H 6.206787 6.988930 4.556949 5.337475 4.234666 43 H 6.830252 5.665619 6.565834 8.234528 9.341557 44 H 7.102226 8.264602 3.738050 4.568019 6.585547 45 H 7.990456 6.771021 7.381303 9.192135 11.158468 46 H 5.410909 4.801486 4.454209 5.926752 9.462293 47 H 9.691127 8.522474 8.767275 10.625003 13.251750 48 H 7.718605 7.074489 6.512879 7.983327 11.879009 41 42 43 44 45 41 H 0.000000 42 H 6.127765 0.000000 43 H 10.392975 7.469426 0.000000 44 H 5.467084 4.156406 9.292240 0.000000 45 H 11.550015 9.156981 2.243609 10.206067 0.000000 46 H 8.379821 8.124976 4.776835 7.802318 4.282164 47 H 13.082070 11.137135 4.688178 11.499415 2.448148 48 H 10.403708 10.326810 6.323737 9.446167 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901102 0.0620182 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3308851532 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2910696795 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 614. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3633 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 614. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 1457 486. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000598 -0.000003144 -0.000001981 2 9 0.000000440 -0.000003362 -0.000000752 3 9 0.000000045 0.000000044 -0.000000582 4 8 -0.000000312 0.000001584 0.000000568 5 7 -0.000000599 -0.000002042 0.000002787 6 7 0.000000315 0.000000104 -0.000001331 7 7 -0.000000812 0.000000020 0.000004192 8 7 -0.000000907 -0.000002010 0.000004885 9 7 -0.000000432 0.000004695 0.000000398 10 6 -0.000000057 -0.000000350 0.000000174 11 6 0.000000469 -0.000000630 -0.000001867 12 6 -0.000000146 -0.000001917 0.000001300 13 6 0.000000144 -0.000000164 -0.000000063 14 6 0.000000574 0.000001060 -0.000003009 15 6 0.000000476 -0.000001097 -0.000001778 16 6 0.000000298 -0.000001601 -0.000000658 17 6 -0.000000124 0.000001422 0.000000141 18 6 0.000000449 -0.000000530 -0.000001319 19 6 0.000000030 -0.000001687 -0.000000883 20 6 -0.000000145 0.000001516 0.000000017 21 6 -0.000000343 -0.000002790 0.000003708 22 6 0.000000500 -0.000002634 -0.000001745 23 6 0.000000277 -0.000000051 -0.000000166 24 6 0.000000007 0.000000450 -0.000001074 25 6 -0.000001198 -0.000000612 0.000005050 26 6 0.000000237 -0.000000203 -0.000001112 27 6 -0.000000052 0.000002299 -0.000000412 28 6 0.000000104 0.000000890 -0.000000856 29 6 -0.000000078 0.000003434 -0.000000153 30 6 -0.000000124 0.000002630 -0.000000170 31 6 -0.000000249 0.000003993 0.000000054 32 1 0.000000616 -0.000001833 -0.000002330 33 1 -0.000000244 -0.000001632 0.000001612 34 1 0.000000036 -0.000003160 0.000000806 35 1 0.000000396 0.000002201 -0.000002587 36 1 0.000000565 0.000001321 -0.000003211 37 1 0.000000906 0.000000704 -0.000004433 38 1 -0.000000456 0.000001419 0.000001876 39 1 -0.000000252 0.000002618 0.000000442 40 1 0.000000471 -0.000002876 -0.000001013 41 1 -0.000000240 0.000002787 0.000000248 42 1 -0.000000448 -0.000004230 0.000003136 43 1 0.000000585 -0.000003428 -0.000001675 44 1 -0.000001376 0.000000437 0.000006250 45 1 0.000000384 -0.000001670 -0.000001265 46 1 -0.000000094 0.000002868 -0.000000568 47 1 0.000000107 0.000000306 -0.000000727 48 1 -0.000000340 0.000004852 0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006250 RMS 0.000001819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000053 Search for a local minimum. Step number 160 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= 1.41D-11 DEPred=-1.19D-11 R=-1.18D+00 Trust test=-1.18D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-3.75501014D-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= 1.41320465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003463 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 -0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 -0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 -0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 -0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 -0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 -0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 -0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 -0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 -0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 -0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 0.00000 0.00000 0.00000 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0.00001 0.00001 0.00714 D103 0.00222 -0.00000 0.00000 0.00000 0.00000 0.00222 D104 -3.13416 0.00000 0.00000 0.00001 0.00001 -3.13415 D105 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D106 0.00050 0.00000 0.00000 -0.00000 -0.00000 0.00050 D107 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D108 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D109 -0.00166 0.00000 0.00000 -0.00000 -0.00000 -0.00167 D110 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D111 3.13478 0.00000 0.00000 -0.00000 -0.00000 3.13478 D112 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D113 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D114 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D115 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D120 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D122 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 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 0.000035 0.000004 NO Predicted change in Energy=-1.335511D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747130 -1.563769 2.599356 2 9 0 -3.557641 -0.956614 1.729434 3 9 0 -6.923130 -0.957280 -1.513400 4 8 0 -0.782902 0.324084 -1.209763 5 7 0 -2.191443 1.985876 0.816335 6 7 0 1.565466 -1.040962 0.233173 7 7 0 -1.983723 2.729470 -0.291371 8 7 0 -3.807499 3.454275 0.812047 9 7 0 8.668228 0.759167 -1.745509 10 6 0 -1.504157 -0.181155 -0.113049 11 6 0 -0.862871 -1.542497 0.272663 12 6 0 -1.381599 0.814056 1.060320 13 6 0 -2.968661 -0.393866 -0.487142 14 6 0 -0.774670 -2.470218 -0.935756 15 6 0 0.493708 -1.360424 0.886716 16 6 0 -3.929640 -0.773780 0.442633 17 6 0 -3.407233 -0.212315 -1.795936 18 6 0 2.658687 -0.932243 1.061401 19 6 0 -5.260512 -0.969853 0.133252 20 6 0 -4.733910 -0.398509 -2.159670 21 6 0 -3.287263 2.421197 1.450454 22 6 0 2.399403 -1.179312 2.382294 23 6 0 -5.637025 -0.774499 -1.183372 24 6 0 3.956220 -0.572928 0.480106 25 6 0 -2.977915 3.597057 -0.246093 26 6 0 5.120896 -0.526541 1.254025 27 6 0 4.038267 -0.268024 -0.882533 28 6 0 6.333167 -0.183610 0.688077 29 6 0 5.245821 0.075520 -1.460231 30 6 0 6.401973 0.119885 -0.675901 31 6 0 7.652158 0.472729 -1.265723 32 1 0 -1.515928 -1.984385 1.025805 33 1 0 -0.339406 1.116158 1.146254 34 1 0 -1.705984 0.376734 1.999346 35 1 0 -0.102080 -2.047195 -1.677539 36 1 0 -1.756508 -2.606823 -1.385825 37 1 0 -0.393718 -3.443808 -0.632914 38 1 0 -1.027707 1.259996 -1.300215 39 1 0 -2.679607 0.076288 -2.539473 40 1 0 -5.971672 -1.260265 0.890822 41 1 0 -5.066798 -0.256798 -3.176836 42 1 0 -3.654542 1.967371 2.355617 43 1 0 3.074141 -1.158211 3.220549 44 1 0 -3.100047 4.356491 -1.000027 45 1 0 5.085398 -0.764418 2.307533 46 1 0 3.139020 -0.303905 -1.478819 47 1 0 7.227487 -0.151426 1.293073 48 1 0 5.300218 0.310095 -2.513408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433560 0.000000 3 F 8.724418 4.673594 0.000000 4 O 4.518226 4.240075 6.279847 0.000000 5 N 4.941089 3.370237 6.039759 2.974998 0.000000 6 N 2.557699 5.337803 8.666821 3.075751 4.859650 7 N 5.851988 4.488662 6.283567 2.841003 1.350219 8 N 7.008558 4.512203 5.880193 4.799375 2.183541 9 N 9.328327 12.825404 15.687271 9.476296 11.224986 10 C 3.786430 2.865811 5.650541 1.406505 2.456042 11 C 2.829498 3.118850 6.345016 2.384974 3.809212 12 C 3.543186 2.884120 6.361622 2.398289 1.445178 13 C 4.970135 2.361524 4.124132 2.411467 2.822462 14 C 3.954054 4.139947 6.358160 2.807715 4.993380 15 C 1.743190 4.157724 7.805931 2.976998 4.291004 16 C 5.210346 1.351913 3.580603 3.719902 3.282785 17 C 6.197076 3.606222 3.605042 2.741977 3.624106 18 C 2.533413 6.252168 9.921766 4.310578 5.665619 19 C 6.521209 2.334039 2.340068 4.850459 4.315335 20 C 7.351732 4.101246 2.350015 4.127339 4.583234 21 C 5.785867 3.400080 5.780836 4.212655 1.338818 22 C 1.710243 5.996849 10.106204 5.028930 5.791936 23 C 7.462533 3.583495 1.340296 4.976955 4.846703 24 C 3.971303 7.626673 11.067160 5.110730 6.667405 25 C 6.971847 4.997470 6.157335 4.056981 2.084033 26 C 4.692077 8.702183 12.365384 6.453576 7.744296 27 C 4.963274 8.061907 11.001150 4.868403 6.839263 28 C 6.063138 9.975472 13.460106 7.382275 8.797278 29 C 6.277399 9.420202 12.212815 6.039041 8.009064 30 C 6.748278 10.302349 13.394777 7.207575 8.919389 31 C 8.171021 11.690748 14.647364 8.436555 10.174530 32 H 2.788263 2.391652 6.061381 3.296075 4.032762 33 H 3.236368 3.872147 7.397183 2.524853 2.072510 34 H 3.184860 2.297674 6.429431 3.339645 2.055364 35 H 4.387105 4.973704 6.909528 2.511035 5.181748 36 H 4.820563 3.958801 5.425057 3.093399 5.111904 37 H 3.909431 4.666608 7.042109 3.831608 5.900306 38 H 5.131310 4.526886 6.302203 0.971618 2.522096 39 H 6.390608 4.478994 4.486488 2.329597 3.891822 40 H 6.939272 2.573522 2.603335 5.817727 4.983282 41 H 8.299055 5.180616 2.589143 4.749585 5.407648 42 H 5.648280 2.991853 5.848636 4.864015 2.123768 43 H 2.442404 6.800338 11.063275 6.058188 6.587253 44 H 7.925011 5.990696 6.566252 4.655476 3.121626 45 H 4.420938 8.664483 12.603232 6.927709 7.920872 46 H 4.892843 7.454139 10.083400 3.980985 6.238964 47 H 6.759891 10.823943 14.448725 8.405750 9.670139 48 H 7.098052 9.902925 12.329497 6.221257 8.367821 6 7 8 9 10 6 N 0.000000 7 N 5.204618 0.000000 8 N 7.029296 2.251451 0.000000 9 N 7.589787 10.929806 13.017237 0.000000 10 C 3.206513 2.955253 4.401993 10.345363 0.000000 11 C 2.479903 4.452431 5.824903 10.010620 1.553470 12 C 3.579170 2.420420 3.594077 10.434304 1.543458 13 C 4.636366 3.280800 4.147256 11.761383 1.526421 14 C 2.980840 5.377154 6.881314 10.012639 2.539449 15 C 1.295314 4.924711 6.456569 8.845566 2.526196 16 C 5.505583 4.074077 4.245920 12.878049 2.557919 17 C 5.434306 3.597804 4.517264 12.114581 2.540626 18 C 1.375832 6.065485 7.817626 6.845012 4.390073 19 C 6.827080 4.960104 4.705839 14.160828 3.846155 20 C 6.769091 4.564901 4.953109 13.458419 3.829779 21 C 6.084184 2.197317 1.321159 12.486404 3.520830 22 C 2.309396 6.452818 7.903255 7.752072 4.739286 23 C 7.345303 5.140046 5.021095 14.398207 4.310248 24 C 2.448619 6.839878 8.752364 5.378741 5.506454 25 C 6.510240 1.320293 1.352130 12.080335 4.057653 26 C 3.734682 7.966522 9.785626 4.820146 6.773441 27 C 2.820812 6.752689 8.847778 4.820413 5.596260 28 C 4.865487 8.866567 10.774168 3.501954 7.878163 29 C 4.202280 7.789480 9.926824 3.501660 6.887887 30 C 5.056261 8.790773 10.842761 2.586243 7.931855 31 C 6.448703 9.944468 12.022083 1.159586 9.251720 32 H 3.318629 4.916727 5.905592 10.905241 2.132783 33 H 3.019176 2.715386 4.195969 9.467164 2.150700 34 H 3.978896 3.295434 3.911176 11.036053 2.194125 35 H 2.728376 5.317760 7.084797 9.208615 2.809903 36 H 4.013550 5.452107 6.765657 10.960583 2.750910 37 H 3.219033 6.383896 7.831051 10.050956 3.485432 38 H 3.790809 2.022644 4.123561 9.719067 1.926988 39 H 5.191961 3.546490 4.890360 11.396054 2.708411 40 H 7.568953 5.763618 5.188134 15.011829 4.704351 41 H 7.498666 5.171948 5.591876 13.846725 4.699459 42 H 6.387748 3.221642 2.148695 13.043375 3.915946 43 H 3.348770 7.282145 8.627449 7.722168 5.747027 44 H 7.240186 2.096561 2.144317 12.328372 4.891199 45 H 4.095042 8.302652 9.955776 5.620065 7.044264 46 H 2.439312 6.070741 8.223510 5.636788 4.841435 47 H 5.828649 9.780410 11.619096 3.483948 8.844189 48 H 4.828813 7.990408 10.192891 3.483507 7.232052 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053864 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166209 3.065171 1.390071 3.838188 4.484124 17 C 3.538681 3.648950 1.392209 3.573293 4.871562 18 C 3.660040 4.401531 5.861304 4.259337 2.213818 19 C 4.436958 4.368954 2.443202 4.849397 5.816468 20 C 4.712737 4.803816 2.431764 4.633090 6.126479 21 C 4.793301 2.523224 3.432254 5.994419 5.377192 22 C 3.901908 4.474049 6.137320 4.769763 2.429245 23 C 5.049990 5.066193 2.783843 5.155508 6.497265 24 C 4.920034 5.545510 6.994398 5.290151 3.574139 25 C 5.581892 3.464106 3.998206 6.491667 6.157275 26 C 6.148228 6.642075 8.275880 6.582608 4.716052 27 C 5.194220 5.858373 7.019203 5.293095 4.109438 28 C 7.334992 7.787908 9.378131 7.641123 5.960170 29 C 6.552635 7.128906 8.285224 6.557604 5.491144 30 C 7.512739 8.005019 9.386604 7.634158 6.288138 31 C 8.884452 9.334653 10.684520 8.932035 7.696548 32 H 1.090399 2.801876 2.632336 2.152491 2.108864 33 H 2.847037 1.088493 3.444000 4.169690 2.625813 34 H 2.715828 1.085470 2.893233 4.193722 3.015677 35 H 2.153325 4.161706 3.516792 1.086999 2.720665 36 H 2.163783 4.222156 2.678456 1.088682 3.432408 37 H 2.157582 4.687468 3.994212 1.088447 2.727139 38 H 3.217931 2.428215 2.676499 3.756507 3.736839 39 H 3.718749 3.897132 2.125242 3.561654 4.885983 40 H 5.153796 5.039872 3.415773 5.639964 6.466157 41 H 5.587939 5.716722 3.414003 5.323910 6.974931 42 H 4.944825 2.859056 3.758611 6.230489 5.517234 43 H 4.933333 5.330107 7.130683 5.814601 3.485154 44 H 6.436050 4.443753 4.779770 7.212174 7.011276 45 H 6.334668 6.772678 8.533193 6.911518 4.843301 46 H 4.540587 5.304061 6.188318 4.506085 3.702656 47 H 8.272256 8.666181 10.353230 8.624326 6.853509 48 H 7.012700 7.594221 8.542580 6.864648 6.119968 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619217 6.743743 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749483 1.388180 8.081502 2.420999 0.000000 21 C 3.411191 4.181964 6.837488 4.138593 4.803804 22 C 6.632008 7.218706 1.368586 7.986011 8.492541 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888506 7.715624 1.466493 9.231793 9.083898 25 C 4.525962 4.134929 7.348154 5.119650 4.765485 26 C 9.090197 9.062560 2.502832 10.451138 10.430096 27 C 8.093169 7.501526 2.474532 9.380388 8.865619 28 C 10.282691 10.052191 3.768504 11.633546 11.429613 29 C 9.409106 8.664346 3.750663 10.677782 10.015436 30 C 10.430339 9.878530 4.258800 11.741202 11.246252 31 C 11.773287 11.093266 5.685438 13.068099 12.448811 32 H 2.762546 3.831382 4.305309 3.980934 4.797673 33 H 4.117854 4.453413 3.632039 5.440119 5.703948 34 H 2.948166 4.200642 4.652260 4.234415 5.202572 35 H 4.557074 3.782174 4.045584 5.572167 4.940088 36 H 3.380208 2.937134 5.318561 4.155155 3.786873 37 H 4.559451 4.569074 4.300679 5.512998 5.517436 38 H 3.949047 2.841757 4.896186 4.994366 4.150331 39 H 3.343374 1.079620 6.517731 3.859915 2.142392 40 H 2.146494 3.859172 8.638275 1.078888 3.402966 41 H 3.828962 2.159402 8.837533 3.391557 1.079593 42 H 3.353967 4.695486 7.066797 4.018125 5.210590 43 H 7.544372 8.250336 2.210335 8.890068 9.512600 44 H 5.393437 4.647776 8.085988 5.858487 5.159875 45 H 9.205914 9.448178 2.733118 10.573909 10.793916 46 H 7.340212 6.554570 2.660497 8.578718 7.902882 47 H 11.206786 11.074429 4.640827 12.568418 12.452209 48 H 9.752089 8.752565 4.615230 10.962304 10.065336 21 22 23 24 25 21 C 0.000000 22 C 6.794863 0.000000 23 C 4.761396 8.801251 0.000000 24 C 7.897747 2.531739 9.738487 0.000000 25 C 2.087250 7.657523 5.201909 8.123937 0.000000 26 C 8.912064 3.017553 11.033369 1.399133 9.211142 27 C 8.144823 3.765025 9.693209 1.398743 8.035591 28 C 9.995945 4.397305 12.130002 2.417581 10.092688 29 C 9.315998 4.943854 10.919501 2.418359 9.028022 30 C 10.183257 5.202022 12.082835 2.792499 10.012879 31 C 11.438753 6.605202 13.347836 4.219156 11.126523 32 H 4.767296 4.221140 4.829878 5.677535 5.908267 33 H 3.238136 3.781277 6.088227 4.663600 3.880105 34 H 2.642263 4.407055 5.187303 5.938898 4.126776 35 H 6.316348 4.846946 5.700839 4.826872 6.494385 36 H 5.972326 5.788619 4.296139 6.344579 6.424869 37 H 6.863768 4.692648 5.909355 5.329421 7.510092 38 H 3.744351 5.590722 5.039705 5.600775 3.221233 39 H 4.667693 7.183082 3.362910 7.319394 4.212410 40 H 4.590468 8.503290 2.156441 9.960128 5.817966 41 H 5.634733 9.354096 2.137071 9.741047 5.273033 42 H 1.077113 6.822945 4.896175 8.239803 3.143660 43 H 7.510849 1.076284 9.768631 2.937797 8.441418 44 H 3.128142 8.504655 5.726860 8.733892 1.077067 45 H 8.999121 2.718877 11.276385 2.156665 9.516327 46 H 7.569937 4.027600 8.793618 2.139527 7.358941 47 H 10.826040 5.055032 13.115512 3.397024 10.980455 48 H 9.690913 5.882258 11.071071 3.398115 9.190882 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798884 6.118556 8.060095 7.492985 8.367610 33 H 5.703067 5.019558 6.813410 6.250716 7.054006 34 H 6.926594 6.458898 8.164641 7.770907 8.541773 35 H 6.179477 4.576020 7.105033 5.757881 6.928363 36 H 7.654741 6.269187 8.695738 7.498874 8.631323 37 H 6.517818 5.458058 7.591105 6.698844 7.673537 38 H 6.893560 5.307862 7.760140 6.386371 7.542530 39 H 8.694934 6.927758 9.576780 7.998573 9.270916 40 H 11.122739 10.214118 12.353516 11.538800 12.548566 41 H 11.112803 9.389684 12.037529 10.459793 11.744329 42 H 9.189201 8.640713 10.351895 9.866927 10.664746 43 H 2.907823 4.307813 4.240815 5.305468 5.281129 44 H 9.823882 8.506202 10.604138 9.391060 10.408759 45 H 1.080614 3.394026 2.125301 3.863583 3.378793 46 H 3.383169 1.079579 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764338 0.000000 33 H 8.372379 3.318445 0.000000 34 H 9.911847 2.561013 1.772583 0.000000 35 H 8.163812 3.051389 4.246991 4.686942 0.000000 36 H 9.900559 2.502252 4.720190 4.512599 1.770709 37 H 8.970832 2.478027 4.895067 4.821554 1.768282 38 H 8.715563 4.021782 2.545517 3.482429 3.454948 39 H 10.417532 4.279220 4.488034 4.651783 3.449022 40 H 13.901895 4.516218 6.118419 4.701562 6.455063 41 H 12.882406 5.766751 6.551515 6.203973 5.486514 42 H 11.966183 4.685984 3.630048 2.540459 6.708433 43 H 6.613989 5.154434 4.596494 5.166913 5.905077 44 H 11.435214 6.842524 4.767328 5.174757 7.103099 45 H 4.570224 6.834373 5.857784 6.893481 6.666052 46 H 4.584428 5.546683 4.583344 6.002914 3.685550 47 H 2.667837 8.937476 7.673734 8.976897 8.132714 48 H 2.667356 8.015642 6.771132 8.334042 5.953178 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935831 4.793016 0.000000 39 H 3.063021 4.609916 2.380273 0.000000 40 H 4.976339 6.180874 5.966167 4.938723 0.000000 41 H 4.437156 6.202116 4.704957 2.493162 4.286208 42 H 6.206784 6.988930 4.556946 5.337471 4.234660 43 H 6.830251 5.665613 6.565834 8.234528 9.341561 44 H 7.102230 8.264602 3.738046 4.568019 6.585551 45 H 7.990434 6.770973 7.381338 9.192146 11.158483 46 H 5.410940 4.801539 4.454133 5.926716 9.462269 47 H 9.691111 8.522439 8.767296 10.625007 13.251760 48 H 7.718629 7.074528 6.512817 7.983292 11.878986 41 42 43 44 45 41 H 0.000000 42 H 6.127759 0.000000 43 H 10.392976 7.469440 0.000000 44 H 5.467086 4.156406 9.292243 0.000000 45 H 11.550024 9.157048 2.243619 10.206134 0.000000 46 H 8.379793 8.124906 4.776830 7.802211 4.282163 47 H 13.082073 11.137184 4.688184 11.499460 2.448149 48 H 10.403678 10.326747 6.323734 9.446062 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901098 0.0620183 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3313273328 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2915118534 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 3.79D-15 for 3306 2786. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1295 811. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000694 -0.000003374 -0.000002054 2 9 0.000000351 -0.000003272 -0.000000907 3 9 0.000000180 0.000000048 -0.000000474 4 8 -0.000000141 0.000001170 0.000000699 5 7 -0.000000429 -0.000001363 0.000003158 6 7 0.000000265 0.000000150 -0.000001458 7 7 -0.000000844 -0.000000397 0.000003671 8 7 -0.000000965 -0.000002332 0.000005261 9 7 -0.000000361 0.000004860 0.000000350 10 6 0.000000091 -0.000000212 -0.000000135 11 6 0.000000393 -0.000000595 -0.000001822 12 6 -0.000000184 -0.000001694 0.000001377 13 6 -0.000000064 -0.000000235 -0.000000199 14 6 0.000000607 0.000000975 -0.000003174 15 6 0.000000394 -0.000000996 -0.000001664 16 6 0.000000156 -0.000001826 -0.000000434 17 6 -0.000000129 0.000001416 0.000000159 18 6 0.000000208 -0.000000807 -0.000001373 19 6 0.000000503 -0.000001662 -0.000000495 20 6 -0.000000068 0.000001538 0.000000024 21 6 -0.000000847 -0.000002959 0.000003584 22 6 0.000000537 -0.000002358 -0.000001554 23 6 -0.000000114 -0.000000006 -0.000000649 24 6 0.000000356 0.000000503 -0.000000886 25 6 -0.000000929 -0.000000432 0.000005334 26 6 0.000000226 -0.000000248 -0.000000931 27 6 -0.000000005 0.000002328 -0.000000762 28 6 0.000000067 0.000000854 -0.000000480 29 6 -0.000000287 0.000003415 -0.000000316 30 6 -0.000000122 0.000002791 -0.000000387 31 6 -0.000000296 0.000003695 0.000000113 32 1 0.000000637 -0.000001769 -0.000002426 33 1 -0.000000241 -0.000001627 0.000001685 34 1 0.000000049 -0.000003145 0.000000761 35 1 0.000000413 0.000002195 -0.000002584 36 1 0.000000614 0.000001361 -0.000003156 37 1 0.000000879 0.000000747 -0.000004405 38 1 -0.000000547 0.000001449 0.000001926 39 1 -0.000000295 0.000002612 0.000000500 40 1 0.000000343 -0.000002895 -0.000001024 41 1 -0.000000232 0.000002787 0.000000228 42 1 -0.000000302 -0.000004126 0.000003012 43 1 0.000000587 -0.000003418 -0.000001691 44 1 -0.000001324 0.000000455 0.000006161 45 1 0.000000404 -0.000001604 -0.000001411 46 1 -0.000000048 0.000002837 -0.000000534 47 1 0.000000155 0.000000336 -0.000000693 48 1 -0.000000335 0.000004833 0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006161 RMS 0.000001819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000056 Search for a local minimum. Step number 161 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= 7.28D-12 DEPred=-1.34D-11 R=-5.45D-01 Trust test=-5.45D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-4.08573851D-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= 1.41320464D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003536 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 -0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 -0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 -0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 -0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 0.00000 0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 -0.00000 0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 0.00000 0.00000 0.00000 0.00000 2.64378 R48 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 -0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69599 -0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 0.00000 0.00000 0.00000 0.00000 1.56033 A2 1.86440 -0.00000 0.00000 -0.00000 -0.00000 1.86440 A3 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A4 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A5 2.26836 -0.00000 0.00000 -0.00000 -0.00000 2.26836 A6 1.95327 -0.00000 0.00000 -0.00000 -0.00000 1.95327 A7 1.79047 -0.00000 0.00000 -0.00000 -0.00000 1.79047 A8 1.79172 -0.00000 0.00000 -0.00000 -0.00000 1.79172 A9 1.87204 -0.00000 0.00000 -0.00000 -0.00000 1.87203 A10 1.89699 0.00000 0.00000 0.00000 0.00000 1.89699 A11 1.92939 0.00000 0.00000 0.00000 0.00000 1.92939 A12 1.92145 -0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91219 0.00000 0.00000 -0.00000 -0.00000 1.91219 A14 1.93088 0.00000 0.00000 0.00000 0.00000 1.93088 A15 1.93906 0.00000 0.00000 0.00000 0.00000 1.93906 A16 1.94826 -0.00000 0.00000 0.00000 0.00000 1.94826 A17 1.85396 -0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92373 -0.00000 0.00000 -0.00000 -0.00000 1.92373 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.88394 0.00000 0.00000 0.00000 0.00000 1.88394 A21 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A22 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A23 1.88101 -0.00000 0.00000 -0.00000 -0.00000 1.88101 A24 1.89125 -0.00000 0.00000 0.00000 0.00000 1.89125 A25 1.95427 -0.00000 0.00000 -0.00000 -0.00000 1.95427 A26 1.90673 0.00000 0.00000 -0.00000 -0.00000 1.90673 A27 2.13819 0.00000 0.00000 0.00000 0.00000 2.13819 A28 2.11118 -0.00000 0.00000 -0.00000 -0.00000 2.11118 A29 2.03382 0.00000 0.00000 -0.00000 -0.00000 2.03382 A30 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A31 1.93000 -0.00000 0.00000 -0.00000 -0.00000 1.93000 A32 1.92164 -0.00000 0.00000 -0.00000 -0.00000 1.92164 A33 1.90154 0.00000 0.00000 0.00000 0.00000 1.90154 A34 1.89801 0.00000 0.00000 0.00000 0.00000 1.89801 A35 1.89487 0.00000 0.00000 0.00000 0.00000 1.89487 A36 1.98688 -0.00000 0.00000 -0.00000 -0.00000 1.98688 A37 2.11701 0.00000 0.00000 0.00000 0.00000 2.11701 A38 2.17928 -0.00000 0.00000 -0.00000 -0.00000 2.17928 A39 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A40 2.04815 -0.00000 0.00000 0.00000 0.00000 2.04815 A41 2.15969 -0.00000 0.00000 -0.00000 -0.00000 2.15969 A42 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A43 2.06007 -0.00000 0.00000 -0.00000 -0.00000 2.06007 A44 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A45 2.00006 0.00000 0.00000 -0.00000 -0.00000 2.00006 A46 2.07577 0.00000 0.00000 0.00000 0.00000 2.07577 A47 2.20735 -0.00000 0.00000 -0.00000 -0.00000 2.20735 A48 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 A49 2.11342 0.00000 0.00000 0.00000 0.00000 2.11342 A50 2.12580 -0.00000 0.00000 -0.00000 -0.00000 2.12580 A51 2.06677 -0.00000 0.00000 -0.00000 -0.00000 2.06677 A52 2.12228 -0.00000 0.00000 -0.00000 -0.00000 2.12228 A53 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A54 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A55 2.14138 -0.00000 0.00000 -0.00000 -0.00000 2.14138 A56 2.21589 0.00000 0.00000 0.00000 0.00000 2.21589 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10740 0.00000 0.00000 -0.00000 -0.00000 2.10740 A59 2.25156 0.00000 0.00000 0.00000 0.00000 2.25156 A60 2.06724 -0.00000 0.00000 -0.00000 -0.00000 2.06724 A61 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A62 2.13285 -0.00000 0.00000 -0.00000 -0.00000 2.13285 A63 2.12396 -0.00000 0.00000 -0.00000 -0.00000 2.12396 A64 2.08456 -0.00000 0.00000 0.00000 0.00000 2.08457 A65 2.07466 0.00000 0.00000 -0.00000 -0.00000 2.07466 A66 2.00363 0.00000 0.00000 0.00000 0.00000 2.00363 A67 2.12317 -0.00000 0.00000 -0.00000 -0.00000 2.12317 A68 2.15637 0.00000 0.00000 0.00000 0.00000 2.15637 A69 2.10857 -0.00000 0.00000 0.00000 0.00000 2.10857 A70 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A71 2.07486 -0.00000 0.00000 -0.00000 -0.00000 2.07486 A72 2.10908 -0.00000 0.00000 0.00000 0.00000 2.10908 A73 2.07370 -0.00000 0.00000 0.00000 0.00000 2.07370 A74 2.10040 0.00000 0.00000 -0.00000 -0.00000 2.10040 A75 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A76 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A77 2.09308 0.00000 0.00000 0.00000 0.00000 2.09308 A78 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A79 2.10072 0.00000 0.00000 0.00000 0.00000 2.10072 A80 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A81 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A82 2.09419 -0.00000 0.00000 -0.00000 -0.00000 2.09419 A83 2.09518 -0.00000 0.00000 -0.00000 -0.00000 2.09518 A84 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A85 3.14203 -0.00000 0.00000 -0.00000 -0.00000 3.14202 D1 0.00568 0.00000 0.00000 0.00000 0.00000 0.00568 D2 -3.13061 0.00000 0.00000 0.00000 0.00000 -3.13061 D3 -0.00497 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13808 -0.00000 0.00000 0.00001 0.00001 3.13808 D5 -2.89022 0.00000 0.00000 -0.00000 -0.00000 -2.89022 D6 -0.81325 -0.00000 0.00000 -0.00000 -0.00000 -0.81325 D7 1.30911 0.00000 0.00000 -0.00000 -0.00000 1.30911 D8 3.02681 0.00000 0.00000 -0.00000 -0.00000 3.02681 D9 0.01442 0.00000 0.00000 0.00000 0.00000 0.01442 D10 -1.01124 0.00000 0.00000 0.00000 0.00000 -1.01124 D11 1.06462 0.00000 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0.00000 -0.00001 -0.00001 0.00713 D103 0.00222 0.00000 0.00000 -0.00000 -0.00000 0.00222 D104 -3.13415 -0.00000 0.00000 -0.00001 -0.00001 -3.13416 D105 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D106 0.00050 -0.00000 0.00000 0.00000 0.00000 0.00050 D107 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D108 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D109 -0.00167 -0.00000 0.00000 0.00000 0.00000 -0.00166 D110 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D111 3.13478 -0.00000 0.00000 0.00001 0.00001 3.13478 D112 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D113 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D114 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D115 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13902 0.00000 0.00000 0.00000 0.00000 3.13903 D120 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D121 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.408396D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563775 2.599345 2 9 0 -3.557639 -0.956624 1.729430 3 9 0 -6.923133 -0.957273 -1.513398 4 8 0 -0.782905 0.324092 -1.209764 5 7 0 -2.191445 1.985874 0.816349 6 7 0 1.565467 -1.040962 0.233164 7 7 0 -1.983733 2.729472 -0.291355 8 7 0 -3.807504 3.454269 0.812076 9 7 0 8.668239 0.759151 -1.745502 10 6 0 -1.504158 -0.181152 -0.113052 11 6 0 -0.862871 -1.542495 0.272650 12 6 0 -1.381599 0.814053 1.060324 13 6 0 -2.968663 -0.393862 -0.487144 14 6 0 -0.774668 -2.470207 -0.935776 15 6 0 0.493708 -1.360425 0.886705 16 6 0 -3.929640 -0.773783 0.442630 17 6 0 -3.407238 -0.212303 -1.795936 18 6 0 2.658687 -0.932242 1.061394 19 6 0 -5.260512 -0.969855 0.133251 20 6 0 -4.733915 -0.398496 -2.159669 21 6 0 -3.287264 2.421187 1.450475 22 6 0 2.399401 -1.179313 2.382286 23 6 0 -5.637028 -0.774493 -1.183372 24 6 0 3.956222 -0.572928 0.480102 25 6 0 -2.977924 3.597058 -0.246066 26 6 0 5.120884 -0.526478 1.254038 27 6 0 4.038286 -0.268091 -0.882551 28 6 0 6.333157 -0.183552 0.688093 29 6 0 5.245842 0.075448 -1.460246 30 6 0 6.401980 0.119875 -0.675900 31 6 0 7.652168 0.472714 -1.265719 32 1 0 -1.515927 -1.984390 1.025788 33 1 0 -0.339406 1.116155 1.146257 34 1 0 -1.705981 0.376724 1.999347 35 1 0 -0.102074 -2.047182 -1.677552 36 1 0 -1.756504 -2.606806 -1.385849 37 1 0 -0.393720 -3.443801 -0.632939 38 1 0 -1.027713 1.260004 -1.300212 39 1 0 -2.679613 0.076305 -2.539472 40 1 0 -5.971672 -1.260272 0.890819 41 1 0 -5.066804 -0.256778 -3.176833 42 1 0 -3.654536 1.967356 2.355638 43 1 0 3.074137 -1.158217 3.220542 44 1 0 -3.100061 4.356496 -0.999996 45 1 0 5.085373 -0.764297 2.307559 46 1 0 3.139050 -0.304020 -1.478850 47 1 0 7.227467 -0.151318 1.293103 48 1 0 5.300252 0.309971 -2.513435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433555 0.000000 3 F 8.724414 4.673594 0.000000 4 O 4.518224 4.240076 6.279848 0.000000 5 N 4.941082 3.370237 6.039760 2.975001 0.000000 6 N 2.557699 5.337803 8.666823 3.075754 4.859653 7 N 5.851984 4.488659 6.283562 2.841005 1.350219 8 N 7.008550 4.512200 5.880194 4.799379 2.183541 9 N 9.328327 12.825410 15.687284 9.476308 11.225002 10 C 3.786427 2.865812 5.650542 1.406504 2.456043 11 C 2.829498 3.118850 6.345016 2.384973 3.809213 12 C 3.543181 2.884121 6.361623 2.398289 1.445177 13 C 4.970132 2.361524 4.124132 2.411467 2.822464 14 C 3.954056 4.139950 6.358163 2.807712 4.993381 15 C 1.743189 4.157723 7.805931 2.976998 4.291004 16 C 5.210342 1.351913 3.580603 3.719903 3.282787 17 C 6.197074 3.606222 3.605042 2.741978 3.624109 18 C 2.533413 6.252166 9.921767 4.310579 5.665618 19 C 6.521204 2.334039 2.340068 4.850459 4.315336 20 C 7.351730 4.101246 2.350015 4.127340 4.583237 21 C 5.785857 3.400078 5.780837 4.212658 1.338818 22 C 1.710243 5.996844 10.106201 5.028928 5.791928 23 C 7.462530 3.583495 1.340296 4.976956 4.846705 24 C 3.971303 7.626674 11.067164 5.110735 6.667408 25 C 6.971842 4.997467 6.157332 4.056985 2.084032 26 C 4.692076 8.702172 12.365381 6.453566 7.744265 27 C 4.963276 8.061923 11.001166 4.868432 6.839310 28 C 6.063136 9.975464 13.460106 7.382270 8.797255 29 C 6.277401 9.420217 12.212833 6.039069 8.009110 30 C 6.748278 10.302353 13.394786 7.207586 8.919401 31 C 8.171021 11.690753 14.647376 8.436568 10.174545 32 H 2.788264 2.391653 6.061379 3.296074 4.032763 33 H 3.236363 3.872148 7.397184 2.524854 2.072510 34 H 3.184852 2.297675 6.429432 3.339645 2.055364 35 H 4.387103 4.973709 6.909537 2.511035 5.181752 36 H 4.820566 3.958806 5.425061 3.093391 5.111903 37 H 3.909436 4.666607 7.042107 3.831607 5.900306 38 H 5.131309 4.526886 6.302202 0.971618 2.522100 39 H 6.390607 4.478994 4.486488 2.329597 3.891824 40 H 6.939268 2.573523 2.603334 5.817728 4.983284 41 H 8.299053 5.180616 2.589144 4.749586 5.407650 42 H 5.648268 2.991853 5.848642 4.864018 2.123768 43 H 2.442404 6.800332 11.063272 6.058186 6.587246 44 H 7.925006 5.990692 6.566248 4.655480 3.121625 45 H 4.420936 8.664462 12.603221 6.927687 7.920810 46 H 4.892846 7.454166 10.083425 3.981038 6.239048 47 H 6.759888 10.823928 14.448719 8.405737 9.670097 48 H 7.098054 9.902949 12.329523 6.221299 8.367893 6 7 8 9 10 6 N 0.000000 7 N 5.204624 0.000000 8 N 7.029300 2.251452 0.000000 9 N 7.589789 10.929831 13.017259 0.000000 10 C 3.206515 2.955252 4.401994 10.345373 0.000000 11 C 2.479903 4.452430 5.824903 10.010623 1.553470 12 C 3.579172 2.420419 3.594076 10.434314 1.543459 13 C 4.636369 3.280798 4.147257 11.761394 1.526422 14 C 2.980838 5.377153 6.881315 10.012638 2.539450 15 C 1.295314 4.924713 6.456568 8.845568 2.526196 16 C 5.505584 4.074075 4.245919 12.878057 2.557920 17 C 5.434309 3.597801 4.517266 12.114595 2.540626 18 C 1.375832 6.065487 7.817625 6.845012 4.390073 19 C 6.827081 4.960100 4.705838 14.160837 3.846156 20 C 6.769094 4.564897 4.953111 13.458433 3.829780 21 C 6.084186 2.197318 1.321158 12.486420 3.520831 22 C 2.309396 6.452814 7.903246 7.752071 4.739284 23 C 7.345305 5.140042 5.021095 14.398219 4.310249 24 C 2.448621 6.839887 8.752369 5.378741 5.506457 25 C 6.510245 1.320293 1.352131 12.080362 4.057654 26 C 3.734684 7.966494 9.785591 4.820146 6.773431 27 C 2.820812 6.752748 8.847833 4.820413 5.596282 28 C 4.865489 8.866549 10.774142 3.501954 7.878157 29 C 4.202281 7.789538 9.926880 3.501660 6.887908 30 C 5.056263 8.790793 10.842777 2.586243 7.931862 31 C 6.448705 9.944492 12.022104 1.159586 9.251729 32 H 3.318629 4.916726 5.905591 10.905242 2.132782 33 H 3.019177 2.715388 4.195969 9.467174 2.150701 34 H 3.978895 3.295434 3.911175 11.036059 2.194125 35 H 2.728371 5.317763 7.084802 9.208610 2.809906 36 H 4.013548 5.452102 6.765656 10.960579 2.750907 37 H 3.219035 6.383895 7.831051 10.050955 3.485432 38 H 3.790813 2.022647 4.123567 9.719085 1.926988 39 H 5.191965 3.546487 4.890363 11.396070 2.708411 40 H 7.568954 5.763614 5.188132 15.011837 4.704352 41 H 7.498670 5.171944 5.591879 13.846741 4.699460 42 H 6.387746 3.221642 2.148695 13.043385 3.915947 43 H 3.348770 7.282142 8.627440 7.722167 5.747025 44 H 7.240192 2.096561 2.144317 12.328404 4.891199 45 H 4.095046 8.302592 9.955704 5.620065 7.044242 46 H 2.439311 6.070841 8.223605 5.636787 4.841475 47 H 5.828652 9.780371 11.619046 3.483949 8.844176 48 H 4.828814 7.990498 10.192981 3.483507 7.232084 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524379 0.000000 14 C 1.526015 3.890905 3.053866 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166210 3.065172 1.390071 3.838191 4.484123 17 C 3.538681 3.648950 1.392209 3.573294 4.871563 18 C 3.660040 4.401529 5.861304 4.259337 2.213818 19 C 4.436958 4.368954 2.443201 4.849399 5.816467 20 C 4.712738 4.803817 2.431764 4.633092 6.126479 21 C 4.793301 2.523224 3.432255 5.994420 5.377191 22 C 3.901908 4.474042 6.137318 4.769765 2.429245 23 C 5.049990 5.066194 2.783843 5.155511 6.497265 24 C 4.920036 5.545512 6.994402 5.290151 3.574140 25 C 5.581893 3.464105 3.998206 6.491668 6.157275 26 C 6.148230 6.642050 8.275873 6.582621 4.716053 27 C 5.194221 5.858408 7.019223 5.293078 4.109439 28 C 7.334995 7.787890 9.378127 7.641134 5.960171 29 C 6.552636 7.128940 8.285244 6.557589 5.491146 30 C 7.512741 8.005027 9.386613 7.634156 6.288140 31 C 8.884455 9.334663 10.684530 8.932033 7.696549 32 H 1.090399 2.801878 2.632334 2.152491 2.108865 33 H 2.847038 1.088493 3.444001 4.169689 2.625813 34 H 2.715827 1.085470 2.893234 4.193722 3.015675 35 H 2.153326 4.161708 3.516799 1.086999 2.720662 36 H 2.163783 4.222155 2.678455 1.088682 3.432408 37 H 2.157582 4.687469 3.994210 1.088447 2.727141 38 H 3.217930 2.428217 2.676498 3.756504 3.736840 39 H 3.718749 3.897132 2.125242 3.561655 4.885985 40 H 5.153797 5.039874 3.415774 5.639968 6.466157 41 H 5.587939 5.716723 3.414003 5.323912 6.974932 42 H 4.944824 2.859054 3.758614 6.230491 5.517230 43 H 4.933333 5.330101 7.130681 5.814602 3.485154 44 H 6.436050 4.443752 4.779768 7.212174 7.011277 45 H 6.334671 6.772630 8.533176 6.911544 4.843303 46 H 4.540589 5.304126 6.188352 4.506050 3.702658 47 H 8.272259 8.666149 10.353220 8.624344 6.853510 48 H 7.012702 7.594273 8.542610 6.864623 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619217 6.743745 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081504 2.420999 0.000000 21 C 3.411192 4.181967 6.837485 4.138593 4.803806 22 C 6.632004 7.218705 1.368586 7.986007 8.492540 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888508 7.715629 1.466494 9.231795 9.083904 25 C 4.525960 4.134929 7.348156 5.119647 4.765484 26 C 9.090188 9.062555 2.502832 10.451131 10.430093 27 C 8.093187 7.501547 2.474533 9.380404 8.865639 28 C 10.282686 10.052190 3.768504 11.633542 11.429613 29 C 9.409123 8.664369 3.750664 10.677798 10.015457 30 C 10.430345 9.878542 4.258801 11.741208 11.246264 31 C 11.773295 11.093279 5.685438 13.068108 12.448824 32 H 2.762544 3.831380 4.305309 3.980932 4.797671 33 H 4.117856 4.453414 3.632037 5.440120 5.703949 34 H 2.948167 4.200642 4.652255 4.234416 5.202573 35 H 4.557081 3.782183 4.045580 5.572175 4.940097 36 H 3.380211 2.937131 5.318560 4.155159 3.786873 37 H 4.559449 4.569073 4.300684 5.512996 5.517435 38 H 3.949047 2.841755 4.896189 4.994365 4.150329 39 H 3.343374 1.079620 6.517734 3.859914 2.142392 40 H 2.146495 3.859172 8.638275 1.078888 3.402966 41 H 3.828963 2.159402 8.837536 3.391557 1.079594 42 H 3.353971 4.695491 7.066790 4.018130 5.210596 43 H 7.544367 8.250335 2.210335 8.890064 9.512599 44 H 5.393434 4.647774 8.085991 5.858483 5.159872 45 H 9.205896 9.448165 2.733119 10.573894 10.793904 46 H 7.340241 6.554604 2.660498 8.578744 7.902912 47 H 11.206775 11.074422 4.640828 12.568408 12.452205 48 H 9.752115 8.752597 4.615231 10.962328 10.065366 21 22 23 24 25 21 C 0.000000 22 C 6.794853 0.000000 23 C 4.761398 8.801249 0.000000 24 C 7.897749 2.531738 9.738491 0.000000 25 C 2.087250 7.657518 5.201907 8.123945 0.000000 26 C 8.912029 3.017550 11.033365 1.399133 9.211110 27 C 8.144870 3.765027 9.693226 1.398743 8.035651 28 C 9.995919 4.397302 12.130001 2.417581 10.092666 29 C 9.316045 4.943855 10.919520 2.418359 9.028084 30 C 10.183269 5.202022 12.082845 2.792499 10.012900 31 C 11.438769 6.605202 13.347847 4.219156 11.126548 32 H 4.767295 4.221141 4.829877 5.677536 5.908266 33 H 3.238136 3.781270 6.088228 4.663602 3.880106 34 H 2.642261 4.407046 5.187304 5.938896 4.126774 35 H 6.316353 4.846943 5.700848 4.826868 6.494391 36 H 5.972326 5.788620 4.296141 6.344578 6.424866 37 H 6.863767 4.692655 5.909353 5.329424 7.510092 38 H 3.744356 5.590721 5.039704 5.600782 3.221238 39 H 4.667696 7.183081 3.362910 7.319401 4.212411 40 H 4.590469 8.503287 2.156440 9.960131 5.817963 41 H 5.634736 9.354095 2.137071 9.741053 5.273033 42 H 1.077113 6.822931 4.896182 8.239801 3.143660 43 H 7.510839 1.076284 9.768628 2.937796 8.441413 44 H 3.128142 8.504651 5.726856 8.733902 1.077067 45 H 8.999053 2.718873 11.276373 2.156665 9.516259 46 H 7.570020 4.027604 8.793645 2.139527 7.359044 47 H 10.825993 5.055029 13.115506 3.397024 10.980408 48 H 9.690988 5.882260 11.071098 3.398115 9.190979 26 27 28 29 30 26 C 0.000000 27 C 2.409107 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798887 6.118555 8.060098 7.492985 8.367612 33 H 5.703036 5.019600 6.813388 6.250754 7.054014 34 H 6.926568 6.458926 8.164622 7.770933 8.541777 35 H 6.179486 4.575999 7.105040 5.757863 6.928359 36 H 7.654753 6.269170 8.695747 7.498858 8.631320 37 H 6.517846 5.458032 7.591128 6.698822 7.673537 38 H 6.893544 5.307905 7.760130 6.386413 7.542545 39 H 8.694931 6.927782 9.576781 7.998598 9.270930 40 H 11.122732 10.214133 12.353511 11.538816 12.548572 41 H 11.112801 9.389703 12.037531 10.459814 11.744341 42 H 9.189164 8.640752 10.351866 9.866966 10.664752 43 H 2.907818 4.307816 4.240811 5.305469 5.281128 44 H 9.823850 8.506268 10.604117 9.391128 10.408784 45 H 1.080614 3.394026 2.125300 3.863584 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372389 3.318447 0.000000 34 H 9.911853 2.561014 1.772582 0.000000 35 H 8.163807 3.051389 4.246990 4.686942 0.000000 36 H 9.900555 2.502254 4.720187 4.512600 1.770709 37 H 8.970831 2.478025 4.895068 4.821553 1.768282 38 H 8.715580 4.021781 2.545520 3.482430 3.454949 39 H 10.417547 4.279218 4.488035 4.651783 3.449031 40 H 13.901903 4.516218 6.118421 4.701564 6.455071 41 H 12.882421 5.766749 6.551515 6.203974 5.486523 42 H 11.966192 4.685984 3.630046 2.540457 6.708437 43 H 6.613988 5.154435 4.596488 5.166904 5.905074 44 H 11.435244 6.842522 4.767329 5.174756 7.103105 45 H 4.570224 6.834379 5.857726 6.893433 6.666072 46 H 4.584428 5.546681 4.583420 6.002965 3.685509 47 H 2.667837 8.937480 7.673696 8.976865 8.132727 48 H 2.667356 8.015640 6.771190 8.334084 5.953150 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935822 4.793014 0.000000 39 H 3.063015 4.609916 2.380270 0.000000 40 H 4.976345 6.180872 5.966166 4.938722 0.000000 41 H 4.437155 6.202115 4.704954 2.493162 4.286208 42 H 6.206787 6.988929 4.556950 5.337475 4.234666 43 H 6.830252 5.665619 6.565834 8.234528 9.341557 44 H 7.102225 8.264602 3.738050 4.568019 6.585546 45 H 7.990456 6.771022 7.381303 9.192135 11.158467 46 H 5.410908 4.801484 4.454210 5.926753 9.462293 47 H 9.691127 8.522474 8.767275 10.625003 13.251750 48 H 7.718604 7.074488 6.512880 7.983328 11.879010 41 42 43 44 45 41 H 0.000000 42 H 6.127766 0.000000 43 H 10.392975 7.469425 0.000000 44 H 5.467084 4.156406 9.292240 0.000000 45 H 11.550015 9.156979 2.243609 10.206066 0.000000 46 H 8.379822 8.124977 4.776835 7.802321 4.282164 47 H 13.082070 11.137134 4.688178 11.499414 2.448148 48 H 10.403709 10.326811 6.323737 9.446170 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901103 0.0620181 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3308796143 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2910641405 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 31. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2251 2034. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 31. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3329 2932. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000598 -0.000003136 -0.000001979 2 9 0.000000444 -0.000003366 -0.000000743 3 9 0.000000038 0.000000044 -0.000000587 4 8 -0.000000311 0.000001600 0.000000565 5 7 -0.000000602 -0.000002083 0.000002776 6 7 0.000000311 0.000000101 -0.000001325 7 7 -0.000000813 0.000000041 0.000004228 8 7 -0.000000903 -0.000001994 0.000004863 9 7 -0.000000437 0.000004687 0.000000401 10 6 -0.000000065 -0.000000355 0.000000185 11 6 0.000000475 -0.000000632 -0.000001870 12 6 -0.000000145 -0.000001926 0.000001297 13 6 0.000000146 -0.000000164 -0.000000062 14 6 0.000000572 0.000001064 -0.000003003 15 6 0.000000480 -0.000001097 -0.000001787 16 6 0.000000306 -0.000001591 -0.000000675 17 6 -0.000000124 0.000001422 0.000000143 18 6 0.000000456 -0.000000522 -0.000001314 19 6 0.000000010 -0.000001689 -0.000000897 20 6 -0.000000144 0.000001516 0.000000017 21 6 -0.000000313 -0.000002779 0.000003708 22 6 0.000000499 -0.000002642 -0.000001752 23 6 0.000000292 -0.000000053 -0.000000146 24 6 -0.000000005 0.000000446 -0.000001079 25 6 -0.000001220 -0.000000612 0.000005032 26 6 0.000000240 -0.000000200 -0.000001118 27 6 -0.000000056 0.000002298 -0.000000399 28 6 0.000000103 0.000000890 -0.000000867 29 6 -0.000000071 0.000003435 -0.000000150 30 6 -0.000000123 0.000002623 -0.000000159 31 6 -0.000000240 0.000004008 0.000000048 32 1 0.000000615 -0.000001836 -0.000002326 33 1 -0.000000244 -0.000001632 0.000001610 34 1 0.000000037 -0.000003160 0.000000807 35 1 0.000000395 0.000002201 -0.000002587 36 1 0.000000563 0.000001320 -0.000003213 37 1 0.000000907 0.000000702 -0.000004434 38 1 -0.000000452 0.000001417 0.000001875 39 1 -0.000000253 0.000002617 0.000000442 40 1 0.000000475 -0.000002876 -0.000001012 41 1 -0.000000241 0.000002787 0.000000249 42 1 -0.000000454 -0.000004234 0.000003142 43 1 0.000000585 -0.000003428 -0.000001675 44 1 -0.000001379 0.000000436 0.000006254 45 1 0.000000383 -0.000001672 -0.000001260 46 1 -0.000000096 0.000002869 -0.000000569 47 1 0.000000105 0.000000305 -0.000000728 48 1 -0.000000340 0.000004853 0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006254 RMS 0.000001820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000058 Search for a local minimum. Step number 162 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 DE= 9.09D-13 DEPred=-1.41D-11 R=-6.46D-02 Trust test=-6.46D-02 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-4.37649974D-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= 1.41320465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003731 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 -0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 -0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 -0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 -0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 -0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 -0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 -0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 -0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 -0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 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 0.000248 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.554313D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747130 -1.563769 2.599357 2 9 0 -3.557641 -0.956614 1.729434 3 9 0 -6.923129 -0.957280 -1.513400 4 8 0 -0.782902 0.324083 -1.209762 5 7 0 -2.191443 1.985876 0.816334 6 7 0 1.565466 -1.040962 0.233174 7 7 0 -1.983723 2.729469 -0.291372 8 7 0 -3.807499 3.454276 0.812046 9 7 0 8.668227 0.759168 -1.745509 10 6 0 -1.504157 -0.181156 -0.113049 11 6 0 -0.862871 -1.542497 0.272664 12 6 0 -1.381599 0.814057 1.060320 13 6 0 -2.968661 -0.393866 -0.487142 14 6 0 -0.774670 -2.470218 -0.935755 15 6 0 0.493708 -1.360424 0.886716 16 6 0 -3.929640 -0.773779 0.442633 17 6 0 -3.407233 -0.212316 -1.795936 18 6 0 2.658687 -0.932243 1.061402 19 6 0 -5.260512 -0.969853 0.133252 20 6 0 -4.733910 -0.398510 -2.159670 21 6 0 -3.287263 2.421197 1.450453 22 6 0 2.399404 -1.179312 2.382294 23 6 0 -5.637024 -0.774500 -1.183372 24 6 0 3.956220 -0.572928 0.480106 25 6 0 -2.977914 3.597057 -0.246094 26 6 0 5.120897 -0.526544 1.254024 27 6 0 4.038266 -0.268021 -0.882532 28 6 0 6.333167 -0.183613 0.688076 29 6 0 5.245820 0.075524 -1.460230 30 6 0 6.401972 0.119886 -0.675902 31 6 0 7.652157 0.472730 -1.265724 32 1 0 -1.515928 -1.984385 1.025806 33 1 0 -0.339406 1.116158 1.146254 34 1 0 -1.705985 0.376735 1.999346 35 1 0 -0.102080 -2.047196 -1.677538 36 1 0 -1.756508 -2.606824 -1.385824 37 1 0 -0.393718 -3.443808 -0.632913 38 1 0 -1.027706 1.259995 -1.300215 39 1 0 -2.679607 0.076287 -2.539473 40 1 0 -5.971672 -1.260264 0.890822 41 1 0 -5.066797 -0.256799 -3.176836 42 1 0 -3.654542 1.967371 2.355616 43 1 0 3.074141 -1.158210 3.220549 44 1 0 -3.100046 4.356491 -1.000029 45 1 0 5.085400 -0.764425 2.307532 46 1 0 3.139019 -0.303899 -1.478817 47 1 0 7.227488 -0.151432 1.293072 48 1 0 5.300216 0.310102 -2.513407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433560 0.000000 3 F 8.724418 4.673594 0.000000 4 O 4.518227 4.240075 6.279847 0.000000 5 N 4.941089 3.370237 6.039759 2.974998 0.000000 6 N 2.557699 5.337803 8.666820 3.075751 4.859650 7 N 5.851988 4.488662 6.283567 2.841003 1.350219 8 N 7.008559 4.512203 5.880194 4.799375 2.183541 9 N 9.328327 12.825404 15.687271 9.476295 11.224985 10 C 3.786430 2.865811 5.650541 1.406505 2.456042 11 C 2.829498 3.118850 6.345016 2.384974 3.809212 12 C 3.543187 2.884120 6.361622 2.398288 1.445178 13 C 4.970136 2.361524 4.124132 2.411467 2.822462 14 C 3.954054 4.139947 6.358160 2.807715 4.993380 15 C 1.743190 4.157724 7.805931 2.976998 4.291004 16 C 5.210347 1.351913 3.580603 3.719902 3.282785 17 C 6.197076 3.606222 3.605042 2.741977 3.624106 18 C 2.533413 6.252168 9.921766 4.310578 5.665619 19 C 6.521209 2.334039 2.340068 4.850459 4.315335 20 C 7.351732 4.101246 2.350015 4.127339 4.583234 21 C 5.785867 3.400080 5.780836 4.212655 1.338818 22 C 1.710243 5.996850 10.106204 5.028930 5.791936 23 C 7.462534 3.583495 1.340296 4.976955 4.846703 24 C 3.971303 7.626673 11.067160 5.110730 6.667405 25 C 6.971848 4.997470 6.157335 4.056981 2.084033 26 C 4.692078 8.702183 12.365384 6.453576 7.744298 27 C 4.963274 8.061907 11.001149 4.868401 6.839260 28 C 6.063138 9.975473 13.460106 7.382275 8.797279 29 C 6.277399 9.420201 12.212814 6.039040 8.009062 30 C 6.748278 10.302349 13.394776 7.207574 8.919388 31 C 8.171021 11.690748 14.647363 8.436555 10.174530 32 H 2.788263 2.391652 6.061381 3.296075 4.032762 33 H 3.236368 3.872147 7.397183 2.524853 2.072510 34 H 3.184861 2.297674 6.429431 3.339645 2.055364 35 H 4.387105 4.973703 6.909527 2.511035 5.181747 36 H 4.820563 3.958801 5.425057 3.093400 5.111904 37 H 3.909431 4.666608 7.042109 3.831608 5.900306 38 H 5.131310 4.526886 6.302203 0.971618 2.522096 39 H 6.390608 4.478994 4.486488 2.329597 3.891822 40 H 6.939273 2.573522 2.603335 5.817727 4.983283 41 H 8.299055 5.180616 2.589143 4.749585 5.407648 42 H 5.648281 2.991853 5.848636 4.864015 2.123768 43 H 2.442404 6.800338 11.063275 6.058188 6.587253 44 H 7.925012 5.990696 6.566253 4.655476 3.121626 45 H 4.420939 8.664484 12.603233 6.927710 7.920875 46 H 4.892843 7.454138 10.083399 3.980982 6.238960 47 H 6.759891 10.823944 14.448725 8.405751 9.670142 48 H 7.098052 9.902924 12.329495 6.221255 8.367817 6 7 8 9 10 6 N 0.000000 7 N 5.204618 0.000000 8 N 7.029296 2.251451 0.000000 9 N 7.589787 10.929805 13.017236 0.000000 10 C 3.206513 2.955253 4.401993 10.345363 0.000000 11 C 2.479903 4.452431 5.824903 10.010620 1.553470 12 C 3.579170 2.420420 3.594077 10.434304 1.543458 13 C 4.636366 3.280801 4.147256 11.761383 1.526421 14 C 2.980840 5.377154 6.881314 10.012639 2.539449 15 C 1.295314 4.924711 6.456569 8.845566 2.526196 16 C 5.505583 4.074078 4.245920 12.878049 2.557919 17 C 5.434306 3.597804 4.517264 12.114580 2.540626 18 C 1.375832 6.065485 7.817627 6.845012 4.390073 19 C 6.827080 4.960105 4.705839 14.160827 3.846155 20 C 6.769090 4.564901 4.953109 13.458418 3.829779 21 C 6.084184 2.197317 1.321159 12.486403 3.520830 22 C 2.309396 6.452818 7.903256 7.752072 4.739287 23 C 7.345303 5.140046 5.021095 14.398206 4.310248 24 C 2.448619 6.839878 8.752364 5.378741 5.506454 25 C 6.510239 1.320293 1.352130 12.080333 4.057653 26 C 3.734682 7.966523 9.785628 4.820146 6.773442 27 C 2.820812 6.752686 8.847774 4.820413 5.596258 28 C 4.865487 8.866568 10.774169 3.501954 7.878164 29 C 4.202280 7.789476 9.926821 3.501660 6.887886 30 C 5.056261 8.790772 10.842760 2.586243 7.931854 31 C 6.448703 9.944467 12.022082 1.159586 9.251720 32 H 3.318629 4.916727 5.905592 10.905241 2.132783 33 H 3.019175 2.715386 4.195969 9.467164 2.150700 34 H 3.978897 3.295434 3.911176 11.036053 2.194125 35 H 2.728376 5.317759 7.084796 9.208615 2.809902 36 H 4.013550 5.452108 6.765657 10.960583 2.750910 37 H 3.219033 6.383896 7.831051 10.050956 3.485432 38 H 3.790808 2.022644 4.123561 9.719066 1.926989 39 H 5.191960 3.546490 4.890360 11.396053 2.708411 40 H 7.568953 5.763618 5.188134 15.011828 4.704351 41 H 7.498666 5.171948 5.591876 13.846724 4.699460 42 H 6.387748 3.221642 2.148695 13.043375 3.915946 43 H 3.348770 7.282145 8.627449 7.722168 5.747027 44 H 7.240186 2.096561 2.144317 12.328370 4.891199 45 H 4.095042 8.302655 9.955780 5.620065 7.044265 46 H 2.439312 6.070736 8.223505 5.636788 4.841433 47 H 5.828649 9.780413 11.619099 3.483948 8.844190 48 H 4.828813 7.990403 10.192886 3.483507 7.232050 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053864 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166209 3.065171 1.390071 3.838188 4.484124 17 C 3.538681 3.648950 1.392209 3.573293 4.871562 18 C 3.660040 4.401531 5.861304 4.259337 2.213818 19 C 4.436958 4.368953 2.443202 4.849397 5.816468 20 C 4.712737 4.803816 2.431764 4.633090 6.126478 21 C 4.793301 2.523224 3.432254 5.994419 5.377193 22 C 3.901908 4.474049 6.137321 4.769763 2.429245 23 C 5.049990 5.066193 2.783843 5.155508 6.497265 24 C 4.920034 5.545510 6.994398 5.290151 3.574139 25 C 5.581892 3.464106 3.998206 6.491667 6.157275 26 C 6.148228 6.642077 8.275881 6.582607 4.716052 27 C 5.194220 5.858371 7.019202 5.293096 4.109437 28 C 7.334992 7.787909 9.378131 7.641122 5.960170 29 C 6.552634 7.128905 8.285223 6.557605 5.491144 30 C 7.512739 8.005019 9.386604 7.634158 6.288138 31 C 8.884452 9.334653 10.684519 8.932035 7.696548 32 H 1.090399 2.801876 2.632336 2.152491 2.108864 33 H 2.847037 1.088493 3.444000 4.169690 2.625813 34 H 2.715828 1.085470 2.893233 4.193722 3.015678 35 H 2.153325 4.161706 3.516792 1.086999 2.720665 36 H 2.163783 4.222156 2.678456 1.088682 3.432408 37 H 2.157582 4.687468 3.994212 1.088447 2.727139 38 H 3.217931 2.428215 2.676499 3.756507 3.736839 39 H 3.718749 3.897132 2.125242 3.561654 4.885983 40 H 5.153796 5.039872 3.415773 5.639964 6.466157 41 H 5.587939 5.716722 3.414003 5.323910 6.974931 42 H 4.944825 2.859056 3.758611 6.230489 5.517234 43 H 4.933333 5.330107 7.130684 5.814601 3.485154 44 H 6.436051 4.443753 4.779770 7.212174 7.011275 45 H 6.334668 6.772681 8.533194 6.911517 4.843301 46 H 4.540587 5.304058 6.188316 4.506087 3.702656 47 H 8.272256 8.666183 10.353231 8.624325 6.853509 48 H 7.012700 7.594218 8.542578 6.864650 6.119968 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619217 6.743743 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749483 1.388180 8.081502 2.420999 0.000000 21 C 3.411191 4.181964 6.837488 4.138593 4.803804 22 C 6.632008 7.218706 1.368586 7.986011 8.492541 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888506 7.715624 1.466493 9.231793 9.083898 25 C 4.525962 4.134930 7.348154 5.119651 4.765485 26 C 9.090197 9.062560 2.502832 10.451139 10.430097 27 C 8.093169 7.501525 2.474532 9.380387 8.865618 28 C 10.282691 10.052191 3.768504 11.633547 11.429612 29 C 9.409105 8.664345 3.750663 10.677781 10.015435 30 C 10.430338 9.878530 4.258800 11.741201 11.246252 31 C 11.773287 11.093265 5.685438 13.068099 12.448810 32 H 2.762546 3.831382 4.305309 3.980934 4.797673 33 H 4.117854 4.453413 3.632039 5.440119 5.703948 34 H 2.948166 4.200642 4.652260 4.234415 5.202572 35 H 4.557074 3.782174 4.045584 5.572167 4.940087 36 H 3.380208 2.937134 5.318561 4.155155 3.786873 37 H 4.559451 4.569075 4.300679 5.512998 5.517436 38 H 3.949047 2.841757 4.896186 4.994366 4.150331 39 H 3.343374 1.079620 6.517730 3.859915 2.142392 40 H 2.146494 3.859172 8.638275 1.078888 3.402966 41 H 3.828962 2.159402 8.837533 3.391557 1.079593 42 H 3.353967 4.695486 7.066797 4.018125 5.210590 43 H 7.544372 8.250336 2.210335 8.890069 9.512600 44 H 5.393438 4.647776 8.085988 5.858487 5.159875 45 H 9.205915 9.448179 2.733118 10.573910 10.793916 46 H 7.340210 6.554568 2.660497 8.578717 7.902880 47 H 11.206787 11.074429 4.640827 12.568419 12.452210 48 H 9.752087 8.752563 4.615230 10.962302 10.065334 21 22 23 24 25 21 C 0.000000 22 C 6.794864 0.000000 23 C 4.761396 8.801251 0.000000 24 C 7.897747 2.531739 9.738487 0.000000 25 C 2.087250 7.657523 5.201909 8.123937 0.000000 26 C 8.912066 3.017553 11.033370 1.399133 9.211144 27 C 8.144820 3.765025 9.693208 1.398743 8.035587 28 C 9.995946 4.397305 12.130002 2.417581 10.092689 29 C 9.315995 4.943854 10.919500 2.418359 9.028018 30 C 10.183256 5.202022 12.082835 2.792499 10.012878 31 C 11.438753 6.605202 13.347836 4.219156 11.126521 32 H 4.767296 4.221140 4.829878 5.677534 5.908267 33 H 3.238136 3.781277 6.088227 4.663600 3.880105 34 H 2.642263 4.407056 5.187302 5.938898 4.126776 35 H 6.316348 4.846946 5.700839 4.826872 6.494385 36 H 5.972326 5.788619 4.296138 6.344579 6.424870 37 H 6.863768 4.692648 5.909355 5.329420 7.510092 38 H 3.744351 5.590722 5.039706 5.600774 3.221232 39 H 4.667693 7.183082 3.362910 7.319394 4.212410 40 H 4.590468 8.503290 2.156441 9.960128 5.817966 41 H 5.634733 9.354096 2.137071 9.741047 5.273034 42 H 1.077113 6.822946 4.896175 8.239804 3.143660 43 H 7.510849 1.076284 9.768631 2.937797 8.441419 44 H 3.128142 8.504655 5.726861 8.733891 1.077067 45 H 8.999125 2.718878 11.276386 2.156665 9.516331 46 H 7.569932 4.027600 8.793616 2.139527 7.358935 47 H 10.826042 5.055032 13.115513 3.397024 10.980457 48 H 9.690909 5.882258 11.071070 3.398115 9.190877 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798884 6.118556 8.060095 7.492985 8.367610 33 H 5.703069 5.019556 6.813411 6.250714 7.054005 34 H 6.926596 6.458897 8.164642 7.770906 8.541773 35 H 6.179476 4.576021 7.105032 5.757882 6.928363 36 H 7.654741 6.269188 8.695738 7.498875 8.631323 37 H 6.517816 5.458060 7.591104 6.698846 7.673537 38 H 6.893561 5.307859 7.760140 6.386369 7.542529 39 H 8.694934 6.927757 9.576780 7.998572 9.270915 40 H 11.122740 10.214117 12.353516 11.538800 12.548566 41 H 11.112803 9.389682 12.037528 10.459792 11.744328 42 H 9.189203 8.640711 10.351897 9.866925 10.664745 43 H 2.907823 4.307813 4.240815 5.305467 5.281129 44 H 9.823883 8.506198 10.604139 9.391056 10.408758 45 H 1.080614 3.394026 2.125301 3.863583 3.378793 46 H 3.383169 1.079579 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764338 0.000000 33 H 8.372378 3.318445 0.000000 34 H 9.911847 2.561013 1.772583 0.000000 35 H 8.163812 3.051389 4.246991 4.686942 0.000000 36 H 9.900559 2.502252 4.720190 4.512599 1.770709 37 H 8.970832 2.478027 4.895066 4.821554 1.768282 38 H 8.715561 4.021782 2.545517 3.482429 3.454948 39 H 10.417531 4.279220 4.488034 4.651783 3.449022 40 H 13.901895 4.516218 6.118419 4.701562 6.455063 41 H 12.882405 5.766751 6.551515 6.203973 5.486513 42 H 11.966182 4.685984 3.630048 2.540459 6.708433 43 H 6.613989 5.154434 4.596494 5.166913 5.905077 44 H 11.435212 6.842524 4.767328 5.174757 7.103099 45 H 4.570224 6.834372 5.857787 6.893484 6.666051 46 H 4.584428 5.546683 4.583340 6.002911 3.685553 47 H 2.667837 8.937476 7.673737 8.976899 8.132713 48 H 2.667356 8.015642 6.771129 8.334040 5.953179 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935831 4.793016 0.000000 39 H 3.063021 4.609916 2.380273 0.000000 40 H 4.976338 6.180874 5.966167 4.938723 0.000000 41 H 4.437156 6.202116 4.704957 2.493162 4.286208 42 H 6.206784 6.988930 4.556945 5.337471 4.234660 43 H 6.830251 5.665613 6.565834 8.234528 9.341562 44 H 7.102231 8.264602 3.738046 4.568020 6.585551 45 H 7.990432 6.770970 7.381340 9.192147 11.158484 46 H 5.410942 4.801542 4.454129 5.926713 9.462268 47 H 9.691110 8.522437 8.767298 10.625007 13.251760 48 H 7.718631 7.074530 6.512813 7.983290 11.878985 41 42 43 44 45 41 H 0.000000 42 H 6.127759 0.000000 43 H 10.392976 7.469441 0.000000 44 H 5.467087 4.156406 9.292244 0.000000 45 H 11.550025 9.157052 2.243620 10.206138 0.000000 46 H 8.379791 8.124902 4.776830 7.802205 4.282163 47 H 13.082073 11.137187 4.688184 11.499463 2.448149 48 H 10.403676 10.326743 6.323734 9.446056 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901097 0.0620183 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3313431338 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2915276544 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 487. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 487 433. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 487. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3633 238. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000695 -0.000003381 -0.000002056 2 9 0.000000346 -0.000003268 -0.000000917 3 9 0.000000187 0.000000048 -0.000000470 4 8 -0.000000142 0.000001155 0.000000702 5 7 -0.000000429 -0.000001325 0.000003171 6 7 0.000000268 0.000000153 -0.000001464 7 7 -0.000000841 -0.000000418 0.000003635 8 7 -0.000000969 -0.000002349 0.000005285 9 7 -0.000000357 0.000004867 0.000000347 10 6 0.000000098 -0.000000206 -0.000000145 11 6 0.000000389 -0.000000595 -0.000001819 12 6 -0.000000185 -0.000001687 0.000001381 13 6 -0.000000066 -0.000000235 -0.000000200 14 6 0.000000609 0.000000972 -0.000003180 15 6 0.000000390 -0.000000996 -0.000001657 16 6 0.000000151 -0.000001835 -0.000000418 17 6 -0.000000129 0.000001416 0.000000158 18 6 0.000000200 -0.000000815 -0.000001379 19 6 0.000000522 -0.000001661 -0.000000481 20 6 -0.000000068 0.000001538 0.000000023 21 6 -0.000000876 -0.000002967 0.000003582 22 6 0.000000538 -0.000002350 -0.000001547 23 6 -0.000000129 -0.000000004 -0.000000669 24 6 0.000000369 0.000000507 -0.000000880 25 6 -0.000000908 -0.000000432 0.000005351 26 6 0.000000223 -0.000000251 -0.000000925 27 6 -0.000000002 0.000002329 -0.000000773 28 6 0.000000067 0.000000854 -0.000000468 29 6 -0.000000294 0.000003414 -0.000000320 30 6 -0.000000123 0.000002797 -0.000000398 31 6 -0.000000303 0.000003682 0.000000118 32 1 0.000000638 -0.000001767 -0.000002430 33 1 -0.000000241 -0.000001626 0.000001688 34 1 0.000000048 -0.000003144 0.000000760 35 1 0.000000414 0.000002195 -0.000002584 36 1 0.000000616 0.000001363 -0.000003154 37 1 0.000000878 0.000000748 -0.000004403 38 1 -0.000000550 0.000001452 0.000001926 39 1 -0.000000294 0.000002613 0.000000500 40 1 0.000000339 -0.000002896 -0.000001024 41 1 -0.000000231 0.000002787 0.000000228 42 1 -0.000000296 -0.000004121 0.000003005 43 1 0.000000588 -0.000003418 -0.000001691 44 1 -0.000001322 0.000000455 0.000006157 45 1 0.000000405 -0.000001602 -0.000001416 46 1 -0.000000047 0.000002835 -0.000000532 47 1 0.000000157 0.000000337 -0.000000691 48 1 -0.000000335 0.000004832 0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006157 RMS 0.000001819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000060 Search for a local minimum. Step number 163 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 DE= -4.27D-11 DEPred=-1.55D-11 R= 2.75D+00 Trust test= 2.75D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-4.76851293D-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= 1.41320464D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003862 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 -0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 -0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 -0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 -0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 0.00000 0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 -0.00000 0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 0.00000 0.00000 0.00000 0.00000 2.64378 R48 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 -0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 0.00000 0.00000 0.00000 0.00000 1.56033 A2 1.86440 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00001 -0.00001 0.00713 D103 0.00222 0.00000 0.00000 -0.00000 -0.00000 0.00222 D104 -3.13415 -0.00000 0.00000 -0.00001 -0.00001 -3.13416 D105 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D106 0.00050 -0.00000 0.00000 0.00000 0.00000 0.00050 D107 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D108 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D109 -0.00167 -0.00000 0.00000 0.00000 0.00000 -0.00166 D110 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D111 3.13478 -0.00000 0.00000 0.00001 0.00001 3.13478 D112 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D113 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D114 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D115 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13902 0.00000 0.00000 0.00000 0.00000 3.13903 D120 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D121 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000257 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.673179D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563775 2.599344 2 9 0 -3.557639 -0.956624 1.729430 3 9 0 -6.923133 -0.957273 -1.513398 4 8 0 -0.782905 0.324093 -1.209764 5 7 0 -2.191445 1.985873 0.816349 6 7 0 1.565467 -1.040962 0.233164 7 7 0 -1.983733 2.729472 -0.291355 8 7 0 -3.807504 3.454269 0.812078 9 7 0 8.668240 0.759151 -1.745502 10 6 0 -1.504158 -0.181152 -0.113052 11 6 0 -0.862871 -1.542495 0.272650 12 6 0 -1.381599 0.814053 1.060324 13 6 0 -2.968663 -0.393862 -0.487144 14 6 0 -0.774668 -2.470207 -0.935776 15 6 0 0.493708 -1.360425 0.886704 16 6 0 -3.929640 -0.773783 0.442630 17 6 0 -3.407238 -0.212303 -1.795935 18 6 0 2.658687 -0.932242 1.061394 19 6 0 -5.260512 -0.969855 0.133251 20 6 0 -4.733916 -0.398496 -2.159669 21 6 0 -3.287264 2.421187 1.450475 22 6 0 2.399401 -1.179313 2.382286 23 6 0 -5.637028 -0.774493 -1.183372 24 6 0 3.956222 -0.572928 0.480102 25 6 0 -2.977925 3.597058 -0.246065 26 6 0 5.120884 -0.526475 1.254039 27 6 0 4.038287 -0.268093 -0.882551 28 6 0 6.333157 -0.183550 0.688094 29 6 0 5.245843 0.075446 -1.460247 30 6 0 6.401980 0.119875 -0.675900 31 6 0 7.652168 0.472713 -1.265718 32 1 0 -1.515927 -1.984390 1.025788 33 1 0 -0.339406 1.116155 1.146257 34 1 0 -1.705981 0.376724 1.999347 35 1 0 -0.102073 -2.047181 -1.677553 36 1 0 -1.756504 -2.606806 -1.385850 37 1 0 -0.393720 -3.443801 -0.632940 38 1 0 -1.027713 1.260004 -1.300212 39 1 0 -2.679614 0.076306 -2.539472 40 1 0 -5.971672 -1.260272 0.890819 41 1 0 -5.066804 -0.256778 -3.176833 42 1 0 -3.654536 1.967355 2.355639 43 1 0 3.074137 -1.158217 3.220542 44 1 0 -3.100062 4.356496 -0.999995 45 1 0 5.085373 -0.764292 2.307560 46 1 0 3.139051 -0.304024 -1.478851 47 1 0 7.227466 -0.151314 1.293104 48 1 0 5.300253 0.309966 -2.513435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433555 0.000000 3 F 8.724414 4.673594 0.000000 4 O 4.518224 4.240076 6.279848 0.000000 5 N 4.941082 3.370237 6.039760 2.975002 0.000000 6 N 2.557699 5.337803 8.666823 3.075754 4.859653 7 N 5.851984 4.488659 6.283562 2.841005 1.350219 8 N 7.008549 4.512199 5.880193 4.799380 2.183541 9 N 9.328327 12.825410 15.687284 9.476309 11.225002 10 C 3.786427 2.865812 5.650542 1.406504 2.456043 11 C 2.829498 3.118850 6.345016 2.384972 3.809213 12 C 3.543181 2.884121 6.361623 2.398289 1.445177 13 C 4.970132 2.361524 4.124132 2.411467 2.822464 14 C 3.954056 4.139950 6.358164 2.807712 4.993381 15 C 1.743189 4.157723 7.805931 2.976998 4.291004 16 C 5.210342 1.351913 3.580603 3.719903 3.282787 17 C 6.197074 3.606222 3.605042 2.741978 3.624109 18 C 2.533413 6.252166 9.921767 4.310579 5.665618 19 C 6.521204 2.334039 2.340068 4.850459 4.315336 20 C 7.351730 4.101246 2.350015 4.127340 4.583237 21 C 5.785857 3.400078 5.780837 4.212658 1.338818 22 C 1.710243 5.996844 10.106201 5.028928 5.791928 23 C 7.462530 3.583496 1.340296 4.976956 4.846705 24 C 3.971303 7.626674 11.067165 5.110736 6.667409 25 C 6.971841 4.997467 6.157332 4.056985 2.084032 26 C 4.692076 8.702171 12.365380 6.453566 7.744264 27 C 4.963277 8.061923 11.001166 4.868433 6.839312 28 C 6.063136 9.975464 13.460106 7.382270 8.797255 29 C 6.277401 9.420218 12.212834 6.039070 8.009112 30 C 6.748278 10.302353 13.394786 7.207586 8.919401 31 C 8.171021 11.690753 14.647376 8.436568 10.174546 32 H 2.788264 2.391653 6.061379 3.296074 4.032763 33 H 3.236363 3.872148 7.397184 2.524854 2.072510 34 H 3.184851 2.297675 6.429432 3.339645 2.055364 35 H 4.387103 4.973709 6.909538 2.511035 5.181752 36 H 4.820566 3.958807 5.425061 3.093391 5.111903 37 H 3.909436 4.666607 7.042107 3.831607 5.900306 38 H 5.131309 4.526886 6.302202 0.971618 2.522101 39 H 6.390607 4.478994 4.486488 2.329597 3.891824 40 H 6.939268 2.573523 2.603334 5.817728 4.983284 41 H 8.299053 5.180616 2.589144 4.749586 5.407650 42 H 5.648267 2.991853 5.848642 4.864018 2.123768 43 H 2.442404 6.800332 11.063272 6.058187 6.587246 44 H 7.925006 5.990692 6.566247 4.655480 3.121625 45 H 4.420936 8.664461 12.603221 6.927686 7.920808 46 H 4.892847 7.454167 10.083426 3.981040 6.239051 47 H 6.759888 10.823927 14.448719 8.405737 9.670096 48 H 7.098054 9.902950 12.329524 6.221300 8.367896 6 7 8 9 10 6 N 0.000000 7 N 5.204624 0.000000 8 N 7.029300 2.251452 0.000000 9 N 7.589789 10.929832 13.017260 0.000000 10 C 3.206515 2.955252 4.401994 10.345373 0.000000 11 C 2.479903 4.452430 5.824903 10.010623 1.553470 12 C 3.579172 2.420419 3.594076 10.434315 1.543459 13 C 4.636369 3.280798 4.147257 11.761395 1.526422 14 C 2.980838 5.377153 6.881315 10.012638 2.539450 15 C 1.295314 4.924713 6.456568 8.845568 2.526196 16 C 5.505584 4.074074 4.245919 12.878058 2.557920 17 C 5.434309 3.597800 4.517266 12.114596 2.540626 18 C 1.375832 6.065488 7.817625 6.845012 4.390073 19 C 6.827081 4.960100 4.705838 14.160837 3.846156 20 C 6.769094 4.564897 4.953111 13.458434 3.829780 21 C 6.084186 2.197318 1.321158 12.486421 3.520831 22 C 2.309396 6.452814 7.903246 7.752071 4.739284 23 C 7.345305 5.140041 5.021095 14.398220 4.310249 24 C 2.448621 6.839887 8.752369 5.378741 5.506457 25 C 6.510245 1.320293 1.352131 12.080363 4.057654 26 C 3.734684 7.966493 9.785590 4.820146 6.773431 27 C 2.820812 6.752750 8.847835 4.820413 5.596283 28 C 4.865489 8.866548 10.774141 3.501954 7.878157 29 C 4.202282 7.789540 9.926883 3.501660 6.887909 30 C 5.056263 8.790794 10.842778 2.586243 7.931863 31 C 6.448705 9.944493 12.022105 1.159586 9.251730 32 H 3.318629 4.916726 5.905591 10.905242 2.132782 33 H 3.019177 2.715388 4.195969 9.467175 2.150701 34 H 3.978895 3.295434 3.911175 11.036059 2.194125 35 H 2.728370 5.317763 7.084803 9.208610 2.809906 36 H 4.013548 5.452101 6.765656 10.960579 2.750907 37 H 3.219035 6.383895 7.831051 10.050956 3.485432 38 H 3.790814 2.022647 4.123567 9.719086 1.926988 39 H 5.191965 3.546487 4.890363 11.396071 2.708411 40 H 7.568954 5.763614 5.188132 15.011837 4.704352 41 H 7.498670 5.171944 5.591879 13.846742 4.699460 42 H 6.387746 3.221642 2.148695 13.043386 3.915947 43 H 3.348770 7.282142 8.627440 7.722167 5.747025 44 H 7.240193 2.096561 2.144317 12.328406 4.891199 45 H 4.095046 8.302590 9.955701 5.620065 7.044241 46 H 2.439311 6.070845 8.223609 5.636787 4.841477 47 H 5.828652 9.780370 11.619044 3.483949 8.844175 48 H 4.828814 7.990501 10.192984 3.483507 7.232085 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524379 0.000000 14 C 1.526015 3.890905 3.053866 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166210 3.065172 1.390071 3.838191 4.484123 17 C 3.538681 3.648950 1.392209 3.573294 4.871563 18 C 3.660040 4.401529 5.861304 4.259337 2.213818 19 C 4.436958 4.368954 2.443201 4.849400 5.816467 20 C 4.712738 4.803817 2.431764 4.633092 6.126479 21 C 4.793301 2.523224 3.432255 5.994420 5.377191 22 C 3.901908 4.474042 6.137318 4.769765 2.429245 23 C 5.049990 5.066194 2.783843 5.155511 6.497265 24 C 4.920036 5.545512 6.994402 5.290151 3.574140 25 C 5.581893 3.464105 3.998206 6.491668 6.157275 26 C 6.148230 6.642049 8.275873 6.582622 4.716053 27 C 5.194221 5.858409 7.019224 5.293077 4.109439 28 C 7.334995 7.787890 9.378127 7.641134 5.960172 29 C 6.552637 7.128941 8.285245 6.557588 5.491146 30 C 7.512742 8.005027 9.386613 7.634156 6.288140 31 C 8.884455 9.334663 10.684530 8.932033 7.696549 32 H 1.090399 2.801878 2.632334 2.152491 2.108865 33 H 2.847038 1.088493 3.444001 4.169689 2.625813 34 H 2.715827 1.085470 2.893234 4.193722 3.015674 35 H 2.153326 4.161708 3.516799 1.086999 2.720662 36 H 2.163783 4.222155 2.678455 1.088682 3.432408 37 H 2.157582 4.687469 3.994210 1.088447 2.727141 38 H 3.217929 2.428217 2.676498 3.756504 3.736840 39 H 3.718749 3.897132 2.125242 3.561655 4.885985 40 H 5.153797 5.039874 3.415774 5.639968 6.466157 41 H 5.587939 5.716723 3.414003 5.323912 6.974932 42 H 4.944824 2.859054 3.758614 6.230491 5.517230 43 H 4.933333 5.330101 7.130681 5.814602 3.485154 44 H 6.436050 4.443752 4.779768 7.212174 7.011277 45 H 6.334671 6.772628 8.533175 6.911545 4.843303 46 H 4.540589 5.304128 6.188354 4.506049 3.702658 47 H 8.272259 8.666148 10.353220 8.624345 6.853511 48 H 7.012702 7.594275 8.542611 6.864622 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619216 6.743745 0.000000 19 C 1.380356 2.780337 7.973492 0.000000 20 C 2.749484 1.388180 8.081504 2.420999 0.000000 21 C 3.411192 4.181967 6.837485 4.138593 4.803806 22 C 6.632004 7.218705 1.368586 7.986007 8.492540 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888508 7.715630 1.466494 9.231796 9.083904 25 C 4.525960 4.134929 7.348156 5.119647 4.765484 26 C 9.090188 9.062555 2.502832 10.451131 10.430093 27 C 8.093187 7.501548 2.474533 9.380404 8.865640 28 C 10.282686 10.052190 3.768504 11.633542 11.429613 29 C 9.409124 8.664370 3.750664 10.677799 10.015458 30 C 10.430346 9.878542 4.258801 11.741208 11.246264 31 C 11.773296 11.093280 5.685438 13.068108 12.448825 32 H 2.762544 3.831380 4.305309 3.980932 4.797671 33 H 4.117856 4.453414 3.632037 5.440120 5.703949 34 H 2.948167 4.200642 4.652255 4.234416 5.202573 35 H 4.557081 3.782183 4.045580 5.572175 4.940098 36 H 3.380212 2.937131 5.318560 4.155159 3.786873 37 H 4.559449 4.569073 4.300684 5.512996 5.517435 38 H 3.949047 2.841755 4.896189 4.994365 4.150329 39 H 3.343374 1.079620 6.517734 3.859914 2.142392 40 H 2.146495 3.859172 8.638275 1.078888 3.402966 41 H 3.828963 2.159402 8.837536 3.391557 1.079594 42 H 3.353971 4.695491 7.066790 4.018130 5.210596 43 H 7.544367 8.250335 2.210335 8.890063 9.512599 44 H 5.393434 4.647774 8.085991 5.858482 5.159871 45 H 9.205895 9.448164 2.733119 10.573893 10.793904 46 H 7.340242 6.554606 2.660499 8.578745 7.902913 47 H 11.206774 11.074422 4.640828 12.568408 12.452205 48 H 9.752116 8.752599 4.615231 10.962329 10.065367 21 22 23 24 25 21 C 0.000000 22 C 6.794853 0.000000 23 C 4.761398 8.801249 0.000000 24 C 7.897749 2.531738 9.738491 0.000000 25 C 2.087250 7.657517 5.201907 8.123946 0.000000 26 C 8.912028 3.017550 11.033365 1.399133 9.211109 27 C 8.144872 3.765027 9.693227 1.398743 8.035654 28 C 9.995918 4.397302 12.130001 2.417581 10.092665 29 C 9.316046 4.943855 10.919521 2.418359 9.028086 30 C 10.183269 5.202022 12.082845 2.792499 10.012901 31 C 11.438769 6.605202 13.347848 4.219156 11.126549 32 H 4.767295 4.221141 4.829877 5.677536 5.908266 33 H 3.238136 3.781270 6.088228 4.663602 3.880106 34 H 2.642261 4.407046 5.187304 5.938896 4.126774 35 H 6.316353 4.846943 5.700849 4.826868 6.494391 36 H 5.972326 5.788621 4.296141 6.344578 6.424866 37 H 6.863767 4.692655 5.909353 5.329424 7.510092 38 H 3.744356 5.590721 5.039704 5.600783 3.221238 39 H 4.667696 7.183081 3.362910 7.319402 4.212411 40 H 4.590468 8.503286 2.156440 9.960131 5.817962 41 H 5.634736 9.354095 2.137071 9.741054 5.273033 42 H 1.077113 6.822931 4.896182 8.239801 3.143660 43 H 7.510838 1.076284 9.768628 2.937796 8.441413 44 H 3.128142 8.504651 5.726856 8.733902 1.077067 45 H 8.999051 2.718873 11.276373 2.156665 9.516257 46 H 7.570023 4.027604 8.793646 2.139527 7.359048 47 H 10.825991 5.055028 13.115506 3.397024 10.980407 48 H 9.690991 5.882260 11.071100 3.398115 9.190983 26 27 28 29 30 26 C 0.000000 27 C 2.409107 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798887 6.118555 8.060098 7.492985 8.367612 33 H 5.703035 5.019601 6.813387 6.250755 7.054014 34 H 6.926567 6.458927 8.164621 7.770934 8.541777 35 H 6.179486 4.575998 7.105040 5.757862 6.928359 36 H 7.654753 6.269169 8.695748 7.498858 8.631320 37 H 6.517847 5.458031 7.591129 6.698821 7.673537 38 H 6.893544 5.307907 7.760130 6.386415 7.542546 39 H 8.694931 6.927783 9.576781 7.998599 9.270930 40 H 11.122732 10.214134 12.353511 11.538816 12.548573 41 H 11.112801 9.389704 12.037531 10.459815 11.744342 42 H 9.189162 8.640754 10.351865 9.866968 10.664752 43 H 2.907817 4.307816 4.240811 5.305469 5.281128 44 H 9.823849 8.506270 10.604116 9.391131 10.408785 45 H 1.080614 3.394026 2.125300 3.863584 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372389 3.318447 0.000000 34 H 9.911853 2.561014 1.772582 0.000000 35 H 8.163807 3.051389 4.246990 4.686942 0.000000 36 H 9.900555 2.502254 4.720187 4.512600 1.770709 37 H 8.970831 2.478025 4.895068 4.821553 1.768282 38 H 8.715581 4.021781 2.545520 3.482430 3.454949 39 H 10.417548 4.279218 4.488035 4.651783 3.449031 40 H 13.901903 4.516218 6.118421 4.701564 6.455071 41 H 12.882422 5.766749 6.551515 6.203974 5.486524 42 H 11.966192 4.685983 3.630046 2.540457 6.708437 43 H 6.613988 5.154435 4.596488 5.166904 5.905074 44 H 11.435245 6.842522 4.767329 5.174756 7.103105 45 H 4.570224 6.834379 5.857724 6.893431 6.666072 46 H 4.584428 5.546681 4.583423 6.002967 3.685507 47 H 2.667837 8.937480 7.673695 8.976864 8.132728 48 H 2.667356 8.015640 6.771193 8.334085 5.953149 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935821 4.793014 0.000000 39 H 3.063015 4.609916 2.380269 0.000000 40 H 4.976345 6.180872 5.966166 4.938722 0.000000 41 H 4.437155 6.202115 4.704954 2.493162 4.286208 42 H 6.206787 6.988929 4.556950 5.337476 4.234666 43 H 6.830252 5.665619 6.565835 8.234528 9.341557 44 H 7.102225 8.264602 3.738051 4.568019 6.585545 45 H 7.990457 6.771023 7.381301 9.192134 11.158467 46 H 5.410907 4.801483 4.454213 5.926755 9.462294 47 H 9.691128 8.522476 8.767274 10.625003 13.251749 48 H 7.718603 7.074487 6.512883 7.983330 11.879011 41 42 43 44 45 41 H 0.000000 42 H 6.127766 0.000000 43 H 10.392975 7.469425 0.000000 44 H 5.467083 4.156406 9.292240 0.000000 45 H 11.550015 9.156976 2.243608 10.206063 0.000000 46 H 8.379823 8.124980 4.776835 7.802325 4.282164 47 H 13.082070 11.137132 4.688178 11.499412 2.448148 48 H 10.403710 10.326813 6.323737 9.446174 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901103 0.0620181 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3308670644 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2910515907 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2029. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3633 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 211. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3633 238. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000596 -0.000003128 -0.000001976 2 9 0.000000449 -0.000003371 -0.000000732 3 9 0.000000030 0.000000043 -0.000000592 4 8 -0.000000311 0.000001616 0.000000562 5 7 -0.000000608 -0.000002125 0.000002762 6 7 0.000000309 0.000000099 -0.000001319 7 7 -0.000000815 0.000000067 0.000004266 8 7 -0.000000898 -0.000001977 0.000004839 9 7 -0.000000443 0.000004678 0.000000405 10 6 -0.000000074 -0.000000362 0.000000197 11 6 0.000000480 -0.000000633 -0.000001874 12 6 -0.000000143 -0.000001937 0.000001294 13 6 0.000000149 -0.000000164 -0.000000059 14 6 0.000000571 0.000001069 -0.000002995 15 6 0.000000485 -0.000001098 -0.000001795 16 6 0.000000313 -0.000001581 -0.000000692 17 6 -0.000000124 0.000001421 0.000000143 18 6 0.000000466 -0.000000513 -0.000001310 19 6 -0.000000014 -0.000001690 -0.000000914 20 6 -0.000000143 0.000001515 0.000000018 21 6 -0.000000281 -0.000002769 0.000003713 22 6 0.000000497 -0.000002651 -0.000001760 23 6 0.000000311 -0.000000055 -0.000000123 24 6 -0.000000020 0.000000443 -0.000001087 25 6 -0.000001242 -0.000000614 0.000005010 26 6 0.000000242 -0.000000198 -0.000001126 27 6 -0.000000060 0.000002297 -0.000000384 28 6 0.000000103 0.000000890 -0.000000880 29 6 -0.000000065 0.000003436 -0.000000146 30 6 -0.000000123 0.000002614 -0.000000147 31 6 -0.000000230 0.000004024 0.000000041 32 1 0.000000614 -0.000001838 -0.000002321 33 1 -0.000000244 -0.000001632 0.000001607 34 1 0.000000037 -0.000003161 0.000000809 35 1 0.000000394 0.000002201 -0.000002587 36 1 0.000000561 0.000001318 -0.000003216 37 1 0.000000908 0.000000700 -0.000004435 38 1 -0.000000448 0.000001414 0.000001874 39 1 -0.000000254 0.000002616 0.000000441 40 1 0.000000481 -0.000002875 -0.000001011 41 1 -0.000000242 0.000002787 0.000000249 42 1 -0.000000460 -0.000004240 0.000003148 43 1 0.000000584 -0.000003429 -0.000001674 44 1 -0.000001381 0.000000436 0.000006258 45 1 0.000000382 -0.000001675 -0.000001255 46 1 -0.000000098 0.000002871 -0.000000571 47 1 0.000000103 0.000000303 -0.000000730 48 1 -0.000000340 0.000004854 0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006258 RMS 0.000001820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000063 Search for a local minimum. Step number 164 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= -1.77D-11 DEPred=-1.67D-11 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-5.15503725D-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= 1.41320465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004053 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 -0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 -0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 -0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 -0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 -0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 -0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 -0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 -0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 -0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 0.00000 0.00000 0.00000 0.00000 1.86440 A3 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A4 1.91285 -0.00000 0.00000 -0.00000 -0.00000 1.91285 A5 2.26836 0.00000 0.00000 0.00000 0.00000 2.26836 A6 1.95327 0.00000 0.00000 0.00000 0.00000 1.95327 A7 1.79047 0.00000 0.00000 0.00000 0.00000 1.79047 A8 1.79172 0.00000 0.00000 0.00000 0.00000 1.79172 A9 1.87203 0.00000 0.00000 0.00000 0.00000 1.87204 A10 1.89699 -0.00000 0.00000 -0.00000 -0.00000 1.89699 A11 1.92939 -0.00000 0.00000 -0.00000 -0.00000 1.92939 A12 1.92145 0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91219 -0.00000 0.00000 0.00000 0.00000 1.91219 A14 1.93088 -0.00000 0.00000 -0.00000 -0.00000 1.93088 A15 1.93906 -0.00000 0.00000 -0.00000 -0.00000 1.93906 A16 1.94826 0.00000 0.00000 -0.00000 -0.00000 1.94826 A17 1.85396 0.00000 0.00000 0.00000 0.00000 1.85396 A18 1.92373 0.00000 0.00000 0.00000 0.00000 1.92373 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.88394 -0.00000 0.00000 -0.00000 -0.00000 1.88394 A21 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A22 1.90162 0.00000 0.00000 -0.00000 -0.00000 1.90162 A23 1.88101 0.00000 0.00000 0.00000 0.00000 1.88101 A24 1.89125 0.00000 0.00000 -0.00000 -0.00000 1.89125 A25 1.95427 0.00000 0.00000 0.00000 0.00000 1.95427 A26 1.90673 -0.00000 0.00000 0.00000 0.00000 1.90673 A27 2.13819 -0.00000 0.00000 -0.00000 -0.00000 2.13819 A28 2.11118 0.00000 0.00000 0.00000 0.00000 2.11118 A29 2.03382 -0.00000 0.00000 0.00000 0.00000 2.03382 A30 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A31 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 A32 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A33 1.90154 -0.00000 0.00000 -0.00000 -0.00000 1.90154 A34 1.89801 -0.00000 0.00000 -0.00000 -0.00000 1.89801 A35 1.89487 -0.00000 0.00000 -0.00000 -0.00000 1.89487 A36 1.98688 0.00000 0.00000 -0.00000 -0.00000 1.98688 A37 2.11701 -0.00000 0.00000 -0.00000 -0.00000 2.11701 A38 2.17928 0.00000 0.00000 0.00000 0.00000 2.17928 A39 2.07532 -0.00000 0.00000 -0.00000 -0.00000 2.07532 A40 2.04815 0.00000 0.00000 -0.00000 -0.00000 2.04814 A41 2.15969 0.00000 0.00000 0.00000 0.00000 2.15969 A42 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A43 2.06007 0.00000 0.00000 0.00000 0.00000 2.06007 A44 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A45 2.00006 -0.00000 0.00000 0.00000 0.00000 2.00006 A46 2.07577 -0.00000 0.00000 -0.00000 -0.00000 2.07577 A47 2.20735 0.00000 0.00000 0.00000 0.00000 2.20735 A48 2.04396 -0.00000 0.00000 -0.00000 -0.00000 2.04396 A49 2.11342 -0.00000 0.00000 -0.00000 -0.00000 2.11342 A50 2.12580 0.00000 0.00000 0.00000 0.00000 2.12580 A51 2.06677 0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12228 0.00000 0.00000 0.00000 0.00000 2.12228 A53 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A54 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A55 2.14138 0.00000 0.00000 0.00000 0.00000 2.14138 A56 2.21589 -0.00000 0.00000 -0.00000 -0.00000 2.21589 A57 1.92422 0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10740 -0.00000 0.00000 0.00000 0.00000 2.10740 A59 2.25156 -0.00000 0.00000 -0.00000 -0.00000 2.25156 A60 2.06724 0.00000 0.00000 0.00000 0.00000 2.06724 A61 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A62 2.13285 0.00000 0.00000 0.00000 0.00000 2.13285 A63 2.12396 0.00000 0.00000 0.00000 0.00000 2.12396 A64 2.08457 0.00000 0.00000 -0.00000 -0.00000 2.08456 A65 2.07466 -0.00000 0.00000 0.00000 0.00000 2.07466 A66 2.00363 -0.00000 0.00000 -0.00000 -0.00000 2.00363 A67 2.12317 0.00000 0.00000 0.00000 0.00000 2.12317 A68 2.15637 -0.00000 0.00000 -0.00000 -0.00000 2.15637 A69 2.10857 0.00000 0.00000 -0.00000 -0.00000 2.10857 A70 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A71 2.07486 -0.00000 0.00000 0.00000 0.00000 2.07486 A72 2.10908 0.00000 0.00000 -0.00000 -0.00000 2.10908 A73 2.07370 0.00000 0.00000 -0.00000 -0.00000 2.07370 A74 2.10040 -0.00000 0.00000 0.00000 0.00000 2.10040 A75 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A76 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A77 2.09308 -0.00000 0.00000 -0.00000 -0.00000 2.09308 A78 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A79 2.10072 -0.00000 0.00000 -0.00000 -0.00000 2.10072 A80 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A81 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A82 2.09419 0.00000 0.00000 0.00000 0.00000 2.09419 A83 2.09518 0.00000 0.00000 0.00000 0.00000 2.09518 A84 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 A85 3.14202 0.00000 0.00000 0.00000 0.00000 3.14203 D1 0.00568 -0.00000 0.00000 -0.00000 -0.00000 0.00568 D2 -3.13061 -0.00000 0.00000 -0.00000 -0.00000 -3.13061 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00497 D4 3.13808 0.00000 0.00000 -0.00001 -0.00001 3.13808 D5 -2.89022 -0.00000 0.00000 0.00000 0.00000 -2.89022 D6 -0.81325 0.00000 0.00000 0.00000 0.00000 -0.81325 D7 1.30911 -0.00000 0.00000 0.00000 0.00000 1.30911 D8 3.02681 -0.00000 0.00000 0.00000 0.00000 3.02681 D9 0.01442 -0.00000 0.00000 -0.00001 -0.00001 0.01442 D10 -1.01124 -0.00000 0.00000 -0.00001 -0.00001 -1.01124 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0.00000 0.00001 0.00001 0.00714 D103 0.00222 -0.00000 0.00000 0.00000 0.00000 0.00222 D104 -3.13416 0.00000 0.00000 0.00001 0.00001 -3.13415 D105 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D106 0.00050 0.00000 0.00000 -0.00000 -0.00000 0.00050 D107 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D108 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D109 -0.00166 0.00000 0.00000 -0.00000 -0.00000 -0.00167 D110 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D111 3.13478 0.00000 0.00000 -0.00001 -0.00001 3.13478 D112 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D113 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D114 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D115 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D120 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D122 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000269 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.835723D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747130 -1.563768 2.599357 2 9 0 -3.557642 -0.956613 1.729434 3 9 0 -6.923129 -0.957281 -1.513401 4 8 0 -0.782902 0.324082 -1.209762 5 7 0 -2.191443 1.985876 0.816334 6 7 0 1.565466 -1.040962 0.233174 7 7 0 -1.983722 2.729469 -0.291373 8 7 0 -3.807498 3.454276 0.812044 9 7 0 8.668226 0.759169 -1.745510 10 6 0 -1.504157 -0.181156 -0.113048 11 6 0 -0.862871 -1.542497 0.272664 12 6 0 -1.381599 0.814057 1.060320 13 6 0 -2.968660 -0.393866 -0.487142 14 6 0 -0.774671 -2.470219 -0.935754 15 6 0 0.493708 -1.360423 0.886717 16 6 0 -3.929640 -0.773779 0.442633 17 6 0 -3.407233 -0.212316 -1.795936 18 6 0 2.658687 -0.932243 1.061402 19 6 0 -5.260512 -0.969853 0.133252 20 6 0 -4.733910 -0.398511 -2.159670 21 6 0 -3.287263 2.421198 1.450452 22 6 0 2.399404 -1.179312 2.382295 23 6 0 -5.637024 -0.774500 -1.183372 24 6 0 3.956220 -0.572928 0.480106 25 6 0 -2.977913 3.597057 -0.246095 26 6 0 5.120897 -0.526548 1.254023 27 6 0 4.038265 -0.268017 -0.882531 28 6 0 6.333168 -0.183617 0.688075 29 6 0 5.245819 0.075528 -1.460229 30 6 0 6.401972 0.119886 -0.675902 31 6 0 7.652157 0.472731 -1.265724 32 1 0 -1.515928 -1.984384 1.025806 33 1 0 -0.339406 1.116158 1.146254 34 1 0 -1.705985 0.376735 1.999346 35 1 0 -0.102081 -2.047197 -1.677537 36 1 0 -1.756508 -2.606825 -1.385822 37 1 0 -0.393717 -3.443809 -0.632911 38 1 0 -1.027706 1.259995 -1.300215 39 1 0 -2.679606 0.076286 -2.539473 40 1 0 -5.971672 -1.260264 0.890822 41 1 0 -5.066797 -0.256800 -3.176836 42 1 0 -3.654543 1.967372 2.355615 43 1 0 3.074141 -1.158210 3.220550 44 1 0 -3.100045 4.356490 -1.000030 45 1 0 5.085401 -0.764431 2.307530 46 1 0 3.139017 -0.303893 -1.478816 47 1 0 7.227490 -0.151438 1.293070 48 1 0 5.300214 0.310109 -2.513405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433561 0.000000 3 F 8.724419 4.673594 0.000000 4 O 4.518227 4.240075 6.279847 0.000000 5 N 4.941089 3.370237 6.039759 2.974998 0.000000 6 N 2.557699 5.337803 8.666820 3.075751 4.859649 7 N 5.851988 4.488662 6.283567 2.841003 1.350219 8 N 7.008559 4.512203 5.880194 4.799375 2.183541 9 N 9.328327 12.825404 15.687270 9.476294 11.224984 10 C 3.786430 2.865811 5.650541 1.406505 2.456042 11 C 2.829498 3.118850 6.345016 2.384974 3.809212 12 C 3.543187 2.884120 6.361622 2.398288 1.445178 13 C 4.970136 2.361524 4.124132 2.411467 2.822462 14 C 3.954054 4.139946 6.358160 2.807716 4.993379 15 C 1.743190 4.157724 7.805931 2.976998 4.291004 16 C 5.210347 1.351913 3.580603 3.719902 3.282785 17 C 6.197076 3.606222 3.605042 2.741977 3.624106 18 C 2.533413 6.252168 9.921766 4.310577 5.665619 19 C 6.521209 2.334039 2.340068 4.850459 4.315335 20 C 7.351732 4.101246 2.350015 4.127339 4.583234 21 C 5.785868 3.400080 5.780836 4.212655 1.338818 22 C 1.710243 5.996850 10.106204 5.028930 5.791936 23 C 7.462534 3.583495 1.340296 4.976955 4.846703 24 C 3.971303 7.626673 11.067160 5.110729 6.667405 25 C 6.971848 4.997471 6.157335 4.056980 2.084033 26 C 4.692078 8.702184 12.365385 6.453577 7.744299 27 C 4.963274 8.061906 11.001148 4.868400 6.839258 28 C 6.063138 9.975473 13.460106 7.382276 8.797280 29 C 6.277399 9.420200 12.212813 6.039038 8.009059 30 C 6.748278 10.302349 13.394776 7.207573 8.919387 31 C 8.171021 11.690747 14.647363 8.436554 10.174529 32 H 2.788263 2.391652 6.061381 3.296075 4.032762 33 H 3.236368 3.872147 7.397183 2.524853 2.072510 34 H 3.184861 2.297674 6.429431 3.339645 2.055364 35 H 4.387105 4.973703 6.909527 2.511035 5.181747 36 H 4.820563 3.958800 5.425057 3.093400 5.111904 37 H 3.909430 4.666608 7.042109 3.831609 5.900306 38 H 5.131310 4.526886 6.302204 0.971618 2.522096 39 H 6.390608 4.478994 4.486488 2.329597 3.891822 40 H 6.939273 2.573522 2.603335 5.817727 4.983283 41 H 8.299056 5.180615 2.589143 4.749585 5.407648 42 H 5.648282 2.991853 5.848635 4.864015 2.123768 43 H 2.442404 6.800339 11.063276 6.058187 6.587254 44 H 7.925012 5.990696 6.566253 4.655476 3.121626 45 H 4.420939 8.664486 12.603234 6.927712 7.920879 46 H 4.892842 7.454136 10.083397 3.980979 6.238955 47 H 6.759891 10.823944 14.448725 8.405752 9.670144 48 H 7.098052 9.902923 12.329494 6.221253 8.367813 6 7 8 9 10 6 N 0.000000 7 N 5.204617 0.000000 8 N 7.029296 2.251451 0.000000 9 N 7.589787 10.929804 13.017234 0.000000 10 C 3.206512 2.955253 4.401993 10.345362 0.000000 11 C 2.479903 4.452431 5.824903 10.010620 1.553470 12 C 3.579170 2.420420 3.594077 10.434303 1.543458 13 C 4.636366 3.280801 4.147256 11.761382 1.526421 14 C 2.980840 5.377154 6.881314 10.012640 2.539449 15 C 1.295314 4.924711 6.456569 8.845566 2.526196 16 C 5.505583 4.074078 4.245920 12.878048 2.557919 17 C 5.434305 3.597804 4.517264 12.114579 2.540626 18 C 1.375832 6.065484 7.817627 6.845012 4.390073 19 C 6.827080 4.960105 4.705839 14.160827 3.846155 20 C 6.769090 4.564902 4.953109 13.458417 3.829779 21 C 6.084184 2.197317 1.321159 12.486402 3.520830 22 C 2.309396 6.452818 7.903256 7.752072 4.739287 23 C 7.345303 5.140047 5.021095 14.398206 4.310248 24 C 2.448619 6.839877 8.752364 5.378741 5.506454 25 C 6.510239 1.320293 1.352130 12.080332 4.057653 26 C 3.734682 7.966525 9.785630 4.820146 6.773443 27 C 2.820812 6.752683 8.847771 4.820413 5.596257 28 C 4.865486 8.866569 10.774170 3.501954 7.878164 29 C 4.202280 7.789473 9.926818 3.501660 6.887884 30 C 5.056261 8.790771 10.842759 2.586243 7.931854 31 C 6.448703 9.944465 12.022081 1.159586 9.251719 32 H 3.318629 4.916727 5.905592 10.905241 2.132783 33 H 3.019175 2.715386 4.195969 9.467163 2.150700 34 H 3.978897 3.295434 3.911177 11.036053 2.194125 35 H 2.728376 5.317759 7.084796 9.208615 2.809902 36 H 4.013551 5.452108 6.765657 10.960583 2.750910 37 H 3.219033 6.383896 7.831051 10.050956 3.485432 38 H 3.790808 2.022643 4.123561 9.719065 1.926989 39 H 5.191960 3.546490 4.890360 11.396052 2.708411 40 H 7.568953 5.763619 5.188135 15.011828 4.704351 41 H 7.498666 5.171949 5.591876 13.846723 4.699460 42 H 6.387748 3.221642 2.148695 13.043374 3.915946 43 H 3.348770 7.282145 8.627450 7.722168 5.747027 44 H 7.240185 2.096561 2.144317 12.328369 4.891199 45 H 4.095042 8.302659 9.955784 5.620065 7.044266 46 H 2.439312 6.070730 8.223500 5.636788 4.841431 47 H 5.828648 9.780415 11.619102 3.483948 8.844190 48 H 4.828813 7.990398 10.192882 3.483507 7.232048 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053864 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166209 3.065171 1.390071 3.838188 4.484124 17 C 3.538681 3.648950 1.392209 3.573293 4.871562 18 C 3.660040 4.401531 5.861304 4.259337 2.213818 19 C 4.436958 4.368953 2.443202 4.849396 5.816468 20 C 4.712737 4.803816 2.431764 4.633089 6.126478 21 C 4.793301 2.523224 3.432254 5.994419 5.377193 22 C 3.901908 4.474049 6.137321 4.769763 2.429245 23 C 5.049990 5.066193 2.783843 5.155508 6.497265 24 C 4.920034 5.545510 6.994398 5.290151 3.574139 25 C 5.581892 3.464106 3.998207 6.491667 6.157274 26 C 6.148228 6.642078 8.275881 6.582606 4.716052 27 C 5.194219 5.858369 7.019201 5.293097 4.109437 28 C 7.334992 7.787910 9.378132 7.641122 5.960170 29 C 6.552634 7.128903 8.285221 6.557605 5.491144 30 C 7.512739 8.005018 9.386603 7.634158 6.288138 31 C 8.884452 9.334652 10.684519 8.932035 7.696547 32 H 1.090399 2.801876 2.632336 2.152491 2.108864 33 H 2.847037 1.088493 3.444000 4.169690 2.625813 34 H 2.715828 1.085470 2.893233 4.193722 3.015678 35 H 2.153325 4.161706 3.516791 1.086999 2.720665 36 H 2.163783 4.222156 2.678456 1.088682 3.432408 37 H 2.157582 4.687468 3.994212 1.088447 2.727139 38 H 3.217931 2.428215 2.676499 3.756508 3.736839 39 H 3.718749 3.897132 2.125242 3.561654 4.885983 40 H 5.153796 5.039872 3.415773 5.639964 6.466157 41 H 5.587939 5.716722 3.414003 5.323910 6.974931 42 H 4.944825 2.859056 3.758610 6.230489 5.517234 43 H 4.933333 5.330107 7.130684 5.814601 3.485154 44 H 6.436051 4.443753 4.779770 7.212174 7.011275 45 H 6.334667 6.772684 8.533195 6.911515 4.843301 46 H 4.540587 5.304054 6.188315 4.506089 3.702656 47 H 8.272256 8.666185 10.353231 8.624324 6.853509 48 H 7.012700 7.594215 8.542577 6.864651 6.119968 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619217 6.743742 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749483 1.388180 8.081502 2.420999 0.000000 21 C 3.411191 4.181964 6.837489 4.138593 4.803804 22 C 6.632008 7.218706 1.368586 7.986011 8.492541 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888506 7.715623 1.466493 9.231793 9.083897 25 C 4.525963 4.134930 7.348154 5.119651 4.765485 26 C 9.090198 9.062560 2.502832 10.451139 10.430097 27 C 8.093168 7.501523 2.474532 9.380386 8.865617 28 C 10.282692 10.052191 3.768504 11.633547 11.429612 29 C 9.409104 8.664344 3.750663 10.677780 10.015433 30 C 10.430338 9.878529 4.258800 11.741201 11.246251 31 C 11.773287 11.093264 5.685438 13.068099 12.448809 32 H 2.762546 3.831382 4.305308 3.980934 4.797673 33 H 4.117854 4.453413 3.632039 5.440119 5.703948 34 H 2.948166 4.200642 4.652260 4.234415 5.202572 35 H 4.557073 3.782173 4.045584 5.572167 4.940087 36 H 3.380208 2.937134 5.318561 4.155154 3.786873 37 H 4.559451 4.569075 4.300679 5.512999 5.517436 38 H 3.949047 2.841757 4.896186 4.994366 4.150331 39 H 3.343374 1.079620 6.517730 3.859915 2.142392 40 H 2.146494 3.859172 8.638275 1.078888 3.402966 41 H 3.828962 2.159402 8.837533 3.391557 1.079593 42 H 3.353967 4.695485 7.066798 4.018125 5.210589 43 H 7.544372 8.250336 2.210335 8.890069 9.512600 44 H 5.393438 4.647776 8.085988 5.858488 5.159875 45 H 9.205916 9.448179 2.733118 10.573911 10.793917 46 H 7.340209 6.554566 2.660497 8.578715 7.902879 47 H 11.206787 11.074429 4.640827 12.568419 12.452210 48 H 9.752086 8.752561 4.615230 10.962301 10.065332 21 22 23 24 25 21 C 0.000000 22 C 6.794864 0.000000 23 C 4.761396 8.801251 0.000000 24 C 7.897747 2.531739 9.738487 0.000000 25 C 2.087250 7.657524 5.201910 8.123936 0.000000 26 C 8.912068 3.017553 11.033370 1.399133 9.211146 27 C 8.144818 3.765025 9.693207 1.398743 8.035584 28 C 9.995948 4.397305 12.130002 2.417581 10.092690 29 C 9.315992 4.943854 10.919499 2.418359 9.028015 30 C 10.183256 5.202022 12.082834 2.792499 10.012877 31 C 11.438752 6.605203 13.347835 4.219156 11.126520 32 H 4.767296 4.221140 4.829878 5.677534 5.908267 33 H 3.238136 3.781277 6.088227 4.663600 3.880105 34 H 2.642263 4.407056 5.187302 5.938898 4.126776 35 H 6.316348 4.846946 5.700838 4.826872 6.494385 36 H 5.972326 5.788618 4.296138 6.344579 6.424870 37 H 6.863768 4.692647 5.909355 5.329420 7.510092 38 H 3.744351 5.590722 5.039706 5.600774 3.221232 39 H 4.667693 7.183081 3.362910 7.319393 4.212410 40 H 4.590468 8.503291 2.156441 9.960128 5.817967 41 H 5.634733 9.354096 2.137071 9.741047 5.273034 42 H 1.077113 6.822946 4.896175 8.239804 3.143660 43 H 7.510850 1.076284 9.768631 2.937797 8.441419 44 H 3.128142 8.504656 5.726861 8.733890 1.077067 45 H 8.999129 2.718878 11.276387 2.156665 9.516334 46 H 7.569928 4.027600 8.793615 2.139527 7.358930 47 H 10.826045 5.055032 13.115513 3.397024 10.980460 48 H 9.690905 5.882258 11.071068 3.398115 9.190872 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426658 32 H 6.798883 6.118556 8.060095 7.492985 8.367610 33 H 5.703070 5.019553 6.813412 6.250712 7.054005 34 H 6.926597 6.458895 8.164643 7.770904 8.541773 35 H 6.179475 4.576022 7.105032 5.757882 6.928364 36 H 7.654740 6.269188 8.695737 7.498875 8.631323 37 H 6.517815 5.458061 7.591103 6.698847 7.673536 38 H 6.893561 5.307857 7.760140 6.386366 7.542528 39 H 8.694934 6.927755 9.576780 7.998570 9.270915 40 H 11.122740 10.214117 12.353516 11.538799 12.548566 41 H 11.112803 9.389681 12.037528 10.459790 11.744327 42 H 9.189205 8.640709 10.351899 9.866923 10.664745 43 H 2.907823 4.307813 4.240816 5.305467 5.281129 44 H 9.823885 8.506195 10.604140 9.391052 10.408756 45 H 1.080614 3.394026 2.125301 3.863583 3.378793 46 H 3.383169 1.079579 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764338 0.000000 33 H 8.372378 3.318445 0.000000 34 H 9.911847 2.561013 1.772583 0.000000 35 H 8.163812 3.051389 4.246991 4.686942 0.000000 36 H 9.900559 2.502252 4.720190 4.512599 1.770709 37 H 8.970832 2.478027 4.895066 4.821554 1.768282 38 H 8.715560 4.021782 2.545517 3.482429 3.454948 39 H 10.417530 4.279220 4.488034 4.651783 3.449021 40 H 13.901895 4.516218 6.118419 4.701561 6.455062 41 H 12.882404 5.766752 6.551515 6.203973 5.486513 42 H 11.966182 4.685984 3.630048 2.540459 6.708432 43 H 6.613989 5.154434 4.596494 5.166914 5.905077 44 H 11.435210 6.842524 4.767328 5.174757 7.103099 45 H 4.570224 6.834372 5.857791 6.893487 6.666050 46 H 4.584428 5.546683 4.583335 6.002908 3.685555 47 H 2.667837 8.937475 7.673739 8.976901 8.132712 48 H 2.667356 8.015642 6.771125 8.334038 5.953180 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935832 4.793016 0.000000 39 H 3.063021 4.609916 2.380273 0.000000 40 H 4.976338 6.180874 5.966167 4.938723 0.000000 41 H 4.437156 6.202116 4.704958 2.493162 4.286208 42 H 6.206784 6.988931 4.556945 5.337471 4.234660 43 H 6.830250 5.665613 6.565834 8.234528 9.341562 44 H 7.102231 8.264602 3.738046 4.568020 6.585552 45 H 7.990431 6.770967 7.381342 9.192148 11.158484 46 H 5.410944 4.801545 4.454125 5.926711 9.462266 47 H 9.691109 8.522435 8.767299 10.625008 13.251761 48 H 7.718632 7.074533 6.512810 7.983288 11.878984 41 42 43 44 45 41 H 0.000000 42 H 6.127758 0.000000 43 H 10.392976 7.469442 0.000000 44 H 5.467087 4.156406 9.292244 0.000000 45 H 11.550025 9.157056 2.243621 10.206141 0.000000 46 H 8.379789 8.124898 4.776830 7.802199 4.282163 47 H 13.082073 11.137189 4.688184 11.499465 2.448149 48 H 10.403675 10.326740 6.323733 9.446050 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901097 0.0620183 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3313600192 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2915445398 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3552. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3390 3102. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 3.67D-15 for 1295 811. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000698 -0.000003389 -0.000002058 2 9 0.000000342 -0.000003263 -0.000000928 3 9 0.000000195 0.000000049 -0.000000465 4 8 -0.000000142 0.000001139 0.000000705 5 7 -0.000000425 -0.000001283 0.000003187 6 7 0.000000269 0.000000155 -0.000001469 7 7 -0.000000838 -0.000000444 0.000003596 8 7 -0.000000974 -0.000002368 0.000005310 9 7 -0.000000352 0.000004876 0.000000344 10 6 0.000000106 -0.000000199 -0.000000158 11 6 0.000000385 -0.000000595 -0.000001816 12 6 -0.000000186 -0.000001677 0.000001384 13 6 -0.000000070 -0.000000236 -0.000000203 14 6 0.000000610 0.000000967 -0.000003187 15 6 0.000000387 -0.000000996 -0.000001649 16 6 0.000000145 -0.000001845 -0.000000400 17 6 -0.000000129 0.000001416 0.000000158 18 6 0.000000189 -0.000000824 -0.000001384 19 6 0.000000546 -0.000001659 -0.000000463 20 6 -0.000000068 0.000001539 0.000000022 21 6 -0.000000908 -0.000002975 0.000003576 22 6 0.000000540 -0.000002340 -0.000001539 23 6 -0.000000147 -0.000000002 -0.000000692 24 6 0.000000384 0.000000510 -0.000000871 25 6 -0.000000886 -0.000000430 0.000005373 26 6 0.000000221 -0.000000254 -0.000000917 27 6 0.000000002 0.000002330 -0.000000789 28 6 0.000000067 0.000000853 -0.000000454 29 6 -0.000000301 0.000003413 -0.000000325 30 6 -0.000000124 0.000002805 -0.000000410 31 6 -0.000000310 0.000003666 0.000000124 32 1 0.000000639 -0.000001765 -0.000002434 33 1 -0.000000241 -0.000001626 0.000001690 34 1 0.000000048 -0.000003143 0.000000758 35 1 0.000000415 0.000002195 -0.000002584 36 1 0.000000618 0.000001364 -0.000003151 37 1 0.000000877 0.000000750 -0.000004402 38 1 -0.000000554 0.000001454 0.000001927 39 1 -0.000000294 0.000002615 0.000000500 40 1 0.000000333 -0.000002897 -0.000001025 41 1 -0.000000230 0.000002787 0.000000227 42 1 -0.000000290 -0.000004116 0.000002997 43 1 0.000000588 -0.000003418 -0.000001692 44 1 -0.000001319 0.000000456 0.000006153 45 1 0.000000405 -0.000001599 -0.000001422 46 1 -0.000000044 0.000002834 -0.000000530 47 1 0.000000160 0.000000339 -0.000000689 48 1 -0.000000335 0.000004831 0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006153 RMS 0.000001820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000066 Search for a local minimum. Step number 165 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= 2.68D-11 DEPred=-1.84D-11 R=-1.46D+00 Trust test=-1.46D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-5.62904733D-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= 1.41320464D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004226 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 -0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 -0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 -0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 -0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 0.00000 0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 -0.00000 0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 0.00000 0.00000 0.00000 0.00000 2.64378 R48 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 -0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 0.00000 0.00000 0.00000 0.00000 1.56033 A2 1.86440 -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 0.000281 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.998789D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563776 2.599344 2 9 0 -3.557639 -0.956625 1.729429 3 9 0 -6.923134 -0.957272 -1.513397 4 8 0 -0.782905 0.324093 -1.209764 5 7 0 -2.191445 1.985873 0.816350 6 7 0 1.565467 -1.040962 0.233163 7 7 0 -1.983734 2.729472 -0.291354 8 7 0 -3.807505 3.454268 0.812079 9 7 0 8.668240 0.759150 -1.745501 10 6 0 -1.504158 -0.181152 -0.113052 11 6 0 -0.862871 -1.542495 0.272649 12 6 0 -1.381599 0.814053 1.060324 13 6 0 -2.968663 -0.393862 -0.487144 14 6 0 -0.774668 -2.470207 -0.935777 15 6 0 0.493708 -1.360425 0.886704 16 6 0 -3.929640 -0.773783 0.442630 17 6 0 -3.407239 -0.212302 -1.795935 18 6 0 2.658687 -0.932242 1.061393 19 6 0 -5.260512 -0.969855 0.133251 20 6 0 -4.733916 -0.398495 -2.159669 21 6 0 -3.287264 2.421186 1.450476 22 6 0 2.399401 -1.179313 2.382285 23 6 0 -5.637028 -0.774493 -1.183371 24 6 0 3.956222 -0.572928 0.480101 25 6 0 -2.977925 3.597058 -0.246064 26 6 0 5.120883 -0.526472 1.254039 27 6 0 4.038287 -0.268097 -0.882552 28 6 0 6.333157 -0.183547 0.688095 29 6 0 5.245844 0.075442 -1.460247 30 6 0 6.401981 0.119874 -0.675900 31 6 0 7.652169 0.472713 -1.265718 32 1 0 -1.515927 -1.984390 1.025787 33 1 0 -0.339406 1.116155 1.146257 34 1 0 -1.705981 0.376723 1.999347 35 1 0 -0.102073 -2.047181 -1.677553 36 1 0 -1.756504 -2.606805 -1.385851 37 1 0 -0.393720 -3.443800 -0.632941 38 1 0 -1.027713 1.260005 -1.300212 39 1 0 -2.679614 0.076307 -2.539471 40 1 0 -5.971672 -1.260272 0.890819 41 1 0 -5.066805 -0.256777 -3.176833 42 1 0 -3.654536 1.967355 2.355640 43 1 0 3.074137 -1.158218 3.220541 44 1 0 -3.100062 4.356496 -0.999993 45 1 0 5.085371 -0.764287 2.307561 46 1 0 3.139052 -0.304029 -1.478853 47 1 0 7.227465 -0.151309 1.293106 48 1 0 5.300255 0.309960 -2.513437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433554 0.000000 3 F 8.724414 4.673594 0.000000 4 O 4.518224 4.240076 6.279848 0.000000 5 N 4.941082 3.370237 6.039760 2.975002 0.000000 6 N 2.557699 5.337803 8.666823 3.075755 4.859653 7 N 5.851984 4.488658 6.283561 2.841006 1.350219 8 N 7.008549 4.512199 5.880193 4.799380 2.183541 9 N 9.328327 12.825410 15.687285 9.476310 11.225003 10 C 3.786427 2.865812 5.650542 1.406504 2.456043 11 C 2.829498 3.118850 6.345016 2.384972 3.809213 12 C 3.543181 2.884121 6.361623 2.398289 1.445177 13 C 4.970132 2.361524 4.124132 2.411467 2.822464 14 C 3.954056 4.139950 6.358164 2.807712 4.993381 15 C 1.743189 4.157723 7.805931 2.976999 4.291004 16 C 5.210342 1.351913 3.580603 3.719903 3.282787 17 C 6.197074 3.606222 3.605042 2.741978 3.624109 18 C 2.533413 6.252166 9.921767 4.310579 5.665618 19 C 6.521204 2.334039 2.340068 4.850459 4.315336 20 C 7.351729 4.101246 2.350015 4.127340 4.583237 21 C 5.785857 3.400077 5.780837 4.212659 1.338818 22 C 1.710243 5.996844 10.106201 5.028928 5.791927 23 C 7.462530 3.583496 1.340296 4.976956 4.846705 24 C 3.971304 7.626674 11.067165 5.110736 6.667409 25 C 6.971841 4.997466 6.157331 4.056985 2.084032 26 C 4.692076 8.702171 12.365380 6.453565 7.744262 27 C 4.963277 8.061924 11.001167 4.868435 6.839314 28 C 6.063136 9.975463 13.460106 7.382270 8.797254 29 C 6.277401 9.420218 12.212835 6.039072 8.009114 30 C 6.748278 10.302353 13.394787 7.207587 8.919402 31 C 8.171021 11.690753 14.647377 8.436569 10.174547 32 H 2.788264 2.391653 6.061379 3.296074 4.032763 33 H 3.236363 3.872148 7.397184 2.524854 2.072510 34 H 3.184851 2.297675 6.429432 3.339645 2.055364 35 H 4.387103 4.973709 6.909538 2.511035 5.181752 36 H 4.820566 3.958807 5.425061 3.093390 5.111903 37 H 3.909436 4.666607 7.042107 3.831607 5.900306 38 H 5.131309 4.526886 6.302202 0.971618 2.522101 39 H 6.390607 4.478994 4.486488 2.329597 3.891824 40 H 6.939268 2.573523 2.603334 5.817728 4.983284 41 H 8.299053 5.180616 2.589144 4.749586 5.407650 42 H 5.648267 2.991853 5.848643 4.864018 2.123768 43 H 2.442404 6.800332 11.063271 6.058187 6.587245 44 H 7.925006 5.990691 6.566246 4.655480 3.121625 45 H 4.420936 8.664460 12.603220 6.927685 7.920805 46 H 4.892847 7.454169 10.083427 3.981042 6.239056 47 H 6.759888 10.823927 14.448719 8.405736 9.670094 48 H 7.098054 9.902951 12.329525 6.221303 8.367899 6 7 8 9 10 6 N 0.000000 7 N 5.204624 0.000000 8 N 7.029300 2.251452 0.000000 9 N 7.589789 10.929834 13.017261 0.000000 10 C 3.206515 2.955252 4.401994 10.345373 0.000000 11 C 2.479903 4.452430 5.824903 10.010623 1.553470 12 C 3.579172 2.420419 3.594076 10.434315 1.543459 13 C 4.636369 3.280797 4.147257 11.761395 1.526422 14 C 2.980838 5.377153 6.881315 10.012637 2.539450 15 C 1.295314 4.924713 6.456568 8.845568 2.526197 16 C 5.505584 4.074074 4.245919 12.878058 2.557920 17 C 5.434309 3.597800 4.517266 12.114597 2.540626 18 C 1.375832 6.065488 7.817625 6.845012 4.390073 19 C 6.827081 4.960100 4.705837 14.160837 3.846156 20 C 6.769094 4.564896 4.953111 13.458435 3.829780 21 C 6.084186 2.197318 1.321158 12.486422 3.520831 22 C 2.309396 6.452814 7.903246 7.752071 4.739284 23 C 7.345305 5.140041 5.021095 14.398220 4.310249 24 C 2.448621 6.839888 8.752370 5.378741 5.506458 25 C 6.510246 1.320293 1.352131 12.080364 4.057653 26 C 3.734685 7.966492 9.785588 4.820146 6.773430 27 C 2.820812 6.752753 8.847838 4.820413 5.596284 28 C 4.865489 8.866548 10.774140 3.501954 7.878157 29 C 4.202282 7.789543 9.926885 3.501660 6.887910 30 C 5.056263 8.790795 10.842779 2.586243 7.931863 31 C 6.448705 9.944494 12.022106 1.159586 9.251730 32 H 3.318629 4.916726 5.905591 10.905242 2.132782 33 H 3.019178 2.715388 4.195969 9.467175 2.150701 34 H 3.978895 3.295434 3.911175 11.036059 2.194125 35 H 2.728370 5.317763 7.084803 9.208610 2.809906 36 H 4.013547 5.452101 6.765656 10.960579 2.750907 37 H 3.219035 6.383895 7.831051 10.050956 3.485432 38 H 3.790814 2.022648 4.123567 9.719087 1.926988 39 H 5.191965 3.546487 4.890363 11.396072 2.708411 40 H 7.568954 5.763614 5.188132 15.011838 4.704352 41 H 7.498670 5.171943 5.591879 13.846743 4.699460 42 H 6.387746 3.221642 2.148695 13.043386 3.915947 43 H 3.348770 7.282142 8.627439 7.722167 5.747025 44 H 7.240193 2.096561 2.144317 12.328408 4.891199 45 H 4.095046 8.302587 9.955698 5.620065 7.044240 46 H 2.439311 6.070850 8.223614 5.636787 4.841479 47 H 5.828652 9.780368 11.619042 3.483949 8.844175 48 H 4.828814 7.990506 10.192989 3.483507 7.232087 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524379 0.000000 14 C 1.526015 3.890905 3.053866 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166210 3.065172 1.390071 3.838191 4.484123 17 C 3.538681 3.648950 1.392209 3.573294 4.871563 18 C 3.660040 4.401529 5.861305 4.259337 2.213818 19 C 4.436958 4.368954 2.443201 4.849400 5.816467 20 C 4.712738 4.803817 2.431764 4.633092 6.126479 21 C 4.793300 2.523224 3.432255 5.994420 5.377190 22 C 3.901908 4.474041 6.137318 4.769765 2.429245 23 C 5.049990 5.066194 2.783843 5.155511 6.497265 24 C 4.920036 5.545512 6.994402 5.290151 3.574140 25 C 5.581893 3.464105 3.998205 6.491668 6.157276 26 C 6.148231 6.642048 8.275872 6.582622 4.716053 27 C 5.194221 5.858411 7.019225 5.293077 4.109439 28 C 7.334995 7.787889 9.378127 7.641135 5.960172 29 C 6.552637 7.128942 8.285246 6.557588 5.491146 30 C 7.512742 8.005027 9.386614 7.634156 6.288140 31 C 8.884455 9.334663 10.684531 8.932033 7.696550 32 H 1.090399 2.801878 2.632334 2.152491 2.108865 33 H 2.847038 1.088493 3.444001 4.169689 2.625813 34 H 2.715827 1.085470 2.893234 4.193722 3.015674 35 H 2.153326 4.161708 3.516799 1.086999 2.720662 36 H 2.163783 4.222155 2.678455 1.088682 3.432408 37 H 2.157582 4.687469 3.994210 1.088447 2.727142 38 H 3.217929 2.428217 2.676498 3.756504 3.736840 39 H 3.718749 3.897132 2.125242 3.561655 4.885985 40 H 5.153797 5.039874 3.415774 5.639968 6.466157 41 H 5.587939 5.716723 3.414003 5.323912 6.974932 42 H 4.944824 2.859054 3.758614 6.230491 5.517229 43 H 4.933332 5.330101 7.130681 5.814602 3.485154 44 H 6.436050 4.443752 4.779768 7.212174 7.011277 45 H 6.334671 6.772626 8.533174 6.911546 4.843303 46 H 4.540589 5.304131 6.188355 4.506047 3.702658 47 H 8.272259 8.666146 10.353220 8.624346 6.853511 48 H 7.012702 7.594277 8.542613 6.864621 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619216 6.743745 0.000000 19 C 1.380356 2.780336 7.973492 0.000000 20 C 2.749484 1.388180 8.081504 2.420999 0.000000 21 C 3.411192 4.181967 6.837485 4.138593 4.803806 22 C 6.632003 7.218705 1.368586 7.986006 8.492540 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888508 7.715630 1.466494 9.231796 9.083904 25 C 4.525960 4.134929 7.348156 5.119647 4.765484 26 C 9.090188 9.062555 2.502832 10.451130 10.430093 27 C 8.093188 7.501549 2.474533 9.380405 8.865641 28 C 10.282686 10.052190 3.768504 11.633542 11.429613 29 C 9.409125 8.664371 3.750664 10.677800 10.015459 30 C 10.430346 9.878543 4.258801 11.741209 11.246265 31 C 11.773296 11.093280 5.685438 13.068108 12.448825 32 H 2.762544 3.831380 4.305309 3.980932 4.797671 33 H 4.117856 4.453414 3.632037 5.440120 5.703949 34 H 2.948167 4.200642 4.652254 4.234416 5.202573 35 H 4.557081 3.782184 4.045579 5.572176 4.940098 36 H 3.380212 2.937131 5.318560 4.155159 3.786873 37 H 4.559449 4.569073 4.300684 5.512996 5.517435 38 H 3.949047 2.841755 4.896190 4.994365 4.150328 39 H 3.343374 1.079620 6.517734 3.859914 2.142392 40 H 2.146495 3.859172 8.638275 1.078888 3.402966 41 H 3.828963 2.159402 8.837536 3.391557 1.079594 42 H 3.353971 4.695491 7.066790 4.018130 5.210597 43 H 7.544367 8.250335 2.210335 8.890063 9.512599 44 H 5.393434 4.647774 8.085992 5.858482 5.159871 45 H 9.205894 9.448164 2.733119 10.573892 10.793904 46 H 7.340243 6.554607 2.660499 8.578746 7.902915 47 H 11.206774 11.074422 4.640828 12.568407 12.452204 48 H 9.752117 8.752600 4.615231 10.962331 10.065369 21 22 23 24 25 21 C 0.000000 22 C 6.794852 0.000000 23 C 4.761398 8.801249 0.000000 24 C 7.897749 2.531738 9.738492 0.000000 25 C 2.087250 7.657517 5.201907 8.123946 0.000000 26 C 8.912027 3.017550 11.033365 1.399133 9.211108 27 C 8.144874 3.765027 9.693228 1.398743 8.035657 28 C 9.995917 4.397302 12.130001 2.417581 10.092664 29 C 9.316049 4.943855 10.919522 2.418359 9.028090 30 C 10.183270 5.202022 12.082846 2.792499 10.012902 31 C 11.438770 6.605202 13.347849 4.219156 11.126551 32 H 4.767295 4.221141 4.829876 5.677536 5.908266 33 H 3.238136 3.781269 6.088228 4.663602 3.880106 34 H 2.642261 4.407045 5.187304 5.938896 4.126774 35 H 6.316353 4.846943 5.700849 4.826868 6.494392 36 H 5.972326 5.788621 4.296142 6.344578 6.424866 37 H 6.863767 4.692656 5.909353 5.329425 7.510092 38 H 3.744356 5.590722 5.039704 5.600783 3.221238 39 H 4.667696 7.183082 3.362910 7.319402 4.212410 40 H 4.590468 8.503286 2.156440 9.960131 5.817962 41 H 5.634736 9.354095 2.137071 9.741054 5.273033 42 H 1.077113 6.822930 4.896182 8.239801 3.143660 43 H 7.510838 1.076284 9.768628 2.937796 8.441413 44 H 3.128142 8.504651 5.726855 8.733903 1.077067 45 H 8.999048 2.718873 11.276372 2.156665 9.516253 46 H 7.570027 4.027604 8.793647 2.139527 7.359053 47 H 10.825989 5.055028 13.115506 3.397024 10.980405 48 H 9.690994 5.882260 11.071101 3.398115 9.190988 26 27 28 29 30 26 C 0.000000 27 C 2.409107 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798887 6.118555 8.060098 7.492985 8.367612 33 H 5.703034 5.019603 6.813386 6.250757 7.054015 34 H 6.926566 6.458928 8.164620 7.770935 8.541777 35 H 6.179487 4.575997 7.105041 5.757861 6.928358 36 H 7.654754 6.269168 8.695748 7.498857 8.631320 37 H 6.517848 5.458030 7.591130 6.698820 7.673537 38 H 6.893543 5.307909 7.760130 6.386417 7.542547 39 H 8.694931 6.927784 9.576781 7.998600 9.270931 40 H 11.122732 10.214134 12.353511 11.538817 12.548573 41 H 11.112801 9.389705 12.037531 10.459816 11.744342 42 H 9.189161 8.640756 10.351864 9.866969 10.664752 43 H 2.907817 4.307816 4.240811 5.305470 5.281128 44 H 9.823848 8.506274 10.604115 9.391135 10.408786 45 H 1.080614 3.394026 2.125300 3.863584 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372390 3.318447 0.000000 34 H 9.911853 2.561014 1.772582 0.000000 35 H 8.163807 3.051389 4.246990 4.686942 0.000000 36 H 9.900555 2.502254 4.720187 4.512600 1.770709 37 H 8.970831 2.478024 4.895068 4.821552 1.768282 38 H 8.715582 4.021781 2.545520 3.482430 3.454949 39 H 10.417549 4.279218 4.488035 4.651783 3.449032 40 H 13.901904 4.516218 6.118421 4.701564 6.455072 41 H 12.882423 5.766749 6.551515 6.203974 5.486524 42 H 11.966192 4.685983 3.630046 2.540457 6.708437 43 H 6.613988 5.154435 4.596488 5.166903 5.905074 44 H 11.435247 6.842522 4.767329 5.174756 7.103106 45 H 4.570224 6.834379 5.857721 6.893429 6.666073 46 H 4.584428 5.546680 4.583426 6.002969 3.685505 47 H 2.667837 8.937480 7.673693 8.976862 8.132729 48 H 2.667356 8.015640 6.771195 8.334087 5.953147 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935821 4.793014 0.000000 39 H 3.063015 4.609916 2.380269 0.000000 40 H 4.976345 6.180872 5.966166 4.938722 0.000000 41 H 4.437154 6.202115 4.704954 2.493162 4.286208 42 H 6.206787 6.988929 4.556950 5.337476 4.234666 43 H 6.830252 5.665620 6.565835 8.234528 9.341556 44 H 7.102225 8.264602 3.738051 4.568019 6.585545 45 H 7.990458 6.771026 7.381300 9.192134 11.158466 46 H 5.410905 4.801480 4.454217 5.926757 9.462295 47 H 9.691129 8.522477 8.767273 10.625002 13.251749 48 H 7.718602 7.074485 6.512886 7.983332 11.879012 41 42 43 44 45 41 H 0.000000 42 H 6.127766 0.000000 43 H 10.392975 7.469424 0.000000 44 H 5.467083 4.156406 9.292240 0.000000 45 H 11.550014 9.156973 2.243608 10.206060 0.000000 46 H 8.379825 8.124984 4.776835 7.802330 4.282164 47 H 13.082070 11.137130 4.688177 11.499410 2.448148 48 H 10.403712 10.326817 6.323737 9.446179 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901103 0.0620181 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3308493571 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2910338834 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 2920. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1329 229. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 2920. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 2230 2067. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000593 -0.000003118 -0.000001973 2 9 0.000000455 -0.000003376 -0.000000721 3 9 0.000000021 0.000000043 -0.000000598 4 8 -0.000000311 0.000001635 0.000000558 5 7 -0.000000614 -0.000002170 0.000002746 6 7 0.000000308 0.000000098 -0.000001313 7 7 -0.000000817 0.000000096 0.000004307 8 7 -0.000000892 -0.000001957 0.000004813 9 7 -0.000000449 0.000004669 0.000000409 10 6 -0.000000082 -0.000000370 0.000000211 11 6 0.000000485 -0.000000633 -0.000001877 12 6 -0.000000141 -0.000001949 0.000001290 13 6 0.000000155 -0.000000163 -0.000000055 14 6 0.000000569 0.000001075 -0.000002987 15 6 0.000000489 -0.000001099 -0.000001803 16 6 0.000000321 -0.000001569 -0.000000710 17 6 -0.000000125 0.000001421 0.000000143 18 6 0.000000478 -0.000000503 -0.000001306 19 6 -0.000000040 -0.000001692 -0.000000934 20 6 -0.000000144 0.000001514 0.000000019 21 6 -0.000000247 -0.000002760 0.000003720 22 6 0.000000494 -0.000002662 -0.000001769 23 6 0.000000332 -0.000000057 -0.000000097 24 6 -0.000000037 0.000000439 -0.000001096 25 6 -0.000001264 -0.000000618 0.000004986 26 6 0.000000243 -0.000000195 -0.000001135 27 6 -0.000000064 0.000002295 -0.000000366 28 6 0.000000103 0.000000891 -0.000000895 29 6 -0.000000057 0.000003437 -0.000000140 30 6 -0.000000124 0.000002605 -0.000000133 31 6 -0.000000221 0.000004042 0.000000033 32 1 0.000000612 -0.000001841 -0.000002316 33 1 -0.000000243 -0.000001632 0.000001604 34 1 0.000000037 -0.000003162 0.000000812 35 1 0.000000394 0.000002201 -0.000002587 36 1 0.000000558 0.000001316 -0.000003218 37 1 0.000000910 0.000000698 -0.000004437 38 1 -0.000000444 0.000001411 0.000001873 39 1 -0.000000255 0.000002615 0.000000440 40 1 0.000000487 -0.000002874 -0.000001010 41 1 -0.000000243 0.000002787 0.000000250 42 1 -0.000000467 -0.000004246 0.000003156 43 1 0.000000583 -0.000003429 -0.000001674 44 1 -0.000001385 0.000000436 0.000006263 45 1 0.000000382 -0.000001678 -0.000001248 46 1 -0.000000101 0.000002872 -0.000000573 47 1 0.000000100 0.000000302 -0.000000732 48 1 -0.000000340 0.000004856 0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006263 RMS 0.000001821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000068 Search for a local minimum. Step number 166 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= -1.41D-11 DEPred=-2.00D-11 R= 7.05D-01 Trust test= 7.05D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-6.12607495D-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= 1.41320465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004429 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 -0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 -0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 -0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 -0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 -0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 -0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 -0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 -0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 -0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 0.00000 0.00000 0.00000 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3.13587 D84 -0.00559 -0.00000 0.00000 -0.00000 -0.00000 -0.00559 D85 0.00358 -0.00000 0.00000 -0.00000 -0.00000 0.00358 D86 -3.13963 -0.00000 0.00000 0.00001 0.00001 -3.13962 D87 -3.13977 -0.00000 0.00000 -0.00001 -0.00001 -3.13977 D88 0.00020 0.00000 0.00000 0.00001 0.00001 0.00021 D89 -3.07212 0.00000 0.00000 0.00007 0.00007 -3.07205 D90 0.06917 0.00000 0.00000 0.00007 0.00007 0.06924 D91 0.07130 0.00000 0.00000 0.00007 0.00007 0.07137 D92 -3.07060 0.00000 0.00000 0.00007 0.00007 -3.07053 D93 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D94 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D95 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D96 3.13805 0.00000 0.00000 0.00000 0.00000 3.13806 D97 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D98 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D99 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D100 3.14057 -0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13968 -0.00000 0.00000 0.00000 0.00000 -3.13968 D102 0.00713 0.00000 0.00000 0.00001 0.00001 0.00714 D103 0.00222 -0.00000 0.00000 0.00000 0.00000 0.00222 D104 -3.13416 0.00000 0.00000 0.00001 0.00001 -3.13415 D105 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D106 0.00050 0.00000 0.00000 -0.00000 -0.00000 0.00050 D107 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D108 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D109 -0.00166 0.00000 0.00000 -0.00000 -0.00000 -0.00167 D110 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D111 3.13478 0.00000 0.00000 -0.00001 -0.00001 3.13478 D112 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D113 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D114 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D115 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D120 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D122 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000294 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.191259D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747130 -1.563768 2.599358 2 9 0 -3.557642 -0.956613 1.729434 3 9 0 -6.923129 -0.957281 -1.513401 4 8 0 -0.782902 0.324082 -1.209762 5 7 0 -2.191443 1.985876 0.816333 6 7 0 1.565466 -1.040962 0.233175 7 7 0 -1.983722 2.729469 -0.291373 8 7 0 -3.807498 3.454277 0.812042 9 7 0 8.668226 0.759170 -1.745510 10 6 0 -1.504157 -0.181156 -0.113048 11 6 0 -0.862871 -1.542497 0.272665 12 6 0 -1.381599 0.814057 1.060320 13 6 0 -2.968660 -0.393867 -0.487142 14 6 0 -0.774671 -2.470219 -0.935753 15 6 0 0.493708 -1.360423 0.886717 16 6 0 -3.929640 -0.773779 0.442633 17 6 0 -3.407232 -0.212317 -1.795936 18 6 0 2.658687 -0.932243 1.061403 19 6 0 -5.260512 -0.969853 0.133252 20 6 0 -4.733909 -0.398512 -2.159671 21 6 0 -3.287263 2.421199 1.450451 22 6 0 2.399404 -1.179312 2.382295 23 6 0 -5.637024 -0.774500 -1.183372 24 6 0 3.956220 -0.572928 0.480106 25 6 0 -2.977913 3.597057 -0.246097 26 6 0 5.120898 -0.526551 1.254022 27 6 0 4.038264 -0.268013 -0.882530 28 6 0 6.333168 -0.183620 0.688074 29 6 0 5.245817 0.075532 -1.460228 30 6 0 6.401971 0.119887 -0.675902 31 6 0 7.652156 0.472732 -1.265724 32 1 0 -1.515928 -1.984384 1.025807 33 1 0 -0.339406 1.116158 1.146254 34 1 0 -1.705985 0.376736 1.999346 35 1 0 -0.102081 -2.047197 -1.677536 36 1 0 -1.756508 -2.606826 -1.385821 37 1 0 -0.393717 -3.443809 -0.632910 38 1 0 -1.027706 1.259994 -1.300215 39 1 0 -2.679606 0.076285 -2.539473 40 1 0 -5.971672 -1.260264 0.890822 41 1 0 -5.066796 -0.256801 -3.176836 42 1 0 -3.654543 1.967373 2.355614 43 1 0 3.074141 -1.158209 3.220550 44 1 0 -3.100044 4.356490 -1.000032 45 1 0 5.085402 -0.764438 2.307529 46 1 0 3.139015 -0.303887 -1.478814 47 1 0 7.227491 -0.151444 1.293068 48 1 0 5.300212 0.310116 -2.513404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433561 0.000000 3 F 8.724419 4.673594 0.000000 4 O 4.518227 4.240075 6.279847 0.000000 5 N 4.941090 3.370237 6.039759 2.974998 0.000000 6 N 2.557699 5.337803 8.666820 3.075751 4.859649 7 N 5.851988 4.488662 6.283568 2.841002 1.350219 8 N 7.008559 4.512204 5.880194 4.799374 2.183541 9 N 9.328327 12.825404 15.687269 9.476293 11.224983 10 C 3.786431 2.865811 5.650541 1.406505 2.456042 11 C 2.829498 3.118850 6.345016 2.384974 3.809212 12 C 3.543187 2.884120 6.361622 2.398288 1.445178 13 C 4.970136 2.361524 4.124132 2.411467 2.822462 14 C 3.954054 4.139946 6.358160 2.807716 4.993379 15 C 1.743190 4.157724 7.805931 2.976998 4.291004 16 C 5.210347 1.351913 3.580603 3.719902 3.282785 17 C 6.197077 3.606222 3.605042 2.741977 3.624106 18 C 2.533413 6.252168 9.921766 4.310577 5.665619 19 C 6.521210 2.334039 2.340068 4.850459 4.315335 20 C 7.351732 4.101246 2.350015 4.127339 4.583234 21 C 5.785868 3.400080 5.780836 4.212655 1.338818 22 C 1.710243 5.996850 10.106204 5.028930 5.791936 23 C 7.462534 3.583495 1.340296 4.976955 4.846703 24 C 3.971303 7.626673 11.067160 5.110729 6.667405 25 C 6.971848 4.997471 6.157336 4.056980 2.084033 26 C 4.692078 8.702185 12.365385 6.453577 7.744301 27 C 4.963274 8.061905 11.001147 4.868398 6.839255 28 C 6.063138 9.975474 13.460106 7.382276 8.797282 29 C 6.277399 9.420200 12.212812 6.039036 8.009057 30 C 6.748278 10.302349 13.394775 7.207573 8.919387 31 C 8.171021 11.690747 14.647362 8.436553 10.174528 32 H 2.788263 2.391652 6.061381 3.296075 4.032762 33 H 3.236368 3.872147 7.397183 2.524853 2.072510 34 H 3.184862 2.297674 6.429431 3.339645 2.055364 35 H 4.387105 4.973703 6.909526 2.511035 5.181747 36 H 4.820563 3.958800 5.425057 3.093401 5.111904 37 H 3.909430 4.666608 7.042109 3.831609 5.900306 38 H 5.131310 4.526886 6.302204 0.971618 2.522096 39 H 6.390608 4.478994 4.486488 2.329597 3.891822 40 H 6.939273 2.573522 2.603336 5.817727 4.983283 41 H 8.299056 5.180615 2.589143 4.749585 5.407648 42 H 5.648282 2.991853 5.848635 4.864015 2.123768 43 H 2.442404 6.800339 11.063276 6.058187 6.587254 44 H 7.925012 5.990697 6.566254 4.655476 3.121626 45 H 4.420939 8.664487 12.603234 6.927713 7.920882 46 H 4.892842 7.454135 10.083396 3.980976 6.238950 47 H 6.759891 10.823945 14.448726 8.405752 9.670146 48 H 7.098052 9.902922 12.329492 6.221250 8.367809 6 7 8 9 10 6 N 0.000000 7 N 5.204617 0.000000 8 N 7.029296 2.251451 0.000000 9 N 7.589787 10.929802 13.017233 0.000000 10 C 3.206512 2.955253 4.401993 10.345362 0.000000 11 C 2.479903 4.452431 5.824903 10.010620 1.553470 12 C 3.579170 2.420420 3.594077 10.434303 1.543458 13 C 4.636366 3.280801 4.147256 11.761382 1.526421 14 C 2.980840 5.377155 6.881314 10.012640 2.539449 15 C 1.295314 4.924711 6.456569 8.845566 2.526196 16 C 5.505583 4.074078 4.245920 12.878048 2.557919 17 C 5.434305 3.597805 4.517264 12.114579 2.540626 18 C 1.375832 6.065484 7.817627 6.845012 4.390073 19 C 6.827080 4.960106 4.705840 14.160826 3.846155 20 C 6.769090 4.564902 4.953109 13.458416 3.829779 21 C 6.084184 2.197317 1.321159 12.486401 3.520830 22 C 2.309396 6.452818 7.903257 7.752072 4.739287 23 C 7.345302 5.140047 5.021095 14.398205 4.310248 24 C 2.448619 6.839876 8.752364 5.378741 5.506453 25 C 6.510239 1.320293 1.352130 12.080330 4.057653 26 C 3.734681 7.966526 9.785632 4.820146 6.773443 27 C 2.820812 6.752679 8.847768 4.820413 5.596256 28 C 4.865486 8.866570 10.774172 3.501954 7.878164 29 C 4.202280 7.789470 9.926814 3.501660 6.887883 30 C 5.056261 8.790770 10.842758 2.586243 7.931853 31 C 6.448703 9.944464 12.022080 1.159586 9.251719 32 H 3.318629 4.916728 5.905592 10.905241 2.132783 33 H 3.019175 2.715385 4.195969 9.467163 2.150700 34 H 3.978897 3.295434 3.911177 11.036052 2.194125 35 H 2.728377 5.317759 7.084796 9.208615 2.809902 36 H 4.013551 5.452108 6.765658 10.960583 2.750910 37 H 3.219033 6.383896 7.831052 10.050956 3.485432 38 H 3.790808 2.022643 4.123561 9.719063 1.926989 39 H 5.191960 3.546491 4.890360 11.396051 2.708411 40 H 7.568952 5.763619 5.188135 15.011827 4.704351 41 H 7.498666 5.171949 5.591876 13.846722 4.699460 42 H 6.387748 3.221642 2.148695 13.043374 3.915946 43 H 3.348770 7.282144 8.627450 7.722168 5.747027 44 H 7.240185 2.096561 2.144317 12.328366 4.891199 45 H 4.095041 8.302662 9.955788 5.620065 7.044267 46 H 2.439312 6.070725 8.223494 5.636788 4.841428 47 H 5.828648 9.780417 11.619104 3.483948 8.844191 48 H 4.828813 7.990393 10.192876 3.483507 7.232047 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053864 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166209 3.065171 1.390071 3.838188 4.484124 17 C 3.538681 3.648950 1.392209 3.573292 4.871562 18 C 3.660040 4.401531 5.861304 4.259337 2.213818 19 C 4.436958 4.368953 2.443202 4.849396 5.816468 20 C 4.712737 4.803816 2.431764 4.633089 6.126478 21 C 4.793301 2.523224 3.432254 5.994419 5.377193 22 C 3.901908 4.474049 6.137321 4.769763 2.429245 23 C 5.049990 5.066193 2.783843 5.155507 6.497265 24 C 4.920034 5.545510 6.994397 5.290151 3.574139 25 C 5.581892 3.464106 3.998207 6.491667 6.157274 26 C 6.148228 6.642079 8.275881 6.582605 4.716051 27 C 5.194219 5.858367 7.019200 5.293098 4.109437 28 C 7.334992 7.787911 9.378132 7.641121 5.960170 29 C 6.552634 7.128901 8.285220 6.557606 5.491144 30 C 7.512739 8.005018 9.386603 7.634158 6.288138 31 C 8.884452 9.334651 10.684518 8.932035 7.696547 32 H 1.090399 2.801876 2.632336 2.152491 2.108864 33 H 2.847037 1.088493 3.444000 4.169690 2.625813 34 H 2.715828 1.085470 2.893233 4.193722 3.015678 35 H 2.153325 4.161706 3.516791 1.086999 2.720665 36 H 2.163783 4.222156 2.678456 1.088682 3.432408 37 H 2.157582 4.687468 3.994212 1.088447 2.727139 38 H 3.217931 2.428215 2.676499 3.756508 3.736838 39 H 3.718749 3.897132 2.125242 3.561654 4.885983 40 H 5.153796 5.039872 3.415773 5.639964 6.466157 41 H 5.587939 5.716722 3.414003 5.323910 6.974931 42 H 4.944825 2.859056 3.758610 6.230489 5.517234 43 H 4.933333 5.330108 7.130684 5.814601 3.485154 44 H 6.436051 4.443753 4.779771 7.212174 7.011275 45 H 6.334667 6.772687 8.533196 6.911514 4.843301 46 H 4.540587 5.304051 6.188313 4.506091 3.702656 47 H 8.272255 8.666187 10.353232 8.624323 6.853509 48 H 7.012700 7.594212 8.542575 6.864652 6.119968 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619217 6.743742 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749483 1.388180 8.081502 2.420999 0.000000 21 C 3.411192 4.181964 6.837489 4.138593 4.803804 22 C 6.632008 7.218706 1.368586 7.986011 8.492541 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888506 7.715623 1.466493 9.231793 9.083897 25 C 4.525963 4.134930 7.348154 5.119651 4.765486 26 C 9.090198 9.062560 2.502832 10.451139 10.430097 27 C 8.093167 7.501522 2.474531 9.380386 8.865616 28 C 10.282692 10.052191 3.768504 11.633547 11.429612 29 C 9.409103 8.664342 3.750663 10.677779 10.015432 30 C 10.430338 9.878528 4.258800 11.741200 11.246250 31 C 11.773286 11.093263 5.685438 13.068098 12.448808 32 H 2.762546 3.831382 4.305308 3.980935 4.797673 33 H 4.117854 4.453413 3.632039 5.440119 5.703948 34 H 2.948165 4.200642 4.652261 4.234415 5.202572 35 H 4.557073 3.782173 4.045584 5.572166 4.940086 36 H 3.380207 2.937134 5.318561 4.155154 3.786873 37 H 4.559451 4.569075 4.300679 5.512999 5.517436 38 H 3.949047 2.841758 4.896186 4.994366 4.150331 39 H 3.343374 1.079620 6.517730 3.859915 2.142392 40 H 2.146494 3.859172 8.638275 1.078888 3.402966 41 H 3.828962 2.159402 8.837533 3.391557 1.079593 42 H 3.353967 4.695485 7.066798 4.018125 5.210589 43 H 7.544372 8.250336 2.210335 8.890069 9.512600 44 H 5.393438 4.647777 8.085988 5.858488 5.159876 45 H 9.205917 9.448180 2.733118 10.573912 10.793917 46 H 7.340207 6.554564 2.660497 8.578714 7.902877 47 H 11.206788 11.074429 4.640827 12.568420 12.452210 48 H 9.752084 8.752559 4.615230 10.962299 10.065330 21 22 23 24 25 21 C 0.000000 22 C 6.794865 0.000000 23 C 4.761396 8.801251 0.000000 24 C 7.897747 2.531739 9.738486 0.000000 25 C 2.087251 7.657524 5.201910 8.123936 0.000000 26 C 8.912070 3.017553 11.033370 1.399133 9.211147 27 C 8.144815 3.765025 9.693206 1.398743 8.035580 28 C 9.995949 4.397305 12.130002 2.417581 10.092691 29 C 9.315990 4.943854 10.919498 2.418359 9.028011 30 C 10.183255 5.202022 12.082834 2.792499 10.012875 31 C 11.438751 6.605203 13.347834 4.219156 11.126518 32 H 4.767296 4.221140 4.829879 5.677534 5.908267 33 H 3.238136 3.781278 6.088227 4.663600 3.880105 34 H 2.642263 4.407057 5.187302 5.938898 4.126776 35 H 6.316348 4.846946 5.700837 4.826872 6.494385 36 H 5.972326 5.788618 4.296138 6.344579 6.424870 37 H 6.863768 4.692647 5.909355 5.329420 7.510092 38 H 3.744350 5.590722 5.039706 5.600773 3.221232 39 H 4.667693 7.183081 3.362910 7.319393 4.212410 40 H 4.590469 8.503291 2.156441 9.960128 5.817967 41 H 5.634732 9.354096 2.137071 9.741046 5.273034 42 H 1.077113 6.822947 4.896175 8.239804 3.143660 43 H 7.510850 1.076284 9.768632 2.937797 8.441419 44 H 3.128142 8.504656 5.726862 8.733890 1.077067 45 H 8.999133 2.718878 11.276388 2.156665 9.516338 46 H 7.569923 4.027600 8.793613 2.139527 7.358924 47 H 10.826048 5.055032 13.115513 3.397024 10.980462 48 H 9.690900 5.882258 11.071067 3.398115 9.190866 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426658 32 H 6.798883 6.118556 8.060095 7.492985 8.367610 33 H 5.703072 5.019551 6.813413 6.250710 7.054005 34 H 6.926599 6.458894 8.164644 7.770903 8.541773 35 H 6.179475 4.576023 7.105031 5.757883 6.928364 36 H 7.654739 6.269189 8.695737 7.498876 8.631323 37 H 6.517813 5.458063 7.591102 6.698848 7.673536 38 H 6.893562 5.307854 7.760141 6.386364 7.542527 39 H 8.694934 6.927754 9.576780 7.998569 9.270914 40 H 11.122741 10.214116 12.353516 11.538798 12.548565 41 H 11.112803 9.389680 12.037528 10.459789 11.744326 42 H 9.189207 8.640707 10.351900 9.866921 10.664745 43 H 2.907824 4.307813 4.240816 5.305467 5.281129 44 H 9.823886 8.506191 10.604141 9.391048 10.408754 45 H 1.080614 3.394026 2.125301 3.863583 3.378793 46 H 3.383169 1.079579 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764338 0.000000 33 H 8.372377 3.318444 0.000000 34 H 9.911847 2.561013 1.772583 0.000000 35 H 8.163812 3.051389 4.246991 4.686942 0.000000 36 H 9.900559 2.502252 4.720190 4.512599 1.770709 37 H 8.970832 2.478028 4.895066 4.821554 1.768281 38 H 8.715559 4.021782 2.545517 3.482429 3.454948 39 H 10.417529 4.279220 4.488034 4.651783 3.449021 40 H 13.901894 4.516218 6.118419 4.701561 6.455062 41 H 12.882403 5.766752 6.551515 6.203973 5.486512 42 H 11.966181 4.685984 3.630049 2.540459 6.708432 43 H 6.613989 5.154434 4.596494 5.166914 5.905077 44 H 11.435208 6.842524 4.767328 5.174757 7.103099 45 H 4.570225 6.834372 5.857794 6.893490 6.666048 46 H 4.584428 5.546683 4.583331 6.002905 3.685557 47 H 2.667837 8.937475 7.673741 8.976903 8.132711 48 H 2.667356 8.015642 6.771122 8.334036 5.953182 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935832 4.793016 0.000000 39 H 3.063022 4.609916 2.380273 0.000000 40 H 4.976338 6.180874 5.966167 4.938723 0.000000 41 H 4.437157 6.202116 4.704958 2.493162 4.286208 42 H 6.206784 6.988931 4.556945 5.337471 4.234660 43 H 6.830250 5.665612 6.565834 8.234527 9.341562 44 H 7.102231 8.264602 3.738046 4.568020 6.585552 45 H 7.990430 6.770965 7.381343 9.192148 11.158485 46 H 5.410945 4.801548 4.454120 5.926709 9.462265 47 H 9.691109 8.522433 8.767300 10.625008 13.251761 48 H 7.718633 7.074535 6.512806 7.983286 11.878982 41 42 43 44 45 41 H 0.000000 42 H 6.127758 0.000000 43 H 10.392976 7.469442 0.000000 44 H 5.467088 4.156406 9.292244 0.000000 45 H 11.550026 9.157060 2.243621 10.206145 0.000000 46 H 8.379788 8.124894 4.776830 7.802192 4.282163 47 H 13.082073 11.137192 4.688185 11.499468 2.448149 48 H 10.403673 10.326736 6.323733 9.446044 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901097 0.0620183 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3313792474 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2915637679 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3306 2786. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3633 238. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000701 -0.000003399 -0.000002062 2 9 0.000000336 -0.000003257 -0.000000940 3 9 0.000000203 0.000000049 -0.000000459 4 8 -0.000000141 0.000001120 0.000000709 5 7 -0.000000418 -0.000001236 0.000003204 6 7 0.000000270 0.000000156 -0.000001475 7 7 -0.000000836 -0.000000474 0.000003553 8 7 -0.000000981 -0.000002389 0.000005338 9 7 -0.000000346 0.000004885 0.000000341 10 6 0.000000115 -0.000000191 -0.000000172 11 6 0.000000380 -0.000000596 -0.000001813 12 6 -0.000000188 -0.000001665 0.000001388 13 6 -0.000000077 -0.000000237 -0.000000207 14 6 0.000000612 0.000000962 -0.000003196 15 6 0.000000382 -0.000000994 -0.000001641 16 6 0.000000137 -0.000001857 -0.000000381 17 6 -0.000000128 0.000001417 0.000000158 18 6 0.000000177 -0.000000835 -0.000001388 19 6 0.000000573 -0.000001658 -0.000000443 20 6 -0.000000067 0.000001540 0.000000021 21 6 -0.000000944 -0.000002984 0.000003569 22 6 0.000000543 -0.000002329 -0.000001529 23 6 -0.000000169 0.000000000 -0.000000718 24 6 0.000000402 0.000000515 -0.000000862 25 6 -0.000000863 -0.000000426 0.000005398 26 6 0.000000219 -0.000000257 -0.000000907 27 6 0.000000006 0.000002332 -0.000000808 28 6 0.000000067 0.000000853 -0.000000437 29 6 -0.000000309 0.000003412 -0.000000332 30 6 -0.000000125 0.000002815 -0.000000423 31 6 -0.000000318 0.000003648 0.000000130 32 1 0.000000640 -0.000001762 -0.000002439 33 1 -0.000000242 -0.000001626 0.000001693 34 1 0.000000048 -0.000003142 0.000000756 35 1 0.000000415 0.000002195 -0.000002583 36 1 0.000000621 0.000001366 -0.000003148 37 1 0.000000875 0.000000753 -0.000004400 38 1 -0.000000559 0.000001458 0.000001929 39 1 -0.000000293 0.000002616 0.000000501 40 1 0.000000327 -0.000002898 -0.000001026 41 1 -0.000000229 0.000002787 0.000000226 42 1 -0.000000282 -0.000004110 0.000002989 43 1 0.000000589 -0.000003418 -0.000001692 44 1 -0.000001316 0.000000457 0.000006148 45 1 0.000000406 -0.000001595 -0.000001430 46 1 -0.000000042 0.000002832 -0.000000528 47 1 0.000000162 0.000000341 -0.000000688 48 1 -0.000000334 0.000004829 0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006148 RMS 0.000001820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000072 Search for a local minimum. Step number 167 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 DE= 4.59D-11 DEPred=-2.19D-11 R=-2.10D+00 Trust test=-2.10D+00 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-6.70760169D-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: 0.48851 0.51149 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002265 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 -0.00000 0.00000 -0.00000 3.29415 R2 3.23189 0.00000 -0.00000 0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 -0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 -0.00000 0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 -0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 -0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 0.00000 -0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 -0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 0.00000 0.00000 -0.00000 0.00000 2.19130 R16 2.93563 -0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 0.00000 0.00000 -0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 -0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 -0.00000 0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 -0.00000 -0.00000 0.00000 -0.00000 2.06056 R22 2.05695 0.00000 0.00000 -0.00000 0.00000 2.05695 R23 2.05124 -0.00000 -0.00000 0.00000 -0.00000 2.05124 R24 2.62685 0.00000 0.00000 -0.00000 0.00000 2.62685 R25 2.63089 -0.00000 -0.00000 0.00000 -0.00000 2.63089 R26 2.05413 0.00000 -0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 -0.00000 -0.00000 0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 -0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 -0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 -0.00000 -0.00000 0.00000 -0.00000 2.04019 R32 2.58625 0.00000 0.00000 -0.00000 0.00000 2.58625 R33 2.77127 0.00000 0.00000 -0.00000 0.00000 2.77127 R34 2.61399 0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 0.00000 0.00000 -0.00000 0.00000 2.03880 R36 2.61175 0.00000 -0.00000 0.00000 -0.00000 2.61175 R37 2.04014 0.00000 0.00000 -0.00000 0.00000 2.04014 R38 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 -0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 0.00000 0.00000 -0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 -0.00000 0.00000 2.64324 R42 2.03536 0.00000 0.00000 -0.00000 0.00000 2.03536 R43 2.60994 -0.00000 -0.00000 0.00000 -0.00000 2.60994 R44 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 -0.00000 -0.00000 0.00000 -0.00000 2.61161 R46 2.04011 -0.00000 -0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 0.00000 0.00000 0.00000 0.00000 2.64378 R48 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 -0.00000 -0.00000 0.00000 -0.00000 2.04158 R51 2.69599 -0.00000 -0.00000 0.00000 -0.00000 2.69599 A1 1.56033 0.00000 0.00000 -0.00000 0.00000 1.56033 A2 1.86440 -0.00000 -0.00000 0.00000 -0.00000 1.86440 A3 2.09306 -0.00000 -0.00000 -0.00000 -0.00000 2.09306 A4 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A5 2.26836 -0.00000 -0.00000 -0.00000 -0.00000 2.26836 A6 1.95327 -0.00000 -0.00000 0.00000 -0.00000 1.95327 A7 1.79047 -0.00000 -0.00000 -0.00000 -0.00000 1.79047 A8 1.79172 -0.00000 -0.00000 -0.00000 -0.00000 1.79172 A9 1.87204 -0.00000 -0.00000 0.00000 -0.00000 1.87203 A10 1.89699 0.00000 0.00000 0.00000 0.00000 1.89699 A11 1.92939 -0.00000 0.00000 -0.00000 0.00000 1.92939 A12 1.92145 -0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91219 0.00000 -0.00000 0.00000 -0.00000 1.91219 A14 1.93088 0.00000 0.00000 -0.00000 0.00000 1.93088 A15 1.93906 0.00000 0.00000 0.00000 0.00000 1.93906 A16 1.94826 -0.00000 0.00000 0.00000 0.00000 1.94826 A17 1.85396 -0.00000 -0.00000 -0.00000 -0.00000 1.85396 A18 1.92373 -0.00000 -0.00000 0.00000 -0.00000 1.92373 A19 1.91261 -0.00000 0.00000 -0.00000 0.00000 1.91261 A20 1.88394 0.00000 0.00000 -0.00000 0.00000 1.88394 A21 1.92835 0.00000 0.00000 -0.00000 0.00000 1.92835 A22 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A23 1.88101 -0.00000 -0.00000 0.00000 -0.00000 1.88101 A24 1.89125 -0.00000 0.00000 0.00000 0.00000 1.89125 A25 1.95427 -0.00000 -0.00000 0.00000 -0.00000 1.95427 A26 1.90673 0.00000 -0.00000 0.00000 -0.00000 1.90673 A27 2.13819 0.00000 0.00000 0.00000 0.00000 2.13819 A28 2.11118 -0.00000 -0.00000 -0.00000 -0.00000 2.11118 A29 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 A30 1.91725 0.00000 0.00000 -0.00000 0.00000 1.91725 A31 1.93000 -0.00000 -0.00000 -0.00000 -0.00000 1.93000 A32 1.92164 -0.00000 -0.00000 0.00000 -0.00000 1.92164 A33 1.90154 0.00000 0.00000 0.00000 0.00000 1.90154 A34 1.89801 0.00000 0.00000 0.00000 0.00000 1.89801 A35 1.89487 0.00000 0.00000 0.00000 0.00000 1.89487 A36 1.98688 -0.00000 0.00000 -0.00000 0.00000 1.98688 A37 2.11701 0.00000 0.00000 -0.00000 0.00000 2.11701 A38 2.17928 -0.00000 -0.00000 0.00000 -0.00000 2.17928 A39 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A40 2.04814 0.00000 0.00000 0.00000 0.00000 2.04815 A41 2.15969 -0.00000 -0.00000 -0.00000 -0.00000 2.15969 A42 2.12927 0.00000 0.00000 -0.00000 0.00000 2.12927 A43 2.06007 -0.00000 -0.00000 -0.00000 -0.00000 2.06007 A44 2.09382 -0.00000 -0.00000 0.00000 -0.00000 2.09382 A45 2.00006 0.00000 -0.00000 -0.00000 -0.00000 2.00006 A46 2.07577 0.00000 0.00000 0.00000 0.00000 2.07577 A47 2.20735 -0.00000 -0.00000 -0.00000 -0.00000 2.20735 A48 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 A49 2.11342 0.00000 0.00000 -0.00000 0.00000 2.11342 A50 2.12580 -0.00000 -0.00000 0.00000 -0.00000 2.12580 A51 2.06677 -0.00000 -0.00000 -0.00000 -0.00000 2.06677 A52 2.12228 -0.00000 -0.00000 0.00000 -0.00000 2.12228 A53 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A54 1.92590 -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 0.000150 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.773086D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747129 -1.563772 2.599351 2 9 0 -3.557640 -0.956619 1.729432 3 9 0 -6.923131 -0.957276 -1.513399 4 8 0 -0.782904 0.324088 -1.209763 5 7 0 -2.191444 1.985875 0.816342 6 7 0 1.565466 -1.040962 0.233169 7 7 0 -1.983728 2.729471 -0.291364 8 7 0 -3.807502 3.454272 0.812061 9 7 0 8.668233 0.759160 -1.745506 10 6 0 -1.504158 -0.181154 -0.113050 11 6 0 -0.862871 -1.542496 0.272657 12 6 0 -1.381599 0.814055 1.060322 13 6 0 -2.968662 -0.393864 -0.487143 14 6 0 -0.774669 -2.470213 -0.935765 15 6 0 0.493708 -1.360424 0.886710 16 6 0 -3.929640 -0.773781 0.442632 17 6 0 -3.407236 -0.212309 -1.795936 18 6 0 2.658687 -0.932242 1.061398 19 6 0 -5.260512 -0.969854 0.133252 20 6 0 -4.733913 -0.398503 -2.159670 21 6 0 -3.287264 2.421192 1.450464 22 6 0 2.399402 -1.179312 2.382290 23 6 0 -5.637026 -0.774496 -1.183372 24 6 0 3.956221 -0.572928 0.480104 25 6 0 -2.977919 3.597057 -0.246080 26 6 0 5.120890 -0.526511 1.254031 27 6 0 4.038276 -0.268056 -0.882541 28 6 0 6.333162 -0.183583 0.688085 29 6 0 5.245831 0.075486 -1.460238 30 6 0 6.401976 0.119880 -0.675901 31 6 0 7.652163 0.472722 -1.265721 32 1 0 -1.515927 -1.984387 1.025797 33 1 0 -0.339406 1.116157 1.146256 34 1 0 -1.705983 0.376730 1.999346 35 1 0 -0.102077 -2.047189 -1.677545 36 1 0 -1.756506 -2.606815 -1.385836 37 1 0 -0.393719 -3.443805 -0.632926 38 1 0 -1.027710 1.259999 -1.300214 39 1 0 -2.679610 0.076296 -2.539472 40 1 0 -5.971672 -1.260268 0.890820 41 1 0 -5.066801 -0.256789 -3.176835 42 1 0 -3.654539 1.967364 2.355627 43 1 0 3.074139 -1.158214 3.220546 44 1 0 -3.100054 4.356493 -1.000012 45 1 0 5.085386 -0.764361 2.307546 46 1 0 3.139034 -0.303960 -1.478834 47 1 0 7.227478 -0.151375 1.293087 48 1 0 5.300234 0.310036 -2.513421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433558 0.000000 3 F 8.724416 4.673594 0.000000 4 O 4.518226 4.240075 6.279848 0.000000 5 N 4.941085 3.370237 6.039759 2.975000 0.000000 6 N 2.557699 5.337803 8.666822 3.075753 4.859651 7 N 5.851986 4.488660 6.283564 2.841004 1.350219 8 N 7.008554 4.512201 5.880193 4.799377 2.183541 9 N 9.328327 12.825407 15.687277 9.476302 11.224994 10 C 3.786429 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118850 6.345016 2.384973 3.809212 12 C 3.543184 2.884120 6.361622 2.398289 1.445177 13 C 4.970134 2.361524 4.124132 2.411467 2.822463 14 C 3.954055 4.139948 6.358162 2.807714 4.993380 15 C 1.743189 4.157723 7.805931 2.976998 4.291004 16 C 5.210344 1.351913 3.580603 3.719902 3.282786 17 C 6.197075 3.606222 3.605042 2.741977 3.624108 18 C 2.533413 6.252167 9.921767 4.310578 5.665619 19 C 6.521207 2.334039 2.340068 4.850459 4.315336 20 C 7.351731 4.101246 2.350015 4.127340 4.583236 21 C 5.785862 3.400079 5.780836 4.212657 1.338818 22 C 1.710243 5.996847 10.106202 5.028929 5.791932 23 C 7.462532 3.583495 1.340296 4.976956 4.846704 24 C 3.971303 7.626674 11.067162 5.110733 6.667407 25 C 6.971845 4.997469 6.157333 4.056983 2.084033 26 C 4.692077 8.702177 12.365382 6.453571 7.744281 27 C 4.963275 8.061915 11.001157 4.868417 6.839285 28 C 6.063137 9.975468 13.460106 7.382273 8.797267 29 C 6.277400 9.420209 12.212824 6.039055 8.009086 30 C 6.748278 10.302351 13.394781 7.207580 8.919395 31 C 8.171021 11.690750 14.647370 8.436561 10.174538 32 H 2.788263 2.391652 6.061380 3.296075 4.032762 33 H 3.236365 3.872147 7.397184 2.524854 2.072510 34 H 3.184856 2.297674 6.429432 3.339645 2.055364 35 H 4.387104 4.973706 6.909532 2.511035 5.181750 36 H 4.820565 3.958804 5.425059 3.093395 5.111904 37 H 3.909433 4.666607 7.042108 3.831608 5.900306 38 H 5.131310 4.526886 6.302203 0.971618 2.522098 39 H 6.390607 4.478994 4.486488 2.329597 3.891823 40 H 6.939270 2.573523 2.603335 5.817727 4.983283 41 H 8.299054 5.180616 2.589144 4.749585 5.407649 42 H 5.648274 2.991853 5.848639 4.864016 2.123768 43 H 2.442404 6.800335 11.063274 6.058187 6.587249 44 H 7.925009 5.990694 6.566250 4.655478 3.121625 45 H 4.420937 8.664473 12.603227 6.927699 7.920843 46 H 4.892845 7.454152 10.083412 3.981010 6.239004 47 H 6.759890 10.823936 14.448722 8.405744 9.670120 48 H 7.098053 9.902937 12.329509 6.221277 8.367855 6 7 8 9 10 6 N 0.000000 7 N 5.204621 0.000000 8 N 7.029298 2.251451 0.000000 9 N 7.589788 10.929818 13.017248 0.000000 10 C 3.206514 2.955253 4.401993 10.345368 0.000000 11 C 2.479903 4.452430 5.824903 10.010622 1.553470 12 C 3.579171 2.420420 3.594076 10.434309 1.543458 13 C 4.636368 3.280799 4.147256 11.761389 1.526422 14 C 2.980839 5.377154 6.881315 10.012639 2.539450 15 C 1.295314 4.924712 6.456569 8.845567 2.526196 16 C 5.505584 4.074076 4.245919 12.878053 2.557919 17 C 5.434307 3.597802 4.517265 12.114588 2.540626 18 C 1.375832 6.065486 7.817626 6.845012 4.390073 19 C 6.827080 4.960102 4.705838 14.160832 3.846155 20 C 6.769092 4.564899 4.953110 13.458426 3.829779 21 C 6.084185 2.197318 1.321159 12.486412 3.520831 22 C 2.309396 6.452816 7.903251 7.752071 4.739285 23 C 7.345304 5.140044 5.021095 14.398213 4.310249 24 C 2.448620 6.839882 8.752367 5.378741 5.506456 25 C 6.510242 1.320293 1.352130 12.080348 4.057653 26 C 3.734683 7.966509 9.785610 4.820146 6.773437 27 C 2.820812 6.752717 8.847804 4.820413 5.596270 28 C 4.865488 8.866559 10.774155 3.501954 7.878160 29 C 4.202281 7.789507 9.926851 3.501660 6.887897 30 C 5.056262 8.790783 10.842769 2.586243 7.931858 31 C 6.448704 9.944480 12.022093 1.159586 9.251725 32 H 3.318629 4.916727 5.905591 10.905241 2.132782 33 H 3.019176 2.715387 4.195969 9.467169 2.150700 34 H 3.978896 3.295434 3.911176 11.036056 2.194125 35 H 2.728373 5.317761 7.084799 9.208613 2.809904 36 H 4.013549 5.452105 6.765657 10.960581 2.750908 37 H 3.219034 6.383895 7.831051 10.050956 3.485432 38 H 3.790811 2.022645 4.123564 9.719076 1.926988 39 H 5.191963 3.546488 4.890362 11.396062 2.708411 40 H 7.568953 5.763616 5.188133 15.011833 4.704352 41 H 7.498668 5.171946 5.591878 13.846733 4.699460 42 H 6.387747 3.221642 2.148695 13.043380 3.915946 43 H 3.348770 7.282143 8.627445 7.722168 5.747026 44 H 7.240189 2.096561 2.144317 12.328388 4.891199 45 H 4.095044 8.302624 9.955742 5.620065 7.044253 46 H 2.439312 6.070789 8.223556 5.636788 4.841454 47 H 5.828650 9.780392 11.619072 3.483949 8.844183 48 H 4.828814 7.990451 10.192934 3.483507 7.232067 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053865 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166210 3.065171 1.390071 3.838189 4.484123 17 C 3.538681 3.648950 1.392209 3.573293 4.871562 18 C 3.660040 4.401530 5.861304 4.259337 2.213818 19 C 4.436958 4.368954 2.443201 4.849398 5.816468 20 C 4.712737 4.803816 2.431764 4.633091 6.126479 21 C 4.793301 2.523224 3.432254 5.994419 5.377192 22 C 3.901908 4.474045 6.137319 4.769764 2.429245 23 C 5.049990 5.066194 2.783843 5.155509 6.497265 24 C 4.920035 5.545511 6.994400 5.290151 3.574140 25 C 5.581893 3.464106 3.998206 6.491667 6.157275 26 C 6.148229 6.642063 8.275877 6.582614 4.716052 27 C 5.194220 5.858389 7.019213 5.293087 4.109438 28 C 7.334993 7.787900 9.378129 7.641128 5.960171 29 C 6.552635 7.128922 8.285233 6.557597 5.491145 30 C 7.512740 8.005023 9.386609 7.634157 6.288139 31 C 8.884453 9.334658 10.684525 8.932034 7.696548 32 H 1.090399 2.801877 2.632335 2.152491 2.108865 33 H 2.847038 1.088493 3.444001 4.169690 2.625813 34 H 2.715828 1.085470 2.893234 4.193722 3.015676 35 H 2.153325 4.161707 3.516795 1.086999 2.720664 36 H 2.163783 4.222155 2.678455 1.088682 3.432408 37 H 2.157582 4.687469 3.994211 1.088447 2.727140 38 H 3.217930 2.428216 2.676498 3.756506 3.736840 39 H 3.718749 3.897132 2.125242 3.561654 4.885984 40 H 5.153797 5.039873 3.415774 5.639966 6.466157 41 H 5.587939 5.716722 3.414003 5.323911 6.974931 42 H 4.944825 2.859055 3.758612 6.230490 5.517232 43 H 4.933333 5.330104 7.130682 5.814601 3.485154 44 H 6.436050 4.443752 4.779769 7.212174 7.011276 45 H 6.334669 6.772655 8.533185 6.911530 4.843302 46 H 4.540588 5.304092 6.188335 4.506068 3.702657 47 H 8.272257 8.666166 10.353226 8.624335 6.853510 48 H 7.012701 7.594245 8.542594 6.864636 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619217 6.743744 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081503 2.420999 0.000000 21 C 3.411192 4.181966 6.837487 4.138593 4.803805 22 C 6.632006 7.218705 1.368586 7.986009 8.492540 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888507 7.715627 1.466494 9.231794 9.083901 25 C 4.525961 4.134929 7.348155 5.119649 4.765485 26 C 9.090193 9.062558 2.502832 10.451135 10.430095 27 C 8.093178 7.501536 2.474532 9.380396 8.865629 28 C 10.282689 10.052191 3.768504 11.633544 11.429613 29 C 9.409114 8.664357 3.750663 10.677790 10.015446 30 C 10.430342 9.878536 4.258800 11.741205 11.246258 31 C 11.773291 11.093272 5.685438 13.068103 12.448817 32 H 2.762545 3.831381 4.305309 3.980933 4.797672 33 H 4.117855 4.453413 3.632038 5.440120 5.703948 34 H 2.948166 4.200642 4.652257 4.234416 5.202572 35 H 4.557077 3.782178 4.045582 5.572171 4.940092 36 H 3.380210 2.937132 5.318560 4.155157 3.786873 37 H 4.559450 4.569074 4.300681 5.512997 5.517435 38 H 3.949047 2.841756 4.896188 4.994366 4.150330 39 H 3.343374 1.079620 6.517732 3.859914 2.142392 40 H 2.146494 3.859172 8.638275 1.078888 3.402966 41 H 3.828962 2.159402 8.837534 3.391557 1.079593 42 H 3.353969 4.695488 7.066794 4.018128 5.210593 43 H 7.544370 8.250336 2.210335 8.890066 9.512600 44 H 5.393436 4.647775 8.085990 5.858485 5.159873 45 H 9.205905 9.448172 2.733119 10.573902 10.793910 46 H 7.340226 6.554586 2.660498 8.578731 7.902896 47 H 11.206781 11.074426 4.640827 12.568414 12.452207 48 H 9.752101 8.752580 4.615231 10.962315 10.065350 21 22 23 24 25 21 C 0.000000 22 C 6.794858 0.000000 23 C 4.761397 8.801250 0.000000 24 C 7.897748 2.531738 9.738489 0.000000 25 C 2.087250 7.657521 5.201908 8.123941 0.000000 26 C 8.912048 3.017551 11.033367 1.399133 9.211127 27 C 8.144845 3.765026 9.693217 1.398743 8.035619 28 C 9.995933 4.397304 12.130002 2.417581 10.092678 29 C 9.316020 4.943854 10.919510 2.418359 9.028051 30 C 10.183262 5.202022 12.082840 2.792499 10.012889 31 C 11.438761 6.605202 13.347842 4.219156 11.126535 32 H 4.767295 4.221140 4.829877 5.677535 5.908266 33 H 3.238136 3.781273 6.088227 4.663601 3.880106 34 H 2.642262 4.407051 5.187303 5.938897 4.126775 35 H 6.316351 4.846944 5.700843 4.826870 6.494388 36 H 5.972326 5.788619 4.296140 6.344579 6.424868 37 H 6.863767 4.692651 5.909354 5.329422 7.510092 38 H 3.744353 5.590722 5.039705 5.600778 3.221235 39 H 4.667695 7.183081 3.362910 7.319398 4.212410 40 H 4.590468 8.503289 2.156440 9.960129 5.817964 41 H 5.634734 9.354096 2.137071 9.741050 5.273033 42 H 1.077113 6.822938 4.896178 8.239802 3.143660 43 H 7.510844 1.076284 9.768630 2.937797 8.441416 44 H 3.128142 8.504653 5.726858 8.733896 1.077067 45 H 8.999089 2.718875 11.276380 2.156665 9.516295 46 H 7.569976 4.027602 8.793631 2.139527 7.358990 47 H 10.826018 5.055030 13.115509 3.397024 10.980433 48 H 9.690948 5.882259 11.071084 3.398115 9.190928 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798885 6.118556 8.060097 7.492985 8.367611 33 H 5.703052 5.019578 6.813399 6.250734 7.054010 34 H 6.926582 6.458911 8.164632 7.770919 8.541775 35 H 6.179481 4.576010 7.105036 5.757872 6.928361 36 H 7.654747 6.269179 8.695743 7.498866 8.631322 37 H 6.517831 5.458046 7.591116 6.698834 7.673537 38 H 6.893553 5.307882 7.760135 6.386391 7.542537 39 H 8.694932 6.927770 9.576781 7.998585 9.270923 40 H 11.122736 10.214125 12.353514 11.538808 12.548569 41 H 11.112802 9.389693 12.037530 10.459803 11.744335 42 H 9.189183 8.640732 10.351882 9.866946 10.664749 43 H 2.907820 4.307814 4.240813 5.305468 5.281129 44 H 9.823867 8.506233 10.604128 9.391093 10.408771 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372384 3.318446 0.000000 34 H 9.911850 2.561014 1.772582 0.000000 35 H 8.163809 3.051389 4.246991 4.686942 0.000000 36 H 9.900557 2.502253 4.720189 4.512599 1.770709 37 H 8.970832 2.478026 4.895067 4.821553 1.768282 38 H 8.715571 4.021781 2.545519 3.482430 3.454949 39 H 10.417539 4.279219 4.488034 4.651783 3.449026 40 H 13.901899 4.516218 6.118420 4.701563 6.455067 41 H 12.882413 5.766750 6.551515 6.203974 5.486518 42 H 11.966187 4.685984 3.630047 2.540458 6.708435 43 H 6.613988 5.154434 4.596491 5.166909 5.905076 44 H 11.435228 6.842523 4.767329 5.174756 7.103102 45 H 4.570224 6.834376 5.857757 6.893459 6.666061 46 H 4.584428 5.546682 4.583380 6.002938 3.685531 47 H 2.667837 8.937478 7.673716 8.976882 8.132720 48 H 2.667356 8.015641 6.771160 8.334062 5.953164 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935826 4.793015 0.000000 39 H 3.063018 4.609916 2.380271 0.000000 40 H 4.976342 6.180873 5.966166 4.938723 0.000000 41 H 4.437155 6.202116 4.704956 2.493162 4.286208 42 H 6.206786 6.988930 4.556948 5.337473 4.234663 43 H 6.830251 5.665616 6.565834 8.234528 9.341559 44 H 7.102228 8.264602 3.738048 4.568019 6.585549 45 H 7.990444 6.770996 7.381321 9.192141 11.158475 46 H 5.410925 4.801513 4.454170 5.926733 9.462281 47 H 9.691119 8.522456 8.767286 10.625005 13.251755 48 H 7.718617 7.074509 6.512847 7.983309 11.878997 41 42 43 44 45 41 H 0.000000 42 H 6.127762 0.000000 43 H 10.392976 7.469433 0.000000 44 H 5.467085 4.156406 9.292242 0.000000 45 H 11.550020 9.157015 2.243614 10.206102 0.000000 46 H 8.379807 8.124940 4.776832 7.802263 4.282164 47 H 13.082072 11.137160 4.688181 11.499439 2.448148 48 H 10.403693 10.326777 6.323735 9.446113 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901100 0.0620182 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3311097057 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2912942290 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2018. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3633 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3296. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1457 486. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000644 -0.000003256 -0.000002019 2 9 0.000000409 -0.000003324 -0.000000790 3 9 0.000000119 0.000000047 -0.000000530 4 8 -0.000000229 0.000001379 0.000000632 5 7 -0.000000419 -0.000001753 0.000002907 6 7 0.000000318 0.000000132 -0.000001389 7 7 -0.000000873 -0.000000187 0.000004002 8 7 -0.000000931 -0.000002085 0.000004966 9 7 -0.000000378 0.000004781 0.000000365 10 6 0.000000006 -0.000000285 0.000000051 11 6 0.000000431 -0.000000597 -0.000001843 12 6 -0.000000178 -0.000001793 0.000001329 13 6 0.000000073 -0.000000199 -0.000000124 14 6 0.000000588 0.000001018 -0.000003085 15 6 0.000000401 -0.000001058 -0.000001717 16 6 0.000000196 -0.000001708 -0.000000600 17 6 -0.000000127 0.000001419 0.000000151 18 6 0.000000358 -0.000000666 -0.000001330 19 6 0.000000241 -0.000001671 -0.000000727 20 6 -0.000000137 0.000001518 0.000000031 21 6 -0.000000573 -0.000002885 0.000003651 22 6 0.000000523 -0.000002491 -0.000001683 23 6 0.000000111 -0.000000031 -0.000000368 24 6 0.000000125 0.000000465 -0.000000987 25 6 -0.000001101 -0.000000531 0.000005227 26 6 0.000000255 -0.000000224 -0.000001041 27 6 -0.000000032 0.000002317 -0.000000569 28 6 0.000000116 0.000000883 -0.000000741 29 6 -0.000000142 0.000003437 -0.000000211 30 6 -0.000000098 0.000002706 -0.000000242 31 6 -0.000000348 0.000003828 0.000000113 32 1 0.000000630 -0.000001803 -0.000002380 33 1 -0.000000251 -0.000001631 0.000001649 34 1 0.000000044 -0.000003152 0.000000785 35 1 0.000000408 0.000002199 -0.000002591 36 1 0.000000587 0.000001340 -0.000003186 37 1 0.000000894 0.000000720 -0.000004420 38 1 -0.000000498 0.000001440 0.000001896 39 1 -0.000000271 0.000002616 0.000000465 40 1 0.000000417 -0.000002883 -0.000001022 41 1 -0.000000233 0.000002788 0.000000235 42 1 -0.000000395 -0.000004199 0.000003117 43 1 0.000000585 -0.000003423 -0.000001682 44 1 -0.000001348 0.000000433 0.000006219 45 1 0.000000392 -0.000001652 -0.000001319 46 1 -0.000000076 0.000002862 -0.000000554 47 1 0.000000111 0.000000308 -0.000000717 48 1 -0.000000345 0.000004852 0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006219 RMS 0.000001817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000018 Search for a local minimum. Step number 168 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= -2.73D-12 DEPred=-1.77D-11 R= 1.54D-01 Trust test= 1.54D-01 RLast= 7.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-5.69382941D-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= 1.41320464D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002099 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 -0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 -0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 -0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 -0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 -0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 -0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 -0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 -0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 -0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 -0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 -0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 -0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 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 0.000140 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.163987D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747130 -1.563770 2.599357 2 9 0 -3.557642 -0.956612 1.729434 3 9 0 -6.923129 -0.957280 -1.513401 4 8 0 -0.782901 0.324081 -1.209763 5 7 0 -2.191442 1.985877 0.816334 6 7 0 1.565465 -1.040962 0.233174 7 7 0 -1.983723 2.729469 -0.291374 8 7 0 -3.807497 3.454277 0.812045 9 7 0 8.668225 0.759172 -1.745510 10 6 0 -1.504157 -0.181156 -0.113049 11 6 0 -0.862872 -1.542497 0.272664 12 6 0 -1.381598 0.814057 1.060320 13 6 0 -2.968660 -0.393866 -0.487142 14 6 0 -0.774671 -2.470219 -0.935754 15 6 0 0.493708 -1.360424 0.886717 16 6 0 -3.929640 -0.773779 0.442633 17 6 0 -3.407233 -0.212317 -1.795936 18 6 0 2.658687 -0.932243 1.061402 19 6 0 -5.260512 -0.969852 0.133252 20 6 0 -4.733909 -0.398511 -2.159671 21 6 0 -3.287261 2.421198 1.450453 22 6 0 2.399403 -1.179312 2.382295 23 6 0 -5.637024 -0.774500 -1.183372 24 6 0 3.956219 -0.572928 0.480106 25 6 0 -2.977913 3.597057 -0.246095 26 6 0 5.120897 -0.526548 1.254023 27 6 0 4.038265 -0.268016 -0.882531 28 6 0 6.333167 -0.183617 0.688075 29 6 0 5.245818 0.075529 -1.460229 30 6 0 6.401971 0.119887 -0.675902 31 6 0 7.652156 0.472732 -1.265724 32 1 0 -1.515928 -1.984384 1.025806 33 1 0 -0.339405 1.116158 1.146253 34 1 0 -1.705984 0.376736 1.999345 35 1 0 -0.102079 -2.047198 -1.677536 36 1 0 -1.756508 -2.606824 -1.385824 37 1 0 -0.393719 -3.443810 -0.632911 38 1 0 -1.027706 1.259993 -1.300217 39 1 0 -2.679606 0.076284 -2.539473 40 1 0 -5.971673 -1.260262 0.890822 41 1 0 -5.066796 -0.256801 -3.176837 42 1 0 -3.654540 1.967373 2.355617 43 1 0 3.074141 -1.158210 3.220550 44 1 0 -3.100046 4.356490 -1.000030 45 1 0 5.085401 -0.764432 2.307530 46 1 0 3.139016 -0.303892 -1.478815 47 1 0 7.227489 -0.151439 1.293070 48 1 0 5.300213 0.310111 -2.513405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433562 0.000000 3 F 8.724419 4.673594 0.000000 4 O 4.518227 4.240075 6.279847 0.000000 5 N 4.941090 3.370236 6.039760 2.974999 0.000000 6 N 2.557699 5.337803 8.666820 3.075750 4.859648 7 N 5.851990 4.488661 6.283566 2.841003 1.350219 8 N 7.008559 4.512202 5.880195 4.799376 2.183541 9 N 9.328327 12.825403 15.687269 9.476292 11.224982 10 C 3.786431 2.865812 5.650541 1.406505 2.456042 11 C 2.829498 3.118850 6.345016 2.384974 3.809212 12 C 3.543188 2.884120 6.361622 2.398289 1.445177 13 C 4.970136 2.361524 4.124132 2.411467 2.822463 14 C 3.954054 4.139948 6.358161 2.807715 4.993380 15 C 1.743190 4.157724 7.805931 2.976998 4.291004 16 C 5.210348 1.351913 3.580603 3.719902 3.282785 17 C 6.197077 3.606222 3.605042 2.741977 3.624108 18 C 2.533413 6.252168 9.921766 4.310577 5.665619 19 C 6.521210 2.334039 2.340068 4.850459 4.315336 20 C 7.351733 4.101246 2.350015 4.127339 4.583236 21 C 5.785868 3.400079 5.780837 4.212656 1.338818 22 C 1.710243 5.996850 10.106204 5.028930 5.791936 23 C 7.462534 3.583495 1.340296 4.976955 4.846704 24 C 3.971303 7.626673 11.067160 5.110729 6.667404 25 C 6.971849 4.997469 6.157335 4.056982 2.084033 26 C 4.692078 8.702184 12.365384 6.453576 7.744298 27 C 4.963274 8.061906 11.001147 4.868398 6.839256 28 C 6.063138 9.975473 13.460106 7.382275 8.797279 29 C 6.277399 9.420200 12.212813 6.039037 8.009057 30 C 6.748278 10.302348 13.394775 7.207572 8.919385 31 C 8.171021 11.690747 14.647362 8.436553 10.174527 32 H 2.788263 2.391653 6.061381 3.296075 4.032762 33 H 3.236369 3.872147 7.397184 2.524854 2.072510 34 H 3.184862 2.297674 6.429432 3.339645 2.055364 35 H 4.387104 4.973705 6.909529 2.511035 5.181748 36 H 4.820563 3.958802 5.425057 3.093398 5.111904 37 H 3.909430 4.666608 7.042108 3.831608 5.900306 38 H 5.131312 4.526886 6.302203 0.971618 2.522097 39 H 6.390608 4.478994 4.486488 2.329597 3.891823 40 H 6.939274 2.573523 2.603335 5.817727 4.983283 41 H 8.299056 5.180616 2.589143 4.749585 5.407650 42 H 5.648281 2.991853 5.848639 4.864016 2.123768 43 H 2.442404 6.800339 11.063276 6.058187 6.587253 44 H 7.925013 5.990694 6.566252 4.655477 3.121626 45 H 4.420939 8.664486 12.603234 6.927711 7.920878 46 H 4.892842 7.454136 10.083397 3.980977 6.238953 47 H 6.759891 10.823944 14.448725 8.405751 9.670143 48 H 7.098052 9.902922 12.329493 6.221251 8.367811 6 7 8 9 10 6 N 0.000000 7 N 5.204617 0.000000 8 N 7.029295 2.251451 0.000000 9 N 7.589787 10.929802 13.017232 0.000000 10 C 3.206512 2.955253 4.401993 10.345361 0.000000 11 C 2.479903 4.452430 5.824903 10.010620 1.553470 12 C 3.579169 2.420420 3.594077 10.434301 1.543458 13 C 4.636366 3.280800 4.147257 11.761381 1.526422 14 C 2.980840 5.377154 6.881315 10.012639 2.539450 15 C 1.295314 4.924711 6.456569 8.845566 2.526196 16 C 5.505583 4.074077 4.245920 12.878047 2.557919 17 C 5.434305 3.597804 4.517266 12.114578 2.540626 18 C 1.375832 6.065485 7.817626 6.845012 4.390072 19 C 6.827079 4.960104 4.705839 14.160826 3.846155 20 C 6.769090 4.564901 4.953111 13.458416 3.829779 21 C 6.084183 2.197318 1.321159 12.486399 3.520831 22 C 2.309396 6.452818 7.903255 7.752072 4.739287 23 C 7.345302 5.140045 5.021096 14.398205 4.310249 24 C 2.448619 6.839877 8.752363 5.378741 5.506453 25 C 6.510239 1.320293 1.352130 12.080330 4.057653 26 C 3.734682 7.966525 9.785629 4.820146 6.773442 27 C 2.820812 6.752682 8.847770 4.820413 5.596256 28 C 4.865486 8.866569 10.774169 3.501954 7.878163 29 C 4.202280 7.789472 9.926816 3.501660 6.887883 30 C 5.056261 8.790770 10.842757 2.586243 7.931853 31 C 6.448703 9.944464 12.022079 1.159586 9.251718 32 H 3.318629 4.916727 5.905592 10.905241 2.132783 33 H 3.019174 2.715386 4.195969 9.467161 2.150700 34 H 3.978895 3.295434 3.911176 11.036050 2.194125 35 H 2.728375 5.317760 7.084798 9.208614 2.809903 36 H 4.013550 5.452107 6.765658 10.960582 2.750909 37 H 3.219035 6.383896 7.831052 10.050958 3.485432 38 H 3.790807 2.022645 4.123563 9.719063 1.926988 39 H 5.191960 3.546490 4.890363 11.396051 2.708411 40 H 7.568953 5.763617 5.188134 15.011827 4.704352 41 H 7.498665 5.171948 5.591879 13.846722 4.699460 42 H 6.387746 3.221642 2.148695 13.043371 3.915946 43 H 3.348770 7.282145 8.627449 7.722168 5.747027 44 H 7.240185 2.096561 2.144317 12.328367 4.891199 45 H 4.095042 8.302659 9.955783 5.620065 7.044266 46 H 2.439312 6.070729 8.223498 5.636788 4.841430 47 H 5.828649 9.780415 11.619100 3.483948 8.844190 48 H 4.828813 7.990397 10.192879 3.483507 7.232047 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053864 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166210 3.065171 1.390071 3.838189 4.484124 17 C 3.538680 3.648950 1.392209 3.573292 4.871562 18 C 3.660040 4.401530 5.861304 4.259337 2.213818 19 C 4.436958 4.368954 2.443201 4.849397 5.816468 20 C 4.712737 4.803816 2.431764 4.633090 6.126478 21 C 4.793301 2.523224 3.432255 5.994419 5.377192 22 C 3.901908 4.474049 6.137321 4.769763 2.429245 23 C 5.049990 5.066193 2.783843 5.155508 6.497265 24 C 4.920034 5.545509 6.994397 5.290151 3.574139 25 C 5.581893 3.464106 3.998207 6.491667 6.157275 26 C 6.148228 6.642077 8.275881 6.582606 4.716052 27 C 5.194219 5.858367 7.019200 5.293097 4.109437 28 C 7.334992 7.787909 9.378131 7.641121 5.960170 29 C 6.552634 7.128901 8.285221 6.557605 5.491144 30 C 7.512739 8.005017 9.386603 7.634158 6.288138 31 C 8.884452 9.334650 10.684518 8.932035 7.696547 32 H 1.090399 2.801876 2.632336 2.152491 2.108865 33 H 2.847037 1.088493 3.444000 4.169689 2.625813 34 H 2.715828 1.085470 2.893234 4.193722 3.015677 35 H 2.153325 4.161707 3.516793 1.086999 2.720664 36 H 2.163783 4.222156 2.678455 1.088682 3.432408 37 H 2.157582 4.687468 3.994211 1.088447 2.727140 38 H 3.217930 2.428216 2.676499 3.756507 3.736839 39 H 3.718749 3.897132 2.125242 3.561653 4.885983 40 H 5.153797 5.039872 3.415774 5.639965 6.466157 41 H 5.587938 5.716723 3.414003 5.323910 6.974931 42 H 4.944825 2.859055 3.758612 6.230489 5.517233 43 H 4.933333 5.330107 7.130684 5.814600 3.485154 44 H 6.436051 4.443752 4.779770 7.212174 7.011276 45 H 6.334667 6.772683 8.533195 6.911515 4.843301 46 H 4.540587 5.304053 6.188314 4.506089 3.702656 47 H 8.272256 8.666184 10.353231 8.624324 6.853509 48 H 7.012700 7.594213 8.542576 6.864651 6.119968 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619217 6.743742 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081501 2.420999 0.000000 21 C 3.411192 4.181966 6.837487 4.138594 4.803806 22 C 6.632008 7.218706 1.368586 7.986011 8.492541 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888506 7.715623 1.466493 9.231793 9.083897 25 C 4.525962 4.134931 7.348154 5.119650 4.765486 26 C 9.090198 9.062560 2.502832 10.451139 10.430096 27 C 8.093167 7.501523 2.474532 9.380386 8.865616 28 C 10.282692 10.052190 3.768504 11.633546 11.429612 29 C 9.409103 8.664343 3.750663 10.677779 10.015433 30 C 10.430338 9.878528 4.258800 11.741200 11.246250 31 C 11.773286 11.093263 5.685438 13.068098 12.448808 32 H 2.762546 3.831382 4.305309 3.980934 4.797672 33 H 4.117855 4.453413 3.632038 5.440120 5.703948 34 H 2.948166 4.200642 4.652259 4.234415 5.202572 35 H 4.557075 3.782175 4.045583 5.572169 4.940089 36 H 3.380209 2.937132 5.318560 4.155155 3.786873 37 H 4.559451 4.569074 4.300680 5.512998 5.517435 38 H 3.949047 2.841757 4.896186 4.994366 4.150330 39 H 3.343374 1.079620 6.517730 3.859914 2.142392 40 H 2.146494 3.859172 8.638275 1.078888 3.402966 41 H 3.828962 2.159402 8.837533 3.391557 1.079593 42 H 3.353968 4.695488 7.066795 4.018127 5.210593 43 H 7.544372 8.250336 2.210335 8.890069 9.512600 44 H 5.393437 4.647777 8.085988 5.858486 5.159875 45 H 9.205916 9.448179 2.733118 10.573911 10.793917 46 H 7.340208 6.554565 2.660497 8.578715 7.902878 47 H 11.206787 11.074429 4.640827 12.568419 12.452210 48 H 9.752085 8.752560 4.615230 10.962300 10.065331 21 22 23 24 25 21 C 0.000000 22 C 6.794863 0.000000 23 C 4.761398 8.801251 0.000000 24 C 7.897745 2.531739 9.738486 0.000000 25 C 2.087250 7.657524 5.201910 8.123936 0.000000 26 C 8.912066 3.017553 11.033370 1.399133 9.211145 27 C 8.144816 3.765025 9.693206 1.398743 8.035583 28 C 9.995946 4.397305 12.130002 2.417581 10.092690 29 C 9.315990 4.943854 10.919499 2.418359 9.028013 30 C 10.183253 5.202022 12.082834 2.792498 10.012875 31 C 11.438749 6.605202 13.347834 4.219155 11.126519 32 H 4.767295 4.221140 4.829878 5.677535 5.908267 33 H 3.238136 3.781277 6.088227 4.663599 3.880105 34 H 2.642262 4.407056 5.187303 5.938897 4.126775 35 H 6.316349 4.846944 5.700840 4.826871 6.494387 36 H 5.972326 5.788618 4.296139 6.344579 6.424869 37 H 6.863768 4.692648 5.909355 5.329422 7.510092 38 H 3.744352 5.590723 5.039705 5.600773 3.221234 39 H 4.667695 7.183081 3.362910 7.319393 4.212411 40 H 4.590469 8.503291 2.156440 9.960128 5.817965 41 H 5.634735 9.354096 2.137071 9.741046 5.273035 42 H 1.077113 6.822944 4.896178 8.239801 3.143660 43 H 7.510849 1.076284 9.768631 2.937797 8.441419 44 H 3.128142 8.504656 5.726860 8.733890 1.077067 45 H 8.999128 2.718878 11.276387 2.156665 9.516334 46 H 7.569926 4.027600 8.793614 2.139527 7.358929 47 H 10.826043 5.055032 13.115513 3.397024 10.980459 48 H 9.690902 5.882258 11.071068 3.398115 9.190870 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798884 6.118556 8.060095 7.492985 8.367610 33 H 5.703069 5.019551 6.813411 6.250710 7.054003 34 H 6.926596 6.458894 8.164642 7.770902 8.541771 35 H 6.179474 4.576021 7.105030 5.757881 6.928362 36 H 7.654739 6.269188 8.695737 7.498874 8.631322 37 H 6.517816 5.458063 7.591105 6.698849 7.673538 38 H 6.893561 5.307856 7.760140 6.386365 7.542527 39 H 8.694933 6.927755 9.576779 7.998569 9.270914 40 H 11.122740 10.214116 12.353516 11.538798 12.548565 41 H 11.112802 9.389681 12.037528 10.459789 11.744326 42 H 9.189202 8.640706 10.351896 9.866920 10.664742 43 H 2.907823 4.307813 4.240815 5.305467 5.281129 44 H 9.823885 8.506194 10.604140 9.391051 10.408755 45 H 1.080614 3.394026 2.125301 3.863583 3.378793 46 H 3.383169 1.079579 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764338 0.000000 33 H 8.372376 3.318445 0.000000 34 H 9.911845 2.561013 1.772583 0.000000 35 H 8.163810 3.051389 4.246991 4.686942 0.000000 36 H 9.900558 2.502252 4.720189 4.512599 1.770709 37 H 8.970834 2.478027 4.895067 4.821553 1.768282 38 H 8.715559 4.021782 2.545518 3.482429 3.454948 39 H 10.417529 4.279219 4.488035 4.651783 3.449022 40 H 13.901894 4.516219 6.118419 4.701562 6.455065 41 H 12.882403 5.766751 6.551515 6.203974 5.486514 42 H 11.966178 4.685984 3.630048 2.540458 6.708434 43 H 6.613989 5.154435 4.596494 5.166913 5.905076 44 H 11.435209 6.842524 4.767328 5.174757 7.103101 45 H 4.570224 6.834373 5.857790 6.893486 6.666048 46 H 4.584428 5.546683 4.583333 6.002906 3.685554 47 H 2.667837 8.937476 7.673737 8.976900 8.132710 48 H 2.667356 8.015642 6.771123 8.334036 5.953180 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935829 4.793015 0.000000 39 H 3.063019 4.609915 2.380272 0.000000 40 H 4.976340 6.180874 5.966166 4.938723 0.000000 41 H 4.437155 6.202115 4.704957 2.493162 4.286208 42 H 6.206785 6.988930 4.556947 5.337474 4.234662 43 H 6.830251 5.665613 6.565835 8.234527 9.341562 44 H 7.102230 8.264602 3.738047 4.568021 6.585550 45 H 7.990431 6.770969 7.381342 9.192147 11.158485 46 H 5.410943 4.801547 4.454123 5.926710 9.462266 47 H 9.691109 8.522437 8.767298 10.625007 13.251761 48 H 7.718631 7.074535 6.512808 7.983287 11.878983 41 42 43 44 45 41 H 0.000000 42 H 6.127762 0.000000 43 H 10.392976 7.469439 0.000000 44 H 5.467088 4.156406 9.292244 0.000000 45 H 11.550025 9.157054 2.243621 10.206142 0.000000 46 H 8.379789 8.124895 4.776830 7.802198 4.282163 47 H 13.082073 11.137186 4.688184 11.499465 2.448149 48 H 10.403673 10.326737 6.323733 9.446049 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901096 0.0620183 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3313574050 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2915419267 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3633. Iteration 1 A*A^-1 deviation from orthogonality is 3.69D-15 for 1329 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 3324 2917. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000667 -0.000003321 -0.000002044 2 9 0.000000367 -0.000003297 -0.000000887 3 9 0.000000155 0.000000048 -0.000000495 4 8 -0.000000189 0.000001282 0.000000658 5 7 -0.000000488 -0.000001548 0.000003125 6 7 0.000000248 0.000000096 -0.000001425 7 7 -0.000000793 -0.000000294 0.000003728 8 7 -0.000000914 -0.000002299 0.000005176 9 7 -0.000000305 0.000004840 0.000000326 10 6 0.000000068 -0.000000246 -0.000000071 11 6 0.000000411 -0.000000606 -0.000001811 12 6 -0.000000164 -0.000001757 0.000001355 13 6 -0.000000020 -0.000000204 -0.000000167 14 6 0.000000600 0.000000983 -0.000003133 15 6 0.000000436 -0.000000998 -0.000001705 16 6 0.000000191 -0.000001771 -0.000000448 17 6 -0.000000133 0.000001420 0.000000140 18 6 0.000000231 -0.000000704 -0.000001361 19 6 0.000000404 -0.000001671 -0.000000573 20 6 -0.000000075 0.000001536 0.000000020 21 6 -0.000000771 -0.000002886 0.000003598 22 6 0.000000531 -0.000002449 -0.000001568 23 6 -0.000000043 -0.000000019 -0.000000557 24 6 0.000000281 0.000000494 -0.000000943 25 6 -0.000001046 -0.000000447 0.000005307 26 6 0.000000292 -0.000000216 -0.000000958 27 6 0.000000024 0.000002332 -0.000000754 28 6 0.000000091 0.000000915 -0.000000726 29 6 -0.000000097 0.000003407 -0.000000178 30 6 -0.000000018 0.000002783 -0.000000409 31 6 -0.000000615 0.000003673 0.000000258 32 1 0.000000632 -0.000001785 -0.000002407 33 1 -0.000000235 -0.000001626 0.000001667 34 1 0.000000042 -0.000003151 0.000000766 35 1 0.000000411 0.000002200 -0.000002585 36 1 0.000000602 0.000001351 -0.000003169 37 1 0.000000882 0.000000740 -0.000004413 38 1 -0.000000531 0.000001435 0.000001924 39 1 -0.000000282 0.000002618 0.000000490 40 1 0.000000372 -0.000002893 -0.000001019 41 1 -0.000000237 0.000002789 0.000000234 42 1 -0.000000327 -0.000004143 0.000003022 43 1 0.000000599 -0.000003420 -0.000001680 44 1 -0.000001328 0.000000441 0.000006186 45 1 0.000000384 -0.000001602 -0.000001354 46 1 -0.000000067 0.000002818 -0.000000541 47 1 0.000000109 0.000000347 -0.000000691 48 1 -0.000000355 0.000004802 0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006186 RMS 0.000001817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000298 RMS 0.000000054 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= 6.82D-12 DEPred=-4.16D-12 R=-1.64D+00 Trust test=-1.64D+00 RLast= 6.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-5.91454237D-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= 1.41320464D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006695 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 -0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 -0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 -0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 -0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 0.00000 0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R42 2.03536 0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 -0.00000 0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 -0.00000 0.00000 0.00000 0.00000 2.64378 R48 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 -0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 0.00000 0.00000 0.00000 0.00000 1.56033 A2 1.86440 -0.00000 0.00000 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0.00714 -0.00000 0.00000 -0.00001 -0.00001 0.00712 D103 0.00222 0.00000 0.00000 -0.00000 -0.00000 0.00221 D104 -3.13415 -0.00000 0.00000 -0.00001 -0.00001 -3.13416 D105 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D106 0.00050 -0.00000 0.00000 0.00000 0.00000 0.00051 D107 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D108 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14138 D109 -0.00167 -0.00000 0.00000 0.00000 0.00000 -0.00166 D110 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D111 3.13478 -0.00000 0.00000 0.00001 0.00001 3.13479 D112 -0.00398 0.00000 0.00000 0.00001 0.00001 -0.00398 D113 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D114 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D115 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13902 0.00000 0.00000 0.00000 0.00000 3.13903 D120 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D121 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000449 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-4.270605D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563775 2.599338 2 9 0 -3.557639 -0.956637 1.729426 3 9 0 -6.923135 -0.957268 -1.513399 4 8 0 -0.782907 0.324102 -1.209761 5 7 0 -2.191449 1.985871 0.816360 6 7 0 1.565469 -1.040962 0.233158 7 7 0 -1.983737 2.729475 -0.291340 8 7 0 -3.807512 3.454262 0.812094 9 7 0 8.668248 0.759134 -1.745500 10 6 0 -1.504160 -0.181149 -0.113052 11 6 0 -0.862870 -1.542493 0.272642 12 6 0 -1.381601 0.814050 1.060329 13 6 0 -2.968664 -0.393859 -0.487145 14 6 0 -0.774666 -2.470199 -0.935789 15 6 0 0.493709 -1.360425 0.886697 16 6 0 -3.929640 -0.773787 0.442628 17 6 0 -3.407241 -0.212291 -1.795934 18 6 0 2.658688 -0.932240 1.061389 19 6 0 -5.260512 -0.969860 0.133248 20 6 0 -4.733918 -0.398484 -2.159668 21 6 0 -3.287270 2.421178 1.450487 22 6 0 2.399400 -1.179311 2.382281 23 6 0 -5.637029 -0.774489 -1.183373 24 6 0 3.956224 -0.572929 0.480098 25 6 0 -2.977931 3.597060 -0.246046 26 6 0 5.120876 -0.526429 1.254047 27 6 0 4.038300 -0.268143 -0.882565 28 6 0 6.333151 -0.183508 0.688104 29 6 0 5.245859 0.075391 -1.460259 30 6 0 6.401986 0.119866 -0.675900 31 6 0 7.652176 0.472700 -1.265717 32 1 0 -1.515925 -1.984393 1.025778 33 1 0 -0.339409 1.116153 1.146264 34 1 0 -1.705983 0.376716 1.999349 35 1 0 -0.102071 -2.047169 -1.677562 36 1 0 -1.756502 -2.606794 -1.385864 37 1 0 -0.393719 -3.443794 -0.632957 38 1 0 -1.027716 1.260014 -1.300205 39 1 0 -2.679617 0.076324 -2.539469 40 1 0 -5.971671 -1.260283 0.890814 41 1 0 -5.066808 -0.256759 -3.176831 42 1 0 -3.654542 1.967341 2.355647 43 1 0 3.074136 -1.158219 3.220537 44 1 0 -3.100068 4.356501 -0.999972 45 1 0 5.085356 -0.764204 2.307578 46 1 0 3.139072 -0.304108 -1.478874 47 1 0 7.227452 -0.151236 1.293124 48 1 0 5.300278 0.309873 -2.513456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433551 0.000000 3 F 8.724413 4.673594 0.000000 4 O 4.518221 4.240076 6.279848 0.000000 5 N 4.941076 3.370240 6.039760 2.975002 0.000000 6 N 2.557699 5.337804 8.666825 3.075757 4.859657 7 N 5.851978 4.488662 6.283562 2.841006 1.350219 8 N 7.008544 4.512202 5.880189 4.799379 2.183541 9 N 9.328326 12.825416 15.687292 9.476319 11.225018 10 C 3.786424 2.865813 5.650542 1.406504 2.456043 11 C 2.829498 3.118850 6.345017 2.384972 3.809213 12 C 3.543175 2.884123 6.361622 2.398289 1.445177 13 C 4.970130 2.361524 4.124132 2.411468 2.822464 14 C 3.954059 4.139949 6.358164 2.807712 4.993381 15 C 1.743189 4.157722 7.805932 2.976998 4.291004 16 C 5.210339 1.351913 3.580603 3.719903 3.282789 17 C 6.197072 3.606222 3.605042 2.741978 3.624107 18 C 2.533414 6.252166 9.921768 4.310579 5.665619 19 C 6.521202 2.334039 2.340068 4.850460 4.315338 20 C 7.351728 4.101247 2.350015 4.127341 4.583235 21 C 5.785852 3.400079 5.780833 4.212657 1.338818 22 C 1.710243 5.996842 10.106200 5.028926 5.791924 23 C 7.462529 3.583496 1.340296 4.976957 4.846705 24 C 3.971304 7.626676 11.067167 5.110739 6.667414 25 C 6.971835 4.997470 6.157331 4.056985 2.084032 26 C 4.692075 8.702165 12.365378 6.453558 7.744244 27 C 4.963278 8.061936 11.001177 4.868455 6.839350 28 C 6.063135 9.975460 13.460105 7.382266 8.797242 29 C 6.277402 9.420230 12.212846 6.039092 8.009149 30 C 6.748278 10.302358 13.394793 7.207594 8.919414 31 C 8.171020 11.690758 14.647383 8.436578 10.174561 32 H 2.788264 2.391651 6.061379 3.296073 4.032764 33 H 3.236356 3.872149 7.397184 2.524855 2.072510 34 H 3.184846 2.297676 6.429431 3.339645 2.055364 35 H 4.387104 4.973709 6.909540 2.511036 5.181753 36 H 4.820569 3.958806 5.425062 3.093388 5.111902 37 H 3.909441 4.666604 7.042106 3.831607 5.900307 38 H 5.131305 4.526887 6.302202 0.971618 2.522101 39 H 6.390605 4.478994 4.486488 2.329598 3.891821 40 H 6.939266 2.573523 2.603333 5.817728 4.983286 41 H 8.299052 5.180616 2.589145 4.749586 5.407648 42 H 5.648262 2.991854 5.848637 4.864017 2.123768 43 H 2.442403 6.800330 11.063271 6.058185 6.587241 44 H 7.925000 5.990695 6.566246 4.655480 3.121625 45 H 4.420935 8.664447 12.603213 6.927669 7.920766 46 H 4.892849 7.454188 10.083443 3.981080 6.239116 47 H 6.759887 10.823919 14.448715 8.405727 9.670069 48 H 7.098056 9.902968 12.329541 6.221332 8.367952 6 7 8 9 10 6 N 0.000000 7 N 5.204628 0.000000 8 N 7.029305 2.251452 0.000000 9 N 7.589790 10.929850 13.017281 0.000000 10 C 3.206518 2.955252 4.401993 10.345381 0.000000 11 C 2.479904 4.452430 5.824902 10.010625 1.553471 12 C 3.579176 2.420419 3.594076 10.434326 1.543459 13 C 4.636371 3.280798 4.147254 11.761402 1.526422 14 C 2.980836 5.377153 6.881314 10.012635 2.539450 15 C 1.295314 4.924713 6.456569 8.845569 2.526197 16 C 5.505586 4.074076 4.245919 12.878065 2.557920 17 C 5.434312 3.597799 4.517260 12.114605 2.540626 18 C 1.375833 6.065488 7.817627 6.845012 4.390074 19 C 6.827082 4.960102 4.705836 14.160844 3.846156 20 C 6.769097 4.564896 4.953105 13.458443 3.829780 21 C 6.084191 2.197318 1.321158 12.486439 3.520830 22 C 2.309396 6.452810 7.903243 7.752071 4.739282 23 C 7.345307 5.140042 5.021091 14.398228 4.310249 24 C 2.448621 6.839893 8.752376 5.378741 5.506461 25 C 6.510250 1.320293 1.352130 12.080384 4.057653 26 C 3.734686 7.966472 9.785568 4.820146 6.773424 27 C 2.820813 6.752792 8.847878 4.820412 5.596301 28 C 4.865491 8.866534 10.774126 3.501954 7.878153 29 C 4.202282 7.789582 9.926927 3.501659 6.887926 30 C 5.056265 8.790808 10.842794 2.586243 7.931870 31 C 6.448706 9.944510 12.022124 1.159586 9.251737 32 H 3.318629 4.916727 5.905590 10.905243 2.132782 33 H 3.019183 2.715388 4.195970 9.467188 2.150701 34 H 3.978899 3.295433 3.911175 11.036069 2.194125 35 H 2.728368 5.317764 7.084803 9.208608 2.809907 36 H 4.013546 5.452100 6.765653 10.960577 2.750906 37 H 3.219033 6.383895 7.831049 10.050950 3.485432 38 H 3.790817 2.022648 4.123566 9.719099 1.926987 39 H 5.191969 3.546484 4.890357 11.396081 2.708411 40 H 7.568955 5.763616 5.188132 15.011843 4.704353 41 H 7.498673 5.171942 5.591872 13.846751 4.699460 42 H 6.387751 3.221642 2.148695 13.043402 3.915946 43 H 3.348770 7.282138 8.627436 7.722166 5.747023 44 H 7.240197 2.096561 2.144317 12.328428 4.891198 45 H 4.095049 8.302545 9.955653 5.620064 7.044226 46 H 2.439311 6.070918 8.223680 5.636786 4.841508 47 H 5.828654 9.780339 11.619012 3.483949 8.844166 48 H 4.828814 7.990567 10.193052 3.483506 7.232110 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524379 0.000000 14 C 1.526015 3.890906 3.053866 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166209 3.065173 1.390071 3.838190 4.484123 17 C 3.538682 3.648949 1.392209 3.573296 4.871564 18 C 3.660041 4.401530 5.861305 4.259337 2.213818 19 C 4.436958 4.368955 2.443201 4.849399 5.816467 20 C 4.712739 4.803816 2.431765 4.633094 6.126480 21 C 4.793300 2.523224 3.432252 5.994419 5.377191 22 C 3.901908 4.474038 6.137317 4.769767 2.429245 23 C 5.049991 5.066194 2.783844 5.155512 6.497266 24 C 4.920037 5.545517 6.994405 5.290151 3.574141 25 C 5.581892 3.464105 3.998205 6.491667 6.157275 26 C 6.148232 6.642035 8.275868 6.582632 4.716054 27 C 5.194222 5.858439 7.019239 5.293064 4.109440 28 C 7.334996 7.787880 9.378125 7.641142 5.960173 29 C 6.552638 7.128969 8.285260 6.557577 5.491147 30 C 7.512743 8.005037 9.386620 7.634155 6.288141 31 C 8.884456 9.334674 10.684538 8.932031 7.696550 32 H 1.090399 2.801878 2.632334 2.152491 2.108865 33 H 2.847038 1.088493 3.444001 4.169690 2.625814 34 H 2.715828 1.085470 2.893234 4.193723 3.015675 35 H 2.153326 4.161709 3.516801 1.086999 2.720662 36 H 2.163783 4.222154 2.678454 1.088682 3.432408 37 H 2.157581 4.687469 3.994210 1.088447 2.727142 38 H 3.217929 2.428217 2.676498 3.756503 3.736840 39 H 3.718751 3.897131 2.125242 3.561657 4.885986 40 H 5.153797 5.039874 3.415774 5.639968 6.466157 41 H 5.587940 5.716722 3.414003 5.323915 6.974933 42 H 4.944824 2.859054 3.758611 6.230489 5.517230 43 H 4.933332 5.330098 7.130679 5.814604 3.485154 44 H 6.436050 4.443751 4.779768 7.212173 7.011277 45 H 6.334674 6.772596 8.533163 6.911563 4.843305 46 H 4.540590 5.304180 6.188379 4.506023 3.702659 47 H 8.272261 8.666128 10.353213 8.624358 6.853512 48 H 7.012703 7.594317 8.542633 6.864603 6.119971 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619217 6.743746 0.000000 19 C 1.380356 2.780336 7.973493 0.000000 20 C 2.749484 1.388180 8.081505 2.420999 0.000000 21 C 3.411191 4.181962 6.837487 4.138591 4.803801 22 C 6.632002 7.218704 1.368586 7.986005 8.492539 23 C 2.357765 2.379759 8.595508 1.383266 1.382079 24 C 7.888511 7.715634 1.466494 9.231798 9.083907 25 C 4.525962 4.134926 7.348157 5.119648 4.765481 26 C 9.090183 9.062552 2.502833 10.451127 10.430091 27 C 8.093200 7.501563 2.474533 9.380416 8.865653 28 C 10.282683 10.052190 3.768504 11.633540 11.429613 29 C 9.409137 8.664385 3.750664 10.677811 10.015472 30 C 10.430351 9.878550 4.258801 11.741214 11.246272 31 C 11.773302 11.093288 5.685438 13.068114 12.448833 32 H 2.762544 3.831381 4.305309 3.980932 4.797672 33 H 4.117856 4.453414 3.632038 5.440121 5.703949 34 H 2.948167 4.200641 4.652256 4.234416 5.202572 35 H 4.557082 3.782187 4.045579 5.572176 4.940101 36 H 3.380211 2.937132 5.318560 4.155159 3.786874 37 H 4.559447 4.569075 4.300685 5.512994 5.517436 38 H 3.949048 2.841754 4.896190 4.994366 4.150328 39 H 3.343374 1.079620 6.517736 3.859914 2.142392 40 H 2.146495 3.859172 8.638275 1.078888 3.402966 41 H 3.828963 2.159402 8.837537 3.391557 1.079594 42 H 3.353969 4.695486 7.066792 4.018127 5.210591 43 H 7.544365 8.250334 2.210336 8.890062 9.512598 44 H 5.393436 4.647771 8.085992 5.858483 5.159869 45 H 9.205883 9.448155 2.733120 10.573883 10.793896 46 H 7.340263 6.554630 2.660499 8.578764 7.902934 47 H 11.206767 11.074417 4.640828 12.568402 12.452200 48 H 9.752135 8.752621 4.615232 10.962347 10.065388 21 22 23 24 25 21 C 0.000000 22 C 6.794850 0.000000 23 C 4.761394 8.801248 0.000000 24 C 7.897755 2.531738 9.738494 0.000000 25 C 2.087250 7.657513 5.201906 8.123952 0.000000 26 C 8.912009 3.017548 11.033362 1.399133 9.211086 27 C 8.144910 3.765029 9.693239 1.398743 8.035698 28 C 9.995906 4.397301 12.130000 2.417581 10.092650 29 C 9.316086 4.943856 10.919534 2.418359 9.028132 30 C 10.183283 5.202022 12.082851 2.792499 10.012916 31 C 11.438786 6.605201 13.347855 4.219155 11.126568 32 H 4.767294 4.221141 4.829877 5.677536 5.908266 33 H 3.238137 3.781265 6.088228 4.663608 3.880106 34 H 2.642261 4.407043 5.187303 5.938900 4.126774 35 H 6.316353 4.846943 5.700851 4.826867 6.494392 36 H 5.972323 5.788622 4.296142 6.344578 6.424864 37 H 6.863766 4.692660 5.909353 5.329424 7.510091 38 H 3.744355 5.590718 5.039704 5.600787 3.221237 39 H 4.667690 7.183081 3.362910 7.319406 4.212406 40 H 4.590468 8.503285 2.156440 9.960133 5.817964 41 H 5.634729 9.354095 2.137071 9.741058 5.273028 42 H 1.077113 6.822928 4.896177 8.239807 3.143659 43 H 7.510836 1.076284 9.768627 2.937796 8.441409 44 H 3.128142 8.504646 5.726855 8.733908 1.077067 45 H 8.999007 2.718870 11.276364 2.156666 9.516207 46 H 7.570087 4.027606 8.793665 2.139527 7.359124 47 H 10.825963 5.055026 13.115501 3.397024 10.980374 48 H 9.691050 5.882261 11.071118 3.398115 9.191055 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708874 2.447009 2.446643 1.426657 32 H 6.798889 6.118555 8.060100 7.492984 8.367613 33 H 5.703017 5.019638 6.813376 6.250789 7.054026 34 H 6.926554 6.458953 8.164613 7.770958 8.541786 35 H 6.179495 4.575984 7.105047 5.757850 6.928357 36 H 7.654762 6.269158 8.695755 7.498847 8.631318 37 H 6.517864 5.458009 7.591143 6.698800 7.673534 38 H 6.893531 5.307938 7.760122 6.386446 7.542557 39 H 8.694928 6.927799 9.576781 7.998616 9.270939 40 H 11.122728 10.214144 12.353509 11.538828 12.548578 41 H 11.112799 9.389717 12.037531 10.459830 11.744349 42 H 9.189145 8.640789 10.351854 9.867003 10.664765 43 H 2.907814 4.307818 4.240808 5.305471 5.281128 44 H 9.823825 8.506317 10.604099 9.391180 10.408801 45 H 1.080614 3.394026 2.125299 3.863583 3.378792 46 H 3.383169 1.079578 3.861668 2.140774 3.386905 47 H 2.140084 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141610 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372402 3.318447 0.000000 34 H 9.911862 2.561015 1.772582 0.000000 35 H 8.163804 3.051389 4.246991 4.686943 0.000000 36 H 9.900553 2.502254 4.720187 4.512599 1.770709 37 H 8.970827 2.478024 4.895068 4.821553 1.768282 38 H 8.715594 4.021781 2.545521 3.482430 3.454949 39 H 10.417558 4.279219 4.488034 4.651781 3.449036 40 H 13.901909 4.516217 6.118421 4.701564 6.455072 41 H 12.882430 5.766751 6.551515 6.203973 5.486528 42 H 11.966207 4.685983 3.630047 2.540457 6.708437 43 H 6.613987 5.154435 4.596484 5.166901 5.905074 44 H 11.435265 6.842522 4.767329 5.174755 7.103106 45 H 4.570223 6.834383 5.857684 6.893402 6.666089 46 H 4.584427 5.546679 4.583484 6.003010 3.685478 47 H 2.667837 8.937483 7.673671 8.976846 8.132739 48 H 2.667356 8.015639 6.771241 8.334121 5.953129 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935819 4.793014 0.000000 39 H 3.063016 4.609918 2.380268 0.000000 40 H 4.976345 6.180870 5.966167 4.938722 0.000000 41 H 4.437156 6.202117 4.704954 2.493161 4.286208 42 H 6.206785 6.988928 4.556949 5.337470 4.234664 43 H 6.830254 5.665623 6.565832 8.234527 9.341555 44 H 7.102223 8.264601 3.738050 4.568014 6.585548 45 H 7.990474 6.771057 7.381274 9.192125 11.158457 46 H 5.410884 4.801439 4.454271 5.926781 9.462312 47 H 9.691139 8.522498 8.767256 10.624998 13.251743 48 H 7.718585 7.074453 6.512930 7.983355 11.879027 41 42 43 44 45 41 H 0.000000 42 H 6.127760 0.000000 43 H 10.392975 7.469423 0.000000 44 H 5.467079 4.156406 9.292235 0.000000 45 H 11.550008 9.156936 2.243601 10.206012 0.000000 46 H 8.379843 8.125038 4.776839 7.802404 4.282164 47 H 13.082067 11.137106 4.688173 11.499377 2.448147 48 H 10.403731 10.326867 6.323739 9.446251 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901107 0.0620180 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3305765575 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2907610844 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.chk" B after Tr= -0.000000 -0.000003 0.000001 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 591. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 487 433. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 591. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3420 3190. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 5 cycles NFock= 5 Conv=0.22D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000572 -0.000003050 -0.000001920 2 9 0.000000445 -0.000003369 -0.000000786 3 9 -0.000000056 0.000000034 -0.000000636 4 8 -0.000000327 0.000001699 0.000000531 5 7 -0.000001062 -0.000002169 0.000002869 6 7 0.000000218 0.000000186 -0.000001320 7 7 -0.000000643 0.000000240 0.000004230 8 7 -0.000000837 -0.000002178 0.000005047 9 7 -0.000000539 0.000004604 0.000000459 10 6 -0.000000085 -0.000000416 0.000000194 11 6 0.000000521 -0.000000702 -0.000001929 12 6 -0.000000086 -0.000002076 0.000001308 13 6 0.000000108 -0.000000166 -0.000000026 14 6 0.000000569 0.000001126 -0.000002963 15 6 0.000000647 -0.000001131 -0.000001848 16 6 0.000000484 -0.000001534 -0.000000647 17 6 -0.000000123 0.000001422 0.000000145 18 6 0.000000453 -0.000000543 -0.000001384 19 6 -0.000000114 -0.000001711 -0.000000930 20 6 -0.000000056 0.000001540 -0.000000024 21 6 -0.000000157 -0.000002680 0.000003810 22 6 0.000000441 -0.000002711 -0.000001705 23 6 0.000000365 -0.000000056 -0.000000063 24 6 0.000000027 0.000000461 -0.000001118 25 6 -0.000001246 -0.000000628 0.000004759 26 6 0.000000160 -0.000000205 -0.000001081 27 6 -0.000000092 0.000002272 -0.000000296 28 6 0.000000012 0.000000845 -0.000000742 29 6 -0.000000158 0.000003420 -0.000000218 30 6 -0.000000190 0.000002576 -0.000000172 31 6 0.000000111 0.000004207 -0.000000127 32 1 0.000000589 -0.000001848 -0.000002274 33 1 -0.000000223 -0.000001620 0.000001581 34 1 0.000000028 -0.000003168 0.000000842 35 1 0.000000371 0.000002194 -0.000002568 36 1 0.000000551 0.000001310 -0.000003224 37 1 0.000000915 0.000000699 -0.000004439 38 1 -0.000000418 0.000001407 0.000001854 39 1 -0.000000260 0.000002606 0.000000439 40 1 0.000000493 -0.000002878 -0.000000993 41 1 -0.000000248 0.000002782 0.000000269 42 1 -0.000000434 -0.000004209 0.000003032 43 1 0.000000575 -0.000003435 -0.000001671 44 1 -0.000001403 0.000000487 0.000006223 45 1 0.000000384 -0.000001664 -0.000001296 46 1 -0.000000114 0.000002870 -0.000000571 47 1 0.000000163 0.000000306 -0.000000709 48 1 -0.000000327 0.000004854 0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006223 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000314 RMS 0.000000080 Search for a local minimum. Step number 170 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= -9.09D-13 DEPred=-4.27D-11 R= 2.13D-02 Trust test= 2.13D-02 RLast= 2.20D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-8.06043208D-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: 0.62904 0.37096 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002420 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 -0.00000 0.00000 -0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 -0.00000 -0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 -0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 -0.00000 0.00000 -0.00000 2.59995 R12 2.49499 -0.00000 -0.00000 0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 -0.00000 -0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 -0.00000 -0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 0.00000 -0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 -0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 -0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 -0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 0.00000 -0.00000 0.00000 0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 -0.00000 -0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 -0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 -0.00000 -0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 0.00000 -0.00000 0.00000 0.00000 2.58625 R33 2.77127 -0.00000 -0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 -0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 -0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 -0.00000 -0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 -0.00000 0.00000 -0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 -0.00000 -0.00000 0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 -0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 0.00000 0.00000 -0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 -0.00000 -0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 -0.00000 -0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 0.00000 0.00000 0.00000 0.00000 1.86440 A3 2.09306 -0.00000 0.00000 -0.00000 0.00000 2.09306 A4 1.91285 -0.00000 -0.00000 -0.00000 -0.00000 1.91285 A5 2.26836 0.00000 0.00000 0.00000 0.00000 2.26836 A6 1.95327 -0.00000 -0.00000 -0.00000 -0.00000 1.95327 A7 1.79047 0.00000 0.00000 0.00000 0.00000 1.79047 A8 1.79172 0.00000 0.00000 0.00000 0.00000 1.79172 A9 1.87203 0.00000 0.00000 0.00000 0.00000 1.87203 A10 1.89699 -0.00000 -0.00000 -0.00000 -0.00000 1.89699 A11 1.92939 -0.00000 -0.00000 -0.00000 -0.00000 1.92939 A12 1.92145 0.00000 -0.00000 -0.00000 -0.00000 1.92145 A13 1.91219 -0.00000 0.00000 0.00000 0.00000 1.91219 A14 1.93088 -0.00000 0.00000 -0.00000 -0.00000 1.93088 A15 1.93906 -0.00000 0.00000 -0.00000 0.00000 1.93906 A16 1.94827 0.00000 -0.00000 -0.00000 -0.00000 1.94826 A17 1.85396 0.00000 0.00000 -0.00000 0.00000 1.85396 A18 1.92373 0.00000 0.00000 0.00000 0.00000 1.92373 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.88394 -0.00000 -0.00000 -0.00000 -0.00000 1.88394 A21 1.92835 -0.00000 -0.00000 -0.00000 -0.00000 1.92835 A22 1.90162 0.00000 -0.00000 -0.00000 -0.00000 1.90162 A23 1.88101 0.00000 0.00000 0.00000 0.00000 1.88101 A24 1.89126 0.00000 -0.00000 -0.00000 -0.00000 1.89125 A25 1.95427 0.00000 0.00000 0.00000 0.00000 1.95427 A26 1.90673 -0.00000 0.00000 0.00000 0.00000 1.90673 A27 2.13819 -0.00000 -0.00000 -0.00000 -0.00000 2.13819 A28 2.11118 0.00000 0.00000 0.00000 0.00000 2.11118 A29 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 A30 1.91725 -0.00000 -0.00000 -0.00000 -0.00000 1.91725 A31 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 A32 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A33 1.90154 -0.00000 -0.00000 -0.00000 -0.00000 1.90154 A34 1.89801 -0.00000 -0.00000 -0.00000 -0.00000 1.89801 A35 1.89487 -0.00000 -0.00000 -0.00000 -0.00000 1.89487 A36 1.98688 0.00000 0.00000 0.00000 0.00000 1.98688 A37 2.11701 -0.00000 0.00000 -0.00000 -0.00000 2.11701 A38 2.17928 0.00000 -0.00000 0.00000 0.00000 2.17928 A39 2.07532 -0.00000 -0.00000 0.00000 -0.00000 2.07532 A40 2.04815 0.00000 -0.00000 -0.00000 -0.00000 2.04815 A41 2.15969 0.00000 0.00000 0.00000 0.00000 2.15969 A42 2.12927 -0.00000 -0.00000 -0.00000 -0.00000 2.12927 A43 2.06007 0.00000 0.00000 0.00000 0.00000 2.06007 A44 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A45 2.00006 -0.00000 0.00000 -0.00000 0.00000 2.00006 A46 2.07577 -0.00000 -0.00000 -0.00000 -0.00000 2.07577 A47 2.20735 0.00000 0.00000 0.00000 0.00000 2.20735 A48 2.04396 -0.00000 -0.00000 -0.00000 -0.00000 2.04396 A49 2.11342 -0.00000 -0.00000 -0.00000 -0.00000 2.11342 A50 2.12580 0.00000 0.00000 0.00000 0.00000 2.12580 A51 2.06677 0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12228 0.00000 0.00000 0.00000 0.00000 2.12228 A53 2.09413 -0.00000 -0.00000 -0.00000 -0.00000 2.09413 A54 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 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3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D98 -0.00090 0.00000 -0.00000 0.00000 -0.00000 -0.00090 D99 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D100 3.14057 -0.00000 -0.00000 0.00000 -0.00000 3.14057 D101 -3.13968 -0.00000 0.00000 -0.00000 0.00000 -3.13968 D102 0.00712 0.00000 0.00000 -0.00000 0.00000 0.00713 D103 0.00221 -0.00000 0.00000 -0.00000 0.00000 0.00222 D104 -3.13416 0.00000 0.00000 -0.00000 0.00000 -3.13416 D105 3.14051 -0.00000 -0.00000 0.00000 -0.00000 3.14051 D106 0.00051 0.00000 -0.00000 0.00000 -0.00000 0.00050 D107 -0.00138 -0.00000 -0.00000 0.00000 -0.00000 -0.00138 D108 -3.14138 0.00000 -0.00000 0.00000 -0.00000 -3.14139 D109 -0.00166 0.00000 -0.00000 0.00000 -0.00000 -0.00166 D110 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D111 3.13479 0.00000 -0.00000 0.00000 -0.00000 3.13478 D112 -0.00398 -0.00000 -0.00000 -0.00000 -0.00000 -0.00398 D113 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D114 -3.14101 0.00000 0.00000 -0.00000 0.00000 -3.14101 D115 3.13999 -0.00000 -0.00000 -0.00000 -0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13903 -0.00000 -0.00000 0.00000 -0.00000 3.13903 D120 -0.00116 -0.00000 -0.00000 0.00000 -0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 -0.00000 0.00000 0.00057 D122 3.14076 -0.00000 -0.00000 0.00000 -0.00000 3.14076 D123 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 -0.00000 0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.702118D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563772 2.599344 2 9 0 -3.557639 -0.956629 1.729429 3 9 0 -6.923133 -0.957274 -1.513399 4 8 0 -0.782906 0.324096 -1.209762 5 7 0 -2.191447 1.985873 0.816350 6 7 0 1.565468 -1.040961 0.233163 7 7 0 -1.983732 2.729474 -0.291352 8 7 0 -3.807507 3.454268 0.812076 9 7 0 8.668242 0.759145 -1.745503 10 6 0 -1.504159 -0.181151 -0.113051 11 6 0 -0.862870 -1.542494 0.272650 12 6 0 -1.381601 0.814053 1.060325 13 6 0 -2.968663 -0.393861 -0.487144 14 6 0 -0.774668 -2.470206 -0.935777 15 6 0 0.493709 -1.360424 0.886704 16 6 0 -3.929639 -0.773785 0.442630 17 6 0 -3.407238 -0.212300 -1.795935 18 6 0 2.658688 -0.932241 1.061394 19 6 0 -5.260512 -0.969858 0.133250 20 6 0 -4.733916 -0.398494 -2.159668 21 6 0 -3.287267 2.421186 1.450475 22 6 0 2.399401 -1.179311 2.382286 23 6 0 -5.637028 -0.774494 -1.183372 24 6 0 3.956223 -0.572928 0.480101 25 6 0 -2.977925 3.597059 -0.246064 26 6 0 5.120884 -0.526473 1.254039 27 6 0 4.038288 -0.268097 -0.882552 28 6 0 6.333157 -0.183548 0.688094 29 6 0 5.245845 0.075441 -1.460248 30 6 0 6.401982 0.119873 -0.675900 31 6 0 7.652170 0.472711 -1.265719 32 1 0 -1.515926 -1.984390 1.025788 33 1 0 -0.339408 1.116155 1.146260 34 1 0 -1.705983 0.376723 1.999348 35 1 0 -0.102076 -2.047178 -1.677555 36 1 0 -1.756505 -2.606807 -1.385848 37 1 0 -0.393716 -3.443798 -0.632942 38 1 0 -1.027713 1.260008 -1.300208 39 1 0 -2.679614 0.076310 -2.539470 40 1 0 -5.971670 -1.260277 0.890818 41 1 0 -5.066805 -0.256774 -3.176832 42 1 0 -3.654542 1.967353 2.355636 43 1 0 3.074137 -1.158215 3.220542 44 1 0 -3.100060 4.356498 -0.999993 45 1 0 5.085372 -0.764286 2.307561 46 1 0 3.139053 -0.304029 -1.478853 47 1 0 7.227466 -0.151310 1.293105 48 1 0 5.300256 0.309959 -2.513437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433553 0.000000 3 F 8.724414 4.673594 0.000000 4 O 4.518223 4.240076 6.279848 0.000000 5 N 4.941079 3.370238 6.039759 2.975000 0.000000 6 N 2.557699 5.337803 8.666823 3.075756 4.859655 7 N 5.851980 4.488662 6.283564 2.841004 1.350219 8 N 7.008548 4.512203 5.880192 4.799377 2.183541 9 N 9.328327 12.825411 15.687285 9.476311 11.225008 10 C 3.786426 2.865812 5.650541 1.406505 2.456043 11 C 2.829497 3.118849 6.345016 2.384973 3.809213 12 C 3.543178 2.884121 6.361622 2.398289 1.445177 13 C 4.970131 2.361524 4.124132 2.411467 2.822462 14 C 3.954057 4.139947 6.358163 2.807714 4.993380 15 C 1.743190 4.157722 7.805931 2.976999 4.291004 16 C 5.210341 1.351913 3.580603 3.719902 3.282786 17 C 6.197073 3.606222 3.605042 2.741977 3.624106 18 C 2.533414 6.252166 9.921767 4.310580 5.665619 19 C 6.521203 2.334039 2.340068 4.850459 4.315336 20 C 7.351729 4.101246 2.350015 4.127340 4.583234 21 C 5.785856 3.400080 5.780835 4.212656 1.338818 22 C 1.710243 5.996843 10.106201 5.028928 5.791928 23 C 7.462529 3.583495 1.340296 4.976956 4.846703 24 C 3.971303 7.626674 11.067165 5.110737 6.667411 25 C 6.971839 4.997471 6.157333 4.056983 2.084033 26 C 4.692076 8.702171 12.365380 6.453566 7.744265 27 C 4.963277 8.061924 11.001167 4.868436 6.839317 28 C 6.063136 9.975464 13.460106 7.382271 8.797257 29 C 6.277401 9.420219 12.212835 6.039073 8.009117 30 C 6.748278 10.302354 13.394787 7.207588 8.919405 31 C 8.171021 11.690754 14.647377 8.436570 10.174550 32 H 2.788263 2.391651 6.061380 3.296074 4.032763 33 H 3.236360 3.872148 7.397183 2.524854 2.072510 34 H 3.184850 2.297675 6.429431 3.339645 2.055364 35 H 4.387106 4.973705 6.909533 2.511035 5.181750 36 H 4.820566 3.958803 5.425060 3.093395 5.111903 37 H 3.909437 4.666606 7.042109 3.831608 5.900306 38 H 5.131306 4.526887 6.302203 0.971618 2.522098 39 H 6.390606 4.478994 4.486488 2.329597 3.891821 40 H 6.939267 2.573523 2.603335 5.817727 4.983284 41 H 8.299053 5.180616 2.589144 4.749586 5.407648 42 H 5.648268 2.991854 5.848636 4.864016 2.123768 43 H 2.442403 6.800331 11.063272 6.058186 6.587246 44 H 7.925003 5.990696 6.566250 4.655478 3.121625 45 H 4.420936 8.664460 12.603221 6.927686 7.920807 46 H 4.892847 7.454169 10.083427 3.981044 6.239058 47 H 6.759888 10.823927 14.448719 8.405737 9.670097 48 H 7.098054 9.902952 12.329525 6.221304 8.367902 6 7 8 9 10 6 N 0.000000 7 N 5.204624 0.000000 8 N 7.029301 2.251451 0.000000 9 N 7.589789 10.929835 13.017265 0.000000 10 C 3.206516 2.955253 4.401993 10.345375 0.000000 11 C 2.479903 4.452431 5.824903 10.010623 1.553470 12 C 3.579174 2.420420 3.594076 10.434319 1.543458 13 C 4.636370 3.280799 4.147256 11.761396 1.526422 14 C 2.980838 5.377154 6.881314 10.012637 2.539450 15 C 1.295314 4.924712 6.456569 8.845568 2.526196 16 C 5.505585 4.074077 4.245920 12.878059 2.557919 17 C 5.434310 3.597801 4.517262 12.114597 2.540626 18 C 1.375832 6.065487 7.817627 6.845012 4.390074 19 C 6.827081 4.960103 4.705838 14.160838 3.846155 20 C 6.769095 4.564898 4.953107 13.458435 3.829779 21 C 6.084188 2.197318 1.321159 12.486427 3.520830 22 C 2.309396 6.452813 7.903247 7.752071 4.739284 23 C 7.345306 5.140044 5.021093 14.398221 4.310249 24 C 2.448620 6.839887 8.752371 5.378741 5.506458 25 C 6.510246 1.320293 1.352130 12.080367 4.057653 26 C 3.734684 7.966491 9.785590 4.820146 6.773431 27 C 2.820812 6.752753 8.847839 4.820413 5.596285 28 C 4.865489 8.866547 10.774142 3.501954 7.878158 29 C 4.202281 7.789544 9.926888 3.501660 6.887912 30 C 5.056263 8.790796 10.842782 2.586243 7.931864 31 C 6.448705 9.944495 12.022109 1.159586 9.251731 32 H 3.318629 4.916727 5.905591 10.905242 2.132782 33 H 3.019180 2.715387 4.195969 9.467180 2.150701 34 H 3.978898 3.295434 3.911176 11.036063 2.194125 35 H 2.728373 5.317761 7.084799 9.208612 2.809904 36 H 4.013549 5.452104 6.765656 10.960580 2.750908 37 H 3.219032 6.383895 7.831051 10.050950 3.485432 38 H 3.790814 2.022645 4.123564 9.719089 1.926988 39 H 5.191966 3.546487 4.890359 11.396073 2.708411 40 H 7.568954 5.763617 5.188134 15.011838 4.704352 41 H 7.498671 5.171945 5.591874 13.846743 4.699460 42 H 6.387750 3.221642 2.148695 13.043393 3.915946 43 H 3.348770 7.282140 8.627441 7.722167 5.747024 44 H 7.240193 2.096561 2.144317 12.328409 4.891199 45 H 4.095046 8.302587 9.955700 5.620064 7.044241 46 H 2.439311 6.070850 8.223615 5.636787 4.841480 47 H 5.828652 9.780368 11.619045 3.483949 8.844175 48 H 4.828813 7.990507 10.192991 3.483507 7.232088 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053865 0.000000 15 C 1.500173 2.876678 3.848340 2.482304 0.000000 16 C 3.166209 3.065172 1.390071 3.838189 4.484123 17 C 3.538681 3.648949 1.392209 3.573295 4.871563 18 C 3.660041 4.401530 5.861305 4.259337 2.213818 19 C 4.436958 4.368954 2.443201 4.849398 5.816467 20 C 4.712738 4.803816 2.431764 4.633092 6.126479 21 C 4.793301 2.523224 3.432254 5.994419 5.377192 22 C 3.901907 4.474042 6.137318 4.769765 2.429245 23 C 5.049990 5.066193 2.783843 5.155510 6.497265 24 C 4.920036 5.545514 6.994403 5.290151 3.574140 25 C 5.581893 3.464106 3.998206 6.491667 6.157275 26 C 6.148230 6.642050 8.275873 6.582622 4.716053 27 C 5.194221 5.858414 7.019226 5.293077 4.109439 28 C 7.334995 7.787891 9.378128 7.641135 5.960171 29 C 6.552637 7.128946 8.285247 6.557588 5.491146 30 C 7.512742 8.005031 9.386615 7.634156 6.288139 31 C 8.884455 9.334667 10.684532 8.932033 7.696549 32 H 1.090399 2.801877 2.632335 2.152491 2.108864 33 H 2.847038 1.088493 3.444000 4.169690 2.625814 34 H 2.715828 1.085470 2.893233 4.193722 3.015676 35 H 2.153325 4.161707 3.516796 1.086999 2.720664 36 H 2.163783 4.222155 2.678456 1.088682 3.432408 37 H 2.157582 4.687469 3.994211 1.088447 2.727141 38 H 3.217930 2.428216 2.676499 3.756506 3.736840 39 H 3.718750 3.897131 2.125242 3.561656 4.885985 40 H 5.153796 5.039873 3.415774 5.639966 6.466156 41 H 5.587939 5.716722 3.414003 5.323913 6.974932 42 H 4.944825 2.859055 3.758611 6.230489 5.517232 43 H 4.933332 5.330101 7.130680 5.814603 3.485154 44 H 6.436051 4.443752 4.779769 7.212174 7.011276 45 H 6.334671 6.772628 8.533175 6.911546 4.843303 46 H 4.540589 5.304134 6.188356 4.506047 3.702657 47 H 8.272259 8.666149 10.353220 8.624346 6.853510 48 H 7.012702 7.594280 8.542613 6.864621 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619217 6.743745 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081504 2.420999 0.000000 21 C 3.411192 4.181963 6.837487 4.138593 4.803802 22 C 6.632003 7.218705 1.368586 7.986006 8.492540 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888509 7.715630 1.466494 9.231796 9.083904 25 C 4.525962 4.134928 7.348156 5.119649 4.765483 26 C 9.090188 9.062555 2.502832 10.451131 10.430093 27 C 8.093188 7.501549 2.474533 9.380406 8.865641 28 C 10.282686 10.052191 3.768504 11.633542 11.429613 29 C 9.409125 8.664371 3.750664 10.677800 10.015459 30 C 10.430347 9.878543 4.258801 11.741209 11.246265 31 C 11.773297 11.093281 5.685438 13.068109 12.448825 32 H 2.762544 3.831381 4.305308 3.980933 4.797672 33 H 4.117855 4.453413 3.632039 5.440120 5.703948 34 H 2.948166 4.200641 4.652257 4.234415 5.202572 35 H 4.557077 3.782180 4.045583 5.572171 4.940094 36 H 3.380210 2.937134 5.318561 4.155157 3.786875 37 H 4.559450 4.569075 4.300682 5.512997 5.517437 38 H 3.949047 2.841756 4.896189 4.994366 4.150330 39 H 3.343374 1.079620 6.517734 3.859914 2.142392 40 H 2.146494 3.859172 8.638274 1.078888 3.402966 41 H 3.828962 2.159402 8.837536 3.391557 1.079593 42 H 3.353968 4.695486 7.066794 4.018126 5.210590 43 H 7.544367 8.250335 2.210335 8.890063 9.512598 44 H 5.393437 4.647773 8.085991 5.858486 5.159872 45 H 9.205894 9.448164 2.733119 10.573893 10.793904 46 H 7.340244 6.554608 2.660499 8.578747 7.902915 47 H 11.206774 11.074422 4.640827 12.568408 12.452204 48 H 9.752118 8.752601 4.615231 10.962331 10.065369 21 22 23 24 25 21 C 0.000000 22 C 6.794855 0.000000 23 C 4.761395 8.801248 0.000000 24 C 7.897752 2.531738 9.738492 0.000000 25 C 2.087250 7.657517 5.201908 8.123946 0.000000 26 C 8.912030 3.017550 11.033365 1.399133 9.211108 27 C 8.144877 3.765027 9.693228 1.398743 8.035657 28 C 9.995921 4.397303 12.130001 2.417581 10.092665 29 C 9.316052 4.943855 10.919522 2.418359 9.028091 30 C 10.183274 5.202022 12.082846 2.792499 10.012903 31 C 11.438774 6.605202 13.347849 4.219156 11.126552 32 H 4.767295 4.221140 4.829877 5.677535 5.908267 33 H 3.238136 3.781270 6.088227 4.663605 3.880105 34 H 2.642262 4.407047 5.187303 5.938899 4.126775 35 H 6.316350 4.846946 5.700844 4.826871 6.494388 36 H 5.972325 5.788621 4.296141 6.344579 6.424867 37 H 6.863767 4.692654 5.909355 5.329421 7.510092 38 H 3.744353 5.590720 5.039705 5.600783 3.221235 39 H 4.667692 7.183081 3.362910 7.319402 4.212407 40 H 4.590468 8.503286 2.156440 9.960130 5.817966 41 H 5.634731 9.354095 2.137071 9.741054 5.273031 42 H 1.077113 6.822935 4.896176 8.239806 3.143660 43 H 7.510840 1.076284 9.768628 2.937797 8.441412 44 H 3.128142 8.504650 5.726858 8.733902 1.077067 45 H 8.999051 2.718873 11.276372 2.156666 9.516254 46 H 7.570030 4.027604 8.793647 2.139527 7.359054 47 H 10.825993 5.055028 13.115506 3.397024 10.980406 48 H 9.690997 5.882260 11.071101 3.398115 9.190989 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798887 6.118555 8.060098 7.492984 8.367612 33 H 5.703037 5.019607 6.813389 6.250761 7.054019 34 H 6.926569 6.458931 8.164623 7.770938 8.541781 35 H 6.179490 4.576000 7.105044 5.757863 6.928361 36 H 7.654754 6.269170 8.695749 7.498859 8.631321 37 H 6.517845 5.458026 7.591126 6.698815 7.673533 38 H 6.893543 5.307910 7.760130 6.386418 7.542548 39 H 8.694931 6.927785 9.576782 7.998601 9.270931 40 H 11.122732 10.214134 12.353511 11.538817 12.548573 41 H 11.112801 9.389705 12.037531 10.459817 11.744343 42 H 9.189167 8.640760 10.351870 9.866975 10.664758 43 H 2.907818 4.307816 4.240811 5.305470 5.281128 44 H 9.823848 8.506273 10.604115 9.391135 10.408786 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141610 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372394 3.318446 0.000000 34 H 9.911857 2.561014 1.772582 0.000000 35 H 8.163809 3.051389 4.246991 4.686942 0.000000 36 H 9.900556 2.502253 4.720188 4.512599 1.770709 37 H 8.970827 2.478026 4.895067 4.821553 1.768282 38 H 8.715583 4.021781 2.545518 3.482429 3.454948 39 H 10.417549 4.279219 4.488034 4.651782 3.449028 40 H 13.901904 4.516217 6.118420 4.701563 6.455067 41 H 12.882423 5.766751 6.551514 6.203973 5.486521 42 H 11.966199 4.685984 3.630048 2.540458 6.708435 43 H 6.613988 5.154434 4.596488 5.166905 5.905077 44 H 11.435247 6.842523 4.767329 5.174757 7.103102 45 H 4.570224 6.834378 5.857723 6.893432 6.666077 46 H 4.584428 5.546680 4.583430 6.002973 3.685508 47 H 2.667837 8.937479 7.673696 8.976866 8.132732 48 H 2.667356 8.015640 6.771199 8.334091 5.953149 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935826 4.793015 0.000000 39 H 3.063020 4.609918 2.380271 0.000000 40 H 4.976342 6.180873 5.966167 4.938723 0.000000 41 H 4.437157 6.202117 4.704956 2.493162 4.286208 42 H 6.206785 6.988930 4.556947 5.337471 4.234662 43 H 6.830252 5.665618 6.565833 8.234528 9.341556 44 H 7.102228 8.264602 3.738048 4.568017 6.585550 45 H 7.990459 6.771023 7.381299 9.192134 11.158466 46 H 5.410907 4.801476 4.454218 5.926757 9.462295 47 H 9.691129 8.522473 8.767273 10.625002 13.251749 48 H 7.718604 7.074480 6.512887 7.983332 11.879012 41 42 43 44 45 41 H 0.000000 42 H 6.127759 0.000000 43 H 10.392975 7.469429 0.000000 44 H 5.467083 4.156406 9.292238 0.000000 45 H 11.550015 9.156979 2.243608 10.206060 0.000000 46 H 8.379825 8.124987 4.776835 7.802330 4.282164 47 H 13.082070 11.137137 4.688178 11.499410 2.448148 48 H 10.403712 10.326821 6.323737 9.446179 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901104 0.0620181 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3308883254 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2910728493 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 3007 1920. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3160 614. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 3 cycles NFock= 3 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 0.000000706 -0.000003240 -0.000002074 2 9 0.000000398 -0.000003314 -0.000000825 3 9 0.000000092 0.000000044 -0.000000536 4 8 -0.000000237 0.000001385 0.000000647 5 7 -0.000000466 -0.000001594 0.000002791 6 7 0.000000278 0.000000155 -0.000001492 7 7 -0.000000940 -0.000000263 0.000004113 8 7 -0.000001117 -0.000002038 0.000005105 9 7 -0.000000348 0.000004791 0.000000357 10 6 -0.000000025 -0.000000256 0.000000052 11 6 0.000000447 -0.000000619 -0.000001877 12 6 -0.000000204 -0.000001759 0.000001356 13 6 0.000000032 -0.000000228 -0.000000148 14 6 0.000000585 0.000001026 -0.000003091 15 6 0.000000316 -0.000001100 -0.000001630 16 6 0.000000257 -0.000001708 -0.000000605 17 6 -0.000000103 0.000001416 0.000000204 18 6 0.000000410 -0.000000695 -0.000001203 19 6 0.000000258 -0.000001678 -0.000000693 20 6 -0.000000112 0.000001529 0.000000017 21 6 -0.000000456 -0.000003008 0.000003665 22 6 0.000000480 -0.000002485 -0.000001655 23 6 0.000000111 -0.000000028 -0.000000387 24 6 0.000000179 0.000000479 -0.000000961 25 6 -0.000000854 -0.000000613 0.000005093 26 6 0.000000292 -0.000000209 -0.000001003 27 6 -0.000000020 0.000002311 -0.000000627 28 6 0.000000086 0.000000910 -0.000000774 29 6 -0.000000063 0.000003425 -0.000000215 30 6 -0.000000053 0.000002724 -0.000000272 31 6 -0.000000477 0.000003784 0.000000170 32 1 0.000000635 -0.000001799 -0.000002383 33 1 -0.000000264 -0.000001640 0.000001650 34 1 0.000000057 -0.000003147 0.000000783 35 1 0.000000405 0.000002194 -0.000002589 36 1 0.000000593 0.000001343 -0.000003181 37 1 0.000000896 0.000000720 -0.000004418 38 1 -0.000000487 0.000001431 0.000001886 39 1 -0.000000284 0.000002614 0.000000466 40 1 0.000000405 -0.000002887 -0.000001021 41 1 -0.000000235 0.000002788 0.000000235 42 1 -0.000000404 -0.000004185 0.000003112 43 1 0.000000572 -0.000003427 -0.000001707 44 1 -0.000001380 0.000000480 0.000006196 45 1 0.000000382 -0.000001620 -0.000001340 46 1 -0.000000092 0.000002838 -0.000000565 47 1 0.000000100 0.000000330 -0.000000710 48 1 -0.000000351 0.000004825 0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006196 RMS 0.000001817 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 0.000000032 Search for a local minimum. Step number 171 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= -1.64D-11 DEPred=-1.70D-11 R= 9.62D-01 Trust test= 9.62D-01 RLast= 8.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-1.39826375D-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= 1.41320465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003057 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 -0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 -0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 -0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 -0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 -0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 -0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 -0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 -0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 -0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 -0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 -0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 0.00000 0.00000 0.00000 0.00000 1.56033 A2 1.86440 0.00000 0.00000 0.00000 0.00000 1.86440 A3 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A4 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A5 2.26836 -0.00000 0.00000 -0.00000 -0.00000 2.26836 A6 1.95327 -0.00000 0.00000 0.00000 0.00000 1.95327 A7 1.79047 0.00000 0.00000 -0.00000 -0.00000 1.79047 A8 1.79172 -0.00000 0.00000 -0.00000 -0.00000 1.79172 A9 1.87203 0.00000 0.00000 -0.00000 -0.00000 1.87203 A10 1.89699 0.00000 0.00000 0.00000 0.00000 1.89699 A11 1.92939 -0.00000 0.00000 0.00000 0.00000 1.92939 A12 1.92145 -0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91219 0.00000 0.00000 -0.00000 -0.00000 1.91219 A14 1.93088 0.00000 0.00000 -0.00000 -0.00000 1.93088 A15 1.93906 0.00000 0.00000 -0.00000 -0.00000 1.93906 A16 1.94826 -0.00000 0.00000 0.00000 0.00000 1.94827 A17 1.85396 -0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92373 0.00000 0.00000 -0.00000 -0.00000 1.92373 A19 1.91261 -0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.88394 0.00000 0.00000 -0.00000 -0.00000 1.88394 A21 1.92835 0.00000 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3.13587 D84 -0.00559 0.00000 0.00000 0.00000 0.00000 -0.00559 D85 0.00358 0.00000 0.00000 0.00000 0.00000 0.00358 D86 -3.13963 -0.00000 0.00000 -0.00001 -0.00001 -3.13964 D87 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13976 D88 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D89 -3.07212 -0.00000 0.00000 -0.00005 -0.00005 -3.07217 D90 0.06917 -0.00000 0.00000 -0.00005 -0.00005 0.06912 D91 0.07130 -0.00000 0.00000 -0.00005 -0.00005 0.07125 D92 -3.07060 -0.00000 0.00000 -0.00005 -0.00005 -3.07065 D93 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D94 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D95 -0.00254 0.00000 0.00000 -0.00000 -0.00000 -0.00254 D96 3.13806 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13968 D98 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D99 -0.00204 0.00000 0.00000 -0.00000 -0.00000 -0.00204 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13968 0.00000 0.00000 -0.00000 -0.00000 -3.13968 D102 0.00713 -0.00000 0.00000 -0.00001 -0.00001 0.00712 D103 0.00222 0.00000 0.00000 -0.00000 -0.00000 0.00221 D104 -3.13416 -0.00000 0.00000 -0.00001 -0.00001 -3.13416 D105 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D106 0.00050 -0.00000 0.00000 0.00000 0.00000 0.00051 D107 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D108 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14138 D109 -0.00166 -0.00000 0.00000 0.00000 0.00000 -0.00166 D110 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D111 3.13478 0.00000 0.00000 0.00000 0.00000 3.13479 D112 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D113 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D114 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D115 3.13999 0.00000 0.00000 -0.00000 -0.00000 3.13999 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D120 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D121 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-9.113494D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747127 -1.563775 2.599335 2 9 0 -3.557637 -0.956641 1.729425 3 9 0 -6.923135 -0.957268 -1.513398 4 8 0 -0.782909 0.324105 -1.209761 5 7 0 -2.191450 1.985870 0.816362 6 7 0 1.565469 -1.040961 0.233156 7 7 0 -1.983737 2.729476 -0.291337 8 7 0 -3.807511 3.454263 0.812098 9 7 0 8.668251 0.759130 -1.745498 10 6 0 -1.504160 -0.181149 -0.113052 11 6 0 -0.862870 -1.542493 0.272640 12 6 0 -1.381602 0.814049 1.060330 13 6 0 -2.968665 -0.393858 -0.487145 14 6 0 -0.774666 -2.470197 -0.935793 15 6 0 0.493709 -1.360425 0.886695 16 6 0 -3.929640 -0.773789 0.442628 17 6 0 -3.407242 -0.212289 -1.795934 18 6 0 2.658688 -0.932240 1.061388 19 6 0 -5.260512 -0.969862 0.133248 20 6 0 -4.733920 -0.398481 -2.159667 21 6 0 -3.287270 2.421178 1.450490 22 6 0 2.399399 -1.179312 2.382279 23 6 0 -5.637030 -0.774489 -1.183372 24 6 0 3.956224 -0.572928 0.480098 25 6 0 -2.977930 3.597061 -0.246043 26 6 0 5.120874 -0.526418 1.254050 27 6 0 4.038304 -0.268155 -0.882568 28 6 0 6.333150 -0.183497 0.688107 29 6 0 5.245863 0.075378 -1.460261 30 6 0 6.401988 0.119864 -0.675900 31 6 0 7.652178 0.472698 -1.265716 32 1 0 -1.515925 -1.984394 1.025775 33 1 0 -0.339410 1.116152 1.146266 34 1 0 -1.705984 0.376714 1.999350 35 1 0 -0.102074 -2.047165 -1.677567 36 1 0 -1.756503 -2.606794 -1.385866 37 1 0 -0.393716 -3.443792 -0.632963 38 1 0 -1.027717 1.260017 -1.300202 39 1 0 -2.679619 0.076328 -2.539468 40 1 0 -5.971670 -1.260287 0.890815 41 1 0 -5.066810 -0.256755 -3.176830 42 1 0 -3.654543 1.967340 2.355649 43 1 0 3.074135 -1.158220 3.220536 44 1 0 -3.100067 4.356504 -0.999968 45 1 0 5.085352 -0.764181 2.307583 46 1 0 3.139078 -0.304128 -1.478880 47 1 0 7.227449 -0.151216 1.293129 48 1 0 5.300284 0.309851 -2.513460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433548 0.000000 3 F 8.724411 4.673594 0.000000 4 O 4.518220 4.240076 6.279848 0.000000 5 N 4.941073 3.370241 6.039759 2.975000 0.000000 6 N 2.557699 5.337804 8.666825 3.075759 4.859658 7 N 5.851975 4.488664 6.283564 2.841004 1.350219 8 N 7.008541 4.512206 5.880192 4.799377 2.183541 9 N 9.328327 12.825417 15.687295 9.476322 11.225022 10 C 3.786423 2.865812 5.650542 1.406505 2.456043 11 C 2.829497 3.118849 6.345017 2.384972 3.809213 12 C 3.543173 2.884123 6.361622 2.398289 1.445177 13 C 4.970128 2.361524 4.124132 2.411467 2.822463 14 C 3.954059 4.139947 6.358164 2.807712 4.993381 15 C 1.743189 4.157721 7.805931 2.976999 4.291004 16 C 5.210337 1.351913 3.580603 3.719903 3.282789 17 C 6.197071 3.606222 3.605042 2.741978 3.624106 18 C 2.533414 6.252165 9.921768 4.310581 5.665619 19 C 6.521200 2.334039 2.340068 4.850459 4.315338 20 C 7.351727 4.101246 2.350015 4.127341 4.583234 21 C 5.785849 3.400083 5.780835 4.212657 1.338818 22 C 1.710243 5.996840 10.106199 5.028926 5.791923 23 C 7.462527 3.583495 1.340296 4.976957 4.846704 24 C 3.971304 7.626675 11.067168 5.110741 6.667415 25 C 6.971832 4.997473 6.157333 4.056983 2.084032 26 C 4.692075 8.702162 12.365377 6.453557 7.744239 27 C 4.963278 8.061938 11.001180 4.868461 6.839358 28 C 6.063136 9.975458 13.460105 7.382266 8.797238 29 C 6.277402 9.420232 12.212849 6.039098 8.009158 30 C 6.748278 10.302358 13.394795 7.207597 8.919417 31 C 8.171021 11.690759 14.647385 8.436581 10.174564 32 H 2.788263 2.391650 6.061379 3.296074 4.032764 33 H 3.236353 3.872149 7.397184 2.524855 2.072510 34 H 3.184844 2.297676 6.429430 3.339645 2.055364 35 H 4.387106 4.973706 6.909537 2.511035 5.181751 36 H 4.820568 3.958804 5.425061 3.093391 5.111903 37 H 3.909442 4.666604 7.042108 3.831607 5.900306 38 H 5.131303 4.526888 6.302203 0.971618 2.522099 39 H 6.390605 4.478994 4.486488 2.329598 3.891819 40 H 6.939263 2.573523 2.603334 5.817728 4.983286 41 H 8.299051 5.180616 2.589144 4.749586 5.407647 42 H 5.648261 2.991858 5.848638 4.864017 2.123768 43 H 2.442403 6.800327 11.063269 6.058185 6.587240 44 H 7.924997 5.990698 6.566250 4.655478 3.121625 45 H 4.420935 8.664443 12.603211 6.927666 7.920755 46 H 4.892850 7.454192 10.083447 3.981090 6.239131 47 H 6.759887 10.823915 14.448714 8.405725 9.670061 48 H 7.098056 9.902972 12.329546 6.221340 8.367965 6 7 8 9 10 6 N 0.000000 7 N 5.204628 0.000000 8 N 7.029305 2.251452 0.000000 9 N 7.589790 10.929854 13.017284 0.000000 10 C 3.206519 2.955252 4.401993 10.345384 0.000000 11 C 2.479904 4.452430 5.824903 10.010625 1.553471 12 C 3.579177 2.420419 3.594076 10.434330 1.543458 13 C 4.636372 3.280799 4.147256 11.761405 1.526422 14 C 2.980837 5.377153 6.881315 10.012635 2.539450 15 C 1.295314 4.924712 6.456569 8.845569 2.526197 16 C 5.505586 4.074078 4.245922 12.878066 2.557920 17 C 5.434313 3.597799 4.517261 12.114608 2.540626 18 C 1.375833 6.065487 7.817626 6.845012 4.390074 19 C 6.827083 4.960104 4.705840 14.160846 3.846156 20 C 6.769097 4.564897 4.953106 13.458446 3.829780 21 C 6.084191 2.197318 1.321159 12.486442 3.520830 22 C 2.309396 6.452808 7.903241 7.752071 4.739281 23 C 7.345308 5.140043 5.021094 14.398230 4.310249 24 C 2.448621 6.839892 8.752376 5.378741 5.506462 25 C 6.510250 1.320293 1.352131 12.080387 4.057653 26 C 3.734687 7.966465 9.785561 4.820146 6.773423 27 C 2.820812 6.752801 8.847886 4.820412 5.596305 28 C 4.865491 8.866528 10.774120 3.501954 7.878153 29 C 4.202282 7.789591 9.926936 3.501659 6.887931 30 C 5.056265 8.790810 10.842796 2.586243 7.931872 31 C 6.448706 9.944512 12.022126 1.159586 9.251739 32 H 3.318629 4.916727 5.905592 10.905243 2.132782 33 H 3.019184 2.715387 4.195969 9.467192 2.150701 34 H 3.978900 3.295434 3.911176 11.036072 2.194125 35 H 2.728370 5.317762 7.084801 9.208610 2.809906 36 H 4.013547 5.452102 6.765656 10.960578 2.750907 37 H 3.219031 6.383895 7.831051 10.050947 3.485432 38 H 3.790818 2.022646 4.123565 9.719103 1.926988 39 H 5.191970 3.546483 4.890356 11.396085 2.708411 40 H 7.568955 5.763619 5.188137 15.011845 4.704352 41 H 7.498674 5.171942 5.591872 13.846755 4.699460 42 H 6.387752 3.221642 2.148695 13.043406 3.915947 43 H 3.348770 7.282136 8.627435 7.722167 5.747022 44 H 7.240197 2.096561 2.144317 12.328431 4.891199 45 H 4.095049 8.302532 9.955639 5.620063 7.044222 46 H 2.439310 6.070935 8.223696 5.636787 4.841515 47 H 5.828654 9.780330 11.619002 3.483949 8.844164 48 H 4.828814 7.990581 10.193066 3.483507 7.232116 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890906 3.053866 0.000000 15 C 1.500173 2.876678 3.848340 2.482304 0.000000 16 C 3.166209 3.065173 1.390071 3.838189 4.484122 17 C 3.538682 3.648949 1.392209 3.573296 4.871564 18 C 3.660041 4.401530 5.861306 4.259338 2.213818 19 C 4.436958 4.368954 2.443201 4.849399 5.816467 20 C 4.712739 4.803815 2.431764 4.633094 6.126480 21 C 4.793301 2.523224 3.432254 5.994420 5.377191 22 C 3.901907 4.474037 6.137316 4.769767 2.429245 23 C 5.049990 5.066193 2.783843 5.155512 6.497265 24 C 4.920037 5.545518 6.994406 5.290151 3.574141 25 C 5.581893 3.464105 3.998206 6.491667 6.157275 26 C 6.148233 6.642031 8.275866 6.582635 4.716055 27 C 5.194223 5.858446 7.019243 5.293062 4.109440 28 C 7.334997 7.787878 9.378124 7.641145 5.960173 29 C 6.552638 7.128976 8.285264 6.557575 5.491147 30 C 7.512744 8.005039 9.386622 7.634155 6.288141 31 C 8.884457 9.334677 10.684540 8.932031 7.696550 32 H 1.090399 2.801878 2.632335 2.152491 2.108864 33 H 2.847038 1.088493 3.444001 4.169690 2.625813 34 H 2.715828 1.085470 2.893233 4.193723 3.015676 35 H 2.153326 4.161708 3.516799 1.086999 2.720663 36 H 2.163783 4.222155 2.678455 1.088682 3.432408 37 H 2.157582 4.687469 3.994211 1.088447 2.727142 38 H 3.217929 2.428216 2.676499 3.756504 3.736840 39 H 3.718751 3.897130 2.125242 3.561658 4.885987 40 H 5.153796 5.039874 3.415774 5.639966 6.466156 41 H 5.587940 5.716721 3.414003 5.323915 6.974933 42 H 4.944825 2.859055 3.758612 6.230491 5.517232 43 H 4.933332 5.330097 7.130678 5.814604 3.485154 44 H 6.436050 4.443752 4.779769 7.212173 7.011276 45 H 6.334675 6.772588 8.533160 6.911569 4.843306 46 H 4.540590 5.304192 6.188385 4.506017 3.702659 47 H 8.272261 8.666123 10.353211 8.624361 6.853512 48 H 7.012703 7.594327 8.542639 6.864599 6.119971 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619217 6.743747 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081506 2.420999 0.000000 21 C 3.411194 4.181962 6.837487 4.138594 4.803801 22 C 6.632001 7.218704 1.368586 7.986004 8.492539 23 C 2.357765 2.379759 8.595508 1.383266 1.382079 24 C 7.888511 7.715635 1.466494 9.231798 9.083908 25 C 4.525964 4.134926 7.348156 5.119651 4.765482 26 C 9.090181 9.062551 2.502833 10.451125 10.430090 27 C 8.093203 7.501567 2.474533 9.380419 8.865657 28 C 10.282682 10.052190 3.768504 11.633539 11.429613 29 C 9.409140 8.664390 3.750665 10.677814 10.015476 30 C 10.430352 9.878552 4.258801 11.741215 11.246274 31 C 11.773303 11.093291 5.685438 13.068116 12.448836 32 H 2.762543 3.831381 4.305309 3.980932 4.797672 33 H 4.117856 4.453413 3.632038 5.440120 5.703948 34 H 2.948167 4.200641 4.652257 4.234415 5.202571 35 H 4.557079 3.782185 4.045582 5.572174 4.940099 36 H 3.380210 2.937134 5.318561 4.155158 3.786876 37 H 4.559448 4.569076 4.300684 5.512995 5.517437 38 H 3.949048 2.841755 4.896190 4.994367 4.150330 39 H 3.343374 1.079620 6.517737 3.859914 2.142392 40 H 2.146494 3.859172 8.638274 1.078888 3.402966 41 H 3.828963 2.159402 8.837538 3.391557 1.079594 42 H 3.353971 4.695485 7.066793 4.018129 5.210590 43 H 7.544364 8.250334 2.210335 8.890060 9.512597 44 H 5.393439 4.647772 8.085991 5.858487 5.159870 45 H 9.205880 9.448152 2.733120 10.573880 10.793894 46 H 7.340268 6.554637 2.660500 8.578769 7.902940 47 H 11.206765 11.074416 4.640828 12.568400 12.452200 48 H 9.752140 8.752627 4.615232 10.962352 10.065394 21 22 23 24 25 21 C 0.000000 22 C 6.794849 0.000000 23 C 4.761395 8.801247 0.000000 24 C 7.897756 2.531738 9.738495 0.000000 25 C 2.087250 7.657511 5.201908 8.123951 0.000000 26 C 8.912003 3.017548 11.033361 1.399133 9.211079 27 C 8.144919 3.765029 9.693242 1.398743 8.035707 28 C 9.995901 4.397301 12.130000 2.417581 10.092643 29 C 9.316094 4.943857 10.919537 2.418359 9.028141 30 C 10.183285 5.202022 12.082853 2.792499 10.012918 31 C 11.438788 6.605202 13.347857 4.219156 11.126570 32 H 4.767296 4.221140 4.829877 5.677536 5.908267 33 H 3.238136 3.781264 6.088227 4.663608 3.880106 34 H 2.642262 4.407042 5.187303 5.938901 4.126775 35 H 6.316352 4.846946 5.700848 4.826870 6.494389 36 H 5.972325 5.788622 4.296142 6.344579 6.424866 37 H 6.863767 4.692659 5.909354 5.329422 7.510091 38 H 3.744354 5.590717 5.039705 5.600788 3.221235 39 H 4.667690 7.183081 3.362910 7.319408 4.212404 40 H 4.590471 8.503283 2.156440 9.960132 5.817968 41 H 5.634729 9.354095 2.137071 9.741059 5.273028 42 H 1.077113 6.822928 4.896177 8.239808 3.143660 43 H 7.510834 1.076284 9.768626 2.937796 8.441407 44 H 3.128142 8.504644 5.726858 8.733907 1.077067 45 H 8.998995 2.718870 11.276362 2.156666 9.516194 46 H 7.570102 4.027607 8.793670 2.139527 7.359140 47 H 10.825954 5.055026 13.115500 3.397024 10.980363 48 H 9.691062 5.882262 11.071123 3.398115 9.191070 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446643 1.426657 32 H 6.798889 6.118554 8.060100 7.492984 8.367612 33 H 5.703012 5.019646 6.813372 6.250797 7.054028 34 H 6.926551 6.458959 8.164610 7.770964 8.541788 35 H 6.179501 4.575983 7.105052 5.757850 6.928360 36 H 7.654765 6.269157 8.695758 7.498847 8.631320 37 H 6.517867 5.458001 7.591144 6.698793 7.673531 38 H 6.893527 5.307946 7.760120 6.386453 7.542560 39 H 8.694928 6.927804 9.576782 7.998622 9.270942 40 H 11.122726 10.214146 12.353507 11.538830 12.548578 41 H 11.112800 9.389721 12.037532 10.459834 11.744353 42 H 9.189140 8.640797 10.351850 9.867011 10.664768 43 H 2.907814 4.307818 4.240809 5.305471 5.281128 44 H 9.823817 8.506326 10.604092 9.391189 10.408803 45 H 1.080614 3.394026 2.125299 3.863583 3.378792 46 H 3.383169 1.079578 3.861668 2.140774 3.386905 47 H 2.140084 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141610 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372405 3.318447 0.000000 34 H 9.911865 2.561015 1.772582 0.000000 35 H 8.163807 3.051389 4.246991 4.686943 0.000000 36 H 9.900554 2.502254 4.720187 4.512600 1.770709 37 H 8.970823 2.478025 4.895068 4.821554 1.768282 38 H 8.715597 4.021781 2.545519 3.482430 3.454948 39 H 10.417561 4.279220 4.488034 4.651781 3.449034 40 H 13.901909 4.516216 6.118421 4.701563 6.455069 41 H 12.882434 5.766751 6.551514 6.203972 5.486526 42 H 11.966210 4.685985 3.630047 2.540458 6.708437 43 H 6.613987 5.154433 4.596483 5.166900 5.905077 44 H 11.435267 6.842523 4.767329 5.174756 7.103103 45 H 4.570223 6.834383 5.857674 6.893394 6.666097 46 H 4.584427 5.546678 4.583498 6.003020 3.685473 47 H 2.667837 8.937483 7.673665 8.976841 8.132746 48 H 2.667356 8.015638 6.771253 8.334130 5.953126 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935822 4.793014 0.000000 39 H 3.063019 4.609919 2.380269 0.000000 40 H 4.976343 6.180871 5.966168 4.938722 0.000000 41 H 4.437158 6.202118 4.704955 2.493162 4.286208 42 H 6.206787 6.988930 4.556948 5.337470 4.234666 43 H 6.830254 5.665623 6.565831 8.234527 9.341552 44 H 7.102225 8.264601 3.738048 4.568013 6.585553 45 H 7.990479 6.771064 7.381267 9.192123 11.158453 46 H 5.410881 4.801426 4.454285 5.926789 9.462315 47 H 9.691144 8.522502 8.767252 10.624997 13.251740 48 H 7.718583 7.074442 6.512941 7.983362 11.879031 41 42 43 44 45 41 H 0.000000 42 H 6.127758 0.000000 43 H 10.392974 7.469422 0.000000 44 H 5.467080 4.156406 9.292233 0.000000 45 H 11.550007 9.156925 2.243600 10.205997 0.000000 46 H 8.379849 8.125052 4.776840 7.802421 4.282164 47 H 13.082067 11.137099 4.688173 11.499365 2.448147 48 H 10.403737 10.326879 6.323740 9.446267 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901108 0.0620180 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3305315566 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2907160851 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3448. 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 3.33D-15 for 3448. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2328 2221. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000534 -0.000003182 -0.000001901 2 9 0.000000425 -0.000003344 -0.000000794 3 9 0.000000052 0.000000041 -0.000000577 4 8 -0.000000261 0.000001503 0.000000579 5 7 -0.000000793 -0.000002022 0.000003098 6 7 0.000000280 0.000000131 -0.000001255 7 7 -0.000000661 0.000000076 0.000003908 8 7 -0.000000690 -0.000002287 0.000004993 9 7 -0.000000473 0.000004693 0.000000419 10 6 0.000000003 -0.000000358 0.000000076 11 6 0.000000482 -0.000000667 -0.000001850 12 6 -0.000000095 -0.000001995 0.000001291 13 6 0.000000111 -0.000000155 -0.000000060 14 6 0.000000583 0.000001083 -0.000003026 15 6 0.000000655 -0.000001043 -0.000001857 16 6 0.000000314 -0.000001634 -0.000000557 17 6 -0.000000144 0.000001423 0.000000094 18 6 0.000000324 -0.000000587 -0.000001551 19 6 0.000000069 -0.000001690 -0.000000820 20 6 -0.000000096 0.000001529 -0.000000001 21 6 -0.000000542 -0.000002637 0.000003690 22 6 0.000000508 -0.000002583 -0.000001701 23 6 0.000000203 -0.000000043 -0.000000243 24 6 0.000000064 0.000000469 -0.000001075 25 6 -0.000001372 -0.000000464 0.000005101 26 6 0.000000140 -0.000000234 -0.000001074 27 6 -0.000000062 0.000002291 -0.000000384 28 6 0.000000086 0.000000841 -0.000000658 29 6 -0.000000269 0.000003424 -0.000000233 30 6 -0.000000190 0.000002638 -0.000000207 31 6 0.000000010 0.000004043 -0.000000059 32 1 0.000000601 -0.000001828 -0.000002334 33 1 -0.000000213 -0.000001613 0.000001616 34 1 0.000000024 -0.000003155 0.000000816 35 1 0.000000388 0.000002196 -0.000002573 36 1 0.000000562 0.000001324 -0.000003207 37 1 0.000000902 0.000000714 -0.000004427 38 1 -0.000000475 0.000001425 0.000001892 39 1 -0.000000255 0.000002613 0.000000450 40 1 0.000000453 -0.000002880 -0.000001008 41 1 -0.000000236 0.000002784 0.000000252 42 1 -0.000000372 -0.000004193 0.000003020 43 1 0.000000605 -0.000003436 -0.000001635 44 1 -0.000001344 0.000000414 0.000006239 45 1 0.000000395 -0.000001665 -0.000001296 46 1 -0.000000065 0.000002873 -0.000000541 47 1 0.000000160 0.000000303 -0.000000708 48 1 -0.000000324 0.000004864 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006239 RMS 0.000001820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000055 Search for a local minimum. Step number 172 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= -6.37D-12 DEPred=-9.11D-12 R= 6.99D-01 Trust test= 6.99D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-4.20229437D-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= 1.41320466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004634 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 -0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 -0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 -0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 -0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 -0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 -0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 -0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 -0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 -0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 0.00000 0.00000 0.00000 0.00000 1.86440 A3 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A4 1.91285 -0.00000 0.00000 -0.00000 -0.00000 1.91285 A5 2.26836 0.00000 0.00000 0.00000 0.00000 2.26836 A6 1.95327 -0.00000 0.00000 -0.00000 -0.00000 1.95327 A7 1.79047 0.00000 0.00000 0.00000 0.00000 1.79047 A8 1.79172 0.00000 0.00000 0.00000 0.00000 1.79172 A9 1.87203 0.00000 0.00000 0.00000 0.00000 1.87204 A10 1.89699 -0.00000 0.00000 -0.00000 -0.00000 1.89699 A11 1.92939 0.00000 0.00000 -0.00000 -0.00000 1.92939 A12 1.92145 0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91219 -0.00000 0.00000 0.00000 0.00000 1.91219 A14 1.93088 -0.00000 0.00000 0.00000 0.00000 1.93088 A15 1.93906 -0.00000 0.00000 -0.00000 -0.00000 1.93906 A16 1.94827 0.00000 0.00000 -0.00000 -0.00000 1.94826 A17 1.85396 0.00000 0.00000 0.00000 0.00000 1.85396 A18 1.92373 0.00000 0.00000 0.00000 0.00000 1.92373 A19 1.91261 0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.88394 -0.00000 0.00000 -0.00000 -0.00000 1.88394 A21 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A22 1.90162 0.00000 0.00000 -0.00000 -0.00000 1.90162 A23 1.88101 0.00000 0.00000 -0.00000 -0.00000 1.88101 A24 1.89126 0.00000 0.00000 -0.00000 -0.00000 1.89125 A25 1.95427 0.00000 0.00000 0.00000 0.00000 1.95427 A26 1.90673 -0.00000 0.00000 0.00000 0.00000 1.90673 A27 2.13819 -0.00000 0.00000 -0.00000 -0.00000 2.13819 A28 2.11118 0.00000 0.00000 0.00000 0.00000 2.11118 A29 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 A30 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A31 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 A32 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A33 1.90154 -0.00000 0.00000 -0.00000 -0.00000 1.90154 A34 1.89801 -0.00000 0.00000 -0.00000 -0.00000 1.89801 A35 1.89487 -0.00000 0.00000 -0.00000 -0.00000 1.89487 A36 1.98688 0.00000 0.00000 0.00000 0.00000 1.98688 A37 2.11701 -0.00000 0.00000 -0.00000 -0.00000 2.11701 A38 2.17928 0.00000 0.00000 -0.00000 -0.00000 2.17928 A39 2.07532 -0.00000 0.00000 -0.00000 -0.00000 2.07532 A40 2.04815 0.00000 0.00000 -0.00000 -0.00000 2.04814 A41 2.15969 0.00000 0.00000 0.00000 0.00000 2.15969 A42 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A43 2.06007 0.00000 0.00000 0.00000 0.00000 2.06007 A44 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A45 2.00006 0.00000 0.00000 0.00000 0.00000 2.00006 A46 2.07577 0.00000 0.00000 -0.00000 -0.00000 2.07577 A47 2.20735 -0.00000 0.00000 0.00000 0.00000 2.20735 A48 2.04396 -0.00000 0.00000 -0.00000 -0.00000 2.04396 A49 2.11342 -0.00000 0.00000 -0.00000 -0.00000 2.11342 A50 2.12580 0.00000 0.00000 0.00000 0.00000 2.12580 A51 2.06677 0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12228 -0.00000 0.00000 0.00000 0.00000 2.12228 A53 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A54 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A55 2.14138 -0.00000 0.00000 0.00000 0.00000 2.14138 A56 2.21589 0.00000 0.00000 -0.00000 -0.00000 2.21589 A57 1.92422 0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10740 -0.00000 0.00000 0.00000 0.00000 2.10740 A59 2.25156 0.00000 0.00000 -0.00000 -0.00000 2.25156 A60 2.06724 0.00000 0.00000 0.00000 0.00000 2.06724 A61 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A62 2.13285 0.00000 0.00000 0.00000 0.00000 2.13285 A63 2.12396 -0.00000 0.00000 0.00000 0.00000 2.12396 A64 2.08457 0.00000 0.00000 -0.00000 -0.00000 2.08457 A65 2.07465 0.00000 0.00000 0.00000 0.00000 2.07466 A66 2.00363 -0.00000 0.00000 -0.00000 -0.00000 2.00363 A67 2.12317 0.00000 0.00000 0.00000 0.00000 2.12317 A68 2.15637 0.00000 0.00000 -0.00000 -0.00000 2.15637 A69 2.10857 0.00000 0.00000 -0.00000 -0.00000 2.10857 A70 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A71 2.07486 -0.00000 0.00000 0.00000 0.00000 2.07486 A72 2.10908 0.00000 0.00000 -0.00000 -0.00000 2.10908 A73 2.07370 -0.00000 0.00000 -0.00000 -0.00000 2.07370 A74 2.10040 -0.00000 0.00000 0.00000 0.00000 2.10040 A75 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A76 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A77 2.09308 -0.00000 0.00000 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0.00000 3.13887 D30 -0.92594 -0.00000 0.00000 -0.00000 -0.00000 -0.92594 D31 1.22906 0.00000 0.00000 -0.00000 -0.00000 1.22906 D32 -3.00478 0.00000 0.00000 -0.00000 -0.00000 -3.00478 D33 -2.98708 -0.00000 0.00000 -0.00000 -0.00000 -2.98708 D34 -0.83208 0.00000 0.00000 -0.00000 -0.00000 -0.83208 D35 1.21727 0.00000 0.00000 -0.00000 -0.00000 1.21726 D36 1.16892 0.00000 0.00000 -0.00000 -0.00000 1.16892 D37 -2.95926 0.00000 0.00000 -0.00000 -0.00000 -2.95926 D38 -0.90991 0.00000 0.00000 -0.00000 -0.00000 -0.90992 D39 1.28790 -0.00000 0.00000 -0.00000 -0.00000 1.28790 D40 -0.79426 -0.00000 0.00000 0.00000 0.00000 -0.79426 D41 -2.89843 -0.00000 0.00000 -0.00000 -0.00000 -2.89843 D42 -2.94960 0.00000 0.00000 0.00000 0.00000 -2.94960 D43 1.25144 0.00000 0.00000 0.00000 0.00000 1.25144 D44 -0.85274 0.00000 0.00000 0.00000 0.00000 -0.85274 D45 -0.83355 0.00000 0.00000 0.00000 0.00000 -0.83355 D46 -2.91571 0.00000 0.00000 0.00000 0.00000 -2.91570 D47 1.26331 -0.00000 0.00000 0.00000 0.00000 1.26331 D48 -3.04025 0.00000 0.00000 0.00000 0.00000 -3.04025 D49 0.10093 0.00000 0.00000 0.00000 0.00000 0.10093 D50 1.18349 0.00000 0.00000 0.00000 0.00000 1.18350 D51 -1.95851 0.00000 0.00000 0.00000 0.00000 -1.95851 D52 -0.93802 -0.00000 0.00000 0.00000 0.00000 -0.93802 D53 2.20315 -0.00000 0.00000 0.00000 0.00000 2.20316 D54 1.12637 0.00000 0.00000 -0.00001 -0.00001 1.12637 D55 -0.97306 0.00000 0.00000 -0.00001 -0.00001 -0.97307 D56 -3.06703 0.00000 0.00000 -0.00001 -0.00001 -3.06703 D57 -1.04260 -0.00000 0.00000 -0.00001 -0.00001 -1.04261 D58 3.14115 -0.00000 0.00000 -0.00001 -0.00001 3.14114 D59 1.04718 -0.00000 0.00000 -0.00001 -0.00001 1.04718 D60 -3.11348 0.00000 0.00000 -0.00001 -0.00001 -3.11349 D61 1.07026 0.00000 0.00000 -0.00001 -0.00001 1.07026 D62 -1.02370 0.00000 0.00000 -0.00001 -0.00001 -1.02371 D63 1.84450 0.00000 0.00000 0.00001 0.00001 1.84451 D64 -1.29118 0.00000 0.00000 0.00001 0.00001 -1.29117 D65 -2.27502 0.00000 0.00000 0.00001 0.00001 -2.27501 D66 0.87248 0.00000 0.00000 0.00001 0.00001 0.87249 D67 -0.18668 0.00000 0.00000 0.00001 0.00001 -0.18667 D68 2.96083 0.00000 0.00000 0.00001 0.00001 2.96084 D69 0.00557 -0.00000 0.00000 -0.00000 -0.00000 0.00557 D70 3.13867 0.00000 0.00000 0.00000 0.00000 3.13868 D71 -3.13563 -0.00000 0.00000 -0.00000 -0.00000 -3.13563 D72 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D73 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D74 0.00761 -0.00000 0.00000 -0.00000 -0.00000 0.00761 D75 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D76 -3.13437 0.00000 0.00000 0.00000 0.00000 -3.13437 D77 3.13573 0.00000 0.00000 0.00000 0.00000 3.13573 D78 -0.00305 0.00000 0.00000 0.00000 0.00000 -0.00305 D79 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D80 -3.13628 -0.00000 0.00000 -0.00000 -0.00000 -3.13628 D81 0.00087 0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14060 0.00000 0.00000 -0.00000 -0.00000 -3.14060 D83 3.13587 -0.00000 0.00000 -0.00000 -0.00000 3.13587 D84 -0.00559 -0.00000 0.00000 -0.00000 -0.00000 -0.00559 D85 0.00358 -0.00000 0.00000 -0.00000 -0.00000 0.00358 D86 -3.13964 -0.00000 0.00000 0.00001 0.00001 -3.13963 D87 -3.13976 -0.00000 0.00000 -0.00001 -0.00001 -3.13977 D88 0.00020 0.00000 0.00000 0.00000 0.00000 0.00021 D89 -3.07217 0.00000 0.00000 0.00007 0.00007 -3.07210 D90 0.06912 0.00000 0.00000 0.00007 0.00007 0.06919 D91 0.07125 0.00000 0.00000 0.00008 0.00008 0.07132 D92 -3.07065 0.00000 0.00000 0.00008 0.00008 -3.07058 D93 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D94 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D95 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D96 3.13805 0.00000 0.00000 0.00000 0.00000 3.13806 D97 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D98 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D99 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13968 -0.00000 0.00000 0.00000 0.00000 -3.13968 D102 0.00712 0.00000 0.00000 0.00001 0.00001 0.00713 D103 0.00221 -0.00000 0.00000 0.00000 0.00000 0.00222 D104 -3.13416 0.00000 0.00000 0.00001 0.00001 -3.13416 D105 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D106 0.00051 0.00000 0.00000 -0.00000 -0.00000 0.00050 D107 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D108 -3.14138 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D109 -0.00166 0.00000 0.00000 -0.00000 -0.00000 -0.00167 D110 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D111 3.13479 0.00000 0.00000 -0.00001 -0.00001 3.13478 D112 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D113 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D114 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D115 3.13999 -0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D120 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000312 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.170299D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563771 2.599348 2 9 0 -3.557638 -0.956622 1.729431 3 9 0 -6.923132 -0.957276 -1.513397 4 8 0 -0.782905 0.324090 -1.209764 5 7 0 -2.191445 1.985873 0.816343 6 7 0 1.565467 -1.040962 0.233167 7 7 0 -1.983728 2.729472 -0.291361 8 7 0 -3.807501 3.454272 0.812065 9 7 0 8.668236 0.759155 -1.745503 10 6 0 -1.504158 -0.181154 -0.113051 11 6 0 -0.862871 -1.542496 0.272654 12 6 0 -1.381599 0.814053 1.060322 13 6 0 -2.968662 -0.393864 -0.487143 14 6 0 -0.774670 -2.470211 -0.935770 15 6 0 0.493708 -1.360425 0.886707 16 6 0 -3.929639 -0.773782 0.442632 17 6 0 -3.407237 -0.212307 -1.795935 18 6 0 2.658687 -0.932242 1.061396 19 6 0 -5.260512 -0.969855 0.133253 20 6 0 -4.733915 -0.398501 -2.159668 21 6 0 -3.287263 2.421192 1.450467 22 6 0 2.399401 -1.179313 2.382288 23 6 0 -5.637027 -0.774496 -1.183370 24 6 0 3.956221 -0.572928 0.480103 25 6 0 -2.977919 3.597058 -0.246076 26 6 0 5.120888 -0.526500 1.254034 27 6 0 4.038279 -0.268067 -0.882544 28 6 0 6.333161 -0.183572 0.688088 29 6 0 5.245835 0.075474 -1.460240 30 6 0 6.401978 0.119879 -0.675900 31 6 0 7.652165 0.472720 -1.265719 32 1 0 -1.515927 -1.984388 1.025794 33 1 0 -0.339406 1.116156 1.146254 34 1 0 -1.705982 0.376727 1.999346 35 1 0 -0.102080 -2.047185 -1.677550 36 1 0 -1.756507 -2.606816 -1.385838 37 1 0 -0.393716 -3.443803 -0.632932 38 1 0 -1.027710 1.260002 -1.300212 39 1 0 -2.679612 0.076299 -2.539472 40 1 0 -5.971670 -1.260271 0.890822 41 1 0 -5.066804 -0.256785 -3.176832 42 1 0 -3.654539 1.967362 2.355629 43 1 0 3.074137 -1.158215 3.220544 44 1 0 -3.100054 4.356495 -1.000008 45 1 0 5.085381 -0.764340 2.307550 46 1 0 3.139040 -0.303978 -1.478839 47 1 0 7.227474 -0.151356 1.293094 48 1 0 5.300241 0.310016 -2.513424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433553 0.000000 3 F 8.724414 4.673594 0.000000 4 O 4.518225 4.240075 6.279847 0.000000 5 N 4.941082 3.370237 6.039758 2.974999 0.000000 6 N 2.557699 5.337802 8.666822 3.075755 4.859651 7 N 5.851983 4.488662 6.283565 2.841003 1.350219 8 N 7.008551 4.512204 5.880195 4.799376 2.183541 9 N 9.328327 12.825407 15.687281 9.476306 11.224998 10 C 3.786427 2.865811 5.650541 1.406505 2.456042 11 C 2.829497 3.118849 6.345016 2.384974 3.809212 12 C 3.543181 2.884120 6.361621 2.398288 1.445178 13 C 4.970131 2.361524 4.124132 2.411467 2.822462 14 C 3.954056 4.139947 6.358162 2.807715 4.993380 15 C 1.743190 4.157722 7.805931 2.976999 4.291003 16 C 5.210341 1.351913 3.580603 3.719902 3.282785 17 C 6.197073 3.606222 3.605042 2.741977 3.624106 18 C 2.533414 6.252165 9.921766 4.310580 5.665618 19 C 6.521203 2.334039 2.340068 4.850459 4.315335 20 C 7.351729 4.101246 2.350015 4.127339 4.583234 21 C 5.785859 3.400081 5.780837 4.212656 1.338817 22 C 1.710243 5.996843 10.106201 5.028930 5.791931 23 C 7.462529 3.583495 1.340296 4.976955 4.846702 24 C 3.971303 7.626672 11.067163 5.110735 6.667407 25 C 6.971842 4.997471 6.157334 4.056982 2.084033 26 C 4.692077 8.702173 12.365382 6.453571 7.744276 27 C 4.963276 8.061916 11.001161 4.868423 6.839293 28 C 6.063137 9.975465 13.460106 7.382273 8.797264 29 C 6.277400 9.420210 12.212828 6.039061 8.009094 30 C 6.748278 10.302350 13.394784 7.207583 8.919397 31 C 8.171021 11.690750 14.647373 8.436565 10.174540 32 H 2.788262 2.391651 6.061380 3.296075 4.032762 33 H 3.236363 3.872147 7.397183 2.524853 2.072510 34 H 3.184852 2.297674 6.429431 3.339645 2.055364 35 H 4.387107 4.973704 6.909530 2.511034 5.181747 36 H 4.820564 3.958802 5.425059 3.093398 5.111904 37 H 3.909434 4.666608 7.042110 3.831608 5.900306 38 H 5.131308 4.526886 6.302204 0.971618 2.522097 39 H 6.390606 4.478994 4.486488 2.329597 3.891821 40 H 6.939266 2.573522 2.603336 5.817727 4.983282 41 H 8.299053 5.180616 2.589143 4.749585 5.407647 42 H 5.648271 2.991855 5.848638 4.864016 2.123768 43 H 2.442404 6.800331 11.063272 6.058188 6.587248 44 H 7.925006 5.990696 6.566252 4.655477 3.121626 45 H 4.420937 8.664467 12.603224 6.927696 7.920832 46 H 4.892845 7.454156 10.083417 3.981020 6.239018 47 H 6.759889 10.823931 14.448721 8.405743 9.670112 48 H 7.098053 9.902939 12.329515 6.221285 8.367867 6 7 8 9 10 6 N 0.000000 7 N 5.204621 0.000000 8 N 7.029298 2.251451 0.000000 9 N 7.589788 10.929822 13.017251 0.000000 10 C 3.206514 2.955253 4.401994 10.345370 0.000000 11 C 2.479903 4.452431 5.824904 10.010622 1.553470 12 C 3.579171 2.420420 3.594077 10.434311 1.543458 13 C 4.636368 3.280800 4.147257 11.761391 1.526421 14 C 2.980840 5.377154 6.881315 10.012639 2.539449 15 C 1.295314 4.924712 6.456569 8.845567 2.526196 16 C 5.505583 4.074077 4.245921 12.878055 2.557919 17 C 5.434308 3.597803 4.517265 12.114592 2.540626 18 C 1.375832 6.065486 7.817625 6.845012 4.390073 19 C 6.827080 4.960104 4.705840 14.160834 3.846155 20 C 6.769093 4.564900 4.953110 13.458430 3.829779 21 C 6.084185 2.197318 1.321159 12.486415 3.520831 22 C 2.309396 6.452815 7.903249 7.752072 4.739284 23 C 7.345304 5.140045 5.021096 14.398216 4.310248 24 C 2.448620 6.839882 8.752366 5.378741 5.506456 25 C 6.510243 1.320293 1.352130 12.080352 4.057654 26 C 3.734683 7.966502 9.785602 4.820146 6.773435 27 C 2.820812 6.752726 8.847812 4.820413 5.596274 28 C 4.865488 8.866554 10.774149 3.501954 7.878159 29 C 4.202281 7.789516 9.926859 3.501660 6.887901 30 C 5.056263 8.790785 10.842770 2.586243 7.931860 31 C 6.448704 9.944482 12.022095 1.159586 9.251726 32 H 3.318629 4.916728 5.905592 10.905241 2.132783 33 H 3.019177 2.715386 4.195968 9.467171 2.150700 34 H 3.978895 3.295434 3.911176 11.036057 2.194125 35 H 2.728376 5.317759 7.084798 9.208616 2.809902 36 H 4.013551 5.452107 6.765659 10.960584 2.750909 37 H 3.219032 6.383896 7.831052 10.050952 3.485432 38 H 3.790812 2.022644 4.123563 9.719080 1.926988 39 H 5.191964 3.546489 4.890362 11.396067 2.708411 40 H 7.568952 5.763617 5.188135 15.011834 4.704351 41 H 7.498669 5.171947 5.591878 13.846738 4.699460 42 H 6.387748 3.221642 2.148695 13.043383 3.915947 43 H 3.348770 7.282142 8.627442 7.722168 5.747025 44 H 7.240190 2.096561 2.144317 12.328393 4.891200 45 H 4.095044 8.302612 9.955728 5.620064 7.044249 46 H 2.439311 6.070805 8.223571 5.636788 4.841461 47 H 5.828650 9.780383 11.619062 3.483948 8.844180 48 H 4.828813 7.990465 10.192948 3.483507 7.232073 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524377 0.000000 14 C 1.526015 3.890905 3.053865 0.000000 15 C 1.500173 2.876678 3.848339 2.482304 0.000000 16 C 3.166209 3.065171 1.390071 3.838189 4.484122 17 C 3.538681 3.648949 1.392209 3.573294 4.871562 18 C 3.660040 4.401529 5.861304 4.259338 2.213818 19 C 4.436958 4.368953 2.443202 4.849398 5.816467 20 C 4.712737 4.803815 2.431764 4.633091 6.126479 21 C 4.793302 2.523224 3.432255 5.994420 5.377192 22 C 3.901907 4.474044 6.137318 4.769764 2.429244 23 C 5.049990 5.066193 2.783843 5.155509 6.497265 24 C 4.920035 5.545511 6.994400 5.290152 3.574139 25 C 5.581893 3.464106 3.998207 6.491668 6.157275 26 C 6.148229 6.642059 8.275875 6.582617 4.716052 27 C 5.194221 5.858395 7.019216 5.293085 4.109438 28 C 7.334993 7.787896 9.378129 7.641131 5.960170 29 C 6.552636 7.128928 8.285237 6.557596 5.491145 30 C 7.512741 8.005024 9.386610 7.634158 6.288139 31 C 8.884454 9.334659 10.684527 8.932035 7.696548 32 H 1.090399 2.801877 2.632335 2.152491 2.108864 33 H 2.847038 1.088493 3.444000 4.169689 2.625813 34 H 2.715828 1.085470 2.893234 4.193722 3.015676 35 H 2.153325 4.161706 3.516793 1.086999 2.720666 36 H 2.163783 4.222156 2.678456 1.088682 3.432408 37 H 2.157582 4.687468 3.994212 1.088447 2.727140 38 H 3.217931 2.428215 2.676499 3.756507 3.736840 39 H 3.718750 3.897132 2.125242 3.561655 4.885984 40 H 5.153796 5.039872 3.415773 5.639965 6.466155 41 H 5.587939 5.716722 3.414003 5.323912 6.974932 42 H 4.944826 2.859056 3.758612 6.230490 5.517232 43 H 4.933332 5.330102 7.130681 5.814602 3.485154 44 H 6.436051 4.443753 4.779770 7.212175 7.011276 45 H 6.334670 6.772646 8.533181 6.911535 4.843302 46 H 4.540588 5.304103 6.188341 4.506064 3.702657 47 H 8.272257 8.666160 10.353223 8.624339 6.853509 48 H 7.012701 7.594254 8.542600 6.864633 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619216 6.743744 0.000000 19 C 1.380356 2.780337 7.973492 0.000000 20 C 2.749483 1.388180 8.081503 2.420999 0.000000 21 C 3.411193 4.181966 6.837486 4.138594 4.803805 22 C 6.632004 7.218705 1.368586 7.986007 8.492540 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888506 7.715628 1.466493 9.231794 9.083902 25 C 4.525962 4.134930 7.348155 5.119650 4.765485 26 C 9.090190 9.062557 2.502832 10.451133 10.430095 27 C 8.093180 7.501541 2.474532 9.380398 8.865633 28 C 10.282687 10.052191 3.768504 11.633543 11.429613 29 C 9.409117 8.664362 3.750663 10.677793 10.015451 30 C 10.430343 9.878539 4.258801 11.741206 11.246261 31 C 11.773292 11.093276 5.685438 13.068105 12.448821 32 H 2.762545 3.831381 4.305308 3.980933 4.797672 33 H 4.117854 4.453412 3.632038 5.440119 5.703947 34 H 2.948166 4.200642 4.652256 4.234415 5.202572 35 H 4.557075 3.782176 4.045586 5.572169 4.940090 36 H 3.380210 2.937135 5.318561 4.155157 3.786875 37 H 4.559452 4.569075 4.300680 5.512999 5.517437 38 H 3.949047 2.841757 4.896188 4.994366 4.150331 39 H 3.343374 1.079620 6.517733 3.859915 2.142392 40 H 2.146494 3.859172 8.638273 1.078888 3.402966 41 H 3.828962 2.159402 8.837536 3.391557 1.079593 42 H 3.353969 4.695487 7.066793 4.018127 5.210591 43 H 7.544367 8.250335 2.210335 8.890063 9.512598 44 H 5.393437 4.647776 8.085989 5.858487 5.159874 45 H 9.205901 9.448169 2.733119 10.573898 10.793908 46 H 7.340231 6.554593 2.660498 8.578735 7.902903 47 H 11.206777 11.074425 4.640827 12.568411 12.452207 48 H 9.752105 8.752587 4.615230 10.962320 10.065357 21 22 23 24 25 21 C 0.000000 22 C 6.794856 0.000000 23 C 4.761397 8.801248 0.000000 24 C 7.897747 2.531738 9.738489 0.000000 25 C 2.087251 7.657519 5.201909 8.123941 0.000000 26 C 8.912041 3.017551 11.033366 1.399133 9.211120 27 C 8.144852 3.765026 9.693220 1.398743 8.035629 28 C 9.995927 4.397303 12.130001 2.417581 10.092673 29 C 9.316027 4.943855 10.919514 2.418359 9.028061 30 C 10.183264 5.202022 12.082842 2.792499 10.012891 31 C 11.438762 6.605202 13.347844 4.219156 11.126538 32 H 4.767296 4.221139 4.829877 5.677534 5.908267 33 H 3.238136 3.781273 6.088226 4.663601 3.880105 34 H 2.642263 4.407048 5.187303 5.938896 4.126776 35 H 6.316349 4.846948 5.700841 4.826874 6.494386 36 H 5.972328 5.788620 4.296140 6.344580 6.424870 37 H 6.863769 4.692651 5.909356 5.329420 7.510092 38 H 3.744352 5.590721 5.039706 5.600779 3.221234 39 H 4.667695 7.183082 3.362911 7.319400 4.212410 40 H 4.590469 8.503285 2.156441 9.960128 5.817966 41 H 5.634734 9.354095 2.137071 9.741052 5.273033 42 H 1.077113 6.822937 4.896177 8.239802 3.143660 43 H 7.510842 1.076284 9.768628 2.937797 8.441414 44 H 3.128142 8.504652 5.726860 8.733897 1.077067 45 H 8.999076 2.718875 11.276377 2.156665 9.516282 46 H 7.569990 4.027602 8.793636 2.139527 7.359007 47 H 10.826008 5.055030 13.115508 3.397024 10.980424 48 H 9.690960 5.882259 11.071090 3.398115 9.190944 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783031 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798885 6.118555 8.060096 7.492984 8.367611 33 H 5.703047 5.019584 6.813395 6.250740 7.054011 34 H 6.926576 6.458915 8.164628 7.770923 8.541775 35 H 6.179487 4.576011 7.105042 5.757873 6.928365 36 H 7.654750 6.269179 8.695746 7.498867 8.631324 37 H 6.517833 5.458039 7.591117 6.698827 7.673534 38 H 6.893549 5.307890 7.760133 6.386399 7.542540 39 H 8.694933 6.927775 9.576782 7.998591 9.270927 40 H 11.122733 10.214127 12.353511 11.538810 12.548569 41 H 11.112803 9.389698 12.037531 10.459809 11.744339 42 H 9.189177 8.640739 10.351877 9.866953 10.664750 43 H 2.907820 4.307815 4.240813 5.305469 5.281129 44 H 9.823860 8.506243 10.604123 9.391103 10.408774 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141610 3.400034 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372385 3.318446 0.000000 34 H 9.911850 2.561014 1.772583 0.000000 35 H 8.163813 3.051389 4.246990 4.686941 0.000000 36 H 9.900560 2.502252 4.720189 4.512599 1.770709 37 H 8.970828 2.478027 4.895067 4.821554 1.768281 38 H 8.715574 4.021782 2.545517 3.482429 3.454947 39 H 10.417544 4.279219 4.488034 4.651783 3.449024 40 H 13.901899 4.516217 6.118419 4.701562 6.455064 41 H 12.882418 5.766750 6.551514 6.203973 5.486516 42 H 11.966189 4.685985 3.630048 2.540459 6.708434 43 H 6.613988 5.154433 4.596490 5.166906 5.905079 44 H 11.435232 6.842524 4.767328 5.174757 7.103100 45 H 4.570224 6.834375 5.857746 6.893449 6.666069 46 H 4.584428 5.546681 4.583392 6.002946 3.685528 47 H 2.667837 8.937477 7.673709 8.976875 8.132727 48 H 2.667356 8.015640 6.771169 8.334069 5.953163 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935830 4.793015 0.000000 39 H 3.063021 4.609917 2.380273 0.000000 40 H 4.976341 6.180875 5.966167 4.938723 0.000000 41 H 4.437158 6.202118 4.704957 2.493162 4.286208 42 H 6.206787 6.988932 4.556947 5.337473 4.234662 43 H 6.830251 5.665615 6.565834 8.234528 9.341555 44 H 7.102231 8.264603 3.738048 4.568020 6.585551 45 H 7.990449 6.771002 7.381315 9.192139 11.158470 46 H 5.410923 4.801501 4.454183 5.926741 9.462284 47 H 9.691123 8.522459 8.767282 10.625005 13.251751 48 H 7.718617 7.074499 6.512858 7.983317 11.879001 41 42 43 44 45 41 H 0.000000 42 H 6.127760 0.000000 43 H 10.392975 7.469431 0.000000 44 H 5.467086 4.156406 9.292240 0.000000 45 H 11.550019 9.157004 2.243613 10.206089 0.000000 46 H 8.379814 8.124952 4.776833 7.802281 4.282163 47 H 13.082072 11.137152 4.688180 11.499429 2.448148 48 H 10.403701 10.326788 6.323736 9.446130 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901102 0.0620182 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3311567860 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2913413081 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3448 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3314 2778. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000731 -0.000003395 -0.000002098 2 9 0.000000360 -0.000003276 -0.000000874 3 9 0.000000224 0.000000055 -0.000000458 4 8 -0.000000143 0.000001149 0.000000710 5 7 -0.000000173 -0.000001386 0.000003060 6 7 0.000000326 0.000000098 -0.000001457 7 7 -0.000000933 -0.000000457 0.000003693 8 7 -0.000001063 -0.000002189 0.000005161 9 7 -0.000000344 0.000004880 0.000000343 10 6 0.000000072 -0.000000168 -0.000000099 11 6 0.000000379 -0.000000586 -0.000001829 12 6 -0.000000205 -0.000001655 0.000001373 13 6 -0.000000020 -0.000000238 -0.000000198 14 6 0.000000603 0.000000960 -0.000003185 15 6 0.000000245 -0.000000994 -0.000001634 16 6 0.000000054 -0.000001842 -0.000000477 17 6 -0.000000141 0.000001416 0.000000144 18 6 0.000000250 -0.000000784 -0.000001273 19 6 0.000000528 -0.000001648 -0.000000535 20 6 -0.000000131 0.000001520 0.000000058 21 6 -0.000000897 -0.000002950 0.000003513 22 6 0.000000587 -0.000002332 -0.000001591 23 6 -0.000000097 -0.000000010 -0.000000637 24 6 0.000000336 0.000000492 -0.000000833 25 6 -0.000000871 -0.000000502 0.000005467 26 6 0.000000261 -0.000000247 -0.000000952 27 6 -0.000000005 0.000002334 -0.000000784 28 6 0.000000090 0.000000871 -0.000000534 29 6 -0.000000222 0.000003427 -0.000000304 30 6 -0.000000121 0.000002795 -0.000000347 31 6 -0.000000382 0.000003642 0.000000154 32 1 0.000000642 -0.000001768 -0.000002437 33 1 -0.000000257 -0.000001632 0.000001692 34 1 0.000000054 -0.000003138 0.000000755 35 1 0.000000422 0.000002196 -0.000002592 36 1 0.000000619 0.000001364 -0.000003152 37 1 0.000000877 0.000000743 -0.000004403 38 1 -0.000000558 0.000001468 0.000001921 39 1 -0.000000287 0.000002619 0.000000494 40 1 0.000000347 -0.000002892 -0.000001036 41 1 -0.000000225 0.000002789 0.000000220 42 1 -0.000000330 -0.000004162 0.000003102 43 1 0.000000570 -0.000003418 -0.000001716 44 1 -0.000001323 0.000000443 0.000006172 45 1 0.000000408 -0.000001611 -0.000001406 46 1 -0.000000050 0.000002844 -0.000000546 47 1 0.000000133 0.000000330 -0.000000704 48 1 -0.000000337 0.000004843 0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006172 RMS 0.000001819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000057 Search for a local minimum. Step number 173 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 DE= 1.59D-11 DEPred=-2.17D-11 R=-7.33D-01 Trust test=-7.33D-01 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-3.98409358D-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= 1.41320465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002601 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 -0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 -0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 -0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 -0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 -0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 -0.00000 0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 0.00000 0.00000 0.00000 0.00000 2.64378 R48 2.04131 0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69599 -0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 0.00000 0.00000 0.00000 0.00000 1.56033 A2 1.86440 -0.00000 0.00000 -0.00000 -0.00000 1.86440 A3 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A4 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A5 2.26836 -0.00000 0.00000 -0.00000 -0.00000 2.26836 A6 1.95327 0.00000 0.00000 0.00000 0.00000 1.95327 A7 1.79047 -0.00000 0.00000 -0.00000 -0.00000 1.79047 A8 1.79172 -0.00000 0.00000 -0.00000 -0.00000 1.79172 A9 1.87204 -0.00000 0.00000 -0.00000 -0.00000 1.87203 A10 1.89699 0.00000 0.00000 0.00000 0.00000 1.89699 A11 1.92939 0.00000 0.00000 0.00000 0.00000 1.92939 A12 1.92145 -0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91219 0.00000 0.00000 -0.00000 -0.00000 1.91219 A14 1.93088 0.00000 0.00000 0.00000 0.00000 1.93088 A15 1.93906 0.00000 0.00000 -0.00000 -0.00000 1.93906 A16 1.94826 -0.00000 0.00000 0.00000 0.00000 1.94826 A17 1.85396 -0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92373 -0.00000 0.00000 -0.00000 -0.00000 1.92373 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.88394 0.00000 0.00000 0.00000 0.00000 1.88394 A21 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A22 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A23 1.88101 -0.00000 0.00000 -0.00000 -0.00000 1.88101 A24 1.89125 -0.00000 0.00000 0.00000 0.00000 1.89125 A25 1.95427 -0.00000 0.00000 -0.00000 -0.00000 1.95427 A26 1.90673 0.00000 0.00000 -0.00000 -0.00000 1.90673 A27 2.13819 0.00000 0.00000 0.00000 0.00000 2.13819 A28 2.11118 -0.00000 0.00000 -0.00000 -0.00000 2.11118 A29 2.03382 -0.00000 0.00000 -0.00000 -0.00000 2.03382 A30 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A31 1.93000 -0.00000 0.00000 -0.00000 -0.00000 1.93000 A32 1.92164 -0.00000 0.00000 -0.00000 -0.00000 1.92164 A33 1.90154 0.00000 0.00000 0.00000 0.00000 1.90154 A34 1.89801 0.00000 0.00000 0.00000 0.00000 1.89801 A35 1.89487 0.00000 0.00000 0.00000 0.00000 1.89487 A36 1.98688 -0.00000 0.00000 -0.00000 -0.00000 1.98688 A37 2.11701 0.00000 0.00000 0.00000 0.00000 2.11701 A38 2.17928 -0.00000 0.00000 -0.00000 -0.00000 2.17928 A39 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A40 2.04814 -0.00000 0.00000 0.00000 0.00000 2.04815 A41 2.15969 -0.00000 0.00000 -0.00000 -0.00000 2.15969 A42 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A43 2.06007 -0.00000 0.00000 -0.00000 -0.00000 2.06007 A44 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A45 2.00006 0.00000 0.00000 -0.00000 -0.00000 2.00006 A46 2.07577 0.00000 0.00000 0.00000 0.00000 2.07577 A47 2.20735 -0.00000 0.00000 -0.00000 -0.00000 2.20735 A48 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 A49 2.11342 0.00000 0.00000 0.00000 0.00000 2.11342 A50 2.12580 -0.00000 0.00000 -0.00000 -0.00000 2.12580 A51 2.06677 -0.00000 0.00000 -0.00000 -0.00000 2.06677 A52 2.12228 -0.00000 0.00000 -0.00000 -0.00000 2.12228 A53 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A54 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A55 2.14138 -0.00000 0.00000 -0.00000 -0.00000 2.14138 A56 2.21589 0.00000 0.00000 0.00000 0.00000 2.21589 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10740 0.00000 0.00000 -0.00000 -0.00000 2.10740 A59 2.25156 0.00000 0.00000 0.00000 0.00000 2.25156 A60 2.06724 -0.00000 0.00000 -0.00000 -0.00000 2.06724 A61 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A62 2.13285 -0.00000 0.00000 -0.00000 -0.00000 2.13285 A63 2.12396 -0.00000 0.00000 -0.00000 -0.00000 2.12396 A64 2.08457 -0.00000 0.00000 0.00000 0.00000 2.08457 A65 2.07466 0.00000 0.00000 -0.00000 -0.00000 2.07466 A66 2.00363 0.00000 0.00000 0.00000 0.00000 2.00363 A67 2.12317 -0.00000 0.00000 -0.00000 -0.00000 2.12317 A68 2.15637 -0.00000 0.00000 0.00000 0.00000 2.15637 A69 2.10857 -0.00000 0.00000 0.00000 0.00000 2.10857 A70 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A71 2.07486 -0.00000 0.00000 -0.00000 -0.00000 2.07486 A72 2.10908 -0.00000 0.00000 0.00000 0.00000 2.10908 A73 2.07370 0.00000 0.00000 0.00000 0.00000 2.07370 A74 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A75 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A76 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A77 2.09308 0.00000 0.00000 0.00000 0.00000 2.09308 A78 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A79 2.10072 0.00000 0.00000 0.00000 0.00000 2.10072 A80 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A81 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A82 2.09419 -0.00000 0.00000 -0.00000 -0.00000 2.09419 A83 2.09518 -0.00000 0.00000 -0.00000 -0.00000 2.09518 A84 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A85 3.14203 -0.00000 0.00000 -0.00000 -0.00000 3.14202 D1 0.00568 0.00000 0.00000 0.00000 0.00000 0.00568 D2 -3.13061 0.00000 0.00000 0.00000 0.00000 -3.13060 D3 -0.00497 -0.00000 0.00000 -0.00000 -0.00000 -0.00497 D4 3.13808 -0.00000 0.00000 0.00000 0.00000 3.13809 D5 -2.89022 -0.00000 0.00000 -0.00000 -0.00000 -2.89022 D6 -0.81325 -0.00000 0.00000 -0.00000 -0.00000 -0.81325 D7 1.30911 0.00000 0.00000 -0.00000 -0.00000 1.30911 D8 3.02682 0.00000 0.00000 -0.00000 -0.00000 3.02681 D9 0.01442 0.00000 0.00000 0.00000 0.00000 0.01442 D10 -1.01124 0.00000 0.00000 0.00000 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0.00000 3.13903 D120 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D121 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 -0.00000 0.00000 0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-9.293082D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747127 -1.563775 2.599341 2 9 0 -3.557638 -0.956631 1.729428 3 9 0 -6.923134 -0.957271 -1.513397 4 8 0 -0.782907 0.324097 -1.209763 5 7 0 -2.191446 1.985872 0.816354 6 7 0 1.565468 -1.040962 0.233161 7 7 0 -1.983734 2.729473 -0.291349 8 7 0 -3.807506 3.454267 0.812085 9 7 0 8.668244 0.759143 -1.745499 10 6 0 -1.504159 -0.181151 -0.113052 11 6 0 -0.862871 -1.542495 0.272646 12 6 0 -1.381600 0.814051 1.060325 13 6 0 -2.968664 -0.393861 -0.487144 14 6 0 -0.774668 -2.470204 -0.935783 15 6 0 0.493709 -1.360426 0.886700 16 6 0 -3.929640 -0.773785 0.442630 17 6 0 -3.407240 -0.212297 -1.795935 18 6 0 2.658687 -0.932242 1.061391 19 6 0 -5.260512 -0.969857 0.133251 20 6 0 -4.733918 -0.398490 -2.159668 21 6 0 -3.287266 2.421184 1.450481 22 6 0 2.399400 -1.179313 2.382283 23 6 0 -5.637029 -0.774491 -1.183371 24 6 0 3.956223 -0.572928 0.480100 25 6 0 -2.977926 3.597059 -0.246057 26 6 0 5.120880 -0.526454 1.254043 27 6 0 4.038293 -0.268116 -0.882557 28 6 0 6.333154 -0.183530 0.688099 29 6 0 5.245850 0.075421 -1.460252 30 6 0 6.401983 0.119872 -0.675899 31 6 0 7.652172 0.472708 -1.265717 32 1 0 -1.515926 -1.984392 1.025783 33 1 0 -0.339407 1.116153 1.146260 34 1 0 -1.705981 0.376720 1.999348 35 1 0 -0.102074 -2.047175 -1.677559 36 1 0 -1.756504 -2.606802 -1.385856 37 1 0 -0.393719 -3.443798 -0.632949 38 1 0 -1.027714 1.260009 -1.300209 39 1 0 -2.679616 0.076314 -2.539470 40 1 0 -5.971671 -1.260278 0.890818 41 1 0 -5.066807 -0.256769 -3.176831 42 1 0 -3.654538 1.967350 2.355642 43 1 0 3.074136 -1.158219 3.220539 44 1 0 -3.100063 4.356499 -0.999985 45 1 0 5.085364 -0.764251 2.307569 46 1 0 3.139061 -0.304063 -1.478862 47 1 0 7.227459 -0.151277 1.293114 48 1 0 5.300265 0.309924 -2.513444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433551 0.000000 3 F 8.724412 4.673594 0.000000 4 O 4.518223 4.240076 6.279848 0.000000 5 N 4.941078 3.370238 6.039760 2.975001 0.000000 6 N 2.557699 5.337803 8.666824 3.075756 4.859654 7 N 5.851980 4.488661 6.283563 2.841005 1.350219 8 N 7.008546 4.512203 5.880193 4.799378 2.183541 9 N 9.328327 12.825412 15.687289 9.476314 11.225009 10 C 3.786425 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118850 6.345016 2.384973 3.809213 12 C 3.543177 2.884121 6.361622 2.398289 1.445177 13 C 4.970130 2.361524 4.124132 2.411467 2.822463 14 C 3.954058 4.139949 6.358164 2.807712 4.993381 15 C 1.743189 4.157722 7.805931 2.976999 4.291004 16 C 5.210339 1.351913 3.580603 3.719903 3.282787 17 C 6.197072 3.606222 3.605042 2.741978 3.624107 18 C 2.533414 6.252165 9.921767 4.310580 5.665618 19 C 6.521202 2.334039 2.340068 4.850459 4.315337 20 C 7.351728 4.101246 2.350015 4.127340 4.583235 21 C 5.785854 3.400080 5.780836 4.212658 1.338818 22 C 1.710243 5.996842 10.106200 5.028928 5.791925 23 C 7.462528 3.583495 1.340296 4.976956 4.846704 24 C 3.971304 7.626674 11.067166 5.110738 6.667410 25 C 6.971838 4.997470 6.157332 4.056984 2.084032 26 C 4.692075 8.702167 12.365379 6.453563 7.744254 27 C 4.963277 8.061928 11.001172 4.868444 6.839328 28 C 6.063136 9.975461 13.460106 7.382268 8.797248 29 C 6.277401 9.420223 12.212840 6.039081 8.009128 30 C 6.748278 10.302355 13.394790 7.207590 8.919406 31 C 8.171021 11.690755 14.647380 8.436573 10.174552 32 H 2.788264 2.391651 6.061379 3.296074 4.032763 33 H 3.236359 3.872148 7.397184 2.524854 2.072510 34 H 3.184848 2.297676 6.429432 3.339645 2.055364 35 H 4.387105 4.973708 6.909537 2.511035 5.181751 36 H 4.820567 3.958805 5.425061 3.093391 5.111903 37 H 3.909439 4.666606 7.042107 3.831607 5.900306 38 H 5.131307 4.526887 6.302202 0.971618 2.522100 39 H 6.390606 4.478994 4.486488 2.329598 3.891822 40 H 6.939265 2.573523 2.603334 5.817728 4.983285 41 H 8.299052 5.180616 2.589144 4.749586 5.407649 42 H 5.648265 2.991856 5.848640 4.864017 2.123768 43 H 2.442403 6.800329 11.063270 6.058186 6.587243 44 H 7.925003 5.990695 6.566248 4.655479 3.121625 45 H 4.420936 8.664453 12.603217 6.927679 7.920787 46 H 4.892848 7.454177 10.083434 3.981059 6.239080 47 H 6.759888 10.823922 14.448717 8.405732 9.670082 48 H 7.098055 9.902958 12.329532 6.221315 8.367921 6 7 8 9 10 6 N 0.000000 7 N 5.204625 0.000000 8 N 7.029302 2.251452 0.000000 9 N 7.589790 10.929839 13.017268 0.000000 10 C 3.206516 2.955252 4.401994 10.345377 0.000000 11 C 2.479903 4.452430 5.824903 10.010624 1.553471 12 C 3.579173 2.420419 3.594076 10.434320 1.543458 13 C 4.636370 3.280798 4.147257 11.761399 1.526422 14 C 2.980838 5.377153 6.881315 10.012637 2.539450 15 C 1.295314 4.924712 6.456568 8.845568 2.526196 16 C 5.505585 4.074076 4.245920 12.878061 2.557920 17 C 5.434311 3.597800 4.517264 12.114601 2.540626 18 C 1.375833 6.065487 7.817625 6.845012 4.390073 19 C 6.827081 4.960102 4.705839 14.160840 3.846156 20 C 6.769095 4.564897 4.953109 13.458439 3.829780 21 C 6.084188 2.197318 1.321158 12.486428 3.520831 22 C 2.309396 6.452812 7.903244 7.752071 4.739283 23 C 7.345306 5.140042 5.021095 14.398224 4.310249 24 C 2.448621 6.839888 8.752371 5.378741 5.506459 25 C 6.510247 1.320293 1.352130 12.080371 4.057653 26 C 3.734685 7.966482 9.785578 4.820146 6.773428 27 C 2.820812 6.752768 8.847853 4.820413 5.596291 28 C 4.865490 8.866540 10.774132 3.501954 7.878155 29 C 4.202282 7.789558 9.926901 3.501660 6.887917 30 C 5.056264 8.790799 10.842784 2.586243 7.931866 31 C 6.448705 9.944499 12.022112 1.159586 9.251733 32 H 3.318629 4.916727 5.905592 10.905242 2.132782 33 H 3.019179 2.715388 4.195969 9.467180 2.150701 34 H 3.978897 3.295434 3.911175 11.036063 2.194125 35 H 2.728371 5.317762 7.084802 9.208611 2.809905 36 H 4.013548 5.452102 6.765656 10.960580 2.750907 37 H 3.219033 6.383895 7.831051 10.050953 3.485432 38 H 3.790815 2.022647 4.123566 9.719092 1.926988 39 H 5.191967 3.546485 4.890360 11.396077 2.708411 40 H 7.568954 5.763616 5.188134 15.011840 4.704352 41 H 7.498672 5.171943 5.591876 13.846748 4.699460 42 H 6.387749 3.221642 2.148695 13.043392 3.915947 43 H 3.348770 7.282139 8.627437 7.722167 5.747024 44 H 7.240194 2.096561 2.144317 12.328414 4.891199 45 H 4.095047 8.302568 9.955677 5.620064 7.044234 46 H 2.439311 6.070878 8.223641 5.636787 4.841491 47 H 5.828653 9.780354 11.619027 3.483949 8.844171 48 H 4.828814 7.990530 10.193014 3.483507 7.232097 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053866 0.000000 15 C 1.500173 2.876678 3.848340 2.482304 0.000000 16 C 3.166209 3.065172 1.390071 3.838190 4.484122 17 C 3.538681 3.648950 1.392209 3.573295 4.871563 18 C 3.660041 4.401529 5.861305 4.259338 2.213818 19 C 4.436958 4.368954 2.443201 4.849399 5.816467 20 C 4.712738 4.803816 2.431764 4.633093 6.126480 21 C 4.793301 2.523224 3.432255 5.994420 5.377191 22 C 3.901907 4.474040 6.137317 4.769766 2.429245 23 C 5.049990 5.066194 2.783843 5.155511 6.497265 24 C 4.920036 5.545513 6.994403 5.290152 3.574140 25 C 5.581893 3.464105 3.998206 6.491667 6.157275 26 C 6.148231 6.642041 8.275870 6.582627 4.716054 27 C 5.194222 5.858423 7.019231 5.293072 4.109439 28 C 7.334996 7.787884 9.378126 7.641139 5.960172 29 C 6.552637 7.128953 8.285252 6.557584 5.491147 30 C 7.512742 8.005031 9.386617 7.634157 6.288140 31 C 8.884456 9.334667 10.684534 8.932033 7.696550 32 H 1.090399 2.801878 2.632334 2.152491 2.108864 33 H 2.847038 1.088493 3.444001 4.169689 2.625813 34 H 2.715828 1.085470 2.893234 4.193723 3.015675 35 H 2.153326 4.161708 3.516798 1.086999 2.720663 36 H 2.163783 4.222155 2.678455 1.088682 3.432408 37 H 2.157582 4.687469 3.994211 1.088447 2.727141 38 H 3.217930 2.428216 2.676498 3.756504 3.736840 39 H 3.718750 3.897131 2.125242 3.561656 4.885986 40 H 5.153797 5.039873 3.415774 5.639967 6.466156 41 H 5.587939 5.716722 3.414003 5.323913 6.974933 42 H 4.944825 2.859055 3.758614 6.230491 5.517230 43 H 4.933332 5.330099 7.130679 5.814603 3.485154 44 H 6.436051 4.443752 4.779769 7.212174 7.011277 45 H 6.334673 6.772612 8.533169 6.911554 4.843304 46 H 4.540589 5.304152 6.188366 4.506037 3.702658 47 H 8.272260 8.666138 10.353216 8.624352 6.853511 48 H 7.012702 7.594293 8.542622 6.864615 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619216 6.743746 0.000000 19 C 1.380356 2.780337 7.973492 0.000000 20 C 2.749484 1.388180 8.081505 2.420999 0.000000 21 C 3.411193 4.181965 6.837485 4.138594 4.803804 22 C 6.632002 7.218704 1.368586 7.986005 8.492539 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888509 7.715632 1.466494 9.231796 9.083906 25 C 4.525962 4.134928 7.348156 5.119649 4.765483 26 C 9.090185 9.062554 2.502833 10.451128 10.430092 27 C 8.093193 7.501556 2.474533 9.380410 8.865647 28 C 10.282684 10.052190 3.768504 11.633541 11.429613 29 C 9.409130 8.664378 3.750664 10.677805 10.015465 30 C 10.430348 9.878546 4.258801 11.741211 11.246268 31 C 11.773298 11.093284 5.685438 13.068111 12.448829 32 H 2.762544 3.831381 4.305309 3.980932 4.797671 33 H 4.117856 4.453413 3.632037 5.440120 5.703948 34 H 2.948167 4.200642 4.652255 4.234416 5.202572 35 H 4.557080 3.782183 4.045581 5.572174 4.940098 36 H 3.380211 2.937132 5.318561 4.155159 3.786874 37 H 4.559449 4.569075 4.300684 5.512996 5.517436 38 H 3.949047 2.841755 4.896190 4.994366 4.150329 39 H 3.343374 1.079620 6.517735 3.859914 2.142392 40 H 2.146494 3.859172 8.638274 1.078888 3.402966 41 H 3.828963 2.159402 8.837537 3.391557 1.079594 42 H 3.353971 4.695488 7.066791 4.018130 5.210594 43 H 7.544365 8.250334 2.210335 8.890062 9.512598 44 H 5.393436 4.647773 8.085991 5.858484 5.159871 45 H 9.205889 9.448160 2.733119 10.573888 10.793900 46 H 7.340252 6.554618 2.660499 8.578754 7.902924 47 H 11.206770 11.074420 4.640828 12.568405 12.452203 48 H 9.752125 8.752610 4.615231 10.962338 10.065378 21 22 23 24 25 21 C 0.000000 22 C 6.794851 0.000000 23 C 4.761397 8.801248 0.000000 24 C 7.897751 2.531738 9.738493 0.000000 25 C 2.087250 7.657515 5.201907 8.123947 0.000000 26 C 8.912018 3.017549 11.033363 1.399133 9.211097 27 C 8.144888 3.765028 9.693233 1.398743 8.035673 28 C 9.995911 4.397302 12.130001 2.417581 10.092656 29 C 9.316063 4.943856 10.919527 2.418359 9.028106 30 C 10.183274 5.202022 12.082848 2.792499 10.012906 31 C 11.438775 6.605202 13.347852 4.219156 11.126556 32 H 4.767296 4.221140 4.829877 5.677536 5.908267 33 H 3.238136 3.781267 6.088228 4.663604 3.880106 34 H 2.642262 4.407044 5.187304 5.938897 4.126775 35 H 6.316352 4.846945 5.700848 4.826870 6.494390 36 H 5.972326 5.788621 4.296142 6.344579 6.424866 37 H 6.863767 4.692657 5.909354 5.329424 7.510092 38 H 3.744355 5.590720 5.039705 5.600784 3.221237 39 H 4.667693 7.183082 3.362910 7.319404 4.212408 40 H 4.590470 8.503284 2.156440 9.960131 5.817965 41 H 5.634733 9.354095 2.137071 9.741056 5.273031 42 H 1.077113 6.822929 4.896180 8.239803 3.143660 43 H 7.510836 1.076284 9.768627 2.937796 8.441410 44 H 3.128142 8.504648 5.726857 8.733903 1.077067 45 H 8.999029 2.718872 11.276368 2.156666 9.516232 46 H 7.570052 4.027605 8.793655 2.139527 7.359082 47 H 10.825976 5.055027 13.115503 3.397024 10.980389 48 H 9.691017 5.882261 11.071109 3.398115 9.191015 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798888 6.118555 8.060099 7.492985 8.367612 33 H 5.703026 5.019617 6.813381 6.250770 7.054019 34 H 6.926560 6.458938 8.164616 7.770944 8.541780 35 H 6.179493 4.575994 7.105046 5.757859 6.928360 36 H 7.654758 6.269166 8.695752 7.498855 8.631321 37 H 6.517855 5.458020 7.591135 6.698811 7.673535 38 H 6.893537 5.307921 7.760126 6.386429 7.542551 39 H 8.694930 6.927792 9.576782 7.998608 9.270935 40 H 11.122729 10.214138 12.353509 11.538821 12.548575 41 H 11.112801 9.389711 12.037532 10.459823 11.744346 42 H 9.189153 8.640769 10.351859 9.866983 10.664757 43 H 2.907816 4.307817 4.240810 5.305470 5.281128 44 H 9.823836 8.506290 10.604106 9.391152 10.408790 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141610 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372394 3.318447 0.000000 34 H 9.911856 2.561015 1.772582 0.000000 35 H 8.163808 3.051389 4.246990 4.686942 0.000000 36 H 9.900556 2.502254 4.720187 4.512600 1.770709 37 H 8.970829 2.478025 4.895068 4.821553 1.768282 38 H 8.715587 4.021781 2.545519 3.482430 3.454948 39 H 10.417554 4.279219 4.488034 4.651782 3.449032 40 H 13.901905 4.516217 6.118421 4.701564 6.455070 41 H 12.882427 5.766750 6.551515 6.203974 5.486524 42 H 11.966198 4.685985 3.630047 2.540457 6.708437 43 H 6.613987 5.154434 4.596486 5.166901 5.905076 44 H 11.435252 6.842523 4.767329 5.174756 7.103104 45 H 4.570223 6.834380 5.857704 6.893417 6.666083 46 H 4.584427 5.546680 4.583450 6.002986 3.685496 47 H 2.667837 8.937481 7.673683 8.976854 8.132736 48 H 2.667356 8.015639 6.771214 8.334101 5.953141 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935822 4.793014 0.000000 39 H 3.063017 4.609917 2.380269 0.000000 40 H 4.976344 6.180872 5.966167 4.938723 0.000000 41 H 4.437156 6.202116 4.704955 2.493162 4.286208 42 H 6.206787 6.988930 4.556949 5.337473 4.234666 43 H 6.830253 5.665621 6.565833 8.234528 9.341554 44 H 7.102225 8.264602 3.738049 4.568016 6.585549 45 H 7.990466 6.771039 7.381288 9.192130 11.158461 46 H 5.410898 4.801462 4.454240 5.926768 9.462302 47 H 9.691134 8.522486 8.767265 10.625001 13.251745 48 H 7.718597 7.074471 6.512904 7.983342 11.879018 41 42 43 44 45 41 H 0.000000 42 H 6.127763 0.000000 43 H 10.392975 7.469423 0.000000 44 H 5.467082 4.156406 9.292237 0.000000 45 H 11.550012 9.156956 2.243605 10.206038 0.000000 46 H 8.379834 8.125006 4.776837 7.802360 4.282164 47 H 13.082069 11.137119 4.688176 11.499394 2.448147 48 H 10.403721 10.326837 6.323738 9.446208 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901105 0.0620181 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3307705516 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2909550783 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2596. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 808 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2596. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3632 238. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000605 -0.000003166 -0.000001989 2 9 0.000000422 -0.000003349 -0.000000791 3 9 0.000000032 0.000000039 -0.000000578 4 8 -0.000000285 0.000001553 0.000000585 5 7 -0.000000669 -0.000001925 0.000002845 6 7 0.000000285 0.000000127 -0.000001360 7 7 -0.000000815 -0.000000026 0.000004184 8 7 -0.000000898 -0.000002067 0.000004971 9 7 -0.000000433 0.000004710 0.000000397 10 6 -0.000000050 -0.000000346 0.000000124 11 6 0.000000461 -0.000000613 -0.000001846 12 6 -0.000000155 -0.000001867 0.000001311 13 6 0.000000080 -0.000000179 -0.000000104 14 6 0.000000579 0.000001046 -0.000003024 15 6 0.000000504 -0.000001084 -0.000001764 16 6 0.000000345 -0.000001615 -0.000000626 17 6 -0.000000100 0.000001417 0.000000180 18 6 0.000000409 -0.000000571 -0.000001341 19 6 0.000000084 -0.000001691 -0.000000804 20 6 -0.000000102 0.000001526 -0.000000002 21 6 -0.000000330 -0.000002891 0.000003721 22 6 0.000000477 -0.000002615 -0.000001700 23 6 0.000000217 -0.000000041 -0.000000242 24 6 0.000000060 0.000000456 -0.000001085 25 6 -0.000001156 -0.000000572 0.000004986 26 6 0.000000230 -0.000000207 -0.000001096 27 6 -0.000000041 0.000002309 -0.000000451 28 6 0.000000093 0.000000869 -0.000000774 29 6 -0.000000146 0.000003431 -0.000000173 30 6 -0.000000132 0.000002646 -0.000000205 31 6 -0.000000207 0.000003975 0.000000044 32 1 0.000000624 -0.000001825 -0.000002341 33 1 -0.000000245 -0.000001634 0.000001623 34 1 0.000000039 -0.000003161 0.000000789 35 1 0.000000399 0.000002203 -0.000002589 36 1 0.000000572 0.000001326 -0.000003205 37 1 0.000000903 0.000000708 -0.000004432 38 1 -0.000000462 0.000001398 0.000001888 39 1 -0.000000267 0.000002612 0.000000457 40 1 0.000000449 -0.000002880 -0.000001008 41 1 -0.000000246 0.000002786 0.000000243 42 1 -0.000000429 -0.000004199 0.000003095 43 1 0.000000591 -0.000003423 -0.000001669 44 1 -0.000001374 0.000000453 0.000006230 45 1 0.000000386 -0.000001668 -0.000001274 46 1 -0.000000086 0.000002866 -0.000000558 47 1 0.000000117 0.000000308 -0.000000723 48 1 -0.000000338 0.000004851 0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006230 RMS 0.000001819 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 0.000000043 Search for a local minimum. Step number 174 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 DE= -6.09D-11 DEPred=-9.29D-12 R= 6.56D+00 Trust test= 6.56D+00 RLast= 8.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-2.74999052D-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= 1.41320465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003457 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 -0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 -0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 -0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 -0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 -0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 -0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 -0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 -0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 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 0.000231 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.248168D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747129 -1.563771 2.599351 2 9 0 -3.557640 -0.956620 1.729432 3 9 0 -6.923131 -0.957277 -1.513398 4 8 0 -0.782904 0.324088 -1.209763 5 7 0 -2.191444 1.985874 0.816340 6 7 0 1.565467 -1.040962 0.233169 7 7 0 -1.983726 2.729471 -0.291365 8 7 0 -3.807500 3.454274 0.812058 9 7 0 8.668233 0.759160 -1.745505 10 6 0 -1.504158 -0.181154 -0.113050 11 6 0 -0.862871 -1.542496 0.272657 12 6 0 -1.381599 0.814055 1.060321 13 6 0 -2.968662 -0.393864 -0.487143 14 6 0 -0.774670 -2.470214 -0.935764 15 6 0 0.493708 -1.360424 0.886711 16 6 0 -3.929639 -0.773781 0.442632 17 6 0 -3.407236 -0.212310 -1.795936 18 6 0 2.658687 -0.932242 1.061398 19 6 0 -5.260512 -0.969855 0.133252 20 6 0 -4.733913 -0.398504 -2.159669 21 6 0 -3.287263 2.421194 1.450462 22 6 0 2.399402 -1.179313 2.382290 23 6 0 -5.637026 -0.774497 -1.183371 24 6 0 3.956221 -0.572928 0.480104 25 6 0 -2.977917 3.597058 -0.246082 26 6 0 5.120891 -0.526515 1.254030 27 6 0 4.038275 -0.268051 -0.882540 28 6 0 6.333163 -0.183587 0.688084 29 6 0 5.245830 0.075492 -1.460236 30 6 0 6.401976 0.119881 -0.675900 31 6 0 7.652162 0.472723 -1.265721 32 1 0 -1.515927 -1.984387 1.025798 33 1 0 -0.339406 1.116157 1.146255 34 1 0 -1.705983 0.376730 1.999346 35 1 0 -0.102080 -2.047189 -1.677546 36 1 0 -1.756507 -2.606818 -1.385833 37 1 0 -0.393717 -3.443805 -0.632925 38 1 0 -1.027709 1.260000 -1.300213 39 1 0 -2.679610 0.076295 -2.539472 40 1 0 -5.971671 -1.260269 0.890822 41 1 0 -5.066801 -0.256790 -3.176834 42 1 0 -3.654540 1.967365 2.355625 43 1 0 3.074139 -1.158214 3.220546 44 1 0 -3.100051 4.356494 -1.000015 45 1 0 5.085388 -0.764369 2.307544 46 1 0 3.139032 -0.303951 -1.478832 47 1 0 7.227479 -0.151383 1.293086 48 1 0 5.300232 0.310046 -2.513418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433556 0.000000 3 F 8.724416 4.673594 0.000000 4 O 4.518225 4.240075 6.279847 0.000000 5 N 4.941085 3.370237 6.039759 2.974998 0.000000 6 N 2.557699 5.337802 8.666821 3.075753 4.859651 7 N 5.851985 4.488662 6.283566 2.841003 1.350219 8 N 7.008554 4.512204 5.880195 4.799376 2.183541 9 N 9.328327 12.825406 15.687277 9.476302 11.224993 10 C 3.786428 2.865811 5.650541 1.406505 2.456042 11 C 2.829498 3.118849 6.345016 2.384974 3.809212 12 C 3.543183 2.884120 6.361622 2.398289 1.445178 13 C 4.970133 2.361524 4.124132 2.411467 2.822462 14 C 3.954055 4.139947 6.358161 2.807715 4.993380 15 C 1.743190 4.157723 7.805931 2.976999 4.291004 16 C 5.210343 1.351913 3.580603 3.719902 3.282785 17 C 6.197075 3.606222 3.605042 2.741977 3.624106 18 C 2.533414 6.252166 9.921766 4.310579 5.665619 19 C 6.521206 2.334039 2.340068 4.850459 4.315335 20 C 7.351730 4.101246 2.350015 4.127339 4.583234 21 C 5.785862 3.400081 5.780837 4.212656 1.338818 22 C 1.710243 5.996846 10.106202 5.028930 5.791932 23 C 7.462531 3.583495 1.340296 4.976955 4.846703 24 C 3.971303 7.626673 11.067162 5.110733 6.667406 25 C 6.971844 4.997471 6.157335 4.056981 2.084033 26 C 4.692077 8.702177 12.365383 6.453572 7.744283 27 C 4.963275 8.061913 11.001156 4.868415 6.839282 28 C 6.063137 9.975468 13.460106 7.382274 8.797269 29 C 6.277399 9.420207 12.212823 6.039053 8.009083 30 C 6.748278 10.302350 13.394781 7.207580 8.919394 31 C 8.171021 11.690749 14.647369 8.436561 10.174536 32 H 2.788263 2.391652 6.061380 3.296075 4.032762 33 H 3.236365 3.872147 7.397183 2.524853 2.072510 34 H 3.184856 2.297674 6.429431 3.339645 2.055364 35 H 4.387106 4.973704 6.909529 2.511034 5.181748 36 H 4.820564 3.958802 5.425058 3.093398 5.111904 37 H 3.909433 4.666608 7.042109 3.831608 5.900306 38 H 5.131309 4.526886 6.302203 0.971618 2.522097 39 H 6.390607 4.478994 4.486488 2.329597 3.891822 40 H 6.939269 2.573522 2.603335 5.817727 4.983283 41 H 8.299054 5.180616 2.589143 4.749585 5.407648 42 H 5.648275 2.991855 5.848638 4.864016 2.123768 43 H 2.442404 6.800334 11.063273 6.058187 6.587250 44 H 7.925008 5.990696 6.566252 4.655477 3.121626 45 H 4.420938 8.664473 12.603228 6.927701 7.920847 46 H 4.892844 7.454150 10.083410 3.981007 6.238998 47 H 6.759890 10.823936 14.448723 8.405745 9.670122 48 H 7.098053 9.902934 12.329508 6.221274 8.367850 6 7 8 9 10 6 N 0.000000 7 N 5.204620 0.000000 8 N 7.029298 2.251451 0.000000 9 N 7.589788 10.929816 13.017245 0.000000 10 C 3.206514 2.955253 4.401994 10.345368 0.000000 11 C 2.479903 4.452431 5.824904 10.010621 1.553470 12 C 3.579171 2.420420 3.594077 10.434309 1.543458 13 C 4.636367 3.280800 4.147257 11.761388 1.526421 14 C 2.980840 5.377154 6.881315 10.012639 2.539449 15 C 1.295314 4.924711 6.456569 8.845567 2.526196 16 C 5.505583 4.074077 4.245921 12.878052 2.557919 17 C 5.434307 3.597803 4.517265 12.114588 2.540626 18 C 1.375832 6.065485 7.817626 6.845012 4.390073 19 C 6.827080 4.960104 4.705840 14.160832 3.846155 20 C 6.769092 4.564900 4.953110 13.458426 3.829779 21 C 6.084185 2.197317 1.321159 12.486410 3.520831 22 C 2.309396 6.452816 7.903252 7.752072 4.739285 23 C 7.345304 5.140045 5.021096 14.398213 4.310248 24 C 2.448620 6.839881 8.752366 5.378741 5.506455 25 C 6.510242 1.320293 1.352130 12.080345 4.057654 26 C 3.734683 7.966510 9.785611 4.820146 6.773437 27 C 2.820812 6.752712 8.847799 4.820413 5.596269 28 C 4.865488 8.866559 10.774156 3.501954 7.878161 29 C 4.202281 7.789502 9.926846 3.501660 6.887896 30 C 5.056262 8.790780 10.842767 2.586243 7.931858 31 C 6.448703 9.944477 12.022091 1.159586 9.251724 32 H 3.318629 4.916727 5.905592 10.905241 2.132783 33 H 3.019176 2.715386 4.195969 9.467169 2.150700 34 H 3.978896 3.295434 3.911176 11.036056 2.194125 35 H 2.728376 5.317760 7.084797 9.208615 2.809903 36 H 4.013550 5.452107 6.765658 10.960583 2.750909 37 H 3.219033 6.383895 7.831052 10.050954 3.485432 38 H 3.790811 2.022644 4.123562 9.719075 1.926988 39 H 5.191963 3.546489 4.890361 11.396062 2.708411 40 H 7.568953 5.763618 5.188136 15.011832 4.704351 41 H 7.498668 5.171947 5.591877 13.846733 4.699460 42 H 6.387748 3.221642 2.148695 13.043380 3.915947 43 H 3.348770 7.282143 8.627445 7.722168 5.747026 44 H 7.240188 2.096561 2.144317 12.328384 4.891199 45 H 4.095043 8.302627 9.955746 5.620065 7.044255 46 H 2.439312 6.070781 8.223548 5.636788 4.841452 47 H 5.828650 9.780393 11.619075 3.483948 8.844183 48 H 4.828813 7.990443 10.192926 3.483507 7.232065 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053864 0.000000 15 C 1.500173 2.876678 3.848339 2.482304 0.000000 16 C 3.166209 3.065171 1.390071 3.838189 4.484123 17 C 3.538681 3.648949 1.392209 3.573293 4.871562 18 C 3.660040 4.401530 5.861304 4.259337 2.213818 19 C 4.436958 4.368953 2.443202 4.849397 5.816468 20 C 4.712737 4.803816 2.431764 4.633090 6.126479 21 C 4.793301 2.523224 3.432255 5.994420 5.377192 22 C 3.901907 4.474046 6.137319 4.769764 2.429245 23 C 5.049990 5.066193 2.783843 5.155509 6.497265 24 C 4.920035 5.545511 6.994399 5.290151 3.574139 25 C 5.581893 3.464106 3.998207 6.491667 6.157275 26 C 6.148229 6.642065 8.275877 6.582614 4.716052 27 C 5.194220 5.858387 7.019211 5.293089 4.109438 28 C 7.334993 7.787901 9.378130 7.641128 5.960170 29 C 6.552635 7.128920 8.285232 6.557599 5.491145 30 C 7.512740 8.005022 9.386608 7.634158 6.288138 31 C 8.884453 9.334657 10.684524 8.932035 7.696548 32 H 1.090399 2.801876 2.632336 2.152491 2.108864 33 H 2.847038 1.088493 3.444000 4.169689 2.625813 34 H 2.715828 1.085470 2.893234 4.193722 3.015677 35 H 2.153325 4.161706 3.516793 1.086999 2.720665 36 H 2.163783 4.222156 2.678456 1.088682 3.432408 37 H 2.157582 4.687468 3.994212 1.088447 2.727140 38 H 3.217930 2.428215 2.676499 3.756507 3.736839 39 H 3.718749 3.897132 2.125242 3.561654 4.885984 40 H 5.153796 5.039872 3.415774 5.639965 6.466156 41 H 5.587939 5.716722 3.414003 5.323911 6.974931 42 H 4.944825 2.859055 3.758612 6.230490 5.517233 43 H 4.933332 5.330104 7.130682 5.814601 3.485154 44 H 6.436051 4.443753 4.779770 7.212174 7.011276 45 H 6.334669 6.772659 8.533186 6.911529 4.843302 46 H 4.540588 5.304087 6.188332 4.506071 3.702657 47 H 8.272257 8.666168 10.353226 8.624334 6.853509 48 H 7.012701 7.594242 8.542592 6.864639 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619217 6.743744 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749483 1.388180 8.081503 2.420999 0.000000 21 C 3.411192 4.181965 6.837487 4.138594 4.803805 22 C 6.632005 7.218705 1.368586 7.986008 8.492540 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888506 7.715626 1.466493 9.231794 9.083900 25 C 4.525963 4.134930 7.348154 5.119651 4.765485 26 C 9.090193 9.062558 2.502832 10.451135 10.430095 27 C 8.093176 7.501535 2.474532 9.380395 8.865628 28 C 10.282689 10.052191 3.768504 11.633544 11.429613 29 C 9.409113 8.664356 3.750663 10.677789 10.015445 30 C 10.430341 9.878535 4.258800 11.741204 11.246257 31 C 11.773290 11.093272 5.685438 13.068103 12.448816 32 H 2.762545 3.831382 4.305308 3.980933 4.797672 33 H 4.117854 4.453413 3.632038 5.440119 5.703948 34 H 2.948166 4.200642 4.652258 4.234415 5.202572 35 H 4.557075 3.782175 4.045585 5.572168 4.940089 36 H 3.380209 2.937134 5.318561 4.155156 3.786874 37 H 4.559451 4.569075 4.300680 5.512999 5.517436 38 H 3.949047 2.841757 4.896187 4.994366 4.150331 39 H 3.343374 1.079620 6.517732 3.859915 2.142392 40 H 2.146494 3.859172 8.638274 1.078888 3.402966 41 H 3.828962 2.159402 8.837535 3.391557 1.079593 42 H 3.353969 4.695487 7.066795 4.018127 5.210591 43 H 7.544369 8.250335 2.210335 8.890066 9.512599 44 H 5.393438 4.647776 8.085989 5.858487 5.159875 45 H 9.205906 9.448173 2.733119 10.573903 10.793911 46 H 7.340224 6.554584 2.660498 8.578729 7.902895 47 H 11.206781 11.074426 4.640827 12.568414 12.452208 48 H 9.752099 8.752578 4.615230 10.962314 10.065349 21 22 23 24 25 21 C 0.000000 22 C 6.794859 0.000000 23 C 4.761397 8.801249 0.000000 24 C 7.897747 2.531739 9.738489 0.000000 25 C 2.087251 7.657521 5.201909 8.123940 0.000000 26 C 8.912050 3.017552 11.033367 1.399133 9.211129 27 C 8.144841 3.765026 9.693216 1.398743 8.035614 28 C 9.995934 4.397304 12.130002 2.417581 10.092678 29 C 9.316016 4.943854 10.919509 2.418359 9.028046 30 C 10.183261 5.202022 12.082839 2.792499 10.012886 31 C 11.438759 6.605202 13.347841 4.219156 11.126532 32 H 4.767296 4.221139 4.829878 5.677535 5.908267 33 H 3.238136 3.781274 6.088227 4.663601 3.880105 34 H 2.642262 4.407052 5.187303 5.938897 4.126776 35 H 6.316349 4.846946 5.700840 4.826873 6.494386 36 H 5.972327 5.788619 4.296140 6.344580 6.424870 37 H 6.863768 4.692650 5.909356 5.329421 7.510092 38 H 3.744352 5.590722 5.039706 5.600777 3.221233 39 H 4.667694 7.183082 3.362910 7.319397 4.212410 40 H 4.590469 8.503287 2.156441 9.960128 5.817966 41 H 5.634733 9.354096 2.137071 9.741050 5.273033 42 H 1.077113 6.822940 4.896177 8.239803 3.143660 43 H 7.510845 1.076284 9.768629 2.937797 8.441416 44 H 3.128142 8.504653 5.726860 8.733895 1.077067 45 H 8.999094 2.718876 11.276380 2.156665 9.516299 46 H 7.569970 4.027602 8.793629 2.139527 7.358982 47 H 10.826020 5.055030 13.115510 3.397024 10.980435 48 H 9.690942 5.882259 11.071083 3.398115 9.190920 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798885 6.118556 8.060096 7.492985 8.367611 33 H 5.703055 5.019575 6.813401 6.250731 7.054009 34 H 6.926584 6.458909 8.164633 7.770917 8.541775 35 H 6.179483 4.576014 7.105038 5.757876 6.928364 36 H 7.654747 6.269182 8.695743 7.498869 8.631323 37 H 6.517828 5.458046 7.591113 6.698834 7.673535 38 H 6.893553 5.307879 7.760135 6.386388 7.542536 39 H 8.694933 6.927768 9.576781 7.998584 9.270922 40 H 11.122736 10.214124 12.353513 11.538806 12.548568 41 H 11.112802 9.389692 12.037530 10.459803 11.744335 42 H 9.189186 8.640729 10.351884 9.866943 10.664748 43 H 2.907821 4.307814 4.240814 5.305468 5.281129 44 H 9.823868 8.506227 10.604128 9.391086 10.408768 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141610 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372383 3.318446 0.000000 34 H 9.911849 2.561014 1.772583 0.000000 35 H 8.163812 3.051389 4.246990 4.686942 0.000000 36 H 9.900559 2.502252 4.720189 4.512599 1.770709 37 H 8.970830 2.478027 4.895067 4.821554 1.768282 38 H 8.715570 4.021782 2.545517 3.482429 3.454948 39 H 10.417539 4.279219 4.488034 4.651783 3.449023 40 H 13.901898 4.516217 6.118419 4.701562 6.455064 41 H 12.882413 5.766751 6.551514 6.203973 5.486515 42 H 11.966186 4.685985 3.630048 2.540459 6.708434 43 H 6.613988 5.154434 4.596491 5.166909 5.905078 44 H 11.435224 6.842524 4.767328 5.174757 7.103100 45 H 4.570224 6.834375 5.857761 6.893462 6.666062 46 H 4.584428 5.546682 4.583374 6.002935 3.685536 47 H 2.667837 8.937477 7.673719 8.976884 8.132722 48 H 2.667356 8.015641 6.771155 8.334059 5.953168 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935830 4.793015 0.000000 39 H 3.063021 4.609916 2.380272 0.000000 40 H 4.976340 6.180874 5.966167 4.938723 0.000000 41 H 4.437157 6.202117 4.704957 2.493162 4.286208 42 H 6.206786 6.988931 4.556946 5.337472 4.234662 43 H 6.830251 5.665615 6.565834 8.234528 9.341558 44 H 7.102230 8.264602 3.738047 4.568019 6.585551 45 H 7.990443 6.770991 7.381323 9.192142 11.158475 46 H 5.410929 4.801516 4.454164 5.926731 9.462279 47 H 9.691119 8.522452 8.767287 10.625006 13.251755 48 H 7.718621 7.074510 6.512842 7.983307 11.878995 41 42 43 44 45 41 H 0.000000 42 H 6.127760 0.000000 43 H 10.392976 7.469435 0.000000 44 H 5.467086 4.156406 9.292241 0.000000 45 H 11.550021 9.157021 2.243615 10.206106 0.000000 46 H 8.379805 8.124935 4.776832 7.802254 4.282163 47 H 13.082072 11.137164 4.688181 11.499440 2.448148 48 H 10.403692 10.326773 6.323735 9.446104 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901100 0.0620182 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3312008853 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2913854075 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1756. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 2315 2229. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 3314 2778. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000694 -0.000003376 -0.000002005 2 9 0.000000360 -0.000003284 -0.000000880 3 9 0.000000236 0.000000057 -0.000000460 4 8 -0.000000133 0.000001159 0.000000675 5 7 -0.000000362 -0.000001513 0.000003259 6 7 0.000000332 0.000000127 -0.000001417 7 7 -0.000000765 -0.000000293 0.000003460 8 7 -0.000000835 -0.000002420 0.000005189 9 7 -0.000000464 0.000004827 0.000000399 10 6 0.000000140 -0.000000210 -0.000000145 11 6 0.000000375 -0.000000620 -0.000001834 12 6 -0.000000141 -0.000001782 0.000001360 13 6 -0.000000003 -0.000000201 -0.000000150 14 6 0.000000608 0.000000967 -0.000003172 15 6 0.000000430 -0.000000973 -0.000001699 16 6 0.000000049 -0.000001845 -0.000000379 17 6 -0.000000199 0.000001427 0.000000038 18 6 0.000000162 -0.000000778 -0.000001380 19 6 0.000000495 -0.000001654 -0.000000547 20 6 -0.000000091 0.000001529 0.000000055 21 6 -0.000001064 -0.000002725 0.000003551 22 6 0.000000566 -0.000002363 -0.000001601 23 6 -0.000000113 -0.000000012 -0.000000642 24 6 0.000000367 0.000000500 -0.000000851 25 6 -0.000001086 -0.000000413 0.000005504 26 6 0.000000156 -0.000000247 -0.000000947 27 6 -0.000000043 0.000002301 -0.000000711 28 6 0.000000029 0.000000825 -0.000000312 29 6 -0.000000417 0.000003392 -0.000000397 30 6 -0.000000247 0.000002751 -0.000000331 31 6 0.000000082 0.000003809 -0.000000062 32 1 0.000000619 -0.000001775 -0.000002412 33 1 -0.000000215 -0.000001614 0.000001677 34 1 0.000000031 -0.000003156 0.000000787 35 1 0.000000417 0.000002202 -0.000002581 36 1 0.000000604 0.000001360 -0.000003160 37 1 0.000000876 0.000000754 -0.000004402 38 1 -0.000000566 0.000001477 0.000001937 39 1 -0.000000272 0.000002623 0.000000495 40 1 0.000000358 -0.000002893 -0.000001030 41 1 -0.000000224 0.000002789 0.000000237 42 1 -0.000000286 -0.000004148 0.000003017 43 1 0.000000575 -0.000003418 -0.000001701 44 1 -0.000001300 0.000000411 0.000006185 45 1 0.000000410 -0.000001577 -0.000001425 46 1 -0.000000029 0.000002819 -0.000000538 47 1 0.000000191 0.000000366 -0.000000691 48 1 -0.000000306 0.000004822 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006185 RMS 0.000001819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000342 RMS 0.000000080 Search for a local minimum. Step number 175 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 DE= 3.23D-11 DEPred=-1.25D-11 R=-2.59D+00 Trust test=-2.59D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-1.01549466D-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: 0.30856 0.69144 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002413 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 -0.00000 0.00000 -0.00000 3.29415 R2 3.23189 0.00000 -0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 -0.00000 0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 -0.00000 0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 -0.00000 0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 -0.00000 0.00000 1.83609 R7 2.55154 0.00000 -0.00000 0.00000 -0.00000 2.55154 R8 2.73099 0.00000 -0.00000 0.00000 -0.00000 2.73099 R9 2.53000 0.00000 0.00000 -0.00000 0.00000 2.53000 R10 2.44779 0.00000 0.00000 -0.00000 0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 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3.13968 -0.00000 -0.00000 0.00000 -0.00000 3.13968 D98 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D99 -0.00204 0.00000 -0.00000 0.00000 -0.00000 -0.00204 D100 3.14057 0.00000 -0.00000 0.00000 0.00000 3.14057 D101 -3.13968 0.00000 -0.00000 0.00000 -0.00000 -3.13968 D102 0.00713 -0.00000 -0.00000 0.00000 -0.00000 0.00713 D103 0.00222 0.00000 -0.00000 -0.00000 -0.00000 0.00222 D104 -3.13415 -0.00000 -0.00000 -0.00000 -0.00000 -3.13416 D105 3.14051 0.00000 0.00000 -0.00000 0.00000 3.14051 D106 0.00050 -0.00000 0.00000 -0.00000 0.00000 0.00050 D107 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D108 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D109 -0.00167 -0.00000 0.00000 0.00000 0.00000 -0.00166 D110 -3.14043 -0.00000 -0.00000 -0.00000 -0.00000 -3.14043 D111 3.13478 -0.00000 0.00000 0.00000 0.00000 3.13478 D112 -0.00398 0.00000 0.00000 -0.00000 0.00000 -0.00398 D113 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D114 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D115 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D118 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D120 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D121 0.00057 0.00000 -0.00000 0.00000 -0.00000 0.00057 D122 3.14076 0.00000 -0.00000 0.00000 0.00000 3.14076 D123 3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 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 0.000024 0.000004 NO Predicted change in Energy=-3.123386D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563773 2.599344 2 9 0 -3.557638 -0.956628 1.729429 3 9 0 -6.923133 -0.957273 -1.513397 4 8 0 -0.782906 0.324095 -1.209763 5 7 0 -2.191446 1.985872 0.816349 6 7 0 1.565468 -1.040962 0.233163 7 7 0 -1.983731 2.729473 -0.291353 8 7 0 -3.807505 3.454269 0.812076 9 7 0 8.668241 0.759147 -1.745501 10 6 0 -1.504159 -0.181152 -0.113052 11 6 0 -0.862871 -1.542495 0.272649 12 6 0 -1.381600 0.814052 1.060324 13 6 0 -2.968663 -0.393862 -0.487144 14 6 0 -0.774668 -2.470206 -0.935777 15 6 0 0.493709 -1.360425 0.886703 16 6 0 -3.929639 -0.773784 0.442630 17 6 0 -3.407239 -0.212301 -1.795935 18 6 0 2.658687 -0.932241 1.061393 19 6 0 -5.260512 -0.969857 0.133251 20 6 0 -4.733916 -0.398494 -2.159668 21 6 0 -3.287266 2.421186 1.450475 22 6 0 2.399401 -1.179312 2.382285 23 6 0 -5.637028 -0.774493 -1.183371 24 6 0 3.956222 -0.572928 0.480101 25 6 0 -2.977923 3.597059 -0.246065 26 6 0 5.120883 -0.526472 1.254039 27 6 0 4.038288 -0.268096 -0.882552 28 6 0 6.333157 -0.183547 0.688094 29 6 0 5.245844 0.075442 -1.460247 30 6 0 6.401981 0.119874 -0.675900 31 6 0 7.652169 0.472712 -1.265718 32 1 0 -1.515926 -1.984390 1.025788 33 1 0 -0.339407 1.116155 1.146258 34 1 0 -1.705982 0.376723 1.999347 35 1 0 -0.102076 -2.047179 -1.677555 36 1 0 -1.756505 -2.606807 -1.385849 37 1 0 -0.393717 -3.443799 -0.632942 38 1 0 -1.027713 1.260007 -1.300210 39 1 0 -2.679614 0.076309 -2.539471 40 1 0 -5.971670 -1.260276 0.890819 41 1 0 -5.066806 -0.256775 -3.176832 42 1 0 -3.654540 1.967354 2.355636 43 1 0 3.074137 -1.158217 3.220541 44 1 0 -3.100059 4.356498 -0.999994 45 1 0 5.085372 -0.764287 2.307561 46 1 0 3.139053 -0.304029 -1.478853 47 1 0 7.227465 -0.151309 1.293106 48 1 0 5.300255 0.309960 -2.513437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433552 0.000000 3 F 8.724413 4.673594 0.000000 4 O 4.518223 4.240076 6.279848 0.000000 5 N 4.941080 3.370238 6.039759 2.975000 0.000000 6 N 2.557699 5.337803 8.666823 3.075756 4.859654 7 N 5.851981 4.488662 6.283564 2.841004 1.350219 8 N 7.008548 4.512203 5.880193 4.799377 2.183541 9 N 9.328327 12.825411 15.687286 9.476311 11.225005 10 C 3.786426 2.865812 5.650541 1.406505 2.456043 11 C 2.829497 3.118849 6.345016 2.384973 3.809213 12 C 3.543179 2.884121 6.361622 2.398289 1.445177 13 C 4.970131 2.361524 4.124132 2.411467 2.822463 14 C 3.954057 4.139948 6.358163 2.807713 4.993380 15 C 1.743190 4.157722 7.805931 2.976999 4.291004 16 C 5.210340 1.351913 3.580603 3.719902 3.282786 17 C 6.197073 3.606222 3.605042 2.741977 3.624106 18 C 2.533414 6.252165 9.921767 4.310580 5.665618 19 C 6.521203 2.334039 2.340068 4.850459 4.315336 20 C 7.351728 4.101246 2.350015 4.127340 4.583234 21 C 5.785856 3.400081 5.780835 4.212657 1.338818 22 C 1.710243 5.996843 10.106200 5.028928 5.791928 23 C 7.462529 3.583495 1.340296 4.976956 4.846703 24 C 3.971303 7.626673 11.067165 5.110736 6.667410 25 C 6.971839 4.997470 6.157333 4.056983 2.084033 26 C 4.692076 8.702170 12.365380 6.453566 7.744263 27 C 4.963277 8.061924 11.001167 4.868436 6.839315 28 C 6.063136 9.975463 13.460106 7.382270 8.797255 29 C 6.277401 9.420218 12.212835 6.039073 8.009115 30 C 6.748278 10.302353 13.394787 7.207588 8.919403 31 C 8.171021 11.690753 14.647377 8.436570 10.174548 32 H 2.788263 2.391651 6.061379 3.296074 4.032763 33 H 3.236360 3.872148 7.397183 2.524854 2.072510 34 H 3.184850 2.297675 6.429431 3.339645 2.055364 35 H 4.387106 4.973706 6.909534 2.511035 5.181750 36 H 4.820566 3.958804 5.425060 3.093394 5.111903 37 H 3.909437 4.666606 7.042109 3.831607 5.900306 38 H 5.131307 4.526887 6.302203 0.971618 2.522098 39 H 6.390606 4.478994 4.486488 2.329597 3.891821 40 H 6.939266 2.573523 2.603335 5.817727 4.983284 41 H 8.299052 5.180616 2.589144 4.749586 5.407648 42 H 5.648268 2.991855 5.848638 4.864016 2.123768 43 H 2.442403 6.800331 11.063271 6.058186 6.587245 44 H 7.925004 5.990696 6.566250 4.655478 3.121625 45 H 4.420936 8.664459 12.603220 6.927685 7.920806 46 H 4.892847 7.454168 10.083427 3.981044 6.239056 47 H 6.759888 10.823926 14.448719 8.405737 9.670095 48 H 7.098054 9.902951 12.329525 6.221303 8.367900 6 7 8 9 10 6 N 0.000000 7 N 5.204624 0.000000 8 N 7.029301 2.251451 0.000000 9 N 7.589789 10.929833 13.017262 0.000000 10 C 3.206516 2.955253 4.401994 10.345375 0.000000 11 C 2.479903 4.452431 5.824903 10.010623 1.553470 12 C 3.579173 2.420420 3.594076 10.434317 1.543458 13 C 4.636369 3.280799 4.147256 11.761396 1.526422 14 C 2.980838 5.377154 6.881315 10.012638 2.539450 15 C 1.295314 4.924712 6.456569 8.845568 2.526196 16 C 5.505585 4.074077 4.245920 12.878059 2.557919 17 C 5.434310 3.597801 4.517263 12.114597 2.540626 18 C 1.375832 6.065486 7.817625 6.845012 4.390073 19 C 6.827081 4.960103 4.705839 14.160838 3.846155 20 C 6.769095 4.564898 4.953108 13.458436 3.829779 21 C 6.084187 2.197318 1.321159 12.486424 3.520831 22 C 2.309396 6.452813 7.903246 7.752071 4.739283 23 C 7.345306 5.140044 5.021094 14.398221 4.310249 24 C 2.448620 6.839886 8.752370 5.378741 5.506458 25 C 6.510246 1.320293 1.352130 12.080364 4.057653 26 C 3.734684 7.966490 9.785588 4.820146 6.773431 27 C 2.820812 6.752751 8.847837 4.820413 5.596285 28 C 4.865489 8.866546 10.774140 3.501954 7.878157 29 C 4.202281 7.789542 9.926885 3.501660 6.887911 30 C 5.056263 8.790794 10.842779 2.586243 7.931864 31 C 6.448705 9.944493 12.022106 1.159586 9.251731 32 H 3.318629 4.916727 5.905592 10.905242 2.132782 33 H 3.019179 2.715387 4.195969 9.467178 2.150701 34 H 3.978897 3.295434 3.911176 11.036062 2.194125 35 H 2.728373 5.317761 7.084800 9.208613 2.809904 36 H 4.013549 5.452104 6.765657 10.960581 2.750908 37 H 3.219033 6.383895 7.831051 10.050952 3.485432 38 H 3.790814 2.022645 4.123564 9.719088 1.926988 39 H 5.191966 3.546487 4.890360 11.396073 2.708411 40 H 7.568954 5.763617 5.188134 15.011838 4.704352 41 H 7.498671 5.171945 5.591875 13.846744 4.699460 42 H 6.387749 3.221642 2.148695 13.043390 3.915947 43 H 3.348770 7.282140 8.627440 7.722167 5.747024 44 H 7.240192 2.096561 2.144317 12.328406 4.891199 45 H 4.095046 8.302586 9.955699 5.620064 7.044240 46 H 2.439311 6.070849 8.223613 5.636787 4.841479 47 H 5.828652 9.780366 11.619042 3.483949 8.844175 48 H 4.828813 7.990504 10.192988 3.483507 7.232087 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053865 0.000000 15 C 1.500173 2.876678 3.848340 2.482304 0.000000 16 C 3.166209 3.065172 1.390071 3.838190 4.484123 17 C 3.538681 3.648949 1.392209 3.573295 4.871563 18 C 3.660041 4.401529 5.861305 4.259338 2.213818 19 C 4.436958 4.368954 2.443201 4.849399 5.816467 20 C 4.712738 4.803816 2.431764 4.633092 6.126479 21 C 4.793301 2.523224 3.432254 5.994420 5.377191 22 C 3.901907 4.474041 6.137317 4.769765 2.429245 23 C 5.049990 5.066193 2.783843 5.155510 6.497265 24 C 4.920036 5.545513 6.994402 5.290151 3.574140 25 C 5.581893 3.464106 3.998206 6.491667 6.157275 26 C 6.148230 6.642049 8.275872 6.582623 4.716053 27 C 5.194221 5.858412 7.019225 5.293077 4.109439 28 C 7.334995 7.787890 9.378127 7.641135 5.960171 29 C 6.552637 7.128944 8.285246 6.557588 5.491146 30 C 7.512742 8.005029 9.386614 7.634157 6.288140 31 C 8.884455 9.334665 10.684531 8.932034 7.696549 32 H 1.090399 2.801877 2.632335 2.152491 2.108864 33 H 2.847038 1.088493 3.444000 4.169689 2.625813 34 H 2.715828 1.085470 2.893234 4.193723 3.015676 35 H 2.153325 4.161707 3.516796 1.086999 2.720664 36 H 2.163783 4.222155 2.678456 1.088682 3.432408 37 H 2.157582 4.687469 3.994211 1.088447 2.727141 38 H 3.217930 2.428216 2.676498 3.756505 3.736840 39 H 3.718750 3.897131 2.125242 3.561656 4.885985 40 H 5.153797 5.039873 3.415774 5.639966 6.466156 41 H 5.587939 5.716722 3.414003 5.323913 6.974932 42 H 4.944825 2.859055 3.758612 6.230490 5.517231 43 H 4.933332 5.330100 7.130680 5.814603 3.485154 44 H 6.436051 4.443752 4.779769 7.212174 7.011276 45 H 6.334671 6.772627 8.533174 6.911546 4.843303 46 H 4.540589 5.304133 6.188356 4.506048 3.702657 47 H 8.272259 8.666147 10.353220 8.624346 6.853510 48 H 7.012702 7.594278 8.542613 6.864622 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619216 6.743745 0.000000 19 C 1.380356 2.780337 7.973492 0.000000 20 C 2.749484 1.388180 8.081504 2.420999 0.000000 21 C 3.411192 4.181964 6.837486 4.138593 4.803803 22 C 6.632003 7.218705 1.368586 7.986006 8.492540 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888508 7.715630 1.466494 9.231796 9.083904 25 C 4.525962 4.134928 7.348155 5.119649 4.765483 26 C 9.090187 9.062555 2.502832 10.451130 10.430093 27 C 8.093188 7.501550 2.474532 9.380405 8.865641 28 C 10.282686 10.052191 3.768504 11.633542 11.429613 29 C 9.409125 8.664371 3.750664 10.677800 10.015459 30 C 10.430346 9.878543 4.258801 11.741209 11.246265 31 C 11.773296 11.093281 5.685438 13.068109 12.448826 32 H 2.762544 3.831381 4.305309 3.980933 4.797672 33 H 4.117855 4.453413 3.632038 5.440120 5.703948 34 H 2.948166 4.200641 4.652256 4.234415 5.202572 35 H 4.557078 3.782180 4.045583 5.572172 4.940094 36 H 3.380210 2.937133 5.318561 4.155158 3.786875 37 H 4.559450 4.569075 4.300682 5.512997 5.517436 38 H 3.949047 2.841756 4.896189 4.994366 4.150330 39 H 3.343374 1.079620 6.517734 3.859914 2.142392 40 H 2.146494 3.859172 8.638274 1.078888 3.402966 41 H 3.828962 2.159402 8.837536 3.391557 1.079593 42 H 3.353969 4.695487 7.066793 4.018127 5.210591 43 H 7.544366 8.250335 2.210335 8.890063 9.512598 44 H 5.393437 4.647774 8.085990 5.858486 5.159872 45 H 9.205894 9.448164 2.733119 10.573892 10.793904 46 H 7.340243 6.554608 2.660499 8.578747 7.902915 47 H 11.206773 11.074422 4.640827 12.568407 12.452204 48 H 9.752117 8.752601 4.615231 10.962331 10.065369 21 22 23 24 25 21 C 0.000000 22 C 6.794854 0.000000 23 C 4.761396 8.801248 0.000000 24 C 7.897750 2.531738 9.738491 0.000000 25 C 2.087250 7.657517 5.201908 8.123945 0.000000 26 C 8.912028 3.017550 11.033365 1.399133 9.211107 27 C 8.144875 3.765027 9.693228 1.398743 8.035655 28 C 9.995919 4.397302 12.130001 2.417581 10.092663 29 C 9.316050 4.943855 10.919522 2.418359 9.028088 30 C 10.183271 5.202022 12.082846 2.792499 10.012901 31 C 11.438771 6.605202 13.347849 4.219156 11.126550 32 H 4.767296 4.221140 4.829877 5.677535 5.908267 33 H 3.238136 3.781269 6.088227 4.663603 3.880105 34 H 2.642262 4.407046 5.187303 5.938898 4.126775 35 H 6.316351 4.846946 5.700845 4.826871 6.494388 36 H 5.972326 5.788621 4.296141 6.344579 6.424867 37 H 6.863768 4.692654 5.909355 5.329422 7.510092 38 H 3.744353 5.590720 5.039705 5.600782 3.221235 39 H 4.667693 7.183082 3.362910 7.319402 4.212408 40 H 4.590469 8.503285 2.156440 9.960130 5.817966 41 H 5.634732 9.354095 2.137071 9.741055 5.273031 42 H 1.077113 6.822933 4.896177 8.239804 3.143660 43 H 7.510839 1.076284 9.768627 2.937797 8.441412 44 H 3.128142 8.504650 5.726858 8.733901 1.077067 45 H 8.999049 2.718873 11.276372 2.156666 9.516253 46 H 7.570028 4.027604 8.793647 2.139527 7.359052 47 H 10.825990 5.055028 13.115505 3.397024 10.980404 48 H 9.690995 5.882260 11.071101 3.398115 9.190987 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798887 6.118555 8.060098 7.492984 8.367612 33 H 5.703035 5.019605 6.813387 6.250759 7.054017 34 H 6.926568 6.458930 8.164622 7.770937 8.541779 35 H 6.179490 4.576000 7.105044 5.757864 6.928362 36 H 7.654755 6.269171 8.695750 7.498860 8.631322 37 H 6.517846 5.458027 7.591127 6.698817 7.673534 38 H 6.893542 5.307909 7.760129 6.386417 7.542547 39 H 8.694931 6.927785 9.576782 7.998601 9.270932 40 H 11.122731 10.214134 12.353510 11.538817 12.548573 41 H 11.112802 9.389706 12.037531 10.459817 11.744343 42 H 9.189164 8.640758 10.351868 9.866972 10.664756 43 H 2.907818 4.307816 4.240811 5.305470 5.281128 44 H 9.823846 8.506272 10.604113 9.391133 10.408784 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372392 3.318447 0.000000 34 H 9.911855 2.561014 1.772582 0.000000 35 H 8.163810 3.051389 4.246990 4.686942 0.000000 36 H 9.900557 2.502253 4.720188 4.512600 1.770709 37 H 8.970828 2.478026 4.895067 4.821553 1.768282 38 H 8.715582 4.021781 2.545518 3.482429 3.454948 39 H 10.417549 4.279219 4.488034 4.651782 3.449029 40 H 13.901903 4.516217 6.118420 4.701563 6.455068 41 H 12.882423 5.766750 6.551514 6.203973 5.486521 42 H 11.966196 4.685984 3.630047 2.540458 6.708435 43 H 6.613988 5.154434 4.596487 5.166904 5.905077 44 H 11.435244 6.842523 4.767329 5.174757 7.103102 45 H 4.570224 6.834378 5.857722 6.893431 6.666077 46 H 4.584428 5.546680 4.583428 6.002971 3.685508 47 H 2.667837 8.937479 7.673694 8.976864 8.132732 48 H 2.667356 8.015640 6.771197 8.334089 5.953150 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935825 4.793014 0.000000 39 H 3.063019 4.609917 2.380271 0.000000 40 H 4.976342 6.180873 5.966167 4.938723 0.000000 41 H 4.437157 6.202117 4.704956 2.493162 4.286208 42 H 6.206786 6.988930 4.556947 5.337472 4.234663 43 H 6.830252 5.665619 6.565833 8.234528 9.341555 44 H 7.102227 8.264602 3.738048 4.568017 6.585550 45 H 7.990459 6.771024 7.381299 9.192134 11.158465 46 H 5.410908 4.801477 4.454218 5.926757 9.462295 47 H 9.691130 8.522475 8.767272 10.625003 13.251748 48 H 7.718605 7.074482 6.512886 7.983332 11.879011 41 42 43 44 45 41 H 0.000000 42 H 6.127760 0.000000 43 H 10.392975 7.469428 0.000000 44 H 5.467083 4.156406 9.292238 0.000000 45 H 11.550015 9.156977 2.243608 10.206058 0.000000 46 H 8.379825 8.124985 4.776835 7.802328 4.282164 47 H 13.082070 11.137134 4.688178 11.499408 2.448148 48 H 10.403713 10.326819 6.323737 9.446177 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901104 0.0620181 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3309106793 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2910952037 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1891. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3390 3102. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 247. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3633 238. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000647 -0.000003257 -0.000002042 2 9 0.000000401 -0.000003317 -0.000000809 3 9 0.000000093 0.000000044 -0.000000538 4 8 -0.000000244 0.000001394 0.000000641 5 7 -0.000000441 -0.000001663 0.000002820 6 7 0.000000303 0.000000141 -0.000001394 7 7 -0.000000917 -0.000000273 0.000004124 8 7 -0.000001054 -0.000002025 0.000005014 9 7 -0.000000395 0.000004778 0.000000375 10 6 -0.000000026 -0.000000285 0.000000066 11 6 0.000000434 -0.000000588 -0.000001843 12 6 -0.000000211 -0.000001740 0.000001343 13 6 0.000000044 -0.000000219 -0.000000145 14 6 0.000000587 0.000001019 -0.000003087 15 6 0.000000366 -0.000001076 -0.000001702 16 6 0.000000253 -0.000001699 -0.000000630 17 6 -0.000000093 0.000001413 0.000000215 18 6 0.000000406 -0.000000674 -0.000001319 19 6 0.000000246 -0.000001674 -0.000000705 20 6 -0.000000127 0.000001522 0.000000016 21 6 -0.000000437 -0.000003007 0.000003661 22 6 0.000000519 -0.000002483 -0.000001682 23 6 0.000000117 -0.000000029 -0.000000371 24 6 0.000000130 0.000000469 -0.000000989 25 6 -0.000000978 -0.000000555 0.000005146 26 6 0.000000226 -0.000000232 -0.000001046 27 6 -0.000000036 0.000002312 -0.000000539 28 6 0.000000113 0.000000867 -0.000000680 29 6 -0.000000192 0.000003440 -0.000000247 30 6 -0.000000139 0.000002698 -0.000000225 31 6 -0.000000253 0.000003852 0.000000069 32 1 0.000000639 -0.000001801 -0.000002386 33 1 -0.000000268 -0.000001639 0.000001651 34 1 0.000000056 -0.000003147 0.000000774 35 1 0.000000406 0.000002195 -0.000002590 36 1 0.000000594 0.000001340 -0.000003184 37 1 0.000000896 0.000000719 -0.000004421 38 1 -0.000000483 0.000001431 0.000001882 39 1 -0.000000280 0.000002612 0.000000464 40 1 0.000000410 -0.000002884 -0.000001020 41 1 -0.000000236 0.000002786 0.000000230 42 1 -0.000000408 -0.000004187 0.000003117 43 1 0.000000584 -0.000003422 -0.000001682 44 1 -0.000001367 0.000000462 0.000006203 45 1 0.000000399 -0.000001657 -0.000001328 46 1 -0.000000072 0.000002871 -0.000000556 47 1 0.000000125 0.000000303 -0.000000720 48 1 -0.000000335 0.000004863 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006203 RMS 0.000001818 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 0.000000030 Search for a local minimum. Step number 176 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= -9.09D-13 DEPred=-3.12D-11 R= 2.91D-02 Trust test= 2.91D-02 RLast= 7.94D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-1.62335855D-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: 0.69120 0.30880 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000773 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 -0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 -0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 -0.00000 0.00000 2.65791 R6 1.83609 -0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 -0.00000 -0.00000 0.00000 -0.00000 2.53000 R10 2.44779 0.00000 -0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 -0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 -0.00000 -0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 0.00000 -0.00000 0.00000 0.00000 2.55516 R15 2.19130 0.00000 -0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 -0.00000 -0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 -0.00000 0.00000 0.00000 2.91671 R18 2.88452 -0.00000 -0.00000 0.00000 -0.00000 2.88452 R19 2.88375 0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83492 -0.00000 -0.00000 0.00000 -0.00000 2.83492 R21 2.06056 -0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 -0.00000 -0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 -0.00000 0.00000 -0.00000 0.00000 2.05124 R24 2.62685 -0.00000 -0.00000 0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 0.00000 0.00000 -0.00000 0.00000 2.05687 R29 2.60849 -0.00000 0.00000 -0.00000 0.00000 2.60849 R30 2.62328 0.00000 -0.00000 0.00000 0.00000 2.62328 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 -0.00000 -0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 -0.00000 -0.00000 0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 -0.00000 0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 -0.00000 0.00000 0.00000 2.03880 R36 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 0.00000 -0.00000 0.00000 0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 0.00000 2.03388 R40 2.64398 0.00000 -0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 -0.00000 0.00000 -0.00000 2.64324 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 0.00000 0.00000 -0.00000 0.00000 2.61161 R46 2.04011 0.00000 0.00000 -0.00000 0.00000 2.04011 R47 2.64378 -0.00000 -0.00000 0.00000 0.00000 2.64378 R48 2.04131 -0.00000 -0.00000 0.00000 0.00000 2.04131 R49 2.64145 0.00000 -0.00000 0.00000 0.00000 2.64145 R50 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R51 2.69599 0.00000 -0.00000 0.00000 0.00000 2.69599 A1 1.56033 0.00000 -0.00000 0.00000 0.00000 1.56033 A2 1.86440 0.00000 0.00000 -0.00000 0.00000 1.86440 A3 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A4 1.91285 0.00000 -0.00000 0.00000 0.00000 1.91285 A5 2.26836 0.00000 0.00000 -0.00000 -0.00000 2.26836 A6 1.95327 0.00000 0.00000 0.00000 0.00000 1.95327 A7 1.79047 0.00000 0.00000 -0.00000 0.00000 1.79047 A8 1.79172 -0.00000 0.00000 -0.00000 -0.00000 1.79172 A9 1.87203 -0.00000 0.00000 -0.00000 -0.00000 1.87203 A10 1.89699 -0.00000 -0.00000 0.00000 0.00000 1.89699 A11 1.92939 0.00000 -0.00000 0.00000 -0.00000 1.92939 A12 1.92145 0.00000 -0.00000 -0.00000 -0.00000 1.92145 A13 1.91219 -0.00000 0.00000 -0.00000 -0.00000 1.91219 A14 1.93088 0.00000 0.00000 0.00000 0.00000 1.93088 A15 1.93906 -0.00000 0.00000 0.00000 0.00000 1.93906 A16 1.94826 0.00000 -0.00000 0.00000 -0.00000 1.94826 A17 1.85396 0.00000 0.00000 -0.00000 0.00000 1.85396 A18 1.92373 -0.00000 0.00000 -0.00000 -0.00000 1.92373 A19 1.91261 0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.88394 -0.00000 -0.00000 0.00000 0.00000 1.88394 A21 1.92835 -0.00000 -0.00000 0.00000 0.00000 1.92835 A22 1.90162 0.00000 -0.00000 0.00000 -0.00000 1.90162 A23 1.88101 0.00000 0.00000 -0.00000 0.00000 1.88101 A24 1.89125 0.00000 -0.00000 -0.00000 -0.00000 1.89125 A25 1.95427 0.00000 0.00000 -0.00000 0.00000 1.95427 A26 1.90673 -0.00000 0.00000 -0.00000 -0.00000 1.90673 A27 2.13819 -0.00000 -0.00000 0.00000 0.00000 2.13819 A28 2.11118 0.00000 0.00000 -0.00000 0.00000 2.11118 A29 2.03382 -0.00000 0.00000 -0.00000 -0.00000 2.03382 A30 1.91725 0.00000 -0.00000 0.00000 -0.00000 1.91725 A31 1.93000 0.00000 0.00000 -0.00000 0.00000 1.93000 A32 1.92164 0.00000 0.00000 -0.00000 -0.00000 1.92164 A33 1.90154 -0.00000 -0.00000 0.00000 0.00000 1.90154 A34 1.89801 -0.00000 -0.00000 0.00000 -0.00000 1.89801 A35 1.89487 -0.00000 -0.00000 0.00000 -0.00000 1.89487 A36 1.98688 -0.00000 0.00000 -0.00000 -0.00000 1.98688 A37 2.11701 0.00000 0.00000 0.00000 0.00000 2.11701 A38 2.17928 0.00000 -0.00000 -0.00000 -0.00000 2.17928 A39 2.07532 -0.00000 -0.00000 -0.00000 -0.00000 2.07532 A40 2.04815 -0.00000 -0.00000 0.00000 0.00000 2.04815 A41 2.15969 0.00000 0.00000 -0.00000 0.00000 2.15969 A42 2.12927 0.00000 -0.00000 0.00000 0.00000 2.12927 A43 2.06007 0.00000 0.00000 0.00000 0.00000 2.06007 A44 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A45 2.00006 -0.00000 0.00000 0.00000 0.00000 2.00006 A46 2.07577 -0.00000 -0.00000 0.00000 -0.00000 2.07577 A47 2.20735 0.00000 0.00000 -0.00000 0.00000 2.20735 A48 2.04396 -0.00000 -0.00000 0.00000 -0.00000 2.04396 A49 2.11342 0.00000 -0.00000 0.00000 0.00000 2.11342 A50 2.12580 0.00000 0.00000 -0.00000 -0.00000 2.12580 A51 2.06677 -0.00000 0.00000 -0.00000 -0.00000 2.06677 A52 2.12228 0.00000 0.00000 -0.00000 -0.00000 2.12228 A53 2.09413 0.00000 -0.00000 0.00000 0.00000 2.09413 A54 1.92590 -0.00000 0.00000 -0.00000 0.00000 1.92590 A55 2.14138 0.00000 0.00000 -0.00000 -0.00000 2.14138 A56 2.21589 -0.00000 -0.00000 0.00000 0.00000 2.21589 A57 1.92422 0.00000 -0.00000 -0.00000 -0.00000 1.92422 A58 2.10740 -0.00000 0.00000 -0.00000 0.00000 2.10740 A59 2.25156 -0.00000 -0.00000 0.00000 -0.00000 2.25156 A60 2.06724 0.00000 0.00000 -0.00000 0.00000 2.06724 A61 2.08310 0.00000 -0.00000 0.00000 -0.00000 2.08310 A62 2.13285 -0.00000 0.00000 -0.00000 -0.00000 2.13285 A63 2.12396 0.00000 0.00000 0.00000 0.00000 2.12396 A64 2.08457 0.00000 -0.00000 -0.00000 -0.00000 2.08457 A65 2.07466 -0.00000 0.00000 0.00000 0.00000 2.07466 A66 2.00363 -0.00000 -0.00000 0.00000 0.00000 2.00363 A67 2.12317 0.00000 0.00000 -0.00000 0.00000 2.12317 A68 2.15637 -0.00000 -0.00000 0.00000 -0.00000 2.15637 A69 2.10857 0.00000 -0.00000 0.00000 -0.00000 2.10857 A70 2.09974 -0.00000 -0.00000 0.00000 -0.00000 2.09974 A71 2.07486 -0.00000 0.00000 -0.00000 0.00000 2.07486 A72 2.10908 0.00000 -0.00000 0.00000 -0.00000 2.10908 A73 2.07370 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.495155D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563774 2.599346 2 9 0 -3.557639 -0.956625 1.729430 3 9 0 -6.923133 -0.957274 -1.513397 4 8 0 -0.782905 0.324092 -1.209763 5 7 0 -2.191445 1.985873 0.816346 6 7 0 1.565467 -1.040962 0.233165 7 7 0 -1.983730 2.729472 -0.291357 8 7 0 -3.807502 3.454271 0.812071 9 7 0 8.668238 0.759153 -1.745502 10 6 0 -1.504158 -0.181153 -0.113051 11 6 0 -0.862871 -1.542496 0.272652 12 6 0 -1.381599 0.814053 1.060323 13 6 0 -2.968663 -0.393863 -0.487144 14 6 0 -0.774669 -2.470209 -0.935773 15 6 0 0.493708 -1.360425 0.886706 16 6 0 -3.929640 -0.773783 0.442631 17 6 0 -3.407238 -0.212304 -1.795935 18 6 0 2.658687 -0.932242 1.061395 19 6 0 -5.260512 -0.969856 0.133252 20 6 0 -4.733915 -0.398498 -2.159668 21 6 0 -3.287264 2.421189 1.450471 22 6 0 2.399401 -1.179313 2.382287 23 6 0 -5.637028 -0.774494 -1.183371 24 6 0 3.956221 -0.572928 0.480102 25 6 0 -2.977921 3.597058 -0.246070 26 6 0 5.120885 -0.526486 1.254036 27 6 0 4.038283 -0.268082 -0.882548 28 6 0 6.333159 -0.183559 0.688091 29 6 0 5.245839 0.075458 -1.460244 30 6 0 6.401979 0.119877 -0.675900 31 6 0 7.652167 0.472717 -1.265719 32 1 0 -1.515927 -1.984389 1.025791 33 1 0 -0.339406 1.116155 1.146257 34 1 0 -1.705982 0.376725 1.999347 35 1 0 -0.102077 -2.047183 -1.677552 36 1 0 -1.756506 -2.606810 -1.385845 37 1 0 -0.393718 -3.443802 -0.632937 38 1 0 -1.027712 1.260003 -1.300212 39 1 0 -2.679613 0.076303 -2.539471 40 1 0 -5.971671 -1.260272 0.890820 41 1 0 -5.066804 -0.256780 -3.176833 42 1 0 -3.654538 1.967359 2.355634 43 1 0 3.074137 -1.158216 3.220543 44 1 0 -3.100057 4.356496 -1.000001 45 1 0 5.085376 -0.764313 2.307556 46 1 0 3.139046 -0.304004 -1.478846 47 1 0 7.227469 -0.151332 1.293100 48 1 0 5.300248 0.309988 -2.513431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433554 0.000000 3 F 8.724414 4.673594 0.000000 4 O 4.518224 4.240075 6.279848 0.000000 5 N 4.941082 3.370238 6.039759 2.975000 0.000000 6 N 2.557699 5.337803 8.666823 3.075755 4.859652 7 N 5.851983 4.488661 6.283564 2.841004 1.350219 8 N 7.008550 4.512203 5.880194 4.799377 2.183541 9 N 9.328327 12.825409 15.687283 9.476307 11.225000 10 C 3.786427 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118850 6.345016 2.384973 3.809213 12 C 3.543181 2.884121 6.361622 2.398289 1.445177 13 C 4.970132 2.361524 4.124132 2.411467 2.822463 14 C 3.954056 4.139948 6.358163 2.807713 4.993380 15 C 1.743189 4.157722 7.805931 2.976999 4.291003 16 C 5.210342 1.351913 3.580603 3.719902 3.282786 17 C 6.197074 3.606222 3.605042 2.741977 3.624107 18 C 2.533414 6.252165 9.921767 4.310579 5.665618 19 C 6.521204 2.334039 2.340068 4.850459 4.315336 20 C 7.351729 4.101246 2.350015 4.127340 4.583235 21 C 5.785858 3.400080 5.780837 4.212657 1.338818 22 C 1.710243 5.996844 10.106201 5.028929 5.791929 23 C 7.462530 3.583495 1.340296 4.976956 4.846704 24 C 3.971303 7.626673 11.067164 5.110735 6.667408 25 C 6.971841 4.997470 6.157333 4.056983 2.084033 26 C 4.692076 8.702172 12.365381 6.453568 7.744269 27 C 4.963276 8.061920 11.001164 4.868429 6.839303 28 C 6.063136 9.975464 13.460106 7.382271 8.797258 29 C 6.277400 9.420214 12.212831 6.039066 8.009104 30 C 6.748278 10.302352 13.394785 7.207585 8.919399 31 C 8.171021 11.690752 14.647375 8.436567 10.174543 32 H 2.788263 2.391652 6.061379 3.296074 4.032763 33 H 3.236362 3.872148 7.397184 2.524854 2.072510 34 H 3.184852 2.297675 6.429431 3.339645 2.055364 35 H 4.387105 4.973706 6.909534 2.511035 5.181750 36 H 4.820566 3.958804 5.425060 3.093394 5.111904 37 H 3.909436 4.666607 7.042108 3.831607 5.900306 38 H 5.131308 4.526887 6.302203 0.971618 2.522098 39 H 6.390607 4.478994 4.486488 2.329597 3.891822 40 H 6.939267 2.573523 2.603335 5.817727 4.983284 41 H 8.299053 5.180616 2.589144 4.749586 5.407649 42 H 5.648270 2.991855 5.848640 4.864017 2.123768 43 H 2.442404 6.800332 11.063272 6.058187 6.587247 44 H 7.925006 5.990695 6.566250 4.655478 3.121625 45 H 4.420937 8.664463 12.603222 6.927690 7.920818 46 H 4.892846 7.454162 10.083422 3.981031 6.239037 47 H 6.759889 10.823929 14.448720 8.405739 9.670103 48 H 7.098054 9.902945 12.329520 6.221294 8.367883 6 7 8 9 10 6 N 0.000000 7 N 5.204622 0.000000 8 N 7.029299 2.251451 0.000000 9 N 7.589789 10.929827 13.017255 0.000000 10 C 3.206515 2.955253 4.401994 10.345372 0.000000 11 C 2.479903 4.452430 5.824904 10.010623 1.553470 12 C 3.579172 2.420420 3.594076 10.434313 1.543458 13 C 4.636369 3.280799 4.147257 11.761393 1.526422 14 C 2.980839 5.377154 6.881315 10.012639 2.539450 15 C 1.295314 4.924712 6.456569 8.845568 2.526196 16 C 5.505584 4.074076 4.245921 12.878056 2.557919 17 C 5.434309 3.597801 4.517265 12.114594 2.540626 18 C 1.375832 6.065486 7.817625 6.845012 4.390073 19 C 6.827081 4.960103 4.705840 14.160836 3.846155 20 C 6.769094 4.564898 4.953110 13.458432 3.829779 21 C 6.084186 2.197318 1.321159 12.486418 3.520831 22 C 2.309396 6.452814 7.903248 7.752072 4.739284 23 C 7.345305 5.140043 5.021096 14.398218 4.310249 24 C 2.448620 6.839884 8.752368 5.378741 5.506457 25 C 6.510244 1.320293 1.352130 12.080357 4.057654 26 C 3.734684 7.966496 9.785595 4.820146 6.773433 27 C 2.820812 6.752739 8.847824 4.820413 5.596279 28 C 4.865489 8.866550 10.774144 3.501954 7.878158 29 C 4.202281 7.789528 9.926872 3.501660 6.887906 30 C 5.056263 8.790789 10.842774 2.586243 7.931862 31 C 6.448705 9.944487 12.022100 1.159586 9.251728 32 H 3.318629 4.916727 5.905592 10.905242 2.132782 33 H 3.019177 2.715387 4.195969 9.467174 2.150700 34 H 3.978896 3.295434 3.911176 11.036059 2.194125 35 H 2.728373 5.317761 7.084800 9.208613 2.809904 36 H 4.013549 5.452104 6.765657 10.960581 2.750908 37 H 3.219034 6.383895 7.831052 10.050954 3.485432 38 H 3.790813 2.022645 4.123564 9.719083 1.926988 39 H 5.191965 3.546487 4.890361 11.396069 2.708411 40 H 7.568953 5.763616 5.188135 15.011836 4.704352 41 H 7.498670 5.171945 5.591877 13.846740 4.699460 42 H 6.387748 3.221642 2.148695 13.043385 3.915947 43 H 3.348770 7.282141 8.627441 7.722168 5.747025 44 H 7.240191 2.096561 2.144317 12.328398 4.891199 45 H 4.095045 8.302599 9.955713 5.620065 7.044245 46 H 2.439311 6.070827 8.223592 5.636788 4.841470 47 H 5.828651 9.780375 11.619052 3.483949 8.844177 48 H 4.828814 7.990484 10.192968 3.483507 7.232080 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053865 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166209 3.065172 1.390071 3.838190 4.484123 17 C 3.538681 3.648950 1.392209 3.573294 4.871563 18 C 3.660040 4.401529 5.861304 4.259338 2.213818 19 C 4.436958 4.368954 2.443201 4.849399 5.816467 20 C 4.712738 4.803816 2.431764 4.633092 6.126479 21 C 4.793301 2.523224 3.432255 5.994420 5.377191 22 C 3.901907 4.474043 6.137318 4.769765 2.429245 23 C 5.049990 5.066193 2.783843 5.155510 6.497265 24 C 4.920036 5.545512 6.994401 5.290151 3.574140 25 C 5.581893 3.464106 3.998206 6.491667 6.157275 26 C 6.148230 6.642053 8.275874 6.582620 4.716053 27 C 5.194221 5.858403 7.019221 5.293081 4.109439 28 C 7.334994 7.787893 9.378128 7.641133 5.960171 29 C 6.552636 7.128935 8.285242 6.557592 5.491146 30 C 7.512741 8.005026 9.386612 7.634157 6.288139 31 C 8.884455 9.334662 10.684529 8.932034 7.696549 32 H 1.090399 2.801877 2.632335 2.152491 2.108864 33 H 2.847038 1.088493 3.444001 4.169689 2.625813 34 H 2.715828 1.085470 2.893234 4.193723 3.015676 35 H 2.153325 4.161707 3.516796 1.086999 2.720664 36 H 2.163783 4.222155 2.678456 1.088682 3.432408 37 H 2.157582 4.687469 3.994211 1.088447 2.727141 38 H 3.217930 2.428216 2.676498 3.756505 3.736840 39 H 3.718750 3.897132 2.125242 3.561655 4.885985 40 H 5.153797 5.039873 3.415774 5.639967 6.466156 41 H 5.587939 5.716722 3.414003 5.323912 6.974932 42 H 4.944825 2.859055 3.758613 6.230491 5.517231 43 H 4.933332 5.330102 7.130681 5.814602 3.485154 44 H 6.436051 4.443752 4.779769 7.212174 7.011276 45 H 6.334671 6.772636 8.533178 6.911541 4.843303 46 H 4.540588 5.304118 6.188348 4.506055 3.702657 47 H 8.272258 8.666153 10.353221 8.624342 6.853510 48 H 7.012701 7.594266 8.542606 6.864627 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619216 6.743745 0.000000 19 C 1.380356 2.780337 7.973492 0.000000 20 C 2.749484 1.388180 8.081504 2.420999 0.000000 21 C 3.411193 4.181966 6.837486 4.138594 4.803805 22 C 6.632004 7.218705 1.368586 7.986007 8.492540 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888507 7.715629 1.466494 9.231795 9.083903 25 C 4.525962 4.134929 7.348155 5.119649 4.765484 26 C 9.090189 9.062556 2.502832 10.451132 10.430094 27 C 8.093184 7.501545 2.474532 9.380402 8.865637 28 C 10.282686 10.052191 3.768504 11.633543 11.429613 29 C 9.409121 8.664366 3.750664 10.677796 10.015455 30 C 10.430344 9.878541 4.258801 11.741207 11.246263 31 C 11.773294 11.093278 5.685438 13.068107 12.448823 32 H 2.762544 3.831381 4.305309 3.980933 4.797671 33 H 4.117855 4.453413 3.632037 5.440120 5.703948 34 H 2.948166 4.200642 4.652256 4.234416 5.202572 35 H 4.557078 3.782180 4.045583 5.572172 4.940094 36 H 3.380210 2.937133 5.318561 4.155158 3.786874 37 H 4.559450 4.569075 4.300682 5.512997 5.517436 38 H 3.949047 2.841756 4.896189 4.994366 4.150330 39 H 3.343374 1.079620 6.517734 3.859914 2.142392 40 H 2.146494 3.859172 8.638274 1.078888 3.402966 41 H 3.828962 2.159402 8.837536 3.391557 1.079593 42 H 3.353970 4.695488 7.066792 4.018129 5.210593 43 H 7.544367 8.250335 2.210335 8.890064 9.512599 44 H 5.393437 4.647774 8.085990 5.858485 5.159873 45 H 9.205897 9.448167 2.733119 10.573895 10.793906 46 H 7.340237 6.554600 2.660498 8.578741 7.902909 47 H 11.206776 11.074423 4.640827 12.568409 12.452205 48 H 9.752111 8.752593 4.615231 10.962325 10.065363 21 22 23 24 25 21 C 0.000000 22 C 6.794855 0.000000 23 C 4.761397 8.801249 0.000000 24 C 7.897748 2.531738 9.738491 0.000000 25 C 2.087250 7.657518 5.201908 8.123943 0.000000 26 C 8.912034 3.017550 11.033365 1.399133 9.211113 27 C 8.144863 3.765027 9.693224 1.398743 8.035642 28 C 9.995922 4.397303 12.130001 2.417581 10.092667 29 C 9.316038 4.943855 10.919518 2.418359 9.028074 30 C 10.183267 5.202022 12.082844 2.792499 10.012895 31 C 11.438766 6.605202 13.347846 4.219156 11.126543 32 H 4.767296 4.221140 4.829877 5.677535 5.908267 33 H 3.238136 3.781271 6.088227 4.663602 3.880105 34 H 2.642262 4.407048 5.187303 5.938897 4.126775 35 H 6.316351 4.846945 5.700845 4.826871 6.494388 36 H 5.972327 5.788620 4.296141 6.344579 6.424868 37 H 6.863768 4.692653 5.909355 5.329423 7.510092 38 H 3.744354 5.590721 5.039705 5.600781 3.221235 39 H 4.667694 7.183082 3.362910 7.319401 4.212409 40 H 4.590470 8.503286 2.156440 9.960129 5.817965 41 H 5.634734 9.354095 2.137071 9.741053 5.273032 42 H 1.077113 6.822934 4.896179 8.239802 3.143660 43 H 7.510840 1.076284 9.768628 2.937797 8.441413 44 H 3.128142 8.504651 5.726858 8.733899 1.077067 45 H 8.999062 2.718874 11.276374 2.156665 9.516267 46 H 7.570009 4.027603 8.793642 2.139527 7.359029 47 H 10.825998 5.055029 13.115507 3.397024 10.980413 48 H 9.690977 5.882260 11.071095 3.398115 9.190965 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447010 2.446644 1.426657 32 H 6.798886 6.118555 8.060097 7.492985 8.367611 33 H 5.703040 5.019594 6.813391 6.250749 7.054013 34 H 6.926572 6.458922 8.164624 7.770930 8.541777 35 H 6.179487 4.576004 7.105041 5.757867 6.928362 36 H 7.654752 6.269174 8.695747 7.498862 8.631322 37 H 6.517841 5.458034 7.591124 6.698823 7.673536 38 H 6.893546 5.307899 7.760131 6.386407 7.542543 39 H 8.694931 6.927780 9.576781 7.998595 9.270929 40 H 11.122732 10.214131 12.353511 11.538813 12.548571 41 H 11.112802 9.389701 12.037531 10.459812 11.744340 42 H 9.189170 8.640748 10.351871 9.866961 10.664752 43 H 2.907818 4.307815 4.240812 5.305469 5.281128 44 H 9.823853 8.506257 10.604117 9.391117 10.408778 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372388 3.318447 0.000000 34 H 9.911852 2.561014 1.772582 0.000000 35 H 8.163810 3.051389 4.246990 4.686942 0.000000 36 H 9.900557 2.502253 4.720188 4.512600 1.770709 37 H 8.970830 2.478026 4.895067 4.821553 1.768282 38 H 8.715578 4.021781 2.545519 3.482430 3.454948 39 H 10.417546 4.279219 4.488034 4.651782 3.449028 40 H 13.901902 4.516217 6.118420 4.701563 6.455068 41 H 12.882420 5.766750 6.551515 6.203974 5.486520 42 H 11.966191 4.685985 3.630047 2.540458 6.708436 43 H 6.613988 5.154434 4.596488 5.166905 5.905076 44 H 11.435237 6.842523 4.767329 5.174756 7.103102 45 H 4.570224 6.834377 5.857733 6.893440 6.666071 46 H 4.584428 5.546681 4.583410 6.002959 3.685516 47 H 2.667837 8.937479 7.673701 8.976869 8.132728 48 H 2.667356 8.015640 6.771183 8.334079 5.953155 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935825 4.793014 0.000000 39 H 3.063018 4.609917 2.380271 0.000000 40 H 4.976343 6.180873 5.966167 4.938723 0.000000 41 H 4.437156 6.202116 4.704956 2.493162 4.286208 42 H 6.206787 6.988931 4.556948 5.337473 4.234665 43 H 6.830252 5.665618 6.565834 8.234528 9.341556 44 H 7.102228 8.264602 3.738048 4.568018 6.585549 45 H 7.990454 6.771014 7.381307 9.192137 11.158468 46 H 5.410914 4.801491 4.454200 5.926749 9.462290 47 H 9.691126 8.522469 8.767277 10.625004 13.251750 48 H 7.718609 7.074492 6.512872 7.983324 11.879006 41 42 43 44 45 41 H 0.000000 42 H 6.127762 0.000000 43 H 10.392975 7.469428 0.000000 44 H 5.467084 4.156406 9.292239 0.000000 45 H 11.550017 9.156989 2.243610 10.206073 0.000000 46 H 8.379819 8.124968 4.776834 7.802305 4.282164 47 H 13.082071 11.137141 4.688179 11.499418 2.448148 48 H 10.403706 10.326803 6.323736 9.446153 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901102 0.0620182 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3309797890 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2911643140 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1127. Iteration 1 A*A^-1 deviation from orthogonality is 3.49D-15 for 1347 247. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1127. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 808 239. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000643 -0.000003250 -0.000002022 2 9 0.000000401 -0.000003325 -0.000000817 3 9 0.000000113 0.000000046 -0.000000531 4 8 -0.000000231 0.000001391 0.000000629 5 7 -0.000000497 -0.000001736 0.000002952 6 7 0.000000279 0.000000105 -0.000001399 7 7 -0.000000826 -0.000000171 0.000003959 8 7 -0.000000920 -0.000002150 0.000005042 9 7 -0.000000345 0.000004786 0.000000352 10 6 0.000000014 -0.000000285 0.000000026 11 6 0.000000438 -0.000000608 -0.000001839 12 6 -0.000000166 -0.000001804 0.000001333 13 6 0.000000050 -0.000000193 -0.000000131 14 6 0.000000590 0.000001016 -0.000003087 15 6 0.000000434 -0.000001041 -0.000001723 16 6 0.000000221 -0.000001701 -0.000000558 17 6 -0.000000127 0.000001419 0.000000146 18 6 0.000000325 -0.000000642 -0.000001329 19 6 0.000000253 -0.000001677 -0.000000702 20 6 -0.000000111 0.000001525 0.000000023 21 6 -0.000000592 -0.000002875 0.000003647 22 6 0.000000516 -0.000002518 -0.000001644 23 6 0.000000092 -0.000000030 -0.000000397 24 6 0.000000163 0.000000473 -0.000000994 25 6 -0.000001095 -0.000000526 0.000005189 26 6 0.000000281 -0.000000208 -0.000001029 27 6 -0.000000004 0.000002320 -0.000000616 28 6 0.000000107 0.000000908 -0.000000795 29 6 -0.000000070 0.000003424 -0.000000168 30 6 -0.000000057 0.000002721 -0.000000298 31 6 -0.000000509 0.000003788 0.000000194 32 1 0.000000627 -0.000001805 -0.000002375 33 1 -0.000000240 -0.000001631 0.000001648 34 1 0.000000042 -0.000003155 0.000000781 35 1 0.000000405 0.000002200 -0.000002586 36 1 0.000000588 0.000001340 -0.000003185 37 1 0.000000893 0.000000725 -0.000004420 38 1 -0.000000501 0.000001429 0.000001907 39 1 -0.000000272 0.000002617 0.000000471 40 1 0.000000412 -0.000002886 -0.000001019 41 1 -0.000000236 0.000002788 0.000000238 42 1 -0.000000383 -0.000004183 0.000003081 43 1 0.000000590 -0.000003423 -0.000001679 44 1 -0.000001349 0.000000441 0.000006213 45 1 0.000000385 -0.000001635 -0.000001315 46 1 -0.000000080 0.000002843 -0.000000553 47 1 0.000000101 0.000000325 -0.000000712 48 1 -0.000000349 0.000004827 0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006213 RMS 0.000001817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000021 Search for a local minimum. Step number 177 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= 3.91D-11 DEPred=-4.50D-12 R=-8.70D+00 Trust test=-8.70D+00 RLast= 2.49D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-4.93486579D-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= 1.41320465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001710 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 -0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 -0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 -0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 -0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 -0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 -0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 -0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 -0.00000 0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 -0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 -0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 0.00000 0.00000 0.00000 0.00000 1.56033 A2 1.86440 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.852348D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563772 2.599342 2 9 0 -3.557639 -0.956633 1.729428 3 9 0 -6.923133 -0.957272 -1.513399 4 8 0 -0.782906 0.324098 -1.209761 5 7 0 -2.191448 1.985872 0.816354 6 7 0 1.565468 -1.040962 0.233161 7 7 0 -1.983733 2.729474 -0.291347 8 7 0 -3.807508 3.454266 0.812082 9 7 0 8.668244 0.759141 -1.745502 10 6 0 -1.504159 -0.181151 -0.113051 11 6 0 -0.862870 -1.542494 0.272647 12 6 0 -1.381601 0.814051 1.060327 13 6 0 -2.968663 -0.393861 -0.487144 14 6 0 -0.774668 -2.470203 -0.935781 15 6 0 0.493709 -1.360424 0.886701 16 6 0 -3.929640 -0.773786 0.442629 17 6 0 -3.407239 -0.212297 -1.795934 18 6 0 2.658688 -0.932241 1.061392 19 6 0 -5.260512 -0.969859 0.133249 20 6 0 -4.733917 -0.398490 -2.159668 21 6 0 -3.287269 2.421183 1.450478 22 6 0 2.399401 -1.179311 2.382284 23 6 0 -5.637028 -0.774492 -1.183372 24 6 0 3.956223 -0.572928 0.480100 25 6 0 -2.977926 3.597059 -0.246058 26 6 0 5.120881 -0.526456 1.254042 27 6 0 4.038293 -0.268114 -0.882557 28 6 0 6.333155 -0.183533 0.688097 29 6 0 5.245850 0.075422 -1.460252 30 6 0 6.401983 0.119870 -0.675901 31 6 0 7.652172 0.472707 -1.265719 32 1 0 -1.515925 -1.984391 1.025785 33 1 0 -0.339409 1.116154 1.146262 34 1 0 -1.705984 0.376720 1.999349 35 1 0 -0.102075 -2.047174 -1.677558 36 1 0 -1.756504 -2.606803 -1.385853 37 1 0 -0.393717 -3.443797 -0.632948 38 1 0 -1.027714 1.260010 -1.300206 39 1 0 -2.679615 0.076316 -2.539470 40 1 0 -5.971671 -1.260280 0.890817 41 1 0 -5.066806 -0.256768 -3.176832 42 1 0 -3.654544 1.967349 2.355639 43 1 0 3.074137 -1.158216 3.220540 44 1 0 -3.100061 4.356500 -0.999986 45 1 0 5.085366 -0.764255 2.307567 46 1 0 3.139060 -0.304059 -1.478861 47 1 0 7.227461 -0.151282 1.293112 48 1 0 5.300264 0.309926 -2.513444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433552 0.000000 3 F 8.724413 4.673594 0.000000 4 O 4.518222 4.240076 6.279848 0.000000 5 N 4.941078 3.370240 6.039759 2.975000 0.000000 6 N 2.557699 5.337804 8.666824 3.075756 4.859656 7 N 5.851978 4.488663 6.283565 2.841004 1.350219 8 N 7.008546 4.512205 5.880191 4.799377 2.183541 9 N 9.328327 12.825413 15.687288 9.476314 11.225012 10 C 3.786425 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118849 6.345017 2.384973 3.809213 12 C 3.543177 2.884122 6.361622 2.398289 1.445177 13 C 4.970130 2.361524 4.124132 2.411467 2.822463 14 C 3.954058 4.139947 6.358163 2.807713 4.993380 15 C 1.743189 4.157722 7.805931 2.976998 4.291004 16 C 5.210340 1.351913 3.580603 3.719902 3.282788 17 C 6.197073 3.606222 3.605042 2.741978 3.624106 18 C 2.533414 6.252166 9.921767 4.310579 5.665619 19 C 6.521203 2.334039 2.340068 4.850459 4.315337 20 C 7.351728 4.101246 2.350015 4.127340 4.583234 21 C 5.785855 3.400082 5.780834 4.212656 1.338818 22 C 1.710243 5.996843 10.106200 5.028927 5.791926 23 C 7.462529 3.583495 1.340296 4.976956 4.846704 24 C 3.971304 7.626675 11.067166 5.110737 6.667412 25 C 6.971837 4.997472 6.157333 4.056983 2.084033 26 C 4.692076 8.702169 12.365379 6.453563 7.744257 27 C 4.963277 8.061929 11.001171 4.868443 6.839329 28 C 6.063136 9.975463 13.460106 7.382268 8.797251 29 C 6.277401 9.420223 12.212839 6.039080 8.009129 30 C 6.748278 10.302356 13.394789 7.207590 8.919408 31 C 8.171021 11.690756 14.647379 8.436573 10.174554 32 H 2.788264 2.391651 6.061380 3.296074 4.032763 33 H 3.236357 3.872148 7.397184 2.524854 2.072510 34 H 3.184849 2.297676 6.429431 3.339645 2.055364 35 H 4.387106 4.973706 6.909535 2.511035 5.181750 36 H 4.820567 3.958803 5.425060 3.093393 5.111903 37 H 3.909439 4.666605 7.042108 3.831607 5.900306 38 H 5.131305 4.526887 6.302203 0.971618 2.522098 39 H 6.390606 4.478995 4.486488 2.329597 3.891820 40 H 6.939266 2.573523 2.603334 5.817728 4.983285 41 H 8.299052 5.180616 2.589144 4.749586 5.407647 42 H 5.648267 2.991856 5.848635 4.864016 2.123768 43 H 2.442403 6.800331 11.063271 6.058185 6.587244 44 H 7.925001 5.990697 6.566250 4.655478 3.121625 45 H 4.420936 8.664455 12.603218 6.927679 7.920791 46 H 4.892848 7.454176 10.083433 3.981057 6.239079 47 H 6.759888 10.823924 14.448718 8.405733 9.670086 48 H 7.098055 9.902958 12.329530 6.221314 8.367921 6 7 8 9 10 6 N 0.000000 7 N 5.204625 0.000000 8 N 7.029303 2.251452 0.000000 9 N 7.589789 10.929840 13.017270 0.000000 10 C 3.206517 2.955253 4.401993 10.345377 0.000000 11 C 2.479903 4.452431 5.824903 10.010624 1.553471 12 C 3.579175 2.420419 3.594076 10.434322 1.543458 13 C 4.636370 3.280800 4.147255 11.761398 1.526422 14 C 2.980837 5.377154 6.881314 10.012636 2.539450 15 C 1.295314 4.924712 6.456569 8.845568 2.526196 16 C 5.505585 4.074078 4.245920 12.878061 2.557920 17 C 5.434311 3.597801 4.517261 12.114600 2.540626 18 C 1.375833 6.065487 7.817627 6.845012 4.390074 19 C 6.827082 4.960104 4.705839 14.160840 3.846156 20 C 6.769095 4.564898 4.953106 13.458438 3.829779 21 C 6.084190 2.197318 1.321159 12.486431 3.520830 22 C 2.309396 6.452811 7.903246 7.752071 4.739283 23 C 7.345306 5.140044 5.021093 14.398223 4.310249 24 C 2.448621 6.839888 8.752373 5.378741 5.506459 25 C 6.510247 1.320293 1.352130 12.080372 4.057653 26 C 3.734685 7.966483 9.785582 4.820146 6.773429 27 C 2.820812 6.752767 8.847853 4.820413 5.596291 28 C 4.865490 8.866541 10.774136 3.501954 7.878156 29 C 4.202282 7.789557 9.926902 3.501660 6.887917 30 C 5.056264 8.790799 10.842786 2.586243 7.931866 31 C 6.448705 9.944499 12.022114 1.159586 9.251734 32 H 3.318629 4.916727 5.905592 10.905242 2.132783 33 H 3.019181 2.715387 4.195970 9.467183 2.150701 34 H 3.978899 3.295434 3.911176 11.036066 2.194125 35 H 2.728372 5.317762 7.084800 9.208611 2.809905 36 H 4.013548 5.452103 6.765655 10.960579 2.750907 37 H 3.219032 6.383895 7.831051 10.050950 3.485432 38 H 3.790815 2.022646 4.123564 9.719092 1.926988 39 H 5.191967 3.546485 4.890357 11.396076 2.708411 40 H 7.568954 5.763619 5.188135 15.011840 4.704352 41 H 7.498671 5.171944 5.591872 13.846746 4.699460 42 H 6.387751 3.221642 2.148695 13.043398 3.915946 43 H 3.348770 7.282138 8.627439 7.722167 5.747024 44 H 7.240194 2.096561 2.144317 12.328414 4.891199 45 H 4.095047 8.302570 9.955682 5.620064 7.044235 46 H 2.439311 6.070875 8.223639 5.636787 4.841490 47 H 5.828652 9.780355 11.619032 3.483949 8.844172 48 H 4.828814 7.990528 10.193013 3.483507 7.232096 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053865 0.000000 15 C 1.500173 2.876678 3.848340 2.482304 0.000000 16 C 3.166209 3.065172 1.390071 3.838189 4.484123 17 C 3.538682 3.648949 1.392209 3.573295 4.871563 18 C 3.660041 4.401530 5.861305 4.259338 2.213818 19 C 4.436958 4.368954 2.443201 4.849398 5.816467 20 C 4.712738 4.803816 2.431764 4.633093 6.126480 21 C 4.793301 2.523224 3.432253 5.994419 5.377192 22 C 3.901907 4.474041 6.137317 4.769766 2.429245 23 C 5.049990 5.066193 2.783843 5.155510 6.497265 24 C 4.920036 5.545515 6.994403 5.290151 3.574140 25 C 5.581893 3.464105 3.998206 6.491667 6.157275 26 C 6.148231 6.642045 8.275871 6.582626 4.716054 27 C 5.194222 5.858424 7.019230 5.293072 4.109439 28 C 7.334995 7.787887 9.378127 7.641138 5.960172 29 C 6.552637 7.128955 8.285251 6.557584 5.491146 30 C 7.512742 8.005033 9.386616 7.634156 6.288140 31 C 8.884455 9.334670 10.684534 8.932032 7.696550 32 H 1.090399 2.801877 2.632335 2.152491 2.108864 33 H 2.847038 1.088493 3.444001 4.169690 2.625814 34 H 2.715828 1.085470 2.893233 4.193723 3.015676 35 H 2.153325 4.161708 3.516797 1.086999 2.720664 36 H 2.163783 4.222155 2.678455 1.088682 3.432408 37 H 2.157582 4.687469 3.994211 1.088447 2.727141 38 H 3.217930 2.428216 2.676499 3.756505 3.736839 39 H 3.718751 3.897131 2.125242 3.561657 4.885986 40 H 5.153796 5.039873 3.415774 5.639966 6.466156 41 H 5.587940 5.716721 3.414003 5.323914 6.974933 42 H 4.944825 2.859055 3.758611 6.230489 5.517232 43 H 4.933332 5.330100 7.130680 5.814603 3.485154 44 H 6.436050 4.443752 4.779769 7.212174 7.011276 45 H 6.334672 6.772616 8.533170 6.911553 4.843304 46 H 4.540589 5.304152 6.188364 4.506038 3.702658 47 H 8.272260 8.666141 10.353217 8.624350 6.853511 48 H 7.012702 7.594294 8.542621 6.864615 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619217 6.743745 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081505 2.420999 0.000000 21 C 3.411192 4.181962 6.837488 4.138593 4.803801 22 C 6.632003 7.218704 1.368586 7.986006 8.492539 23 C 2.357765 2.379759 8.595508 1.383266 1.382079 24 C 7.888509 7.715631 1.466494 9.231797 9.083905 25 C 4.525963 4.134927 7.348156 5.119650 4.765482 26 C 9.090186 9.062554 2.502832 10.451129 10.430092 27 C 8.093193 7.501554 2.474533 9.380409 8.865645 28 C 10.282685 10.052190 3.768504 11.633541 11.429613 29 C 9.409130 8.664376 3.750664 10.677804 10.015464 30 C 10.430348 9.878545 4.258801 11.741211 11.246267 31 C 11.773299 11.093283 5.685438 13.068111 12.448828 32 H 2.762544 3.831382 4.305309 3.980933 4.797672 33 H 4.117855 4.453413 3.632039 5.440120 5.703948 34 H 2.948166 4.200641 4.652258 4.234415 5.202571 35 H 4.557078 3.782182 4.045582 5.572172 4.940096 36 H 3.380209 2.937133 5.318560 4.155157 3.786875 37 H 4.559449 4.569075 4.300683 5.512996 5.517437 38 H 3.949048 2.841756 4.896189 4.994366 4.150330 39 H 3.343374 1.079620 6.517735 3.859914 2.142392 40 H 2.146494 3.859172 8.638275 1.078888 3.402966 41 H 3.828962 2.159402 8.837537 3.391557 1.079594 42 H 3.353968 4.695484 7.066794 4.018126 5.210589 43 H 7.544366 8.250334 2.210335 8.890063 9.512598 44 H 5.393438 4.647773 8.085990 5.858487 5.159871 45 H 9.205890 9.448160 2.733119 10.573889 10.793901 46 H 7.340251 6.554616 2.660499 8.578753 7.902922 47 H 11.206771 11.074420 4.640827 12.568406 12.452203 48 H 9.752124 8.752608 4.615231 10.962337 10.065376 21 22 23 24 25 21 C 0.000000 22 C 6.794853 0.000000 23 C 4.761394 8.801248 0.000000 24 C 7.897753 2.531738 9.738492 0.000000 25 C 2.087250 7.657515 5.201908 8.123947 0.000000 26 C 8.912022 3.017549 11.033364 1.399133 9.211099 27 C 8.144889 3.765028 9.693232 1.398743 8.035671 28 C 9.995915 4.397302 12.130001 2.417581 10.092658 29 C 9.316064 4.943856 10.919526 2.418359 9.028105 30 C 10.183277 5.202022 12.082848 2.792499 10.012906 31 C 11.438778 6.605202 13.347851 4.219156 11.126556 32 H 4.767296 4.221140 4.829877 5.677535 5.908267 33 H 3.238137 3.781268 6.088227 4.663606 3.880106 34 H 2.642262 4.407046 5.187303 5.938900 4.126775 35 H 6.316351 4.846946 5.700846 4.826870 6.494388 36 H 5.972324 5.788621 4.296141 6.344579 6.424866 37 H 6.863767 4.692656 5.909354 5.329422 7.510091 38 H 3.744353 5.590718 5.039705 5.600784 3.221235 39 H 4.667690 7.183081 3.362910 7.319403 4.212406 40 H 4.590469 8.503285 2.156440 9.960131 5.817967 41 H 5.634729 9.354095 2.137071 9.741055 5.273030 42 H 1.077113 6.822933 4.896175 8.239807 3.143660 43 H 7.510839 1.076284 9.768627 2.937796 8.441410 44 H 3.128142 8.504647 5.726858 8.733903 1.077067 45 H 8.999035 2.718872 11.276369 2.156666 9.516235 46 H 7.570051 4.027605 8.793654 2.139527 7.359079 47 H 10.825982 5.055028 13.115504 3.397024 10.980392 48 H 9.691017 5.882261 11.071107 3.398115 9.191012 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798888 6.118555 8.060099 7.492984 8.367612 33 H 5.703029 5.019619 6.813384 6.250772 7.054022 34 H 6.926564 6.458940 8.164620 7.770947 8.541783 35 H 6.179493 4.575994 7.105046 5.757859 6.928360 36 H 7.654757 6.269166 8.695752 7.498855 8.631321 37 H 6.517852 5.458019 7.591132 6.698809 7.673533 38 H 6.893537 5.307920 7.760126 6.386428 7.542551 39 H 8.694929 6.927790 9.576781 7.998606 9.270934 40 H 11.122730 10.214138 12.353510 11.538821 12.548575 41 H 11.112800 9.389709 12.037531 10.459821 11.744345 42 H 9.189160 8.640772 10.351865 9.866986 10.664762 43 H 2.907816 4.307817 4.240810 5.305470 5.281128 44 H 9.823837 8.506288 10.604107 9.391150 10.408790 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140774 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141610 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372397 3.318447 0.000000 34 H 9.911860 2.561015 1.772582 0.000000 35 H 8.163808 3.051389 4.246991 4.686942 0.000000 36 H 9.900555 2.502253 4.720188 4.512599 1.770709 37 H 8.970826 2.478025 4.895068 4.821554 1.768282 38 H 8.715586 4.021781 2.545519 3.482429 3.454949 39 H 10.417552 4.279220 4.488034 4.651782 3.449031 40 H 13.901905 4.516217 6.118420 4.701563 6.455068 41 H 12.882425 5.766751 6.551514 6.203973 5.486522 42 H 11.966203 4.685984 3.630048 2.540458 6.708435 43 H 6.613988 5.154434 4.596486 5.166904 5.905077 44 H 11.435251 6.842523 4.767329 5.174756 7.103102 45 H 4.570223 6.834380 5.857708 6.893422 6.666082 46 H 4.584427 5.546680 4.583451 6.002987 3.685497 47 H 2.667837 8.937481 7.673687 8.976859 8.132735 48 H 2.667356 8.015639 6.771215 8.334103 5.953142 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935824 4.793014 0.000000 39 H 3.063020 4.609918 2.380270 0.000000 40 H 4.976342 6.180871 5.966168 4.938723 0.000000 41 H 4.437157 6.202118 4.704955 2.493162 4.286208 42 H 6.206785 6.988929 4.556947 5.337469 4.234663 43 H 6.830253 5.665620 6.565831 8.234527 9.341555 44 H 7.102226 8.264602 3.738048 4.568015 6.585552 45 H 7.990465 6.771035 7.381289 9.192130 11.158462 46 H 5.410899 4.801462 4.454238 5.926766 9.462301 47 H 9.691133 8.522482 8.767266 10.625000 13.251747 48 H 7.718597 7.074470 6.512903 7.983340 11.879017 41 42 43 44 45 41 H 0.000000 42 H 6.127757 0.000000 43 H 10.392975 7.469428 0.000000 44 H 5.467081 4.156406 9.292236 0.000000 45 H 11.550012 9.156964 2.243606 10.206040 0.000000 46 H 8.379832 8.125007 4.776837 7.802356 4.282164 47 H 13.082069 11.137126 4.688176 11.499395 2.448148 48 H 10.403719 10.326839 6.323738 9.446204 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901105 0.0620181 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3307858511 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2909703762 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 3305 2785. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3502. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3091 1172. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000630 -0.000003209 -0.000001992 2 9 0.000000400 -0.000003319 -0.000000834 3 9 0.000000061 0.000000041 -0.000000558 4 8 -0.000000253 0.000001455 0.000000608 5 7 -0.000000698 -0.000001770 0.000002937 6 7 0.000000268 0.000000165 -0.000001383 7 7 -0.000000793 -0.000000106 0.000004010 8 7 -0.000000939 -0.000002185 0.000005107 9 7 -0.000000474 0.000004726 0.000000414 10 6 -0.000000006 -0.000000317 0.000000061 11 6 0.000000452 -0.000000632 -0.000001874 12 6 -0.000000153 -0.000001866 0.000001344 13 6 0.000000033 -0.000000198 -0.000000112 14 6 0.000000587 0.000001048 -0.000003065 15 6 0.000000502 -0.000001075 -0.000001747 16 6 0.000000316 -0.000001671 -0.000000570 17 6 -0.000000114 0.000001416 0.000000167 18 6 0.000000352 -0.000000663 -0.000001366 19 6 0.000000186 -0.000001682 -0.000000725 20 6 -0.000000075 0.000001533 -0.000000003 21 6 -0.000000449 -0.000002864 0.000003719 22 6 0.000000499 -0.000002539 -0.000001654 23 6 0.000000137 -0.000000033 -0.000000336 24 6 0.000000169 0.000000478 -0.000001005 25 6 -0.000001057 -0.000000547 0.000005044 26 6 0.000000175 -0.000000246 -0.000001028 27 6 -0.000000070 0.000002308 -0.000000491 28 6 0.000000045 0.000000820 -0.000000578 29 6 -0.000000270 0.000003439 -0.000000283 30 6 -0.000000191 0.000002669 -0.000000237 31 6 0.000000020 0.000003985 -0.000000058 32 1 0.000000616 -0.000001812 -0.000002351 33 1 -0.000000241 -0.000001626 0.000001633 34 1 0.000000042 -0.000003155 0.000000794 35 1 0.000000393 0.000002195 -0.000002578 36 1 0.000000583 0.000001334 -0.000003191 37 1 0.000000899 0.000000717 -0.000004422 38 1 -0.000000475 0.000001424 0.000001884 39 1 -0.000000275 0.000002606 0.000000463 40 1 0.000000422 -0.000002882 -0.000001010 41 1 -0.000000239 0.000002782 0.000000243 42 1 -0.000000383 -0.000004171 0.000003044 43 1 0.000000578 -0.000003426 -0.000001684 44 1 -0.000001370 0.000000466 0.000006199 45 1 0.000000400 -0.000001665 -0.000001353 46 1 -0.000000080 0.000002881 -0.000000548 47 1 0.000000169 0.000000294 -0.000000709 48 1 -0.000000330 0.000004877 0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006199 RMS 0.000001819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000045 Search for a local minimum. Step number 178 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 178 DE= -6.32D-11 DEPred=-2.85D-12 R= 2.22D+01 Trust test= 2.22D+01 RLast= 5.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-4.87305140D-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= 1.41320465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006316 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 -0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 -0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 -0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 -0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 -0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 -0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60850 R30 2.62328 -0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 -0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 0.00000 0.00000 0.00000 0.00000 2.64378 R48 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 -0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 0.00000 0.00000 0.00000 0.00000 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D103 0.00222 -0.00000 0.00000 0.00000 0.00000 0.00222 D104 -3.13416 0.00000 0.00000 0.00001 0.00001 -3.13415 D105 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D106 0.00050 0.00000 0.00000 -0.00000 -0.00000 0.00050 D107 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D108 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D109 -0.00166 0.00000 0.00000 -0.00000 -0.00000 -0.00167 D110 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D111 3.13478 0.00000 0.00000 -0.00001 -0.00001 3.13478 D112 -0.00398 -0.00000 0.00000 -0.00001 -0.00001 -0.00398 D113 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D114 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D115 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D120 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000427 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-3.767103D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747129 -1.563773 2.599358 2 9 0 -3.557640 -0.956604 1.729437 3 9 0 -6.923131 -0.957281 -1.513395 4 8 0 -0.782902 0.324076 -1.209767 5 7 0 -2.191439 1.985877 0.816326 6 7 0 1.565465 -1.040962 0.233176 7 7 0 -1.983721 2.729466 -0.291383 8 7 0 -3.807490 3.454281 0.812040 9 7 0 8.668222 0.759182 -1.745506 10 6 0 -1.504156 -0.181158 -0.113051 11 6 0 -0.862872 -1.542499 0.272665 12 6 0 -1.381595 0.814057 1.060315 13 6 0 -2.968660 -0.393868 -0.487143 14 6 0 -0.774672 -2.470224 -0.935751 15 6 0 0.493707 -1.360426 0.886718 16 6 0 -3.929639 -0.773775 0.442635 17 6 0 -3.407233 -0.212324 -1.795937 18 6 0 2.658686 -0.932245 1.061404 19 6 0 -5.260512 -0.969848 0.133257 20 6 0 -4.733911 -0.398518 -2.159669 21 6 0 -3.287254 2.421204 1.450449 22 6 0 2.399403 -1.179317 2.382296 23 6 0 -5.637025 -0.774501 -1.183368 24 6 0 3.956218 -0.572927 0.480108 25 6 0 -2.977910 3.597056 -0.246104 26 6 0 5.120899 -0.526567 1.254021 27 6 0 4.038259 -0.267995 -0.882524 28 6 0 6.333169 -0.183633 0.688073 29 6 0 5.245811 0.075554 -1.460222 30 6 0 6.401969 0.119893 -0.675899 31 6 0 7.652153 0.472741 -1.265721 32 1 0 -1.515929 -1.984384 1.025808 33 1 0 -0.339402 1.116158 1.146245 34 1 0 -1.705979 0.376739 1.999342 35 1 0 -0.102082 -2.047204 -1.677535 36 1 0 -1.756510 -2.606831 -1.385819 37 1 0 -0.393720 -3.443813 -0.632906 38 1 0 -1.027706 1.259988 -1.300223 39 1 0 -2.679607 0.076273 -2.539476 40 1 0 -5.971672 -1.260254 0.890828 41 1 0 -5.066798 -0.256812 -3.176836 42 1 0 -3.654530 1.967383 2.355616 43 1 0 3.074140 -1.158215 3.220551 44 1 0 -3.100043 4.356487 -1.000042 45 1 0 5.085406 -0.764469 2.307524 46 1 0 3.139008 -0.303856 -1.478805 47 1 0 7.227494 -0.151470 1.293065 48 1 0 5.300204 0.310152 -2.513394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433560 0.000000 3 F 8.724417 4.673595 0.000000 4 O 4.518230 4.240075 6.279847 0.000000 5 N 4.941093 3.370233 6.039759 2.974999 0.000000 6 N 2.557699 5.337800 8.666819 3.075750 4.859644 7 N 5.851994 4.488657 6.283564 2.841003 1.350219 8 N 7.008561 4.512200 5.880200 4.799377 2.183541 9 N 9.328327 12.825398 15.687268 9.476290 11.224972 10 C 3.786433 2.865811 5.650541 1.406505 2.456042 11 C 2.829498 3.118851 6.345016 2.384974 3.809212 12 C 3.543191 2.884118 6.361622 2.398288 1.445178 13 C 4.970136 2.361523 4.124132 2.411466 2.822462 14 C 3.954052 4.139949 6.358161 2.807715 4.993379 15 C 1.743190 4.157723 7.805930 2.976999 4.291003 16 C 5.210346 1.351913 3.580603 3.719901 3.282783 17 C 6.197077 3.606222 3.605042 2.741976 3.624108 18 C 2.533413 6.252165 9.921765 4.310578 5.665617 19 C 6.521208 2.334039 2.340068 4.850459 4.315333 20 C 7.351731 4.101246 2.350015 4.127339 4.583236 21 C 5.785869 3.400078 5.780842 4.212657 1.338817 22 C 1.710243 5.996848 10.106203 5.028933 5.791937 23 C 7.462532 3.583495 1.340296 4.976955 4.846703 24 C 3.971303 7.626670 11.067159 5.110729 6.667399 25 C 6.971853 4.997466 6.157335 4.056982 2.084033 26 C 4.692078 8.702183 12.365385 6.453581 7.744304 27 C 4.963274 8.061898 11.001144 4.868390 6.839237 28 C 6.063138 9.975471 13.460107 7.382278 8.797281 29 C 6.277398 9.420192 12.212810 6.039029 8.009039 30 C 6.748278 10.302344 13.394774 7.207570 8.919377 31 C 8.171021 11.690742 14.647361 8.436550 10.174517 32 H 2.788262 2.391653 6.061379 3.296076 4.032762 33 H 3.236374 3.872146 7.397183 2.524853 2.072510 34 H 3.184862 2.297673 6.429432 3.339645 2.055364 35 H 4.387104 4.973705 6.909528 2.511034 5.181747 36 H 4.820561 3.958805 5.425058 3.093400 5.111905 37 H 3.909427 4.666612 7.042110 3.831608 5.900306 38 H 5.131316 4.526885 6.302203 0.971618 2.522097 39 H 6.390609 4.478994 4.486488 2.329596 3.891825 40 H 6.939271 2.573522 2.603336 5.817726 4.983280 41 H 8.299055 5.180615 2.589143 4.749585 5.407651 42 H 5.648281 2.991853 5.848645 4.864017 2.123768 43 H 2.442404 6.800336 11.063274 6.058191 6.587255 44 H 7.925017 5.990691 6.566251 4.655478 3.121626 45 H 4.420939 8.664488 12.603236 6.927720 7.920893 46 H 4.892841 7.454126 10.083392 3.980962 6.238924 47 H 6.759891 10.823944 14.448727 8.405757 9.670151 48 H 7.098051 9.902913 12.329489 6.221239 8.367784 6 7 8 9 10 6 N 0.000000 7 N 5.204614 0.000000 8 N 7.029291 2.251451 0.000000 9 N 7.589787 10.929793 13.017219 0.000000 10 C 3.206510 2.955253 4.401995 10.345358 0.000000 11 C 2.479903 4.452430 5.824904 10.010620 1.553470 12 C 3.579164 2.420420 3.594077 10.434293 1.543458 13 C 4.636365 3.280799 4.147260 11.761379 1.526421 14 C 2.980842 5.377154 6.881317 10.012643 2.539449 15 C 1.295314 4.924712 6.456568 8.845566 2.526196 16 C 5.505581 4.074074 4.245921 12.878044 2.557919 17 C 5.434304 3.597804 4.517271 12.114577 2.540626 18 C 1.375832 6.065484 7.817623 6.845012 4.390072 19 C 6.827078 4.960101 4.705841 14.160824 3.846155 20 C 6.769089 4.564900 4.953118 13.458416 3.829779 21 C 6.084178 2.197318 1.321159 12.486387 3.520833 22 C 2.309396 6.452822 7.903255 7.752072 4.739288 23 C 7.345301 5.140044 5.021101 14.398204 4.310248 24 C 2.448619 6.839874 8.752357 5.378741 5.506451 25 C 6.510236 1.320293 1.352130 12.080319 4.057654 26 C 3.734681 7.966533 9.785634 4.820146 6.773444 27 C 2.820811 6.752663 8.847749 4.820413 5.596248 28 C 4.865486 8.866574 10.774170 3.501954 7.878164 29 C 4.202280 7.789453 9.926794 3.501661 6.887876 30 C 5.056261 8.790763 10.842746 2.586243 7.931850 31 C 6.448702 9.944456 12.022066 1.159586 9.251715 32 H 3.318629 4.916727 5.905593 10.905241 2.132782 33 H 3.019169 2.715386 4.195968 9.467151 2.150700 34 H 3.978890 3.295434 3.911176 11.036041 2.194126 35 H 2.728379 5.317759 7.084798 9.208619 2.809902 36 H 4.013552 5.452107 6.765662 10.960586 2.750910 37 H 3.219036 6.383895 7.831054 10.050961 3.485432 38 H 3.790807 2.022644 4.123564 9.719058 1.926989 39 H 5.191959 3.546492 4.890370 11.396050 2.708411 40 H 7.568951 5.763614 5.188134 15.011824 4.704351 41 H 7.498665 5.171949 5.591887 13.846722 4.699459 42 H 6.387741 3.221642 2.148695 13.043357 3.915948 43 H 3.348770 7.282150 8.627449 7.722169 5.747028 44 H 7.240183 2.096562 2.144317 12.328357 4.891200 45 H 4.095040 8.302678 9.955799 5.620065 7.044272 46 H 2.439312 6.070697 8.223466 5.636789 4.841416 47 H 5.828648 9.780426 11.619108 3.483948 8.844193 48 H 4.828813 7.990367 10.192848 3.483508 7.232036 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890904 3.053864 0.000000 15 C 1.500173 2.876677 3.848339 2.482303 0.000000 16 C 3.166210 3.065170 1.390071 3.838190 4.484123 17 C 3.538679 3.648951 1.392209 3.573291 4.871561 18 C 3.660040 4.401528 5.861303 4.259338 2.213818 19 C 4.436958 4.368953 2.443202 4.849399 5.816468 20 C 4.712736 4.803817 2.431764 4.633089 6.126478 21 C 4.793302 2.523224 3.432258 5.994421 5.377191 22 C 3.901907 4.474049 6.137321 4.769762 2.429245 23 C 5.049989 5.066193 2.783843 5.155508 6.497264 24 C 4.920034 5.545504 6.994396 5.290152 3.574139 25 C 5.581893 3.464106 3.998207 6.491668 6.157275 26 C 6.148227 6.642080 8.275882 6.582603 4.716051 27 C 5.194219 5.858351 7.019194 5.293104 4.109437 28 C 7.334991 7.787909 9.378132 7.641120 5.960169 29 C 6.552634 7.128886 8.285215 6.557612 5.491144 30 C 7.512738 8.005009 9.386600 7.634160 6.288137 31 C 8.884451 9.334642 10.684515 8.932038 7.696547 32 H 1.090399 2.801876 2.632335 2.152491 2.108864 33 H 2.847037 1.088493 3.444000 4.169689 2.625813 34 H 2.715827 1.085470 2.893234 4.193722 3.015675 35 H 2.153325 4.161705 3.516792 1.086999 2.720666 36 H 2.163783 4.222156 2.678457 1.088682 3.432408 37 H 2.157582 4.687468 3.994212 1.088447 2.727139 38 H 3.217931 2.428215 2.676498 3.756507 3.736840 39 H 3.718747 3.897133 2.125242 3.561651 4.885982 40 H 5.153797 5.039871 3.415773 5.639967 6.466156 41 H 5.587937 5.716723 3.414003 5.323908 6.974930 42 H 4.944826 2.859055 3.758616 6.230492 5.517231 43 H 4.933333 5.330108 7.130684 5.814600 3.485154 44 H 6.436051 4.443753 4.779770 7.212175 7.011276 45 H 6.334666 6.772694 8.533199 6.911508 4.843300 46 H 4.540587 5.304028 6.188304 4.506101 3.702655 47 H 8.272255 8.666189 10.353234 8.624320 6.853508 48 H 7.012699 7.594192 8.542567 6.864661 6.119968 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619216 6.743742 0.000000 19 C 1.380356 2.780337 7.973492 0.000000 20 C 2.749483 1.388180 8.081501 2.420999 0.000000 21 C 3.411193 4.181972 6.837483 4.138596 4.803812 22 C 6.632007 7.218706 1.368586 7.986010 8.492541 23 C 2.357765 2.379759 8.595505 1.383266 1.382079 24 C 7.888503 7.715622 1.466493 9.231791 9.083896 25 C 4.525960 4.134933 7.348153 5.119648 4.765488 26 C 9.090198 9.062562 2.502832 10.451139 10.430098 27 C 8.093161 7.501518 2.474531 9.380381 8.865613 28 C 10.282691 10.052192 3.768504 11.633546 11.429613 29 C 9.409097 8.664338 3.750663 10.677775 10.015429 30 C 10.430334 9.878527 4.258800 11.741198 11.246249 31 C 11.773282 11.093262 5.685438 13.068095 12.448807 32 H 2.762546 3.831380 4.305308 3.980934 4.797670 33 H 4.117854 4.453413 3.632036 5.440119 5.703948 34 H 2.948166 4.200643 4.652254 4.234416 5.202573 35 H 4.557075 3.782172 4.045586 5.572168 4.940086 36 H 3.380211 2.937133 5.318561 4.155158 3.786873 37 H 4.559454 4.569073 4.300679 5.513001 5.517435 38 H 3.949046 2.841757 4.896187 4.994365 4.150330 39 H 3.343374 1.079620 6.517730 3.859915 2.142392 40 H 2.146494 3.859172 8.638273 1.078888 3.402966 41 H 3.828962 2.159402 8.837533 3.391557 1.079593 42 H 3.353971 4.695494 7.066790 4.018131 5.210599 43 H 7.544371 8.250337 2.210335 8.890067 9.512600 44 H 5.393434 4.647779 8.085988 5.858484 5.159877 45 H 9.205918 9.448184 2.733118 10.573913 10.793920 46 H 7.340199 6.554557 2.660497 8.578708 7.902872 47 H 11.206788 11.074432 4.640827 12.568420 12.452212 48 H 9.752077 8.752553 4.615230 10.962294 10.065326 21 22 23 24 25 21 C 0.000000 22 C 6.794862 0.000000 23 C 4.761402 8.801250 0.000000 24 C 7.897738 2.531739 9.738485 0.000000 25 C 2.087251 7.657526 5.201910 8.123932 0.000000 26 C 8.912069 3.017554 11.033371 1.399133 9.211153 27 C 8.144796 3.765024 9.693202 1.398743 8.035563 28 C 9.995946 4.397305 12.130002 2.417581 10.092694 29 C 9.315969 4.943853 10.919495 2.418359 9.027992 30 C 10.183242 5.202022 12.082832 2.792499 10.012867 31 C 11.438737 6.605203 13.347833 4.219156 11.126508 32 H 4.767297 4.221139 4.829876 5.677534 5.908267 33 H 3.238135 3.781280 6.088226 4.663593 3.880105 34 H 2.642262 4.407054 5.187304 5.938890 4.126776 35 H 6.316350 4.846946 5.700839 4.826874 6.494386 36 H 5.972330 5.788618 4.296140 6.344581 6.424872 37 H 6.863770 4.692645 5.909356 5.329422 7.510093 38 H 3.744353 5.590727 5.039705 5.600772 3.221234 39 H 4.667702 7.183083 3.362911 7.319393 4.212416 40 H 4.590470 8.503288 2.156441 9.960126 5.817963 41 H 5.634742 9.354096 2.137071 9.741046 5.273038 42 H 1.077113 6.822942 4.896184 8.239793 3.143660 43 H 7.510848 1.076284 9.768630 2.937797 8.441422 44 H 3.128142 8.504660 5.726860 8.733888 1.077067 45 H 8.999140 2.718879 11.276389 2.156665 9.516353 46 H 7.569896 4.027599 8.793608 2.139527 7.358896 47 H 10.826049 5.055033 13.115515 3.397024 10.980471 48 H 9.690873 5.882257 11.071062 3.398115 9.190838 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708876 2.447010 2.446644 1.426658 32 H 6.798882 6.118556 8.060094 7.492985 8.367610 33 H 5.703073 5.019531 6.813411 6.250691 7.053994 34 H 6.926596 6.458878 8.164640 7.770887 8.541762 35 H 6.179473 4.576030 7.105031 5.757890 6.928367 36 H 7.654737 6.269195 8.695736 7.498882 8.631326 37 H 6.517809 5.458074 7.591100 6.698859 7.673541 38 H 6.893568 5.307843 7.760144 6.386353 7.542523 39 H 8.694936 6.927750 9.576782 7.998565 9.270913 40 H 11.122739 10.214111 12.353515 11.538793 12.548562 41 H 11.112805 9.389678 12.037530 10.459787 11.744326 42 H 9.189203 8.640687 10.351894 9.866900 10.664730 43 H 2.907825 4.307812 4.240817 5.305467 5.281129 44 H 9.823895 8.506174 10.604146 9.391030 10.408748 45 H 1.080614 3.394026 2.125301 3.863583 3.378793 46 H 3.383169 1.079579 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764338 0.000000 33 H 8.372366 3.318446 0.000000 34 H 9.911836 2.561013 1.772583 0.000000 35 H 8.163815 3.051389 4.246989 4.686941 0.000000 36 H 9.900562 2.502252 4.720190 4.512600 1.770709 37 H 8.970837 2.478028 4.895066 4.821553 1.768282 38 H 8.715554 4.021782 2.545517 3.482429 3.454947 39 H 10.417528 4.279217 4.488035 4.651784 3.449019 40 H 13.901891 4.516218 6.118418 4.701562 6.455065 41 H 12.882404 5.766749 6.551515 6.203975 5.486512 42 H 11.966165 4.685985 3.630047 2.540458 6.708435 43 H 6.613989 5.154434 4.596497 5.166911 5.905077 44 H 11.435200 6.842524 4.767328 5.174757 7.103100 45 H 4.570225 6.834370 5.857804 6.893493 6.666044 46 H 4.584429 5.546684 4.583303 6.002884 3.685569 47 H 2.667837 8.937474 7.673744 8.976902 8.132709 48 H 2.667356 8.015642 6.771097 8.334016 5.953191 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935831 4.793015 0.000000 39 H 3.063018 4.609913 2.380274 0.000000 40 H 4.976342 6.180878 5.966165 4.938723 0.000000 41 H 4.437154 6.202114 4.704957 2.493162 4.286209 42 H 6.206790 6.988933 4.556948 5.337480 4.234665 43 H 6.830249 5.665610 6.565839 8.234529 9.341559 44 H 7.102232 8.264603 3.738048 4.568025 6.585547 45 H 7.990425 6.770955 7.381355 9.192153 11.158486 46 H 5.410955 4.801566 4.454099 5.926702 9.462259 47 H 9.691106 8.522428 8.767307 10.625011 13.251761 48 H 7.718642 7.074550 6.512788 7.983280 11.878977 41 42 43 44 45 41 H 0.000000 42 H 6.127769 0.000000 43 H 10.392976 7.469436 0.000000 44 H 5.467091 4.156406 9.292248 0.000000 45 H 11.550029 9.157064 2.243623 10.206163 0.000000 46 H 8.379784 8.124868 4.776828 7.802165 4.282163 47 H 13.082076 11.137190 4.688186 11.499480 2.448149 48 H 10.403669 10.326710 6.323733 9.446016 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901095 0.0620184 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3315627669 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2917472885 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.chk" B after Tr= -0.000000 0.000003 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 988. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2428 927. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 988. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3314 2778. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 5 cycles NFock= 5 Conv=0.16D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000719 -0.000003442 -0.000002118 2 9 0.000000355 -0.000003277 -0.000000862 3 9 0.000000262 0.000000058 -0.000000433 4 8 -0.000000131 0.000001107 0.000000734 5 7 0.000000028 -0.000001332 0.000003046 6 7 0.000000354 0.000000050 -0.000001444 7 7 -0.000001020 -0.000000549 0.000003737 8 7 -0.000001065 -0.000002111 0.000005083 9 7 -0.000000269 0.000004929 0.000000299 10 6 0.000000083 -0.000000149 -0.000000129 11 6 0.000000360 -0.000000540 -0.000001765 12 6 -0.000000235 -0.000001571 0.000001356 13 6 -0.000000018 -0.000000234 -0.000000233 14 6 0.000000605 0.000000927 -0.000003199 15 6 0.000000210 -0.000000969 -0.000001612 16 6 0.000000003 -0.000001863 -0.000000468 17 6 -0.000000132 0.000001414 0.000000155 18 6 0.000000263 -0.000000757 -0.000001282 19 6 0.000000580 -0.000001644 -0.000000498 20 6 -0.000000159 0.000001513 0.000000067 21 6 -0.000000954 -0.000003039 0.000003444 22 6 0.000000591 -0.000002305 -0.000001630 23 6 -0.000000147 -0.000000009 -0.000000693 24 6 0.000000301 0.000000478 -0.000000851 25 6 -0.000000888 -0.000000454 0.000005544 26 6 0.000000301 -0.000000242 -0.000000980 27 6 0.000000020 0.000002355 -0.000000840 28 6 0.000000153 0.000000892 -0.000000609 29 6 -0.000000200 0.000003433 -0.000000244 30 6 -0.000000054 0.000002824 -0.000000362 31 6 -0.000000616 0.000003527 0.000000273 32 1 0.000000662 -0.000001761 -0.000002472 33 1 -0.000000260 -0.000001642 0.000001707 34 1 0.000000058 -0.000003135 0.000000734 35 1 0.000000437 0.000002201 -0.000002603 36 1 0.000000622 0.000001367 -0.000003149 37 1 0.000000873 0.000000745 -0.000004402 38 1 -0.000000574 0.000001452 0.000001942 39 1 -0.000000288 0.000002625 0.000000499 40 1 0.000000334 -0.000002892 -0.000001043 41 1 -0.000000227 0.000002791 0.000000211 42 1 -0.000000338 -0.000004161 0.000003143 43 1 0.000000595 -0.000003410 -0.000001696 44 1 -0.000001311 0.000000409 0.000006203 45 1 0.000000403 -0.000001618 -0.000001368 46 1 -0.000000032 0.000002841 -0.000000533 47 1 0.000000095 0.000000331 -0.000000715 48 1 -0.000000348 0.000004837 0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006203 RMS 0.000001821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000072 Search for a local minimum. Step number 179 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= 6.23D-11 DEPred=-3.77D-11 R=-1.65D+00 Trust test=-1.65D+00 RLast= 2.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18208 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-6.08698914D-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= 1.41320464D-03 Quartic linear search produced a step of -0.85879. Iteration 1 RMS(Cart)= 0.00005518 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 -0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 -0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 -0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 -0.00000 0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 -0.00000 0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 -0.00000 0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 -0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 0.00000 0.00000 -0.00000 0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 0.00000 -0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 -0.00000 0.00000 -0.00000 2.49663 R14 2.55516 0.00000 -0.00000 0.00000 -0.00000 2.55516 R15 2.19130 0.00000 0.00000 -0.00000 0.00000 2.19130 R16 2.93563 0.00000 0.00000 -0.00000 0.00000 2.93563 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 -0.00000 -0.00000 0.00000 -0.00000 2.06056 R22 2.05695 -0.00000 -0.00000 0.00000 -0.00000 2.05695 R23 2.05124 -0.00000 -0.00000 0.00000 -0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 -0.00000 0.00000 0.00000 2.05413 R27 2.05731 -0.00000 -0.00000 0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 -0.00000 0.00000 -0.00000 2.05687 R29 2.60850 -0.00000 -0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 -0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 -0.00000 -0.00000 0.00000 -0.00000 2.61175 R37 2.04014 0.00000 0.00000 -0.00000 0.00000 2.04014 R38 2.03545 0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 -0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 -0.00000 0.00000 2.64324 R42 2.03536 -0.00000 -0.00000 0.00000 -0.00000 2.03536 R43 2.60994 -0.00000 -0.00000 0.00000 -0.00000 2.60994 R44 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 -0.00000 -0.00000 0.00000 -0.00000 2.61161 R46 2.04011 -0.00000 -0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 0.00000 -0.00000 0.00000 0.00000 2.64378 R48 2.04131 -0.00000 -0.00000 0.00000 -0.00000 2.04131 R49 2.64145 -0.00000 -0.00000 0.00000 0.00000 2.64145 R50 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R51 2.69599 -0.00000 -0.00000 0.00000 -0.00000 2.69599 A1 1.56033 0.00000 0.00000 0.00000 0.00000 1.56033 A2 1.86440 -0.00000 -0.00000 -0.00000 -0.00000 1.86440 A3 2.09306 0.00000 -0.00000 0.00000 -0.00000 2.09306 A4 1.91285 0.00000 -0.00000 0.00000 0.00000 1.91285 A5 2.26836 -0.00000 -0.00000 -0.00000 -0.00000 2.26836 A6 1.95327 0.00000 0.00000 -0.00000 -0.00000 1.95327 A7 1.79047 -0.00000 -0.00000 0.00000 -0.00000 1.79047 A8 1.79172 -0.00000 -0.00000 0.00000 -0.00000 1.79172 A9 1.87204 -0.00000 -0.00000 0.00000 -0.00000 1.87203 A10 1.89699 0.00000 0.00000 0.00000 0.00000 1.89699 A11 1.92939 0.00000 0.00000 -0.00000 0.00000 1.92939 A12 1.92145 -0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91219 0.00000 0.00000 -0.00000 -0.00000 1.91218 A14 1.93088 0.00000 -0.00000 0.00000 0.00000 1.93088 A15 1.93906 0.00000 -0.00000 -0.00000 -0.00000 1.93906 A16 1.94826 0.00000 0.00000 0.00000 0.00000 1.94827 A17 1.85396 -0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92373 -0.00000 -0.00000 -0.00000 -0.00000 1.92373 A19 1.91261 0.00000 -0.00000 -0.00000 -0.00000 1.91261 A20 1.88394 0.00000 0.00000 -0.00000 -0.00000 1.88394 A21 1.92835 0.00000 0.00000 -0.00000 0.00000 1.92835 A22 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A23 1.88101 -0.00000 0.00000 0.00000 0.00000 1.88101 A24 1.89125 -0.00000 0.00000 -0.00000 0.00000 1.89125 A25 1.95427 -0.00000 -0.00000 0.00000 -0.00000 1.95427 A26 1.90673 0.00000 -0.00000 0.00000 -0.00000 1.90673 A27 2.13819 0.00000 0.00000 -0.00000 0.00000 2.13819 A28 2.11118 -0.00000 -0.00000 0.00000 0.00000 2.11118 A29 2.03382 -0.00000 -0.00000 0.00000 -0.00000 2.03382 A30 1.91725 0.00000 0.00000 -0.00000 0.00000 1.91725 A31 1.93000 -0.00000 -0.00000 0.00000 -0.00000 1.93000 A32 1.92164 -0.00000 -0.00000 -0.00000 -0.00000 1.92164 A33 1.90154 0.00000 0.00000 -0.00000 0.00000 1.90154 A34 1.89801 0.00000 0.00000 0.00000 0.00000 1.89801 A35 1.89487 0.00000 0.00000 -0.00000 0.00000 1.89487 A36 1.98688 -0.00000 -0.00000 0.00000 -0.00000 1.98688 A37 2.11701 0.00000 -0.00000 -0.00000 -0.00000 2.11701 A38 2.17928 -0.00000 0.00000 0.00000 0.00000 2.17928 A39 2.07532 0.00000 0.00000 -0.00000 0.00000 2.07532 A40 2.04815 -0.00000 0.00000 0.00000 0.00000 2.04815 A41 2.15969 -0.00000 -0.00000 0.00000 -0.00000 2.15969 A42 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A43 2.06007 -0.00000 -0.00000 0.00000 -0.00000 2.06007 A44 2.09382 -0.00000 -0.00000 -0.00000 -0.00000 2.09382 A45 2.00006 -0.00000 -0.00000 0.00000 -0.00000 2.00006 A46 2.07577 0.00000 0.00000 0.00000 0.00000 2.07577 A47 2.20735 -0.00000 -0.00000 -0.00000 -0.00000 2.20735 A48 2.04396 0.00000 0.00000 -0.00000 0.00000 2.04396 A49 2.11342 0.00000 0.00000 0.00000 0.00000 2.11342 A50 2.12580 -0.00000 -0.00000 -0.00000 -0.00000 2.12580 A51 2.06677 -0.00000 -0.00000 -0.00000 -0.00000 2.06677 A52 2.12228 -0.00000 -0.00000 -0.00000 -0.00000 2.12228 A53 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A54 1.92590 0.00000 0.00000 -0.00000 0.00000 1.92590 A55 2.14138 -0.00000 -0.00000 -0.00000 -0.00000 2.14138 A56 2.21589 0.00000 0.00000 0.00000 0.00000 2.21589 A57 1.92422 -0.00000 0.00000 -0.00000 0.00000 1.92422 A58 2.10740 0.00000 -0.00000 -0.00000 -0.00000 2.10740 A59 2.25156 -0.00000 0.00000 0.00000 0.00000 2.25156 A60 2.06724 -0.00000 -0.00000 -0.00000 -0.00000 2.06724 A61 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A62 2.13285 -0.00000 -0.00000 0.00000 -0.00000 2.13285 A63 2.12397 -0.00000 -0.00000 0.00000 -0.00000 2.12396 A64 2.08456 0.00000 0.00000 -0.00000 0.00000 2.08457 A65 2.07466 0.00000 -0.00000 -0.00000 -0.00000 2.07466 A66 2.00363 0.00000 0.00000 -0.00000 0.00000 2.00363 A67 2.12317 -0.00000 -0.00000 -0.00000 -0.00000 2.12317 A68 2.15637 -0.00000 0.00000 0.00000 0.00000 2.15637 A69 2.10857 -0.00000 0.00000 0.00000 0.00000 2.10857 A70 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A71 2.07486 0.00000 -0.00000 -0.00000 -0.00000 2.07486 A72 2.10908 -0.00000 0.00000 0.00000 0.00000 2.10908 A73 2.07370 0.00000 0.00000 -0.00000 0.00000 2.07370 A74 2.10040 0.00000 -0.00000 -0.00000 -0.00000 2.10040 A75 2.09040 -0.00000 0.00000 0.00000 0.00000 2.09040 A76 2.09970 0.00000 -0.00000 0.00000 -0.00000 2.09970 A77 2.09308 0.00000 0.00000 -0.00000 0.00000 2.09308 A78 2.08984 -0.00000 -0.00000 -0.00000 -0.00000 2.08984 A79 2.10072 0.00000 -0.00000 0.00000 -0.00000 2.10072 A80 2.09262 0.00000 0.00000 -0.00000 0.00000 2.09262 A81 2.09381 0.00000 0.00000 -0.00000 -0.00000 2.09381 A82 2.09419 -0.00000 -0.00000 0.00000 0.00000 2.09419 A83 2.09518 -0.00000 0.00000 -0.00000 0.00000 2.09518 A84 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A85 3.14203 -0.00000 -0.00000 -0.00000 -0.00000 3.14202 D1 0.00568 0.00000 0.00000 -0.00000 0.00000 0.00568 D2 -3.13061 0.00000 0.00000 -0.00000 0.00000 -3.13061 D3 -0.00497 -0.00000 -0.00000 0.00000 -0.00000 -0.00497 D4 3.13808 -0.00000 0.00001 0.00000 0.00001 3.13809 D5 -2.89022 -0.00000 -0.00000 -0.00000 -0.00000 -2.89022 D6 -0.81325 -0.00000 -0.00000 -0.00000 -0.00000 -0.81325 D7 1.30911 0.00000 -0.00000 -0.00000 -0.00000 1.30911 D8 3.02682 0.00000 -0.00000 -0.00000 -0.00000 3.02681 D9 0.01441 0.00000 0.00000 0.00000 0.00000 0.01442 D10 -1.01124 0.00000 0.00000 0.00000 0.00000 -1.01124 D11 1.06462 0.00000 0.00000 0.00000 0.00000 1.06463 D12 3.13166 0.00000 0.00000 0.00000 0.00000 3.13166 D13 1.97132 -0.00000 -0.00001 0.00000 -0.00001 1.97131 D14 -2.23600 -0.00000 -0.00001 -0.00000 -0.00001 -2.23601 D15 -0.16896 -0.00000 -0.00001 0.00000 -0.00001 -0.16897 D16 -0.02077 -0.00000 -0.00000 -0.00000 -0.00000 -0.02078 D17 3.12736 -0.00000 0.00000 -0.00000 0.00000 3.12736 D18 -3.01616 -0.00000 0.00000 0.00000 0.00000 -3.01615 D19 0.13198 0.00000 0.00001 0.00000 0.00001 0.13199 D20 -0.00466 -0.00000 -0.00000 0.00000 -0.00000 -0.00466 D21 3.13142 -0.00000 -0.00000 0.00000 -0.00000 3.13141 D22 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00069 D23 -3.13929 0.00000 -0.00000 -0.00000 -0.00000 -3.13929 D24 -0.00381 -0.00000 -0.00000 -0.00000 -0.00000 -0.00381 D25 3.13252 -0.00000 -0.00000 0.00000 -0.00000 3.13251 D26 0.01703 0.00000 0.00000 0.00000 0.00000 0.01703 D27 -3.13146 -0.00000 -0.00000 0.00000 -0.00000 -3.13146 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0.00001 0.00000 -1.29116 D65 -2.27500 0.00000 -0.00001 0.00002 0.00000 -2.27500 D66 0.87250 -0.00000 -0.00001 0.00001 0.00000 0.87250 D67 -0.18666 -0.00000 -0.00001 0.00001 0.00000 -0.18666 D68 2.96085 -0.00000 -0.00001 0.00001 -0.00000 2.96084 D69 0.00557 0.00000 0.00000 0.00000 0.00000 0.00557 D70 3.13868 -0.00000 -0.00000 0.00000 0.00000 3.13868 D71 -3.13563 0.00000 0.00000 -0.00000 0.00000 -3.13563 D72 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D73 -3.14044 0.00000 0.00000 -0.00000 -0.00000 -3.14044 D74 0.00761 -0.00000 0.00000 -0.00000 -0.00000 0.00761 D75 0.00076 0.00000 -0.00000 0.00000 -0.00000 0.00076 D76 -3.13437 -0.00000 -0.00000 0.00000 -0.00000 -3.13437 D77 3.13573 -0.00000 -0.00000 0.00000 -0.00000 3.13573 D78 -0.00305 -0.00000 -0.00000 0.00000 -0.00000 -0.00305 D79 0.00250 0.00000 -0.00000 0.00000 0.00000 0.00250 D80 -3.13628 0.00000 0.00000 0.00000 0.00000 -3.13628 D81 0.00087 0.00000 -0.00000 0.00000 0.00000 0.00087 D82 -3.14060 -0.00000 0.00000 0.00000 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-0.00000 -0.00000 3.14057 D101 -3.13968 0.00000 -0.00000 -0.00000 -0.00000 -3.13968 D102 0.00714 -0.00000 -0.00001 -0.00000 -0.00001 0.00713 D103 0.00222 0.00000 -0.00000 -0.00000 -0.00000 0.00221 D104 -3.13415 -0.00000 -0.00001 -0.00000 -0.00001 -3.13416 D105 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D106 0.00050 -0.00000 0.00000 0.00000 0.00000 0.00051 D107 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D108 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14138 D109 -0.00167 -0.00000 0.00000 0.00000 0.00000 -0.00166 D110 -3.14043 -0.00000 -0.00000 0.00000 -0.00000 -3.14043 D111 3.13478 -0.00000 0.00001 0.00000 0.00001 3.13478 D112 -0.00398 0.00000 0.00000 0.00000 0.00001 -0.00398 D113 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D114 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D115 3.13999 0.00000 0.00000 -0.00000 -0.00000 3.13999 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D118 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D119 3.13902 0.00000 0.00000 0.00000 0.00000 3.13903 D120 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D121 0.00057 0.00000 -0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 0.00000 -0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000360 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-1.890810D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747127 -1.563802 2.599336 2 9 0 -3.557632 -0.956617 1.729435 3 9 0 -6.923141 -0.957270 -1.513377 4 8 0 -0.782910 0.324088 -1.209774 5 7 0 -2.191436 1.985875 0.816341 6 7 0 1.565465 -1.040958 0.233161 7 7 0 -1.983725 2.729471 -0.291365 8 7 0 -3.807492 3.454274 0.812071 9 7 0 8.668239 0.759170 -1.745486 10 6 0 -1.504159 -0.181154 -0.113058 11 6 0 -0.862873 -1.542498 0.272643 12 6 0 -1.381591 0.814053 1.060315 13 6 0 -2.968665 -0.393861 -0.487143 14 6 0 -0.774671 -2.470209 -0.935784 15 6 0 0.493707 -1.360431 0.886698 16 6 0 -3.929638 -0.773778 0.442637 17 6 0 -3.407246 -0.212306 -1.795933 18 6 0 2.658685 -0.932249 1.061392 19 6 0 -5.260513 -0.969849 0.133265 20 6 0 -4.733926 -0.398498 -2.159660 21 6 0 -3.287251 2.421193 1.450470 22 6 0 2.399400 -1.179340 2.382281 23 6 0 -5.637034 -0.774491 -1.183357 24 6 0 3.956220 -0.572929 0.480104 25 6 0 -2.977915 3.597059 -0.246074 26 6 0 5.120878 -0.526466 1.254045 27 6 0 4.038288 -0.268097 -0.882550 28 6 0 6.333152 -0.183536 0.688103 29 6 0 5.245844 0.075448 -1.460241 30 6 0 6.401979 0.119885 -0.675891 31 6 0 7.652167 0.472730 -1.265706 32 1 0 -1.515929 -1.984392 1.025781 33 1 0 -0.339397 1.116152 1.146243 34 1 0 -1.705970 0.376727 1.999341 35 1 0 -0.102075 -2.047184 -1.677559 36 1 0 -1.756507 -2.606804 -1.385858 37 1 0 -0.393726 -3.443804 -0.632948 38 1 0 -1.027716 1.260000 -1.300223 39 1 0 -2.679625 0.076299 -2.539473 40 1 0 -5.971669 -1.260263 0.890837 41 1 0 -5.066819 -0.256783 -3.176823 42 1 0 -3.654522 1.967364 2.355635 43 1 0 3.074138 -1.158258 3.220536 44 1 0 -3.100053 4.356496 -1.000005 45 1 0 5.085365 -0.764279 2.307567 46 1 0 3.139055 -0.304034 -1.478853 47 1 0 7.227459 -0.151293 1.293117 48 1 0 5.300257 0.309967 -2.513431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433548 0.000000 3 F 8.724408 4.673594 0.000000 4 O 4.518237 4.240075 6.279848 0.000000 5 N 4.941096 3.370236 6.039761 2.975000 0.000000 6 N 2.557699 5.337796 8.666824 3.075757 4.859642 7 N 5.852000 4.488659 6.283566 2.841003 1.350219 8 N 7.008563 4.512200 5.880196 4.799377 2.183541 9 N 9.328327 12.825401 15.687293 9.476313 11.224985 10 C 3.786434 2.865812 5.650541 1.406505 2.456043 11 C 2.829497 3.118850 6.345015 2.384973 3.809212 12 C 3.543194 2.884120 6.361623 2.398289 1.445177 13 C 4.970133 2.361524 4.124132 2.411467 2.822463 14 C 3.954050 4.139954 6.358167 2.807710 4.993380 15 C 1.743189 4.157717 7.805929 2.977004 4.291002 16 C 5.210338 1.351913 3.580603 3.719902 3.282786 17 C 6.197075 3.606222 3.605042 2.741977 3.624109 18 C 2.533413 6.252157 9.921767 4.310587 5.665613 19 C 6.521198 2.334039 2.340068 4.850459 4.315337 20 C 7.351728 4.101246 2.350015 4.127340 4.583238 21 C 5.785869 3.400077 5.780838 4.212656 1.338818 22 C 1.710243 5.996836 10.106198 5.028942 5.791936 23 C 7.462525 3.583495 1.340296 4.976956 4.846705 24 C 3.971303 7.626665 11.067167 5.110742 6.667399 25 C 6.971857 4.997467 6.157335 4.056982 2.084033 26 C 4.692076 8.702159 12.365380 6.453570 7.744248 27 C 4.963277 8.061918 11.001174 4.868440 6.839304 28 C 6.063136 9.975452 13.460107 7.382274 8.797238 29 C 6.277401 9.420211 12.212843 6.039076 8.009101 30 C 6.748278 10.302344 13.394793 7.207591 8.919386 31 C 8.171021 11.690744 14.647384 8.436572 10.174529 32 H 2.788260 2.391652 6.061373 3.296074 4.032765 33 H 3.236382 3.872147 7.397185 2.524854 2.072510 34 H 3.184860 2.297674 6.429432 3.339645 2.055364 35 H 4.387098 4.973713 6.909545 2.511034 5.181750 36 H 4.820561 3.958816 5.425065 3.093385 5.111902 37 H 3.909426 4.666610 7.042107 3.831606 5.900306 38 H 5.131323 4.526886 6.302203 0.971618 2.522098 39 H 6.390611 4.478994 4.486488 2.329597 3.891824 40 H 6.939259 2.573523 2.603334 5.817727 4.983284 41 H 8.299052 5.180616 2.589144 4.749586 5.407652 42 H 5.648277 2.991852 5.848641 4.864016 2.123768 43 H 2.442403 6.800324 11.063268 6.058202 6.587259 44 H 7.925022 5.990692 6.566251 4.655477 3.121625 45 H 4.420936 8.664446 12.603217 6.927690 7.920791 46 H 4.892847 7.454166 10.083436 3.981049 6.239048 47 H 6.759888 10.823913 14.448719 8.405740 9.670077 48 H 7.098055 9.902946 12.329536 6.221306 8.367886 6 7 8 9 10 6 N 0.000000 7 N 5.204615 0.000000 8 N 7.029290 2.251451 0.000000 9 N 7.589789 10.929817 13.017240 0.000000 10 C 3.206512 2.955252 4.401993 10.345371 0.000000 11 C 2.479904 4.452430 5.824903 10.010624 1.553470 12 C 3.579161 2.420419 3.594076 10.434300 1.543458 13 C 4.636368 3.280799 4.147256 11.761396 1.526422 14 C 2.980843 5.377152 6.881315 10.012644 2.539449 15 C 1.295314 4.924713 6.456567 8.845568 2.526197 16 C 5.505581 4.074075 4.245919 12.878056 2.557919 17 C 5.434312 3.597803 4.517266 12.114605 2.540626 18 C 1.375832 6.065486 7.817620 6.845013 4.390074 19 C 6.827079 4.960103 4.705839 14.160838 3.846155 20 C 6.769096 4.564901 4.953112 13.458445 3.829779 21 C 6.084175 2.197318 1.321159 12.486401 3.520830 22 C 2.309396 6.452827 7.903255 7.752072 4.739289 23 C 7.345306 5.140045 5.021097 14.398227 4.310249 24 C 2.448621 6.839880 8.752359 5.378741 5.506457 25 C 6.510236 1.320293 1.352130 12.080346 4.057653 26 C 3.734685 7.966481 9.785572 4.820146 6.773428 27 C 2.820812 6.752744 8.847827 4.820413 5.596284 28 C 4.865490 8.866534 10.774121 3.501954 7.878154 29 C 4.202281 7.789531 9.926871 3.501660 6.887909 30 C 5.056264 8.790781 10.842761 2.586243 7.931861 31 C 6.448705 9.944478 12.022086 1.159586 9.251728 32 H 3.318629 4.916728 5.905592 10.905243 2.132782 33 H 3.019163 2.715387 4.195970 9.467156 2.150700 34 H 3.978883 3.295434 3.911176 11.036041 2.194126 35 H 2.728375 5.317761 7.084802 9.208617 2.809906 36 H 4.013552 5.452099 6.765656 10.960586 2.750906 37 H 3.219043 6.383894 7.831051 10.050967 3.485431 38 H 3.790813 2.022645 4.123563 9.719086 1.926988 39 H 5.191970 3.546490 4.890363 11.396084 2.708411 40 H 7.568951 5.763616 5.188133 15.011835 4.704352 41 H 7.498674 5.171948 5.591881 13.846757 4.699460 42 H 6.387735 3.221642 2.148695 13.043365 3.915946 43 H 3.348770 7.282160 8.627454 7.722168 5.747032 44 H 7.240184 2.096561 2.144317 12.328389 4.891198 45 H 4.095047 8.302577 9.955682 5.620064 7.044238 46 H 2.439310 6.070845 8.223607 5.636787 4.841480 47 H 5.828652 9.780353 11.619021 3.483949 8.844171 48 H 4.828813 7.990493 10.192974 3.483507 7.232086 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516148 2.524378 0.000000 14 C 1.526015 3.890905 3.053868 0.000000 15 C 1.500173 2.876676 3.848339 2.482303 0.000000 16 C 3.166209 3.065172 1.390071 3.838195 4.484120 17 C 3.538680 3.648951 1.392209 3.573295 4.871564 18 C 3.660041 4.401523 5.861305 4.259339 2.213818 19 C 4.436958 4.368954 2.443201 4.849404 5.816464 20 C 4.712736 4.803817 2.431764 4.633093 6.126479 21 C 4.793301 2.523224 3.432255 5.994421 5.377189 22 C 3.901907 4.474048 6.137320 4.769761 2.429245 23 C 5.049989 5.066194 2.783843 5.155514 6.497263 24 C 4.920036 5.545502 6.994403 5.290155 3.574140 25 C 5.581892 3.464106 3.998206 6.491666 6.157275 26 C 6.148231 6.642036 8.275871 6.582628 4.716053 27 C 5.194222 5.858401 7.019228 5.293081 4.109439 28 C 7.334995 7.787875 9.378126 7.641141 5.960172 29 C 6.552637 7.128930 8.285248 6.557593 5.491146 30 C 7.512743 8.005014 9.386615 7.634163 6.288140 31 C 8.884456 9.334649 10.684532 8.932040 7.696550 32 H 1.090399 2.801880 2.632331 2.152491 2.108864 33 H 2.847038 1.088493 3.444001 4.169687 2.625812 34 H 2.715828 1.085470 2.893234 4.193724 3.015671 35 H 2.153325 4.161706 3.516804 1.086999 2.720662 36 H 2.163783 4.222155 2.678457 1.088682 3.432408 37 H 2.157582 4.687469 3.994211 1.088447 2.727142 38 H 3.217930 2.428216 2.676498 3.756502 3.736845 39 H 3.718748 3.897133 2.125242 3.561653 4.885987 40 H 5.153796 5.039873 3.415774 5.639973 6.466152 41 H 5.587937 5.716724 3.414003 5.323912 6.974933 42 H 4.944825 2.859055 3.758613 6.230492 5.517227 43 H 4.933332 5.330111 7.130684 5.814597 3.485154 44 H 6.436050 4.443752 4.779768 7.212172 7.011277 45 H 6.334672 6.772614 8.533172 6.911552 4.843304 46 H 4.540589 5.304124 6.188360 4.506050 3.702657 47 H 8.272260 8.666132 10.353217 8.624352 6.853511 48 H 7.012702 7.594265 8.542616 6.864626 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619213 6.743749 0.000000 19 C 1.380356 2.780337 7.973489 0.000000 20 C 2.749484 1.388180 8.081507 2.420999 0.000000 21 C 3.411191 4.181967 6.837479 4.138594 4.803807 22 C 6.632000 7.218709 1.368586 7.986002 8.492542 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888505 7.715635 1.466494 9.231793 9.083909 25 C 4.525961 4.134930 7.348154 5.119649 4.765486 26 C 9.090182 9.062559 2.502832 10.451125 10.430097 27 C 8.093187 7.501557 2.474533 9.380407 8.865650 28 C 10.282680 10.052195 3.768504 11.633538 11.429618 29 C 9.409124 8.664379 3.750664 10.677802 10.015469 30 C 10.430343 9.878550 4.258801 11.741208 11.246273 31 C 11.773293 11.093288 5.685439 13.068108 12.448835 32 H 2.762541 3.831375 4.305308 3.980928 4.797665 33 H 4.117855 4.453414 3.632031 5.440120 5.703949 34 H 2.948167 4.200643 4.652245 4.234416 5.202573 35 H 4.557087 3.782189 4.045582 5.572183 4.940104 36 H 3.380219 2.937128 5.318561 4.155167 3.786873 37 H 4.559451 4.569072 4.300687 5.512998 5.517433 38 H 3.949047 2.841756 4.896196 4.994365 4.150330 39 H 3.343374 1.079620 6.517741 3.859914 2.142392 40 H 2.146494 3.859172 8.638269 1.078888 3.402966 41 H 3.828962 2.159402 8.837541 3.391557 1.079593 42 H 3.353969 4.695489 7.066782 4.018128 5.210595 43 H 7.544364 8.250341 2.210335 8.890058 9.512602 44 H 5.393435 4.647776 8.085991 5.858485 5.159875 45 H 9.205886 9.448166 2.733119 10.573885 10.793905 46 H 7.340245 6.554617 2.660499 8.578751 7.902926 47 H 11.206767 11.074426 4.640828 12.568402 12.452208 48 H 9.752118 8.752610 4.615231 10.962335 10.065381 21 22 23 24 25 21 C 0.000000 22 C 6.794859 0.000000 23 C 4.761398 8.801247 0.000000 24 C 7.897737 2.531738 9.738493 0.000000 25 C 2.087250 7.657529 5.201909 8.123938 0.000000 26 C 8.912010 3.017549 11.033364 1.399133 9.211095 27 C 8.144862 3.765028 9.693233 1.398743 8.035648 28 C 9.995898 4.397302 12.130002 2.417581 10.092649 29 C 9.316033 4.943856 10.919528 2.418359 9.028077 30 C 10.183251 5.202022 12.082850 2.792499 10.012886 31 C 11.438750 6.605202 13.347854 4.219156 11.126533 32 H 4.767297 4.221138 4.829871 5.677535 5.908267 33 H 3.238136 3.781281 6.088228 4.663589 3.880106 34 H 2.642262 4.407046 5.187304 5.938883 4.126775 35 H 6.316353 4.846940 5.700856 4.826872 6.494389 36 H 5.972327 5.788618 4.296146 6.344582 6.424863 37 H 6.863768 4.692649 5.909354 5.329431 7.510091 38 H 3.744353 5.590736 5.039705 5.600786 3.221234 39 H 4.667696 7.183090 3.362910 7.319411 4.212412 40 H 4.590469 8.503278 2.156440 9.960126 5.817964 41 H 5.634737 9.354099 2.137071 9.741062 5.273036 42 H 1.077113 6.822934 4.896180 8.239788 3.143660 43 H 7.510850 1.076284 9.768626 2.937797 8.441432 44 H 3.128142 8.504665 5.726859 8.733896 1.077067 45 H 8.999030 2.718872 11.276369 2.156666 9.516241 46 H 7.570020 4.027605 8.793655 2.139527 7.359048 47 H 10.825968 5.055028 13.115505 3.397024 10.980388 48 H 9.690979 5.882261 11.071110 3.398115 9.190975 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447010 2.446644 1.426657 32 H 6.798887 6.118555 8.060098 7.492985 8.367612 33 H 5.703019 5.019589 6.813369 6.250740 7.053997 34 H 6.926550 6.458916 8.164602 7.770920 8.541761 35 H 6.179492 4.576002 7.105047 5.757867 6.928365 36 H 7.654759 6.269172 8.695754 7.498862 8.631326 37 H 6.517857 5.458036 7.591140 6.698828 7.673547 38 H 6.893545 5.307912 7.760130 6.386417 7.542547 39 H 8.694938 6.927796 9.576790 7.998612 9.270942 40 H 11.122723 10.214133 12.353504 11.538817 12.548570 41 H 11.112808 9.389717 12.037540 10.459830 11.744355 42 H 9.189143 8.640744 10.351844 9.866954 10.664733 43 H 2.907816 4.307817 4.240810 5.305470 5.281128 44 H 9.823837 8.506266 10.604101 9.391123 10.408772 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764341 0.000000 33 H 8.372371 3.318451 0.000000 34 H 9.911835 2.561019 1.772582 0.000000 35 H 8.163814 3.051389 4.246985 4.686941 0.000000 36 H 9.900562 2.502254 4.720185 4.512603 1.770709 37 H 8.970842 2.478024 4.895066 4.821554 1.768282 38 H 8.715581 4.021781 2.545519 3.482430 3.454948 39 H 10.417560 4.279214 4.488035 4.651784 3.449035 40 H 13.901901 4.516214 6.118420 4.701563 6.455078 41 H 12.882436 5.766743 6.551516 6.203975 5.486530 42 H 11.966172 4.685986 3.630047 2.540458 6.708438 43 H 6.613988 5.154431 4.596504 5.166907 5.905070 44 H 11.435230 6.842523 4.767329 5.174756 7.103103 45 H 4.570224 6.834379 5.857708 6.893412 6.666079 46 H 4.584428 5.546681 4.583414 6.002960 3.685509 47 H 2.667837 8.937480 7.673676 8.976843 8.132735 48 H 2.667356 8.015640 6.771177 8.334074 5.953153 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935816 4.793013 0.000000 39 H 3.063008 4.609913 2.380272 0.000000 40 H 4.976354 6.180875 5.966166 4.938723 0.000000 41 H 4.437152 6.202113 4.704956 2.493162 4.286208 42 H 6.206790 6.988931 4.556947 5.337475 4.234663 43 H 6.830248 5.665610 6.565853 8.234538 9.341547 44 H 7.102222 8.264600 3.738047 4.568020 6.585548 45 H 7.990464 6.771035 7.381302 9.192140 11.158455 46 H 5.410908 4.801484 4.454221 5.926769 9.462298 47 H 9.691135 8.522488 8.767273 10.625011 13.251740 48 H 7.718607 7.074493 6.512886 7.983344 11.879014 41 42 43 44 45 41 H 0.000000 42 H 6.127765 0.000000 43 H 10.392980 7.469433 0.000000 44 H 5.467088 4.156406 9.292261 0.000000 45 H 11.550018 9.156954 2.243606 10.206049 0.000000 46 H 8.379839 8.124976 4.776837 7.802326 4.282164 47 H 13.082078 11.137108 4.688176 11.499395 2.448148 48 H 10.403728 10.326802 6.323738 9.446167 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901103 0.0620182 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3308540079 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2910385397 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-61792.chk" B after Tr= -0.000000 0.000000 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000000 -0.000003 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 248. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 2228 2075. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 248. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 1612 988. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000633 -0.000003248 -0.000002030 2 9 0.000000411 -0.000003346 -0.000000791 3 9 0.000000105 0.000000047 -0.000000545 4 8 -0.000000226 0.000001398 0.000000656 5 7 -0.000000597 -0.000001815 0.000003022 6 7 0.000000182 0.000000006 -0.000001368 7 7 -0.000000743 -0.000000069 0.000003915 8 7 -0.000000907 -0.000002266 0.000005070 9 7 -0.000000428 0.000004735 0.000000393 10 6 0.000000002 -0.000000314 0.000000006 11 6 0.000000456 -0.000000557 -0.000001795 12 6 -0.000000097 -0.000001912 0.000001298 13 6 0.000000031 -0.000000183 -0.000000135 14 6 0.000000606 0.000001019 -0.000003094 15 6 0.000000445 -0.000001091 -0.000001792 16 6 0.000000294 -0.000001670 -0.000000598 17 6 -0.000000150 0.000001420 0.000000148 18 6 0.000000441 -0.000000713 -0.000001341 19 6 0.000000190 -0.000001697 -0.000000720 20 6 -0.000000066 0.000001544 0.000000025 21 6 -0.000000611 -0.000002736 0.000003623 22 6 0.000000457 -0.000002394 -0.000001628 23 6 0.000000095 -0.000000035 -0.000000395 24 6 0.000000165 0.000000509 -0.000000994 25 6 -0.000001131 -0.000000509 0.000005192 26 6 0.000000257 -0.000000308 -0.000001059 27 6 -0.000000047 0.000002427 -0.000000558 28 6 0.000000069 0.000000892 -0.000000667 29 6 -0.000000170 0.000003390 -0.000000222 30 6 -0.000000153 0.000002677 -0.000000263 31 6 -0.000000211 0.000003908 0.000000052 32 1 0.000000642 -0.000001777 -0.000002379 33 1 -0.000000241 -0.000001622 0.000001646 34 1 0.000000030 -0.000003160 0.000000793 35 1 0.000000391 0.000002188 -0.000002579 36 1 0.000000584 0.000001328 -0.000003184 37 1 0.000000901 0.000000725 -0.000004430 38 1 -0.000000490 0.000001449 0.000001902 39 1 -0.000000275 0.000002626 0.000000480 40 1 0.000000417 -0.000002896 -0.000001009 41 1 -0.000000245 0.000002796 0.000000249 42 1 -0.000000381 -0.000004183 0.000003059 43 1 0.000000586 -0.000003378 -0.000001661 44 1 -0.000001344 0.000000440 0.000006226 45 1 0.000000391 -0.000001640 -0.000001323 46 1 -0.000000072 0.000002834 -0.000000557 47 1 0.000000132 0.000000327 -0.000000712 48 1 -0.000000328 0.000004833 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006226 RMS 0.000001818 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 0.000000038 Search for a local minimum. Step number 180 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 DE= -7.73D-12 DEPred=-1.89D-12 R= 4.09D+00 Trust test= 4.09D+00 RLast= 2.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18208 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-3.06268545D-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= 1.41320466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 -0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 -0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 -0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 -0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 -0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 -0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 -0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 -0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 -0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 -0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 -0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 0.00000 0.00000 0.00000 0.00000 1.86440 A3 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A4 1.91285 -0.00000 0.00000 -0.00000 -0.00000 1.91285 A5 2.26836 -0.00000 0.00000 0.00000 0.00000 2.26836 A6 1.95327 0.00000 0.00000 0.00000 0.00000 1.95327 A7 1.79047 -0.00000 0.00000 0.00000 0.00000 1.79047 A8 1.79172 0.00000 0.00000 0.00000 0.00000 1.79172 A9 1.87203 0.00000 0.00000 -0.00000 -0.00000 1.87203 A10 1.89699 0.00000 0.00000 -0.00000 -0.00000 1.89699 A11 1.92939 -0.00000 0.00000 0.00000 0.00000 1.92939 A12 1.92145 -0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91218 0.00000 0.00000 0.00000 0.00000 1.91219 A14 1.93088 0.00000 0.00000 -0.00000 -0.00000 1.93088 A15 1.93906 0.00000 0.00000 -0.00000 -0.00000 1.93906 A16 1.94827 -0.00000 0.00000 -0.00000 -0.00000 1.94826 A17 1.85396 -0.00000 0.00000 0.00000 0.00000 1.85396 A18 1.92373 -0.00000 0.00000 0.00000 0.00000 1.92373 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.88394 0.00000 0.00000 0.00000 0.00000 1.88394 A21 1.92835 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.755440D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747131 -1.563731 2.599358 2 9 0 -3.557647 -0.956645 1.729423 3 9 0 -6.923120 -0.957289 -1.513426 4 8 0 -0.782902 0.324109 -1.209744 5 7 0 -2.191465 1.985874 0.816360 6 7 0 1.565472 -1.040958 0.233169 7 7 0 -1.983740 2.729481 -0.291336 8 7 0 -3.807535 3.454257 0.812069 9 7 0 8.668248 0.759104 -1.745527 10 6 0 -1.504160 -0.181145 -0.113040 11 6 0 -0.862867 -1.542486 0.272662 12 6 0 -1.381615 0.814057 1.060339 13 6 0 -2.968660 -0.393861 -0.487143 14 6 0 -0.774662 -2.470197 -0.935764 15 6 0 0.493712 -1.360409 0.886714 16 6 0 -3.929640 -0.773796 0.442622 17 6 0 -3.407229 -0.212293 -1.795936 18 6 0 2.658692 -0.932228 1.061398 19 6 0 -5.260510 -0.969875 0.133233 20 6 0 -4.733903 -0.398492 -2.159678 21 6 0 -3.287297 2.421177 1.450471 22 6 0 2.399405 -1.179277 2.382294 23 6 0 -5.637018 -0.774504 -1.183390 24 6 0 3.956227 -0.572926 0.480099 25 6 0 -2.977940 3.597059 -0.246060 26 6 0 5.120895 -0.526495 1.254028 27 6 0 4.038286 -0.268082 -0.882552 28 6 0 6.333169 -0.183581 0.688077 29 6 0 5.245843 0.075446 -1.460253 30 6 0 6.401987 0.119854 -0.675914 31 6 0 7.652175 0.472680 -1.265739 32 1 0 -1.515920 -1.984383 1.025801 33 1 0 -0.339425 1.116165 1.146283 34 1 0 -1.706004 0.376724 1.999358 35 1 0 -0.102074 -2.047166 -1.677544 36 1 0 -1.756499 -2.606805 -1.385833 37 1 0 -0.393703 -3.443788 -0.632929 38 1 0 -1.027709 1.260021 -1.300188 39 1 0 -2.679601 0.076326 -2.539465 40 1 0 -5.971671 -1.260303 0.890795 41 1 0 -5.066787 -0.256767 -3.176843 42 1 0 -3.654582 1.967338 2.355625 43 1 0 3.074141 -1.158167 3.220550 44 1 0 -3.100070 4.356500 -0.999987 45 1 0 5.085389 -0.764323 2.307548 46 1 0 3.139046 -0.303996 -1.478846 47 1 0 7.227483 -0.151363 1.293082 48 1 0 5.300249 0.309974 -2.513440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433560 0.000000 3 F 8.724422 4.673594 0.000000 4 O 4.518208 4.240076 6.279848 0.000000 5 N 4.941066 3.370246 6.039758 2.974998 0.000000 6 N 2.557699 5.337811 8.666822 3.075754 4.859671 7 N 5.851961 4.488672 6.283571 2.841004 1.350219 8 N 7.008538 4.512211 5.880182 4.799372 2.183541 9 N 9.328327 12.825427 15.687277 9.476313 11.225044 10 C 3.786418 2.865812 5.650541 1.406505 2.456042 11 C 2.829498 3.118846 6.345017 2.384973 3.809213 12 C 3.543165 2.884124 6.361621 2.398288 1.445178 13 C 4.970130 2.361524 4.124132 2.411467 2.822462 14 C 3.954064 4.139935 6.358155 2.807718 4.993380 15 C 1.743190 4.157727 7.805933 2.976992 4.291007 16 C 5.210346 1.351913 3.580603 3.719902 3.282790 17 C 6.197072 3.606222 3.605042 2.741977 3.624101 18 C 2.533414 6.252177 9.921768 4.310573 5.665633 19 C 6.521211 2.334039 2.340068 4.850460 4.315339 20 C 7.351731 4.101246 2.350015 4.127340 4.583229 21 C 5.785849 3.400086 5.780824 4.212652 1.338818 22 C 1.710243 5.996855 10.106206 5.028915 5.791927 23 C 7.462535 3.583495 1.340296 4.976956 4.846702 24 C 3.971304 7.626687 11.067163 5.110732 6.667433 25 C 6.971823 4.997480 6.157333 4.056980 2.084033 26 C 4.692077 8.702190 12.365383 6.453566 7.744299 27 C 4.963276 8.061931 11.001157 4.868429 6.839329 28 C 6.063137 9.975483 13.460106 7.382272 8.797294 29 C 6.277400 9.420227 12.212823 6.039068 8.009136 30 C 6.748278 10.302368 13.394781 7.207587 8.919436 31 C 8.171021 11.690769 14.647369 8.436571 10.174584 32 H 2.788267 2.391647 6.061387 3.296075 4.032762 33 H 3.236337 3.872150 7.397183 2.524854 2.072510 34 H 3.184845 2.297677 6.429429 3.339645 2.055364 35 H 4.387112 4.973695 6.909518 2.511037 5.181749 36 H 4.820572 3.958784 5.425050 3.093404 5.111902 37 H 3.909450 4.666596 7.042105 3.831610 5.900306 38 H 5.131286 4.526890 6.302207 0.971618 2.522096 39 H 6.390602 4.478995 4.486487 2.329597 3.891813 40 H 6.939277 2.573522 2.603335 5.817728 4.983288 41 H 8.299054 5.180616 2.589143 4.749586 5.407641 42 H 5.648268 2.991857 5.848619 4.864012 2.123768 43 H 2.442404 6.800344 11.063278 6.058170 6.587240 44 H 7.924985 5.990707 6.566254 4.655475 3.121626 45 H 4.420937 8.664484 12.603228 6.927688 7.920848 46 H 4.892845 7.454168 10.083411 3.981030 6.239056 47 H 6.759889 10.823950 14.448723 8.405740 9.670141 48 H 7.098054 9.902955 12.329507 6.221298 8.367914 6 7 8 9 10 6 N 0.000000 7 N 5.204635 0.000000 8 N 7.029317 2.251451 0.000000 9 N 7.589789 10.929863 13.017308 0.000000 10 C 3.206521 2.955255 4.401990 10.345384 0.000000 11 C 2.479903 4.452432 5.824901 10.010622 1.553471 12 C 3.579192 2.420420 3.594076 10.434350 1.543458 13 C 4.636371 3.280804 4.147249 11.761398 1.526422 14 C 2.980831 5.377157 6.881308 10.012624 2.539449 15 C 1.295314 4.924711 6.456572 8.845567 2.526196 16 C 5.505588 4.074086 4.245920 12.878065 2.557919 17 C 5.434308 3.597802 4.517247 12.114590 2.540626 18 C 1.375833 6.065491 7.817642 6.845012 4.390076 19 C 6.827083 4.960113 4.705836 14.160841 3.846155 20 C 6.769092 4.564900 4.953091 13.458424 3.829779 21 C 6.084207 2.197318 1.321158 12.486471 3.520827 22 C 2.309396 6.452802 7.903250 7.752072 4.739280 23 C 7.345305 5.140050 5.021084 14.398215 4.310249 24 C 2.448620 6.839899 8.752396 5.378741 5.506463 25 C 6.510257 1.320293 1.352130 12.080400 4.057652 26 C 3.734683 7.966516 9.785632 4.820146 6.773440 27 C 2.820812 6.752756 8.847851 4.820413 5.596286 28 C 4.865488 8.866575 10.774188 3.501954 7.878167 29 C 4.202281 7.789553 9.926907 3.501660 6.887914 30 C 5.056263 8.790817 10.842817 2.586243 7.931871 31 C 6.448704 9.944520 12.022149 1.159586 9.251739 32 H 3.318628 4.916729 5.905590 10.905240 2.132783 33 H 3.019203 2.715384 4.195970 9.467219 2.150701 34 H 3.978919 3.295434 3.911177 11.036099 2.194125 35 H 2.728368 5.317763 7.084792 9.208601 2.809903 36 H 4.013544 5.452111 6.765648 10.960569 2.750909 37 H 3.219019 6.383898 7.831047 10.050927 3.485432 38 H 3.790815 2.022645 4.123559 9.719096 1.926989 39 H 5.191962 3.546482 4.890341 11.396061 2.708411 40 H 7.568957 5.763628 5.188137 15.011843 4.704351 41 H 7.498666 5.171944 5.591854 13.846726 4.699459 42 H 6.387771 3.221642 2.148695 13.043443 3.915942 43 H 3.348770 7.282123 8.627439 7.722168 5.747019 44 H 7.240201 2.096561 2.144317 12.328438 4.891199 45 H 4.095044 8.302616 9.955751 5.620065 7.044252 46 H 2.439312 6.070840 8.223609 5.636788 4.841475 47 H 5.828650 9.780402 11.619101 3.483949 8.844188 48 H 4.828814 7.990510 10.193001 3.483508 7.232088 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516150 2.524377 0.000000 14 C 1.526015 3.890906 3.053860 0.000000 15 C 1.500173 2.876683 3.848340 2.482303 0.000000 16 C 3.166208 3.065172 1.390071 3.838179 4.484126 17 C 3.538684 3.648946 1.392209 3.573295 4.871563 18 C 3.660040 4.401545 5.861306 4.259334 2.213818 19 C 4.436957 4.368954 2.443202 4.849387 5.816470 20 C 4.712740 4.803813 2.431764 4.633090 6.126480 21 C 4.793299 2.523224 3.432246 5.994414 5.377197 22 C 3.901908 4.474043 6.137318 4.769767 2.429245 23 C 5.049991 5.066192 2.783843 5.155503 6.497267 24 C 4.920035 5.545536 6.994404 5.290143 3.574140 25 C 5.581892 3.464106 3.998205 6.491665 6.157275 26 C 6.148229 6.642081 8.275879 6.582610 4.716053 27 C 5.194220 5.858428 7.019221 5.293072 4.109438 28 C 7.334993 7.787924 9.378134 7.641121 5.960171 29 C 6.552635 7.128964 8.285243 6.557581 5.491145 30 C 7.512740 8.005058 9.386616 7.634145 6.288139 31 C 8.884453 9.334696 10.684533 8.932021 7.696549 32 H 1.090399 2.801874 2.632340 2.152491 2.108865 33 H 2.847038 1.088493 3.444000 4.169693 2.625816 34 H 2.715829 1.085470 2.893232 4.193722 3.015686 35 H 2.153325 4.161710 3.516787 1.086999 2.720665 36 H 2.163783 4.222155 2.678451 1.088682 3.432408 37 H 2.157582 4.687469 3.994209 1.088447 2.727139 38 H 3.217930 2.428214 2.676501 3.756510 3.736833 39 H 3.718754 3.897128 2.125242 3.561662 4.885983 40 H 5.153794 5.039874 3.415774 5.639953 6.466160 41 H 5.587943 5.716718 3.414003 5.323913 6.974932 42 H 4.944823 2.859056 3.758601 6.230482 5.517241 43 H 4.933333 5.330098 7.130680 5.814606 3.485154 44 H 6.436050 4.443752 4.779771 7.212173 7.011274 45 H 6.334669 6.772662 8.533185 6.911531 4.843302 46 H 4.540588 5.304138 6.188346 4.506048 3.702657 47 H 8.272257 8.666186 10.353229 8.624330 6.853510 48 H 7.012700 7.594295 8.542606 6.864616 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619223 6.743742 0.000000 19 C 1.380356 2.780337 7.973498 0.000000 20 C 2.749484 1.388180 8.081501 2.420999 0.000000 21 C 3.411189 4.181949 6.837506 4.138588 4.803787 22 C 6.632010 7.218702 1.368586 7.986014 8.492539 23 C 2.357765 2.379759 8.595508 1.383266 1.382079 24 C 7.888515 7.715625 1.466493 9.231800 9.083899 25 C 4.525968 4.134920 7.348163 5.119655 4.765476 26 C 9.090200 9.062555 2.502832 10.451141 10.430092 27 C 8.093188 7.501538 2.474532 9.380402 8.865628 28 C 10.282697 10.052189 3.768504 11.633551 11.429610 29 C 9.409125 8.664360 3.750664 10.677797 10.015445 30 C 10.430352 9.878536 4.258801 11.741212 11.246256 31 C 11.773303 11.093273 5.685438 13.068111 12.448815 32 H 2.762547 3.831390 4.305309 3.980937 4.797681 33 H 4.117856 4.453411 3.632055 5.440120 5.703946 34 H 2.948166 4.200638 4.652279 4.234414 5.202568 35 H 4.557065 3.782172 4.045580 5.572157 4.940083 36 H 3.380194 2.937138 5.318558 4.155141 3.786874 37 H 4.559443 4.569078 4.300674 5.512990 5.517438 38 H 3.949051 2.841758 4.896182 4.994370 4.150332 39 H 3.343374 1.079620 6.517727 3.859914 2.142392 40 H 2.146494 3.859172 8.638282 1.078888 3.402966 41 H 3.828962 2.159402 8.837531 3.391557 1.079593 42 H 3.353961 4.695469 7.066819 4.018115 5.210571 43 H 7.544374 8.250331 2.210335 8.890072 9.512597 44 H 5.393444 4.647768 8.085994 5.858494 5.159868 45 H 9.205910 9.448167 2.733119 10.573907 10.793907 46 H 7.340237 6.554591 2.660498 8.578737 7.902897 47 H 11.206788 11.074423 4.640827 12.568420 12.452204 48 H 9.752114 8.752585 4.615231 10.962323 10.065350 21 22 23 24 25 21 C 0.000000 22 C 6.794862 0.000000 23 C 4.761385 8.801252 0.000000 24 C 7.897780 2.531739 9.738490 0.000000 25 C 2.087250 7.657510 5.201908 8.123962 0.000000 26 C 8.912074 3.017551 11.033368 1.399133 9.211139 27 C 8.144893 3.765026 9.693218 1.398743 8.035662 28 C 9.995968 4.397304 12.130003 2.417581 10.092700 29 C 9.316075 4.943855 10.919512 2.418359 9.028102 30 C 10.183311 5.202022 12.082841 2.792499 10.012929 31 C 11.438815 6.605203 13.347843 4.219156 11.126582 32 H 4.767293 4.221142 4.829885 5.677534 5.908267 33 H 3.238138 3.781265 6.088226 4.663632 3.880105 34 H 2.642263 4.407058 5.187300 5.938927 4.126776 35 H 6.316345 4.846949 5.700830 4.826864 6.494384 36 H 5.972316 5.788622 4.296131 6.344573 6.424867 37 H 6.863764 4.692657 5.909351 5.329407 7.510091 38 H 3.744349 5.590703 5.039709 5.600780 3.221232 39 H 4.667676 7.183074 3.362910 7.319393 4.212395 40 H 4.590468 8.503296 2.156441 9.960137 5.817975 41 H 5.634714 9.354093 2.137071 9.741045 5.273020 42 H 1.077113 6.822951 4.896159 8.239840 3.143660 43 H 7.510844 1.076284 9.768632 2.937797 8.441400 44 H 3.128142 8.504639 5.726861 8.733913 1.077067 45 H 8.999103 2.718875 11.276381 2.156665 9.516292 46 H 7.570030 4.027602 8.793633 2.139527 7.359042 47 H 10.826049 5.055030 13.115510 3.397024 10.980450 48 H 9.691012 5.882259 11.071086 3.398115 9.190993 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447010 2.446644 1.426658 32 H 6.798885 6.118554 8.060096 7.492983 8.367610 33 H 5.703073 5.019628 6.813428 6.250787 7.054053 34 H 6.926606 6.458951 8.164662 7.770962 8.541814 35 H 6.179479 4.575996 7.105031 5.757857 6.928351 36 H 7.654744 6.269167 8.695737 7.498853 8.631311 37 H 6.517822 5.458017 7.591101 6.698802 7.673512 38 H 6.893547 5.307902 7.760136 6.386415 7.542551 39 H 8.694925 6.927769 9.576775 7.998585 9.270920 40 H 11.122744 10.214133 12.353522 11.538816 12.548578 41 H 11.112796 9.389689 12.037523 10.459798 11.744329 42 H 9.189217 8.640782 10.351924 9.867003 10.664802 43 H 2.907820 4.307815 4.240813 5.305469 5.281129 44 H 9.823874 8.506273 10.604146 9.391141 10.408808 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764337 0.000000 33 H 8.372431 3.318441 0.000000 34 H 9.911891 2.561010 1.772582 0.000000 35 H 8.163798 3.051389 4.246999 4.686944 0.000000 36 H 9.900546 2.502252 4.720192 4.512595 1.770709 37 H 8.970805 2.478027 4.895070 4.821554 1.768281 38 H 8.715589 4.021782 2.545516 3.482428 3.454950 39 H 10.417537 4.279228 4.488031 4.651779 3.449025 40 H 13.901909 4.516219 6.118421 4.701562 6.455051 41 H 12.882407 5.766761 6.551512 6.203969 5.486511 42 H 11.966246 4.685980 3.630051 2.540460 6.708428 43 H 6.613989 5.154436 4.596477 5.166913 5.905081 44 H 11.435273 6.842525 4.767327 5.174757 7.103098 45 H 4.570224 6.834376 5.857762 6.893474 6.666064 46 H 4.584428 5.546680 4.583439 6.002982 3.685510 47 H 2.667837 8.937477 7.673739 8.976909 8.132718 48 H 2.667356 8.015638 6.771221 8.334110 5.953145 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935836 4.793017 0.000000 39 H 3.063034 4.609925 2.380270 0.000000 40 H 4.976322 6.180862 5.966171 4.938723 0.000000 41 H 4.437162 6.202121 4.704957 2.493162 4.286208 42 H 6.206771 6.988924 4.556943 5.337454 4.234655 43 H 6.830255 5.665625 6.565811 8.234518 9.341569 44 H 7.102230 8.264602 3.738046 4.568005 6.585562 45 H 7.990446 6.770996 7.381307 9.192132 11.158483 46 H 5.410909 4.801477 4.454202 5.926737 9.462287 47 H 9.691115 8.522445 8.767283 10.624998 13.251764 48 H 7.718600 7.074471 6.512881 7.983313 11.879005 41 42 43 44 45 41 H 0.000000 42 H 6.127738 0.000000 43 H 10.392972 7.469444 0.000000 44 H 5.467075 4.156406 9.292221 0.000000 45 H 11.550014 9.157039 2.243614 10.206094 0.000000 46 H 8.379804 8.124992 4.776833 7.802314 4.282164 47 H 13.082064 11.137200 4.688181 11.499450 2.448148 48 H 10.403688 10.326841 6.323736 9.446178 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901106 0.0620180 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3306881070 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2908726211 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.chk" B after Tr= 0.000000 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2801 2615. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 3314 2778. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000651 -0.000003332 -0.000002021 2 9 0.000000340 -0.000003268 -0.000000930 3 9 0.000000166 0.000000049 -0.000000490 4 8 -0.000000201 0.000001291 0.000000615 5 7 -0.000000364 -0.000001569 0.000002869 6 7 0.000000517 0.000000182 -0.000001456 7 7 -0.000000953 -0.000000415 0.000003849 8 7 -0.000000964 -0.000002051 0.000005056 9 7 -0.000000329 0.000004870 0.000000337 10 6 0.000000106 -0.000000218 -0.000000056 11 6 0.000000356 -0.000000652 -0.000001912 12 6 -0.000000216 -0.000001590 0.000001431 13 6 0.000000032 -0.000000216 -0.000000108 14 6 0.000000575 0.000000939 -0.000003101 15 6 0.000000440 -0.000000987 -0.000001594 16 6 0.000000074 -0.000001807 -0.000000376 17 6 -0.000000117 0.000001409 0.000000101 18 6 0.000000113 -0.000000655 -0.000001365 19 6 0.000000455 -0.000001635 -0.000000620 20 6 -0.000000174 0.000001503 0.000000022 21 6 -0.000000638 -0.000002993 0.000003692 22 6 0.000000612 -0.000002508 -0.000001656 23 6 0.000000016 -0.000000010 -0.000000498 24 6 0.000000236 0.000000488 -0.000000917 25 6 -0.000000981 -0.000000505 0.000005333 26 6 0.000000227 -0.000000250 -0.000000985 27 6 -0.000000013 0.000002304 -0.000000649 28 6 0.000000105 0.000000889 -0.000000643 29 6 -0.000000170 0.000003437 -0.000000249 30 6 -0.000000090 0.000002776 -0.000000337 31 6 -0.000000446 0.000003676 0.000000184 32 1 0.000000575 -0.000001786 -0.000002381 33 1 -0.000000241 -0.000001634 0.000001671 34 1 0.000000041 -0.000003173 0.000000783 35 1 0.000000430 0.000002236 -0.000002612 36 1 0.000000601 0.000001354 -0.000003170 37 1 0.000000889 0.000000744 -0.000004405 38 1 -0.000000544 0.000001413 0.000001922 39 1 -0.000000263 0.000002613 0.000000461 40 1 0.000000384 -0.000002876 -0.000001038 41 1 -0.000000223 0.000002783 0.000000224 42 1 -0.000000375 -0.000004199 0.000003091 43 1 0.000000581 -0.000003447 -0.000001716 44 1 -0.000001340 0.000000438 0.000006182 45 1 0.000000398 -0.000001633 -0.000001375 46 1 -0.000000062 0.000002842 -0.000000543 47 1 0.000000128 0.000000336 -0.000000704 48 1 -0.000000345 0.000004839 0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006182 RMS 0.000001818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000047 Search for a local minimum. Step number 181 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 DE= -2.23D-11 DEPred=-1.76D-11 R= 1.27D+00 Trust test= 1.27D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-3.67917175D-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= 1.41320463D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003443 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 -0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 -0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 -0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 -0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 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0.00222 0.00000 0.00000 -0.00000 -0.00000 0.00222 D104 -3.13416 -0.00000 0.00000 -0.00000 -0.00000 -3.13416 D105 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D106 0.00050 -0.00000 0.00000 0.00000 0.00000 0.00050 D107 -0.00138 -0.00000 0.00000 0.00000 0.00000 -0.00138 D108 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D109 -0.00166 -0.00000 0.00000 0.00000 0.00000 -0.00166 D110 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D111 3.13478 0.00000 0.00000 0.00000 0.00000 3.13478 D112 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D113 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D114 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D115 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00025 -0.00000 0.00000 0.00000 0.00000 0.00025 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D120 -0.00116 -0.00000 0.00000 0.00000 0.00000 -0.00116 D121 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.692538D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747126 -1.563797 2.599337 2 9 0 -3.557634 -0.956614 1.729434 3 9 0 -6.923140 -0.957266 -1.513381 4 8 0 -0.782908 0.324084 -1.209775 5 7 0 -2.191435 1.985872 0.816341 6 7 0 1.565465 -1.040963 0.233161 7 7 0 -1.983728 2.729466 -0.291367 8 7 0 -3.807485 3.454278 0.812079 9 7 0 8.668235 0.759174 -1.745488 10 6 0 -1.504158 -0.181156 -0.113059 11 6 0 -0.862873 -1.542500 0.272644 12 6 0 -1.381590 0.814051 1.060314 13 6 0 -2.968665 -0.393863 -0.487145 14 6 0 -0.774672 -2.470214 -0.935782 15 6 0 0.493706 -1.360433 0.886699 16 6 0 -3.929639 -0.773776 0.442635 17 6 0 -3.407244 -0.212309 -1.795935 18 6 0 2.658684 -0.932249 1.061392 19 6 0 -5.260514 -0.969846 0.133262 20 6 0 -4.733923 -0.398500 -2.159663 21 6 0 -3.287245 2.421195 1.450476 22 6 0 2.399398 -1.179332 2.382282 23 6 0 -5.637033 -0.774489 -1.183360 24 6 0 3.956219 -0.572928 0.480104 25 6 0 -2.977914 3.597059 -0.246071 26 6 0 5.120878 -0.526471 1.254043 27 6 0 4.038285 -0.268091 -0.882549 28 6 0 6.333152 -0.183539 0.688102 29 6 0 5.245841 0.075453 -1.460241 30 6 0 6.401977 0.119887 -0.675891 31 6 0 7.652164 0.472732 -1.265707 32 1 0 -1.515930 -1.984393 1.025782 33 1 0 -0.339396 1.116150 1.146242 34 1 0 -1.705970 0.376724 1.999340 35 1 0 -0.102076 -2.047189 -1.677558 36 1 0 -1.756508 -2.606810 -1.385855 37 1 0 -0.393726 -3.443808 -0.632944 38 1 0 -1.027716 1.259996 -1.300225 39 1 0 -2.679621 0.076293 -2.539475 40 1 0 -5.971671 -1.260257 0.890834 41 1 0 -5.066815 -0.256786 -3.176827 42 1 0 -3.654512 1.967368 2.355643 43 1 0 3.074135 -1.158244 3.220538 44 1 0 -3.100054 4.356495 -1.000003 45 1 0 5.085366 -0.764288 2.307565 46 1 0 3.139051 -0.304026 -1.478851 47 1 0 7.227459 -0.151300 1.293114 48 1 0 5.300253 0.309975 -2.513429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433550 0.000000 3 F 8.724409 4.673594 0.000000 4 O 4.518234 4.240076 6.279848 0.000000 5 N 4.941090 3.370232 6.039760 2.975001 0.000000 6 N 2.557699 5.337798 8.666824 3.075756 4.859643 7 N 5.851995 4.488653 6.283558 2.841004 1.350219 8 N 7.008555 4.512198 5.880203 4.799382 2.183541 9 N 9.328327 12.825401 15.687289 9.476308 11.224981 10 C 3.786432 2.865812 5.650541 1.406505 2.456043 11 C 2.829497 3.118852 6.345016 2.384973 3.809212 12 C 3.543188 2.884119 6.361623 2.398289 1.445177 13 C 4.970132 2.361524 4.124132 2.411467 2.822463 14 C 3.954052 4.139956 6.358168 2.807711 4.993381 15 C 1.743189 4.157720 7.805930 2.977003 4.291002 16 C 5.210338 1.351913 3.580603 3.719902 3.282784 17 C 6.197074 3.606222 3.605042 2.741977 3.624111 18 C 2.533413 6.252159 9.921766 4.310584 5.665610 19 C 6.521199 2.334039 2.340068 4.850459 4.315334 20 C 7.351728 4.101246 2.350015 4.127340 4.583238 21 C 5.785861 3.400077 5.780846 4.212661 1.338818 22 C 1.710243 5.996837 10.106198 5.028937 5.791929 23 C 7.462526 3.583495 1.340296 4.976956 4.846705 24 C 3.971303 7.626666 11.067165 5.110738 6.667396 25 C 6.971851 4.997463 6.157334 4.056986 2.084032 26 C 4.692076 8.702161 12.365379 6.453568 7.744248 27 C 4.963277 8.061917 11.001171 4.868435 6.839298 28 C 6.063136 9.975453 13.460106 7.382271 8.797236 29 C 6.277401 9.420211 12.212839 6.039070 8.009095 30 C 6.748278 10.302344 13.394790 7.207586 8.919383 31 C 8.171021 11.690744 14.647380 8.436568 10.174525 32 H 2.788261 2.391654 6.061374 3.296074 4.032763 33 H 3.236376 3.872147 7.397184 2.524854 2.072511 34 H 3.184854 2.297673 6.429433 3.339645 2.055364 35 H 4.387100 4.973714 6.909544 2.511034 5.181751 36 H 4.820562 3.958817 5.425067 3.093387 5.111904 37 H 3.909428 4.666613 7.042110 3.831606 5.900306 38 H 5.131321 4.526884 6.302200 0.971618 2.522100 39 H 6.390609 4.478994 4.486488 2.329597 3.891827 40 H 6.939261 2.573523 2.603334 5.817727 4.983281 41 H 8.299052 5.180616 2.589144 4.749586 5.407653 42 H 5.648268 2.991855 5.848655 4.864021 2.123768 43 H 2.442403 6.800324 11.063268 6.058197 6.587250 44 H 7.925017 5.990687 6.566247 4.655481 3.121625 45 H 4.420936 8.664449 12.603218 6.927689 7.920793 46 H 4.892847 7.454164 10.083432 3.981041 6.239040 47 H 6.759888 10.823916 14.448718 8.405738 9.670077 48 H 7.098054 9.902944 12.329531 6.221299 8.367879 6 7 8 9 10 6 N 0.000000 7 N 5.204617 0.000000 8 N 7.029291 2.251452 0.000000 9 N 7.589789 10.929815 13.017232 0.000000 10 C 3.206512 2.955251 4.401997 10.345368 0.000000 11 C 2.479904 4.452429 5.824905 10.010624 1.553470 12 C 3.579161 2.420419 3.594076 10.434296 1.543458 13 C 4.636368 3.280795 4.147263 11.761393 1.526422 14 C 2.980843 5.377151 6.881320 10.012645 2.539450 15 C 1.295314 4.924713 6.456567 8.845568 2.526197 16 C 5.505582 4.074069 4.245922 12.878054 2.557920 17 C 5.434310 3.597800 4.517277 12.114600 2.540626 18 C 1.375832 6.065485 7.817616 6.845012 4.390072 19 C 6.827080 4.960095 4.705843 14.160835 3.846156 20 C 6.769096 4.564896 4.953124 13.458440 3.829779 21 C 6.084175 2.197318 1.321159 12.486393 3.520834 22 C 2.309396 6.452822 7.903245 7.752071 4.739286 23 C 7.345306 5.140038 5.021105 14.398223 4.310249 24 C 2.448620 6.839879 8.752354 5.378741 5.506454 25 C 6.510238 1.320293 1.352130 12.080341 4.057655 26 C 3.734685 7.966483 9.785569 4.820146 6.773427 27 C 2.820812 6.752740 8.847819 4.820413 5.596280 28 C 4.865489 8.866536 10.774117 3.501954 7.878152 29 C 4.202281 7.789527 9.926863 3.501660 6.887905 30 C 5.056263 8.790780 10.842755 2.586243 7.931858 31 C 6.448705 9.944477 12.022079 1.159586 9.251725 32 H 3.318630 4.916725 5.905593 10.905243 2.132782 33 H 3.019164 2.715389 4.195968 9.467152 2.150700 34 H 3.978883 3.295434 3.911175 11.036038 2.194125 35 H 2.728376 5.317761 7.084807 9.208619 2.809906 36 H 4.013552 5.452099 6.765664 10.960587 2.750907 37 H 3.219042 6.383893 7.831055 10.050968 3.485432 38 H 3.790814 2.022646 4.123569 9.719082 1.926987 39 H 5.191968 3.546489 4.890376 11.396078 2.708411 40 H 7.568952 5.763608 5.188135 15.011834 4.704352 41 H 7.498673 5.171944 5.591894 13.846751 4.699460 42 H 6.387734 3.221642 2.148695 13.043355 3.915951 43 H 3.348770 7.282153 8.627440 7.722167 5.747028 44 H 7.240187 2.096561 2.144317 12.328386 4.891199 45 H 4.095046 8.302582 9.955681 5.620064 7.044238 46 H 2.439310 6.070837 8.223598 5.636787 4.841474 47 H 5.828652 9.780356 11.619018 3.483949 8.844170 48 H 4.828813 7.990487 10.192965 3.483507 7.232081 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524379 0.000000 14 C 1.526015 3.890905 3.053868 0.000000 15 C 1.500173 2.876675 3.848339 2.482304 0.000000 16 C 3.166210 3.065171 1.390071 3.838196 4.484121 17 C 3.538679 3.648951 1.392209 3.573294 4.871563 18 C 3.660041 4.401520 5.861304 4.259340 2.213818 19 C 4.436959 4.368954 2.443201 4.849405 5.816466 20 C 4.712736 4.803818 2.431764 4.633094 6.126479 21 C 4.793303 2.523224 3.432261 5.994425 5.377188 22 C 3.901907 4.474042 6.137318 4.769763 2.429245 23 C 5.049989 5.066194 2.783843 5.155515 6.497264 24 C 4.920036 5.545499 6.994401 5.290156 3.574140 25 C 5.581893 3.464106 3.998207 6.491669 6.157276 26 C 6.148231 6.642035 8.275870 6.582627 4.716053 27 C 5.194222 5.858396 7.019224 5.293083 4.109439 28 C 7.334995 7.787873 9.378125 7.641141 5.960171 29 C 6.552637 7.128925 8.285245 6.557595 5.491146 30 C 7.512742 8.005010 9.386612 7.634163 6.288139 31 C 8.884455 9.334645 10.684529 8.932041 7.696549 32 H 1.090399 2.801879 2.632332 2.152491 2.108864 33 H 2.847038 1.088493 3.444001 4.169687 2.625812 34 H 2.715827 1.085470 2.893235 4.193723 3.015669 35 H 2.153325 4.161706 3.516803 1.086999 2.720663 36 H 2.163783 4.222156 2.678459 1.088682 3.432408 37 H 2.157582 4.687468 3.994212 1.088447 2.727141 38 H 3.217930 2.428217 2.676496 3.756503 3.736845 39 H 3.718747 3.897134 2.125242 3.561652 4.885986 40 H 5.153798 5.039872 3.415774 5.639975 6.466154 41 H 5.587937 5.716724 3.414003 5.323912 6.974932 42 H 4.944827 2.859055 3.758622 6.230497 5.517225 43 H 4.933332 5.330103 7.130681 5.814600 3.485154 44 H 6.436051 4.443752 4.779768 7.212175 7.011278 45 H 6.334672 6.772615 8.533172 6.911550 4.843303 46 H 4.540589 5.304116 6.188355 4.506054 3.702657 47 H 8.272259 8.666131 10.353217 8.624352 6.853510 48 H 7.012702 7.594259 8.542612 6.864629 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619213 6.743747 0.000000 19 C 1.380356 2.780337 7.973489 0.000000 20 C 2.749484 1.388180 8.081505 2.420999 0.000000 21 C 3.411196 4.181977 6.837474 4.138599 4.803817 22 C 6.632000 7.218707 1.368586 7.986002 8.492540 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888504 7.715632 1.466494 9.231793 9.083907 25 C 4.525958 4.134935 7.348151 5.119646 4.765489 26 C 9.090182 9.062557 2.502832 10.451126 10.430095 27 C 8.093185 7.501552 2.474532 9.380404 8.865645 28 C 10.282680 10.052192 3.768504 11.633538 11.429616 29 C 9.409122 8.664374 3.750664 10.677799 10.015464 30 C 10.430342 9.878546 4.258801 11.741206 11.246269 31 C 11.773292 11.093283 5.685438 13.068106 12.448830 32 H 2.762543 3.831375 4.305309 3.980930 4.797666 33 H 4.117855 4.453414 3.632027 5.440120 5.703950 34 H 2.948167 4.200644 4.652242 4.234416 5.202574 35 H 4.557087 3.782186 4.045583 5.572182 4.940102 36 H 3.380220 2.937130 5.318562 4.155168 3.786874 37 H 4.559454 4.569072 4.300688 5.513001 5.517435 38 H 3.949044 2.841754 4.896194 4.994363 4.150327 39 H 3.343374 1.079620 6.517738 3.859914 2.142392 40 H 2.146494 3.859172 8.638270 1.078888 3.402966 41 H 3.828963 2.159402 8.837539 3.391557 1.079593 42 H 3.353978 4.695502 7.066775 4.018140 5.210609 43 H 7.544363 8.250337 2.210335 8.890058 9.512599 44 H 5.393431 4.647778 8.085989 5.858479 5.159875 45 H 9.205888 9.448165 2.733119 10.573886 10.793904 46 H 7.340242 6.554611 2.660498 8.578747 7.902921 47 H 11.206767 11.074424 4.640828 12.568402 12.452207 48 H 9.752115 8.752604 4.615231 10.962331 10.065375 21 22 23 24 25 21 C 0.000000 22 C 6.794849 0.000000 23 C 4.761407 8.801246 0.000000 24 C 7.897732 2.531738 9.738492 0.000000 25 C 2.087250 7.657522 5.201909 8.123935 0.000000 26 C 8.912006 3.017549 11.033363 1.399133 9.211096 27 C 8.144855 3.765027 9.693230 1.398743 8.035642 28 C 9.995893 4.397302 12.130001 2.417581 10.092648 29 C 9.316026 4.943855 10.919525 2.418359 9.028071 30 C 10.183245 5.202022 12.082847 2.792499 10.012883 31 C 11.438743 6.605202 13.347851 4.219156 11.126529 32 H 4.767298 4.221139 4.829872 5.677536 5.908266 33 H 3.238134 3.781273 6.088228 4.663586 3.880106 34 H 2.642261 4.407040 5.187305 5.938880 4.126775 35 H 6.316356 4.846943 5.700855 4.826874 6.494393 36 H 5.972334 5.788619 4.296147 6.344583 6.424868 37 H 6.863771 4.692652 5.909356 5.329432 7.510093 38 H 3.744357 5.590732 5.039702 5.600784 3.221238 39 H 4.667706 7.183086 3.362910 7.319407 4.212419 40 H 4.590472 8.503280 2.156440 9.960126 5.817959 41 H 5.634748 9.354097 2.137071 9.741059 5.273040 42 H 1.077113 6.822922 4.896194 8.239780 3.143660 43 H 7.510836 1.076284 9.768625 2.937796 8.441421 44 H 3.128142 8.504658 5.726856 8.733894 1.077067 45 H 8.999029 2.718872 11.276369 2.156666 9.516244 46 H 7.570011 4.027604 8.793651 2.139527 7.359040 47 H 10.825964 5.055028 13.115504 3.397024 10.980388 48 H 9.690971 5.882260 11.071106 3.398115 9.190968 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798887 6.118556 8.060099 7.492985 8.367613 33 H 5.703019 5.019583 6.813368 6.250735 7.053993 34 H 6.926549 6.458911 8.164601 7.770916 8.541758 35 H 6.179492 4.576005 7.105047 5.757869 6.928367 36 H 7.654758 6.269175 8.695754 7.498865 8.631327 37 H 6.517855 5.458040 7.591139 6.698831 7.673548 38 H 6.893544 5.307906 7.760129 6.386412 7.542544 39 H 8.694935 6.927790 9.576786 7.998606 9.270936 40 H 11.122725 10.214132 12.353505 11.538815 12.548569 41 H 11.112805 9.389712 12.037536 10.459825 11.744350 42 H 9.189137 8.640735 10.351837 9.866945 10.664725 43 H 2.907817 4.307816 4.240810 5.305470 5.281128 44 H 9.823838 8.506261 10.604101 9.391118 10.408769 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764341 0.000000 33 H 8.372367 3.318450 0.000000 34 H 9.911832 2.561016 1.772582 0.000000 35 H 8.163815 3.051389 4.246986 4.686940 0.000000 36 H 9.900563 2.502254 4.720186 4.512602 1.770709 37 H 8.970843 2.478025 4.895066 4.821553 1.768282 38 H 8.715578 4.021781 2.545521 3.482431 3.454948 39 H 10.417554 4.279213 4.488036 4.651784 3.449031 40 H 13.901899 4.516216 6.118420 4.701563 6.455079 41 H 12.882431 5.766744 6.551517 6.203976 5.486528 42 H 11.966163 4.685988 3.630044 2.540456 6.708442 43 H 6.613987 5.154432 4.596495 5.166900 5.905073 44 H 11.435227 6.842522 4.767330 5.174756 7.103107 45 H 4.570224 6.834379 5.857710 6.893414 6.666078 46 H 4.584428 5.546681 4.583406 6.002954 3.685514 47 H 2.667837 8.937480 7.673676 8.976843 8.132735 48 H 2.667356 8.015641 6.771171 8.334069 5.953156 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935818 4.793013 0.000000 39 H 3.063009 4.609912 2.380270 0.000000 40 H 4.976356 6.180879 5.966163 4.938723 0.000000 41 H 4.437153 6.202114 4.704954 2.493162 4.286208 42 H 6.206798 6.988935 4.556952 5.337487 4.234673 43 H 6.830250 5.665614 6.565848 8.234533 9.341548 44 H 7.102226 8.264603 3.738051 4.568026 6.585541 45 H 7.990462 6.771031 7.381303 9.192138 11.158457 46 H 5.410912 4.801489 4.454213 5.926762 9.462295 47 H 9.691134 8.522486 8.767273 10.625007 13.251741 48 H 7.718610 7.074497 6.512879 7.983337 11.879011 41 42 43 44 45 41 H 0.000000 42 H 6.127780 0.000000 43 H 10.392977 7.469417 0.000000 44 H 5.467090 4.156406 9.292250 0.000000 45 H 11.550017 9.156950 2.243607 10.206053 0.000000 46 H 8.379833 8.124966 4.776836 7.802318 4.282164 47 H 13.082075 11.137101 4.688177 11.499396 2.448148 48 H 10.403722 10.326793 6.323737 9.446160 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901101 0.0620182 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3310043716 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2911889053 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.chk" B after Tr= -0.000000 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3459. Iteration 1 A*A^-1 deviation from orthogonality is 4.48D-15 for 808 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3459. Iteration 1 A^-1*A deviation from orthogonality is 3.42D-15 for 808 239. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000666 -0.000003196 -0.000001971 2 9 0.000000465 -0.000003364 -0.000000716 3 9 0.000000066 0.000000046 -0.000000564 4 8 -0.000000256 0.000001470 0.000000631 5 7 -0.000000642 -0.000001872 0.000003035 6 7 0.000000160 0.000000087 -0.000001341 7 7 -0.000000723 0.000000044 0.000004108 8 7 -0.000000931 -0.000002225 0.000005071 9 7 -0.000000426 0.000004693 0.000000398 10 6 -0.000000051 -0.000000330 0.000000132 11 6 0.000000480 -0.000000652 -0.000001842 12 6 -0.000000157 -0.000001980 0.000001285 13 6 0.000000083 -0.000000192 -0.000000149 14 6 0.000000586 0.000001112 -0.000003059 15 6 0.000000424 -0.000001051 -0.000001834 16 6 0.000000320 -0.000001622 -0.000000735 17 6 -0.000000129 0.000001428 0.000000180 18 6 0.000000466 -0.000000674 -0.000001332 19 6 0.000000071 -0.000001703 -0.000000799 20 6 -0.000000070 0.000001537 0.000000027 21 6 -0.000000497 -0.000002797 0.000003605 22 6 0.000000445 -0.000002492 -0.000001661 23 6 0.000000168 -0.000000054 -0.000000266 24 6 0.000000107 0.000000447 -0.000001052 25 6 -0.000001140 -0.000000566 0.000004993 26 6 0.000000240 -0.000000185 -0.000001060 27 6 -0.000000045 0.000002311 -0.000000504 28 6 0.000000098 0.000000860 -0.000000759 29 6 -0.000000158 0.000003440 -0.000000199 30 6 -0.000000098 0.000002655 -0.000000214 31 6 -0.000000226 0.000003985 0.000000040 32 1 0.000000656 -0.000001828 -0.000002360 33 1 -0.000000243 -0.000001630 0.000001619 34 1 0.000000057 -0.000003116 0.000000765 35 1 0.000000380 0.000002171 -0.000002565 36 1 0.000000576 0.000001328 -0.000003200 37 1 0.000000901 0.000000704 -0.000004430 38 1 -0.000000454 0.000001457 0.000001876 39 1 -0.000000284 0.000002613 0.000000475 40 1 0.000000438 -0.000002890 -0.000001009 41 1 -0.000000243 0.000002791 0.000000242 42 1 -0.000000382 -0.000004164 0.000003066 43 1 0.000000582 -0.000003417 -0.000001661 44 1 -0.000001372 0.000000463 0.000006225 45 1 0.000000391 -0.000001661 -0.000001289 46 1 -0.000000078 0.000002868 -0.000000556 47 1 0.000000115 0.000000305 -0.000000716 48 1 -0.000000336 0.000004844 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006225 RMS 0.000001818 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 0.000000041 Search for a local minimum. Step number 182 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= 1.55D-11 DEPred=-1.69D-11 R=-9.14D-01 Trust test=-9.14D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18208 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-2.89007290D-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= 1.41320466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003205 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 -0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55475 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 -0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 -0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 -0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 -0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 -0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 -0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 -0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 -0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 -0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 -0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 0.00000 0.00000 0.00000 0.00000 1.86440 A3 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A4 1.91285 -0.00000 0.00000 -0.00000 -0.00000 1.91285 A5 2.26836 0.00000 0.00000 0.00000 0.00000 2.26836 A6 1.95327 0.00000 0.00000 0.00000 0.00000 1.95327 A7 1.79047 0.00000 0.00000 0.00000 0.00000 1.79047 A8 1.79172 0.00000 0.00000 0.00000 0.00000 1.79172 A9 1.87204 0.00000 0.00000 -0.00000 -0.00000 1.87203 A10 1.89699 -0.00000 0.00000 -0.00000 -0.00000 1.89699 A11 1.92939 0.00000 0.00000 0.00000 0.00000 1.92939 A12 1.92145 0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91218 -0.00000 0.00000 0.00000 0.00000 1.91219 A14 1.93088 -0.00000 0.00000 -0.00000 -0.00000 1.93088 A15 1.93906 -0.00000 0.00000 -0.00000 -0.00000 1.93906 A16 1.94827 0.00000 0.00000 -0.00000 -0.00000 1.94826 A17 1.85396 -0.00000 0.00000 0.00000 0.00000 1.85396 A18 1.92373 -0.00000 0.00000 0.00000 0.00000 1.92373 A19 1.91261 -0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.88394 0.00000 0.00000 0.00000 0.00000 1.88394 A21 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A22 1.90162 0.00000 0.00000 -0.00000 -0.00000 1.90162 A23 1.88101 0.00000 0.00000 0.00000 0.00000 1.88101 A24 1.89125 0.00000 0.00000 0.00000 0.00000 1.89126 A25 1.95427 0.00000 0.00000 0.00000 0.00000 1.95427 A26 1.90673 -0.00000 0.00000 0.00000 0.00000 1.90673 A27 2.13819 -0.00000 0.00000 -0.00000 -0.00000 2.13819 A28 2.11118 0.00000 0.00000 0.00000 0.00000 2.11118 A29 2.03382 -0.00000 0.00000 -0.00000 -0.00000 2.03382 A30 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A31 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 A32 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A33 1.90154 -0.00000 0.00000 -0.00000 -0.00000 1.90154 A34 1.89801 -0.00000 0.00000 -0.00000 -0.00000 1.89801 A35 1.89487 -0.00000 0.00000 -0.00000 -0.00000 1.89487 A36 1.98688 -0.00000 0.00000 -0.00000 -0.00000 1.98688 A37 2.11701 0.00000 0.00000 0.00000 0.00000 2.11701 A38 2.17928 -0.00000 0.00000 -0.00000 -0.00000 2.17928 A39 2.07532 -0.00000 0.00000 -0.00000 -0.00000 2.07532 A40 2.04815 0.00000 0.00000 -0.00000 -0.00000 2.04814 A41 2.15969 0.00000 0.00000 0.00000 0.00000 2.15969 A42 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A43 2.06007 0.00000 0.00000 0.00000 0.00000 2.06007 A44 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A45 2.00006 -0.00000 0.00000 -0.00000 -0.00000 2.00006 A46 2.07577 -0.00000 0.00000 -0.00000 -0.00000 2.07577 A47 2.20735 0.00000 0.00000 0.00000 0.00000 2.20735 A48 2.04396 -0.00000 0.00000 -0.00000 -0.00000 2.04396 A49 2.11342 -0.00000 0.00000 -0.00000 -0.00000 2.11342 A50 2.12580 0.00000 0.00000 0.00000 0.00000 2.12580 A51 2.06677 0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12228 -0.00000 0.00000 0.00000 0.00000 2.12228 A53 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A54 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A55 2.14138 -0.00000 0.00000 0.00000 0.00000 2.14138 A56 2.21589 -0.00000 0.00000 -0.00000 -0.00000 2.21589 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10740 -0.00000 0.00000 0.00000 0.00000 2.10740 A59 2.25156 0.00000 0.00000 -0.00000 -0.00000 2.25156 A60 2.06724 0.00000 0.00000 0.00000 0.00000 2.06724 A61 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A62 2.13285 0.00000 0.00000 0.00000 0.00000 2.13285 A63 2.12396 0.00000 0.00000 0.00000 0.00000 2.12396 A64 2.08457 -0.00000 0.00000 -0.00000 -0.00000 2.08457 A65 2.07466 -0.00000 0.00000 0.00000 0.00000 2.07466 A66 2.00363 -0.00000 0.00000 -0.00000 -0.00000 2.00363 A67 2.12317 0.00000 0.00000 0.00000 0.00000 2.12317 A68 2.15637 0.00000 0.00000 -0.00000 -0.00000 2.15637 A69 2.10857 0.00000 0.00000 -0.00000 -0.00000 2.10857 A70 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A71 2.07486 -0.00000 0.00000 0.00000 0.00000 2.07486 A72 2.10908 0.00000 0.00000 -0.00000 -0.00000 2.10908 A73 2.07370 -0.00000 0.00000 0.00000 0.00000 2.07370 A74 2.10040 -0.00000 0.00000 0.00000 0.00000 2.10040 A75 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A76 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A77 2.09308 -0.00000 0.00000 0.00000 0.00000 2.09308 A78 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A79 2.10072 -0.00000 0.00000 -0.00000 -0.00000 2.10072 A80 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A81 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A82 2.09419 0.00000 0.00000 0.00000 0.00000 2.09419 A83 2.09518 0.00000 0.00000 0.00000 0.00000 2.09518 A84 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 A85 3.14202 0.00000 0.00000 0.00000 0.00000 3.14203 D1 0.00568 -0.00000 0.00000 -0.00000 -0.00000 0.00568 D2 -3.13061 -0.00000 0.00000 -0.00000 -0.00000 -3.13061 D3 -0.00497 0.00000 0.00000 -0.00000 -0.00000 -0.00497 D4 3.13808 0.00000 0.00000 -0.00000 -0.00000 3.13808 D5 -2.89022 -0.00000 0.00000 0.00001 0.00001 -2.89022 D6 -0.81325 0.00000 0.00000 0.00001 0.00001 -0.81324 D7 1.30911 0.00000 0.00000 0.00001 0.00001 1.30911 D8 3.02682 -0.00000 0.00000 -0.00001 -0.00001 3.02681 D9 0.01442 -0.00000 0.00000 -0.00000 -0.00000 0.01442 D10 -1.01124 -0.00000 0.00000 -0.00001 -0.00001 -1.01125 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0.00000 -3.13968 D102 0.00713 -0.00000 0.00000 0.00001 0.00001 0.00713 D103 0.00222 -0.00000 0.00000 0.00000 0.00000 0.00222 D104 -3.13416 0.00000 0.00000 0.00001 0.00001 -3.13415 D105 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D106 0.00050 0.00000 0.00000 -0.00000 -0.00000 0.00050 D107 -0.00138 0.00000 0.00000 -0.00000 -0.00000 -0.00138 D108 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D109 -0.00166 0.00000 0.00000 -0.00000 -0.00000 -0.00167 D110 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D111 3.13478 -0.00000 0.00000 -0.00000 -0.00000 3.13478 D112 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D113 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D114 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D115 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D120 -0.00116 0.00000 0.00000 -0.00000 -0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.492305D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747131 -1.563746 2.599358 2 9 0 -3.557644 -0.956634 1.729427 3 9 0 -6.923124 -0.957286 -1.513416 4 8 0 -0.782902 0.324100 -1.209751 5 7 0 -2.191457 1.985875 0.816350 6 7 0 1.565470 -1.040959 0.233171 7 7 0 -1.983732 2.729478 -0.291349 8 7 0 -3.807524 3.454263 0.812057 9 7 0 8.668241 0.759128 -1.745520 10 6 0 -1.504159 -0.181148 -0.113043 11 6 0 -0.862868 -1.542489 0.272663 12 6 0 -1.381609 0.814058 1.060333 13 6 0 -2.968660 -0.393863 -0.487142 14 6 0 -0.774665 -2.470204 -0.935761 15 6 0 0.493711 -1.360414 0.886715 16 6 0 -3.929640 -0.773790 0.442627 17 6 0 -3.407231 -0.212301 -1.795935 18 6 0 2.658691 -0.932234 1.061399 19 6 0 -5.260511 -0.969867 0.133241 20 6 0 -4.733906 -0.398499 -2.159675 21 6 0 -3.287287 2.421184 1.450462 22 6 0 2.399405 -1.179292 2.382294 23 6 0 -5.637021 -0.774503 -1.183382 24 6 0 3.956225 -0.572927 0.480102 25 6 0 -2.977930 3.597058 -0.246073 26 6 0 5.120896 -0.526514 1.254026 27 6 0 4.038279 -0.268059 -0.882544 28 6 0 6.333169 -0.183593 0.688077 29 6 0 5.245835 0.075475 -1.460244 30 6 0 6.401982 0.119866 -0.675909 31 6 0 7.652169 0.472699 -1.265733 32 1 0 -1.515923 -1.984383 1.025803 33 1 0 -0.339418 1.116163 1.146272 34 1 0 -1.705997 0.376729 1.999354 35 1 0 -0.102077 -2.047176 -1.677542 36 1 0 -1.756502 -2.606811 -1.385829 37 1 0 -0.393708 -3.443794 -0.632924 38 1 0 -1.027707 1.260012 -1.300198 39 1 0 -2.679604 0.076312 -2.539467 40 1 0 -5.971671 -1.260289 0.890806 41 1 0 -5.066791 -0.256779 -3.176840 42 1 0 -3.654570 1.967349 2.355619 43 1 0 3.074142 -1.158186 3.220549 44 1 0 -3.100060 4.356497 -1.000004 45 1 0 5.085393 -0.764361 2.307542 46 1 0 3.139036 -0.303960 -1.478835 47 1 0 7.227485 -0.151389 1.293078 48 1 0 5.300237 0.310022 -2.513428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433560 0.000000 3 F 8.724420 4.673594 0.000000 4 O 4.518216 4.240076 6.279848 0.000000 5 N 4.941076 3.370243 6.039758 2.974998 0.000000 6 N 2.557699 5.337808 8.666821 3.075753 4.859663 7 N 5.851972 4.488670 6.283572 2.841004 1.350219 8 N 7.008548 4.512207 5.880183 4.799371 2.183541 9 N 9.328327 12.825418 15.687275 9.476307 11.225022 10 C 3.786423 2.865811 5.650541 1.406505 2.456042 11 C 2.829498 3.118847 6.345017 2.384973 3.809213 12 C 3.543175 2.884123 6.361621 2.398289 1.445178 13 C 4.970133 2.361524 4.124132 2.411467 2.822462 14 C 3.954060 4.139939 6.358156 2.807716 4.993380 15 C 1.743190 4.157725 7.805932 2.976994 4.291006 16 C 5.210346 1.351913 3.580603 3.719902 3.282788 17 C 6.197074 3.606222 3.605042 2.741977 3.624103 18 C 2.533414 6.252174 9.921767 4.310575 5.665628 19 C 6.521210 2.334039 2.340068 4.850459 4.315338 20 C 7.351732 4.101246 2.350015 4.127340 4.583231 21 C 5.785858 3.400083 5.780825 4.212652 1.338818 22 C 1.710243 5.996853 10.106205 5.028921 5.791932 23 C 7.462535 3.583495 1.340296 4.976956 4.846702 24 C 3.971303 7.626682 11.067162 5.110732 6.667423 25 C 6.971833 4.997477 6.157334 4.056979 2.084033 26 C 4.692077 8.702188 12.365384 6.453571 7.744299 27 C 4.963275 8.061922 11.001154 4.868419 6.839304 28 C 6.063137 9.975479 13.460106 7.382274 8.797289 29 C 6.277400 9.420217 12.212820 6.039058 8.009109 30 C 6.748278 10.302361 13.394779 7.207583 8.919419 31 C 8.171021 11.690761 14.647367 8.436565 10.174564 32 H 2.788265 2.391649 6.061385 3.296075 4.032762 33 H 3.236350 3.872149 7.397183 2.524854 2.072510 34 H 3.184853 2.297676 6.429429 3.339645 2.055364 35 H 4.387109 4.973697 6.909521 2.511035 5.181748 36 H 4.820568 3.958790 5.425052 3.093402 5.111903 37 H 3.909442 4.666600 7.042106 3.831609 5.900306 38 H 5.131296 4.526889 6.302207 0.971618 2.522096 39 H 6.390604 4.478995 4.486488 2.329597 3.891816 40 H 6.939275 2.573522 2.603335 5.817727 4.983287 41 H 8.299055 5.180616 2.589143 4.749586 5.407644 42 H 5.648276 2.991853 5.848620 4.864011 2.123768 43 H 2.442404 6.800342 11.063277 6.058177 6.587247 44 H 7.924996 5.990704 6.566254 4.655475 3.121626 45 H 4.420938 8.664484 12.603230 6.927697 7.920859 46 H 4.892845 7.454157 10.083407 3.981013 6.239021 47 H 6.759890 10.823948 14.448724 8.405745 9.670142 48 H 7.098053 9.902944 12.329503 6.221282 8.367879 6 7 8 9 10 6 N 0.000000 7 N 5.204628 0.000000 8 N 7.029309 2.251451 0.000000 9 N 7.589788 10.929841 13.017283 0.000000 10 C 3.206518 2.955255 4.401990 10.345376 0.000000 11 C 2.479903 4.452432 5.824901 10.010621 1.553471 12 C 3.579184 2.420420 3.594076 10.434333 1.543458 13 C 4.636369 3.280805 4.147250 11.761393 1.526421 14 C 2.980834 5.377156 6.881309 10.012630 2.539449 15 C 1.295314 4.924711 6.456571 8.845567 2.526196 16 C 5.505586 4.074084 4.245918 12.878059 2.557919 17 C 5.434307 3.597804 4.517250 12.114587 2.540626 18 C 1.375832 6.065489 7.817637 6.845012 4.390075 19 C 6.827082 4.960112 4.705835 14.160836 3.846155 20 C 6.769091 4.564903 4.953094 13.458423 3.829779 21 C 6.084199 2.197318 1.321159 12.486447 3.520827 22 C 2.309396 6.452808 7.903255 7.752072 4.739283 23 C 7.345304 5.140051 5.021085 14.398212 4.310249 24 C 2.448620 6.839891 8.752385 5.378741 5.506460 25 C 6.510250 1.320293 1.352130 12.080376 4.057652 26 C 3.734683 7.966518 9.785632 4.820146 6.773441 27 C 2.820812 6.752730 8.847823 4.820413 5.596276 28 C 4.865488 8.866572 10.774183 3.501954 7.878166 29 C 4.202281 7.789524 9.926876 3.501660 6.887904 30 C 5.056262 8.790800 10.842797 2.586243 7.931865 31 C 6.448704 9.944499 12.022125 1.159586 9.251732 32 H 3.318628 4.916729 5.905590 10.905240 2.132783 33 H 3.019193 2.715384 4.195970 9.467199 2.150700 34 H 3.978911 3.295434 3.911177 11.036082 2.194125 35 H 2.728371 5.317761 7.084791 9.208606 2.809902 36 H 4.013546 5.452110 6.765649 10.960574 2.750909 37 H 3.219024 6.383897 7.831047 10.050938 3.485432 38 H 3.790812 2.022645 4.123559 9.719085 1.926989 39 H 5.191962 3.546487 4.890345 11.396059 2.708411 40 H 7.568955 5.763627 5.188134 15.011838 4.704351 41 H 7.498666 5.171948 5.591859 13.846726 4.699460 42 H 6.387763 3.221642 2.148695 13.043420 3.915942 43 H 3.348770 7.282132 8.627447 7.722168 5.747023 44 H 7.240195 2.096561 2.144317 12.328413 4.891199 45 H 4.095043 8.302631 9.955764 5.620065 7.044257 46 H 2.439312 6.070801 8.223571 5.636788 4.841460 47 H 5.828650 9.780405 11.619102 3.483948 8.844189 48 H 4.828814 7.990470 10.192959 3.483507 7.232074 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524377 0.000000 14 C 1.526015 3.890905 3.053861 0.000000 15 C 1.500173 2.876681 3.848340 2.482303 0.000000 16 C 3.166208 3.065172 1.390071 3.838182 4.484125 17 C 3.538683 3.648948 1.392209 3.573294 4.871562 18 C 3.660040 4.401541 5.861306 4.259335 2.213818 19 C 4.436957 4.368954 2.443202 4.849390 5.816469 20 C 4.712739 4.803814 2.431764 4.633089 6.126479 21 C 4.793299 2.523224 3.432247 5.994414 5.377196 22 C 3.901908 4.474046 6.137319 4.769765 2.429245 23 C 5.049990 5.066192 2.783843 5.155504 6.497266 24 C 4.920035 5.545527 6.994402 5.290146 3.574139 25 C 5.581892 3.464106 3.998206 6.491665 6.157274 26 C 6.148229 6.642080 8.275880 6.582609 4.716052 27 C 5.194220 5.858408 7.019214 5.293081 4.109438 28 C 7.334993 7.787919 9.378133 7.641122 5.960170 29 C 6.552635 7.128943 8.285236 6.557590 5.491145 30 C 7.512740 8.005044 9.386612 7.634150 6.288139 31 C 8.884453 9.334680 10.684528 8.932026 7.696548 32 H 1.090399 2.801875 2.632338 2.152491 2.108865 33 H 2.847038 1.088493 3.444000 4.169692 2.625816 34 H 2.715829 1.085470 2.893233 4.193722 3.015683 35 H 2.153325 4.161708 3.516788 1.086999 2.720665 36 H 2.163783 4.222155 2.678452 1.088682 3.432408 37 H 2.157582 4.687469 3.994210 1.088447 2.727139 38 H 3.217930 2.428214 2.676501 3.756509 3.736835 39 H 3.718752 3.897129 2.125242 3.561658 4.885983 40 H 5.153795 5.039873 3.415774 5.639957 6.466158 41 H 5.587941 5.716720 3.414003 5.323911 6.974932 42 H 4.944822 2.859056 3.758601 6.230482 5.517238 43 H 4.933333 5.330103 7.130682 5.814604 3.485154 44 H 6.436050 4.443752 4.779771 7.212173 7.011274 45 H 6.334669 6.772670 8.533188 6.911526 4.843302 46 H 4.540588 5.304109 6.188335 4.506062 3.702657 47 H 8.272257 8.666185 10.353230 8.624328 6.853509 48 H 7.012700 7.594267 8.542596 6.864629 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619221 6.743743 0.000000 19 C 1.380356 2.780337 7.973496 0.000000 20 C 2.749483 1.388180 8.081502 2.420999 0.000000 21 C 3.411188 4.181952 6.837501 4.138588 4.803790 22 C 6.632009 7.218704 1.368586 7.986013 8.492540 23 C 2.357765 2.379759 8.595508 1.383266 1.382079 24 C 7.888511 7.715625 1.466493 9.231798 9.083899 25 C 4.525966 4.134923 7.348160 5.119654 4.765479 26 C 9.090199 9.062557 2.502832 10.451140 10.430094 27 C 8.093181 7.501534 2.474532 9.380397 8.865625 28 C 10.282695 10.052190 3.768504 11.633549 11.429611 29 C 9.409118 8.664355 3.750663 10.677791 10.015442 30 C 10.430347 9.878534 4.258801 11.741208 11.246255 31 C 11.773297 11.093271 5.685438 13.068107 12.448814 32 H 2.762546 3.831387 4.305309 3.980936 4.797678 33 H 4.117855 4.453412 3.632050 5.440120 5.703947 34 H 2.948166 4.200640 4.652273 4.234415 5.202570 35 H 4.557068 3.782172 4.045582 5.572160 4.940084 36 H 3.380199 2.937136 5.318559 4.155146 3.786873 37 H 4.559446 4.569076 4.300675 5.512993 5.517437 38 H 3.949050 2.841759 4.896183 4.994370 4.150333 39 H 3.343374 1.079620 6.517729 3.859915 2.142392 40 H 2.146494 3.859172 8.638279 1.078888 3.402966 41 H 3.828962 2.159402 8.837532 3.391557 1.079593 42 H 3.353959 4.695471 7.066813 4.018114 5.210573 43 H 7.544373 8.250333 2.210335 8.890071 9.512599 44 H 5.393443 4.647771 8.085992 5.858493 5.159871 45 H 9.205912 9.448172 2.733118 10.573908 10.793910 46 H 7.340227 6.554583 2.660498 8.578730 7.902891 47 H 11.206788 11.074425 4.640827 12.568420 12.452206 48 H 9.752104 8.752577 4.615231 10.962316 10.065345 21 22 23 24 25 21 C 0.000000 22 C 6.794865 0.000000 23 C 4.761386 8.801252 0.000000 24 C 7.897769 2.531738 9.738489 0.000000 25 C 2.087251 7.657517 5.201909 8.123953 0.000000 26 C 8.912073 3.017552 11.033369 1.399133 9.211142 27 C 8.144867 3.765026 9.693215 1.398743 8.035634 28 C 9.995962 4.397304 12.130003 2.417581 10.092696 29 C 9.316046 4.943854 10.919508 2.418359 9.028071 30 C 10.183292 5.202022 12.082839 2.792499 10.012910 31 C 11.438793 6.605202 13.347841 4.219156 11.126560 32 H 4.767293 4.221141 4.829882 5.677534 5.908267 33 H 3.238138 3.781271 6.088226 4.663621 3.880105 34 H 2.642263 4.407059 5.187301 5.938917 4.126776 35 H 6.316344 4.846947 5.700833 4.826867 6.494383 36 H 5.972318 5.788621 4.296133 6.344575 6.424867 37 H 6.863764 4.692653 5.909352 5.329411 7.510090 38 H 3.744349 5.590710 5.039709 5.600778 3.221231 39 H 4.667680 7.183077 3.362910 7.319394 4.212399 40 H 4.590466 8.503294 2.156441 9.960134 5.817972 41 H 5.634717 9.354094 2.137071 9.741046 5.273025 42 H 1.077113 6.822952 4.896160 8.239828 3.143660 43 H 7.510850 1.076284 9.768632 2.937797 8.441409 44 H 3.128142 8.504646 5.726862 8.733905 1.077067 45 H 8.999114 2.718876 11.276383 2.156665 9.516307 46 H 7.569994 4.027602 8.793627 2.139527 7.359003 47 H 10.826049 5.055031 13.115511 3.397024 10.980453 48 H 9.690975 5.882259 11.071080 3.398115 9.190949 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798884 6.118555 8.060095 7.492984 8.367610 33 H 5.703072 5.019602 6.813422 6.250761 7.054036 34 H 6.926603 6.458932 8.164655 7.770942 8.541799 35 H 6.179478 4.576005 7.105032 5.757866 6.928356 36 H 7.654742 6.269174 8.695738 7.498861 8.631316 37 H 6.517819 5.458032 7.591102 6.698818 7.673521 38 H 6.893552 5.307886 7.760137 6.386398 7.542543 39 H 8.694929 6.927766 9.576777 7.998581 9.270919 40 H 11.122742 10.214127 12.353520 11.538810 12.548574 41 H 11.112799 9.389687 12.037526 10.459796 11.744329 42 H 9.189215 8.640757 10.351917 9.866975 10.664783 43 H 2.907821 4.307814 4.240814 5.305468 5.281129 44 H 9.823878 8.506245 10.604143 9.391109 10.408789 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764338 0.000000 33 H 8.372412 3.318443 0.000000 34 H 9.911875 2.561012 1.772583 0.000000 35 H 8.163803 3.051389 4.246996 4.686943 0.000000 36 H 9.900551 2.502252 4.720191 4.512597 1.770709 37 H 8.970814 2.478027 4.895069 4.821554 1.768281 38 H 8.715578 4.021782 2.545516 3.482428 3.454949 39 H 10.417536 4.279225 4.488033 4.651780 3.449023 40 H 13.901904 4.516219 6.118420 4.701562 6.455055 41 H 12.882407 5.766757 6.551513 6.203971 5.486511 42 H 11.966224 4.685980 3.630051 2.540460 6.708428 43 H 6.613989 5.154435 4.596485 5.166914 5.905079 44 H 11.435250 6.842525 4.767327 5.174757 7.103097 45 H 4.570224 6.834375 5.857772 6.893478 6.666059 46 H 4.584428 5.546681 4.583403 6.002956 3.685526 47 H 2.667837 8.937476 7.673739 8.976906 8.132716 48 H 2.667356 8.015640 6.771187 8.334084 5.953158 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935835 4.793016 0.000000 39 H 3.063029 4.609921 2.380272 0.000000 40 H 4.976327 6.180867 5.966170 4.938723 0.000000 41 H 4.437159 6.202119 4.704959 2.493162 4.286208 42 H 6.206773 6.988925 4.556943 5.337457 4.234652 43 H 6.830253 5.665619 6.565820 8.234522 9.341566 44 H 7.102230 8.264601 3.738045 4.568010 6.585560 45 H 7.990441 6.770986 7.381319 9.192138 11.158483 46 H 5.410921 4.801501 4.454175 5.926729 9.462280 47 H 9.691113 8.522442 8.767288 10.625002 13.251763 48 H 7.718612 7.074493 6.512856 7.983305 11.878998 41 42 43 44 45 41 H 0.000000 42 H 6.127741 0.000000 43 H 10.392974 7.469447 0.000000 44 H 5.467079 4.156406 9.292231 0.000000 45 H 11.550018 9.157047 2.243616 10.206111 0.000000 46 H 8.379800 8.124960 4.776832 7.802273 4.282163 47 H 13.082068 11.137198 4.688182 11.499455 2.448149 48 H 10.403685 10.326806 6.323735 9.446132 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901103 0.0620181 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3309223240 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2911068392 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.chk" B after Tr= 0.000000 0.000000 -0.000002 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1643. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 808 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 3.15D-15 for 1295 811. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000631 -0.000003338 -0.000002106 2 9 0.000000323 -0.000003265 -0.000000950 3 9 0.000000164 0.000000047 -0.000000484 4 8 -0.000000186 0.000001255 0.000000666 5 7 -0.000000328 -0.000001471 0.000002967 6 7 0.000000367 0.000000154 -0.000001438 7 7 -0.000000951 -0.000000452 0.000003704 8 7 -0.000000941 -0.000002140 0.000005101 9 7 -0.000000360 0.000004876 0.000000345 10 6 0.000000086 -0.000000229 -0.000000118 11 6 0.000000395 -0.000000560 -0.000001811 12 6 -0.000000176 -0.000001639 0.000001385 13 6 -0.000000029 -0.000000206 -0.000000154 14 6 0.000000602 0.000000920 -0.000003143 15 6 0.000000396 -0.000001057 -0.000001606 16 6 0.000000143 -0.000001819 -0.000000353 17 6 -0.000000116 0.000001409 0.000000152 18 6 0.000000211 -0.000000696 -0.000001366 19 6 0.000000500 -0.000001648 -0.000000531 20 6 -0.000000133 0.000001521 0.000000012 21 6 -0.000000764 -0.000002959 0.000003640 22 6 0.000000589 -0.000002455 -0.000001612 23 6 -0.000000044 0.000000003 -0.000000615 24 6 0.000000285 0.000000510 -0.000000881 25 6 -0.000000973 -0.000000461 0.000005424 26 6 0.000000236 -0.000000263 -0.000000967 27 6 -0.000000003 0.000002325 -0.000000717 28 6 0.000000072 0.000000875 -0.000000554 29 6 -0.000000220 0.000003411 -0.000000275 30 6 -0.000000140 0.000002780 -0.000000360 31 6 -0.000000331 0.000003678 0.000000143 32 1 0.000000620 -0.000001764 -0.000002418 33 1 -0.000000247 -0.000001627 0.000001684 34 1 0.000000034 -0.000003183 0.000000789 35 1 0.000000426 0.000002216 -0.000002604 36 1 0.000000610 0.000001357 -0.000003160 37 1 0.000000882 0.000000748 -0.000004408 38 1 -0.000000554 0.000001415 0.000001927 39 1 -0.000000270 0.000002617 0.000000472 40 1 0.000000358 -0.000002886 -0.000001027 41 1 -0.000000226 0.000002782 0.000000231 42 1 -0.000000352 -0.000004177 0.000003079 43 1 0.000000598 -0.000003425 -0.000001696 44 1 -0.000001321 0.000000423 0.000006190 45 1 0.000000399 -0.000001615 -0.000001393 46 1 -0.000000065 0.000002837 -0.000000544 47 1 0.000000145 0.000000336 -0.000000699 48 1 -0.000000341 0.000004841 0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006190 RMS 0.000001818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000048 Search for a local minimum. Step number 183 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= -1.23D-11 DEPred=-1.49D-11 R= 8.23D-01 Trust test= 8.23D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-3.67004229D-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= 1.41320464D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003099 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55475 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 -0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 -0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 -0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 -0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 -0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 -0.00000 0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 0.00000 0.00000 0.00000 0.00000 2.64378 R48 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 -0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 0.00000 0.00000 0.00000 0.00000 1.56033 A2 1.86440 -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 0.000172 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.457498D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747126 -1.563792 2.599339 2 9 0 -3.557636 -0.956617 1.729432 3 9 0 -6.923139 -0.957266 -1.513386 4 8 0 -0.782907 0.324086 -1.209772 5 7 0 -2.191437 1.985872 0.816343 6 7 0 1.565465 -1.040964 0.233161 7 7 0 -1.983730 2.729467 -0.291364 8 7 0 -3.807488 3.454276 0.812081 9 7 0 8.668236 0.759170 -1.745491 10 6 0 -1.504158 -0.181156 -0.113057 11 6 0 -0.862873 -1.542500 0.272645 12 6 0 -1.381592 0.814050 1.060316 13 6 0 -2.968664 -0.393863 -0.487145 14 6 0 -0.774671 -2.470213 -0.935781 15 6 0 0.493706 -1.360432 0.886700 16 6 0 -3.929639 -0.773778 0.442634 17 6 0 -3.407242 -0.212307 -1.795936 18 6 0 2.658685 -0.932247 1.061392 19 6 0 -5.260513 -0.969847 0.133259 20 6 0 -4.733921 -0.398498 -2.159665 21 6 0 -3.287248 2.421193 1.450478 22 6 0 2.399398 -1.179327 2.382283 23 6 0 -5.637032 -0.774489 -1.183364 24 6 0 3.956219 -0.572928 0.480103 25 6 0 -2.977916 3.597059 -0.246068 26 6 0 5.120879 -0.526469 1.254043 27 6 0 4.038286 -0.268094 -0.882550 28 6 0 6.333152 -0.183539 0.688101 29 6 0 5.245842 0.075449 -1.460243 30 6 0 6.401977 0.119884 -0.675893 31 6 0 7.652165 0.472728 -1.265709 32 1 0 -1.515930 -1.984393 1.025783 33 1 0 -0.339398 1.116150 1.146246 34 1 0 -1.705972 0.376723 1.999341 35 1 0 -0.102075 -2.047188 -1.677557 36 1 0 -1.756507 -2.606810 -1.385855 37 1 0 -0.393725 -3.443807 -0.632944 38 1 0 -1.027715 1.259997 -1.300222 39 1 0 -2.679619 0.076297 -2.539475 40 1 0 -5.971671 -1.260260 0.890830 41 1 0 -5.066813 -0.256783 -3.176829 42 1 0 -3.654515 1.967366 2.355645 43 1 0 3.074135 -1.158236 3.220539 44 1 0 -3.100056 4.356495 -0.999999 45 1 0 5.085366 -0.764285 2.307565 46 1 0 3.139052 -0.304030 -1.478852 47 1 0 7.227460 -0.151298 1.293113 48 1 0 5.300254 0.309969 -2.513432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433551 0.000000 3 F 8.724410 4.673594 0.000000 4 O 4.518231 4.240076 6.279848 0.000000 5 N 4.941087 3.370233 6.039760 2.975001 0.000000 6 N 2.557699 5.337799 8.666823 3.075755 4.859645 7 N 5.851992 4.488654 6.283557 2.841004 1.350219 8 N 7.008552 4.512199 5.880202 4.799383 2.183541 9 N 9.328327 12.825403 15.687288 9.476307 11.224985 10 C 3.786430 2.865812 5.650542 1.406505 2.456043 11 C 2.829497 3.118852 6.345016 2.384973 3.809212 12 C 3.543185 2.884119 6.361623 2.398289 1.445177 13 C 4.970132 2.361524 4.124132 2.411467 2.822464 14 C 3.954053 4.139955 6.358167 2.807711 4.993381 15 C 1.743189 4.157720 7.805930 2.977002 4.291002 16 C 5.210339 1.351913 3.580603 3.719902 3.282785 17 C 6.197074 3.606222 3.605042 2.741977 3.624110 18 C 2.533413 6.252160 9.921766 4.310582 5.665611 19 C 6.521200 2.334039 2.340068 4.850459 4.315335 20 C 7.351728 4.101246 2.350015 4.127340 4.583238 21 C 5.785859 3.400077 5.780846 4.212661 1.338818 22 C 1.710243 5.996838 10.106198 5.028934 5.791927 23 C 7.462527 3.583495 1.340296 4.976956 4.846705 24 C 3.971303 7.626668 11.067165 5.110737 6.667398 25 C 6.971847 4.997463 6.157333 4.056987 2.084032 26 C 4.692076 8.702163 12.365379 6.453566 7.744250 27 C 4.963277 8.061919 11.001170 4.868434 6.839302 28 C 6.063136 9.975455 13.460106 7.382270 8.797239 29 C 6.277401 9.420213 12.212838 6.039071 8.009100 30 C 6.748278 10.302346 13.394789 7.207586 8.919386 31 C 8.171021 11.690746 14.647379 8.436568 10.174529 32 H 2.788262 2.391654 6.061376 3.296074 4.032763 33 H 3.236372 3.872147 7.397184 2.524854 2.072510 34 H 3.184852 2.297674 6.429433 3.339645 2.055364 35 H 4.387101 4.973713 6.909543 2.511035 5.181751 36 H 4.820564 3.958815 5.425066 3.093388 5.111904 37 H 3.909431 4.666612 7.042110 3.831607 5.900306 38 H 5.131317 4.526885 6.302199 0.971618 2.522101 39 H 6.390608 4.478994 4.486488 2.329597 3.891827 40 H 6.939263 2.573523 2.603334 5.817727 4.983281 41 H 8.299052 5.180616 2.589144 4.749586 5.407653 42 H 5.648266 2.991856 5.848655 4.864021 2.123768 43 H 2.442404 6.800326 11.063268 6.058193 6.587247 44 H 7.925013 5.990687 6.566246 4.655481 3.121625 45 H 4.420936 8.664451 12.603218 6.927687 7.920793 46 H 4.892847 7.454165 10.083431 3.981042 6.239045 47 H 6.759888 10.823918 14.448718 8.405736 9.670078 48 H 7.098054 9.902946 12.329530 6.221300 8.367884 6 7 8 9 10 6 N 0.000000 7 N 5.204619 0.000000 8 N 7.029293 2.251452 0.000000 9 N 7.589789 10.929819 13.017237 0.000000 10 C 3.206512 2.955251 4.401997 10.345369 0.000000 11 C 2.479904 4.452429 5.824905 10.010624 1.553470 12 C 3.579163 2.420419 3.594076 10.434300 1.543458 13 C 4.636368 3.280794 4.147262 11.761393 1.526422 14 C 2.980842 5.377152 6.881320 10.012644 2.539450 15 C 1.295314 4.924713 6.456567 8.845568 2.526197 16 C 5.505583 4.074069 4.245922 12.878054 2.557920 17 C 5.434310 3.597799 4.517276 12.114598 2.540626 18 C 1.375832 6.065485 7.817617 6.845012 4.390072 19 C 6.827080 4.960095 4.705842 14.160836 3.846156 20 C 6.769095 4.564894 4.953122 13.458438 3.829779 21 C 6.084177 2.197318 1.321159 12.486398 3.520834 22 C 2.309396 6.452819 7.903243 7.752071 4.739285 23 C 7.345306 5.140037 5.021104 14.398222 4.310249 24 C 2.448621 6.839881 8.752356 5.378741 5.506455 25 C 6.510240 1.320293 1.352130 12.080346 4.057655 26 C 3.734685 7.966484 9.785571 4.820146 6.773427 27 C 2.820812 6.752744 8.847824 4.820413 5.596281 28 C 4.865489 8.866537 10.774120 3.501954 7.878153 29 C 4.202281 7.789531 9.926868 3.501660 6.887906 30 C 5.056263 8.790783 10.842759 2.586243 7.931859 31 C 6.448705 9.944481 12.022084 1.159586 9.251725 32 H 3.318629 4.916725 5.905593 10.905243 2.132782 33 H 3.019166 2.715390 4.195968 9.467156 2.150701 34 H 3.978885 3.295434 3.911175 11.036042 2.194125 35 H 2.728374 5.317762 7.084807 9.208617 2.809906 36 H 4.013551 5.452099 6.765663 10.960585 2.750907 37 H 3.219040 6.383894 7.831055 10.050966 3.485432 38 H 3.790814 2.022647 4.123569 9.719082 1.926987 39 H 5.191967 3.546487 4.890374 11.396076 2.708411 40 H 7.568953 5.763608 5.188134 15.011834 4.704352 41 H 7.498672 5.171942 5.591892 13.846749 4.699460 42 H 6.387736 3.221642 2.148695 13.043360 3.915951 43 H 3.348770 7.282149 8.627437 7.722167 5.747027 44 H 7.240189 2.096561 2.144317 12.328390 4.891199 45 H 4.095046 8.302581 9.955681 5.620064 7.044237 46 H 2.439311 6.070842 8.223603 5.636787 4.841476 47 H 5.828652 9.780357 11.619020 3.483949 8.844171 48 H 4.828814 7.990493 10.192972 3.483507 7.232083 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524379 0.000000 14 C 1.526015 3.890905 3.053868 0.000000 15 C 1.500173 2.876675 3.848339 2.482303 0.000000 16 C 3.166210 3.065171 1.390071 3.838195 4.484122 17 C 3.538680 3.648951 1.392209 3.573295 4.871563 18 C 3.660041 4.401521 5.861303 4.259339 2.213818 19 C 4.436959 4.368954 2.443201 4.849404 5.816466 20 C 4.712737 4.803818 2.431764 4.633094 6.126479 21 C 4.793303 2.523224 3.432261 5.994424 5.377188 22 C 3.901907 4.474040 6.137317 4.769764 2.429245 23 C 5.049990 5.066194 2.783843 5.155515 6.497265 24 C 4.920036 5.545501 6.994401 5.290155 3.574140 25 C 5.581893 3.464106 3.998207 6.491670 6.157276 26 C 6.148231 6.642037 8.275870 6.582627 4.716053 27 C 5.194222 5.858399 7.019224 5.293082 4.109439 28 C 7.334995 7.787876 9.378125 7.641140 5.960172 29 C 6.552637 7.128929 8.285245 6.557593 5.491146 30 C 7.512742 8.005014 9.386612 7.634162 6.288140 31 C 8.884455 9.334649 10.684529 8.932039 7.696549 32 H 1.090399 2.801879 2.632332 2.152491 2.108864 33 H 2.847038 1.088493 3.444001 4.169688 2.625812 34 H 2.715827 1.085470 2.893235 4.193722 3.015670 35 H 2.153325 4.161707 3.516802 1.086999 2.720663 36 H 2.163783 4.222155 2.678458 1.088682 3.432408 37 H 2.157582 4.687468 3.994212 1.088447 2.727142 38 H 3.217930 2.428217 2.676496 3.756503 3.736844 39 H 3.718748 3.897133 2.125242 3.561653 4.885986 40 H 5.153798 5.039873 3.415774 5.639974 6.466155 41 H 5.587937 5.716724 3.414003 5.323913 6.974932 42 H 4.944827 2.859054 3.758622 6.230497 5.517226 43 H 4.933332 5.330101 7.130680 5.814601 3.485154 44 H 6.436051 4.443752 4.779768 7.212176 7.011278 45 H 6.334672 6.772615 8.533172 6.911550 4.843304 46 H 4.540589 5.304121 6.188356 4.506052 3.702658 47 H 8.272259 8.666133 10.353217 8.624351 6.853511 48 H 7.012702 7.594264 8.542612 6.864627 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619214 6.743746 0.000000 19 C 1.380356 2.780337 7.973490 0.000000 20 C 2.749484 1.388180 8.081505 2.420999 0.000000 21 C 3.411196 4.181976 6.837475 4.138599 4.803816 22 C 6.632000 7.218706 1.368586 7.986003 8.492540 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888505 7.715631 1.466494 9.231793 9.083906 25 C 4.525958 4.134934 7.348152 5.119645 4.765488 26 C 9.090183 9.062556 2.502832 10.451127 10.430094 27 C 8.093186 7.501552 2.474533 9.380405 8.865644 28 C 10.282681 10.052191 3.768504 11.633538 11.429615 29 C 9.409122 8.664373 3.750664 10.677799 10.015463 30 C 10.430342 9.878544 4.258801 11.741207 11.246268 31 C 11.773292 11.093282 5.685438 13.068106 12.448829 32 H 2.762543 3.831377 4.305309 3.980931 4.797667 33 H 4.117855 4.453414 3.632028 5.440120 5.703949 34 H 2.948167 4.200643 4.652244 4.234416 5.202574 35 H 4.557086 3.782186 4.045582 5.572181 4.940102 36 H 3.380219 2.937130 5.318562 4.155166 3.786874 37 H 4.559453 4.569073 4.300687 5.513000 5.517435 38 H 3.949045 2.841754 4.896192 4.994363 4.150327 39 H 3.343374 1.079620 6.517736 3.859914 2.142392 40 H 2.146494 3.859172 8.638271 1.078888 3.402966 41 H 3.828963 2.159402 8.837538 3.391557 1.079594 42 H 3.353979 4.695502 7.066777 4.018140 5.210609 43 H 7.544363 8.250336 2.210335 8.890059 9.512599 44 H 5.393431 4.647777 8.085989 5.858479 5.159874 45 H 9.205889 9.448164 2.733119 10.573887 10.793903 46 H 7.340243 6.554611 2.660498 8.578747 7.902919 47 H 11.206768 11.074422 4.640828 12.568403 12.452205 48 H 9.752116 8.752603 4.615231 10.962331 10.065374 21 22 23 24 25 21 C 0.000000 22 C 6.794848 0.000000 23 C 4.761406 8.801247 0.000000 24 C 7.897734 2.531738 9.738492 0.000000 25 C 2.087250 7.657519 5.201908 8.123937 0.000000 26 C 8.912009 3.017549 11.033363 1.399133 9.211097 27 C 8.144859 3.765027 9.693229 1.398743 8.035646 28 C 9.995897 4.397302 12.130000 2.417581 10.092650 29 C 9.316031 4.943855 10.919524 2.418359 9.028076 30 C 10.183249 5.202022 12.082846 2.792499 10.012887 31 C 11.438748 6.605202 13.347850 4.219156 11.126533 32 H 4.767297 4.221139 4.829874 5.677536 5.908266 33 H 3.238134 3.781271 6.088228 4.663589 3.880106 34 H 2.642261 4.407040 5.187305 5.938883 4.126774 35 H 6.316357 4.846943 5.700854 4.826872 6.494393 36 H 5.972333 5.788620 4.296146 6.344582 6.424868 37 H 6.863771 4.692654 5.909356 5.329431 7.510093 38 H 3.744358 5.590729 5.039702 5.600783 3.221239 39 H 4.667705 7.183085 3.362910 7.319405 4.212417 40 H 4.590472 8.503281 2.156440 9.960127 5.817959 41 H 5.634747 9.354096 2.137071 9.741057 5.273038 42 H 1.077113 6.822921 4.896194 8.239783 3.143660 43 H 7.510834 1.076284 9.768625 2.937796 8.441417 44 H 3.128142 8.504655 5.726855 8.733896 1.077067 45 H 8.999030 2.718872 11.276370 2.156666 9.516243 46 H 7.570016 4.027604 8.793650 2.139527 7.359045 47 H 10.825966 5.055028 13.115504 3.397024 10.980390 48 H 9.690977 5.882260 11.071104 3.398115 9.190974 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798887 6.118556 8.060099 7.492985 8.367612 33 H 5.703020 5.019588 6.813370 6.250740 7.053997 34 H 6.926552 6.458915 8.164604 7.770920 8.541761 35 H 6.179492 4.576003 7.105046 5.757867 6.928365 36 H 7.654758 6.269173 8.695753 7.498863 8.631326 37 H 6.517855 5.458037 7.591138 6.698828 7.673546 38 H 6.893543 5.307907 7.760128 6.386413 7.542544 39 H 8.694933 6.927788 9.576784 7.998604 9.270935 40 H 11.122726 10.214133 12.353506 11.538816 12.548570 41 H 11.112804 9.389710 12.037535 10.459823 11.744348 42 H 9.189139 8.640739 10.351840 9.866950 10.664730 43 H 2.907817 4.307816 4.240810 5.305470 5.281128 44 H 9.823839 8.506265 10.604103 9.391123 10.408773 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372371 3.318449 0.000000 34 H 9.911836 2.561016 1.772582 0.000000 35 H 8.163813 3.051389 4.246987 4.686941 0.000000 36 H 9.900561 2.502254 4.720186 4.512602 1.770709 37 H 8.970841 2.478025 4.895066 4.821552 1.768282 38 H 8.715578 4.021781 2.545521 3.482431 3.454948 39 H 10.417553 4.279214 4.488036 4.651784 3.449032 40 H 13.901900 4.516217 6.118420 4.701564 6.455077 41 H 12.882428 5.766745 6.551516 6.203976 5.486527 42 H 11.966168 4.685987 3.630044 2.540456 6.708442 43 H 6.613987 5.154433 4.596491 5.166899 5.905073 44 H 11.435231 6.842522 4.767330 5.174756 7.103107 45 H 4.570224 6.834379 5.857710 6.893415 6.666078 46 H 4.584428 5.546681 4.583411 6.002958 3.685511 47 H 2.667837 8.937481 7.673678 8.976846 8.132734 48 H 2.667356 8.015641 6.771177 8.334073 5.953154 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935818 4.793013 0.000000 39 H 3.063010 4.609913 2.380269 0.000000 40 H 4.976354 6.180878 5.966164 4.938722 0.000000 41 H 4.437154 6.202114 4.704953 2.493162 4.286208 42 H 6.206797 6.988934 4.556952 5.337486 4.234674 43 H 6.830251 5.665617 6.565844 8.234531 9.341550 44 H 7.102226 8.264603 3.738052 4.568025 6.585541 45 H 7.990462 6.771032 7.381301 9.192136 11.158459 46 H 5.410910 4.801487 4.454215 5.926761 9.462296 47 H 9.691134 8.522486 8.767271 10.625005 13.251743 48 H 7.718608 7.074494 6.512881 7.983336 11.879011 41 42 43 44 45 41 H 0.000000 42 H 6.127779 0.000000 43 H 10.392976 7.469415 0.000000 44 H 5.467088 4.156406 9.292246 0.000000 45 H 11.550016 9.156951 2.243607 10.206052 0.000000 46 H 8.379831 8.124971 4.776836 7.802323 4.282164 47 H 13.082073 11.137104 4.688177 11.499397 2.448148 48 H 10.403719 10.326798 6.323737 9.446166 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901101 0.0620182 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3309935065 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2911780389 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.chk" B after Tr= -0.000000 -0.000000 0.000002 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1911. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1295 811. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1911. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1295 811. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000663 -0.000003173 -0.000001938 2 9 0.000000469 -0.000003373 -0.000000706 3 9 0.000000055 0.000000045 -0.000000578 4 8 -0.000000272 0.000001524 0.000000588 5 7 -0.000000693 -0.000001990 0.000002947 6 7 0.000000208 0.000000082 -0.000001358 7 7 -0.000000709 0.000000080 0.000004201 8 7 -0.000000925 -0.000002169 0.000005011 9 7 -0.000000440 0.000004675 0.000000410 10 6 -0.000000065 -0.000000332 0.000000177 11 6 0.000000487 -0.000000676 -0.000001878 12 6 -0.000000160 -0.000001964 0.000001290 13 6 0.000000113 -0.000000192 -0.000000100 14 6 0.000000570 0.000001119 -0.000003024 15 6 0.000000476 -0.000001022 -0.000001831 16 6 0.000000302 -0.000001595 -0.000000758 17 6 -0.000000127 0.000001424 0.000000150 18 6 0.000000456 -0.000000607 -0.000001307 19 6 0.000000025 -0.000001698 -0.000000864 20 6 -0.000000092 0.000001529 0.000000026 21 6 -0.000000384 -0.000002786 0.000003659 22 6 0.000000447 -0.000002564 -0.000001686 23 6 0.000000232 -0.000000062 -0.000000167 24 6 0.000000057 0.000000439 -0.000001092 25 6 -0.000001181 -0.000000583 0.000004945 26 6 0.000000243 -0.000000189 -0.000001081 27 6 -0.000000057 0.000002307 -0.000000454 28 6 0.000000102 0.000000874 -0.000000813 29 6 -0.000000126 0.000003441 -0.000000173 30 6 -0.000000104 0.000002631 -0.000000182 31 6 -0.000000219 0.000004021 0.000000026 32 1 0.000000625 -0.000001843 -0.000002338 33 1 -0.000000241 -0.000001631 0.000001611 34 1 0.000000050 -0.000003120 0.000000778 35 1 0.000000384 0.000002183 -0.000002571 36 1 0.000000567 0.000001323 -0.000003210 37 1 0.000000903 0.000000702 -0.000004432 38 1 -0.000000447 0.000001445 0.000001874 39 1 -0.000000276 0.000002613 0.000000463 40 1 0.000000463 -0.000002882 -0.000001013 41 1 -0.000000246 0.000002791 0.000000241 42 1 -0.000000410 -0.000004188 0.000003084 43 1 0.000000577 -0.000003426 -0.000001671 44 1 -0.000001382 0.000000466 0.000006223 45 1 0.000000386 -0.000001669 -0.000001272 46 1 -0.000000080 0.000002870 -0.000000556 47 1 0.000000110 0.000000301 -0.000000721 48 1 -0.000000337 0.000004848 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006223 RMS 0.000001819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000051 Search for a local minimum. Step number 184 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 DE= 2.27D-12 DEPred=-1.46D-11 R=-1.56D-01 Trust test=-1.56D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18208 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-4.03852912D-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= 1.41320466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003597 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 -0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55475 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 -0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 -0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 -0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 -0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 -0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 -0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 -0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 -0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 -0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 0.00000 0.00000 0.00000 0.00000 1.86440 A3 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A4 1.91285 -0.00000 0.00000 -0.00000 -0.00000 1.91285 A5 2.26836 0.00000 0.00000 0.00000 0.00000 2.26836 A6 1.95327 0.00000 0.00000 0.00000 0.00000 1.95327 A7 1.79047 0.00000 0.00000 0.00000 0.00000 1.79047 A8 1.79172 0.00000 0.00000 0.00000 0.00000 1.79172 A9 1.87203 0.00000 0.00000 0.00000 0.00000 1.87204 A10 1.89699 -0.00000 0.00000 -0.00000 -0.00000 1.89699 A11 1.92939 0.00000 0.00000 -0.00000 -0.00000 1.92939 A12 1.92145 0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91219 -0.00000 0.00000 0.00000 0.00000 1.91219 A14 1.93088 -0.00000 0.00000 -0.00000 -0.00000 1.93088 A15 1.93906 -0.00000 0.00000 -0.00000 -0.00000 1.93906 A16 1.94827 0.00000 0.00000 -0.00000 -0.00000 1.94826 A17 1.85396 0.00000 0.00000 0.00000 0.00000 1.85396 A18 1.92373 -0.00000 0.00000 0.00000 0.00000 1.92373 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.88394 -0.00000 0.00000 0.00000 0.00000 1.88394 A21 1.92835 -0.00000 0.00000 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D102 0.00713 0.00000 0.00000 0.00001 0.00001 0.00714 D103 0.00222 -0.00000 0.00000 0.00000 0.00000 0.00222 D104 -3.13416 0.00000 0.00000 0.00001 0.00001 -3.13415 D105 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D106 0.00050 0.00000 0.00000 -0.00000 -0.00000 0.00050 D107 -0.00138 0.00000 0.00000 -0.00000 -0.00000 -0.00138 D108 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D109 -0.00166 0.00000 0.00000 -0.00000 -0.00000 -0.00167 D110 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D111 3.13478 -0.00000 0.00000 -0.00001 -0.00001 3.13478 D112 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D113 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D114 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D115 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D120 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.736315D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747131 -1.563754 2.599358 2 9 0 -3.557643 -0.956625 1.729430 3 9 0 -6.923126 -0.957285 -1.513410 4 8 0 -0.782902 0.324093 -1.209755 5 7 0 -2.191452 1.985876 0.816343 6 7 0 1.565468 -1.040960 0.233173 7 7 0 -1.983727 2.729475 -0.291358 8 7 0 -3.807515 3.454268 0.812049 9 7 0 8.668234 0.759144 -1.745517 10 6 0 -1.504158 -0.181151 -0.113044 11 6 0 -0.862870 -1.542492 0.272664 12 6 0 -1.381606 0.814058 1.060328 13 6 0 -2.968660 -0.393864 -0.487142 14 6 0 -0.774667 -2.470210 -0.935757 15 6 0 0.493710 -1.360417 0.886717 16 6 0 -3.929640 -0.773786 0.442629 17 6 0 -3.407231 -0.212308 -1.795935 18 6 0 2.658690 -0.932237 1.061401 19 6 0 -5.260511 -0.969862 0.133246 20 6 0 -4.733907 -0.398504 -2.159673 21 6 0 -3.287278 2.421189 1.450456 22 6 0 2.399405 -1.179299 2.382295 23 6 0 -5.637022 -0.774502 -1.183378 24 6 0 3.956223 -0.572928 0.480103 25 6 0 -2.977923 3.597057 -0.246084 26 6 0 5.120897 -0.526531 1.254024 27 6 0 4.038273 -0.268039 -0.882538 28 6 0 6.333169 -0.183606 0.688075 29 6 0 5.245827 0.075500 -1.460237 30 6 0 6.401978 0.119874 -0.675907 31 6 0 7.652164 0.472712 -1.265730 32 1 0 -1.515925 -1.984383 1.025805 33 1 0 -0.339414 1.116162 1.146265 34 1 0 -1.705993 0.376732 1.999351 35 1 0 -0.102079 -2.047184 -1.677539 36 1 0 -1.756505 -2.606817 -1.385825 37 1 0 -0.393712 -3.443800 -0.632917 38 1 0 -1.027706 1.260005 -1.300204 39 1 0 -2.679604 0.076301 -2.539469 40 1 0 -5.971671 -1.260279 0.890812 41 1 0 -5.066793 -0.256788 -3.176838 42 1 0 -3.654561 1.967358 2.355615 43 1 0 3.074142 -1.158195 3.220550 44 1 0 -3.100054 4.356494 -1.000016 45 1 0 5.085398 -0.764396 2.307536 46 1 0 3.139027 -0.303927 -1.478826 47 1 0 7.227488 -0.151415 1.293073 48 1 0 5.300226 0.310063 -2.513417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433561 0.000000 3 F 8.724420 4.673594 0.000000 4 O 4.518220 4.240075 6.279847 0.000000 5 N 4.941082 3.370240 6.039758 2.974998 0.000000 6 N 2.557699 5.337806 8.666821 3.075752 4.859658 7 N 5.851978 4.488667 6.283571 2.841003 1.350219 8 N 7.008553 4.512206 5.880186 4.799372 2.183541 9 N 9.328327 12.825413 15.687272 9.476301 11.225007 10 C 3.786426 2.865811 5.650541 1.406505 2.456042 11 C 2.829498 3.118848 6.345016 2.384974 3.809212 12 C 3.543180 2.884121 6.361621 2.398288 1.445178 13 C 4.970134 2.361524 4.124132 2.411467 2.822462 14 C 3.954058 4.139942 6.358157 2.807716 4.993379 15 C 1.743190 4.157725 7.805932 2.976996 4.291005 16 C 5.210347 1.351913 3.580603 3.719902 3.282787 17 C 6.197075 3.606222 3.605042 2.741977 3.624104 18 C 2.533414 6.252172 9.921767 4.310576 5.665626 19 C 6.521210 2.334039 2.340068 4.850459 4.315337 20 C 7.351732 4.101246 2.350015 4.127340 4.583232 21 C 5.785863 3.400081 5.780828 4.212652 1.338818 22 C 1.710243 5.996852 10.106205 5.028925 5.791935 23 C 7.462535 3.583495 1.340296 4.976956 4.846702 24 C 3.971303 7.626679 11.067161 5.110731 6.667416 25 C 6.971840 4.997475 6.157335 4.056979 2.084033 26 C 4.692077 8.702187 12.365384 6.453574 7.744302 27 C 4.963275 8.061915 11.001150 4.868410 6.839284 28 C 6.063137 9.975477 13.460106 7.382275 8.797288 29 C 6.277399 9.420210 12.212816 6.039049 8.009087 30 C 6.748278 10.302356 13.394777 7.207579 8.919406 31 C 8.171021 11.690755 14.647365 8.436560 10.174550 32 H 2.788264 2.391650 6.061383 3.296075 4.032762 33 H 3.236357 3.872148 7.397183 2.524854 2.072510 34 H 3.184857 2.297675 6.429430 3.339645 2.055364 35 H 4.387108 4.973699 6.909522 2.511035 5.181747 36 H 4.820566 3.958794 5.425053 3.093402 5.111903 37 H 3.909437 4.666603 7.042107 3.831609 5.900306 38 H 5.131301 4.526888 6.302206 0.971618 2.522096 39 H 6.390606 4.478994 4.486488 2.329597 3.891818 40 H 6.939275 2.573522 2.603335 5.817727 4.983285 41 H 8.299055 5.180615 2.589143 4.749586 5.407645 42 H 5.648279 2.991852 5.848624 4.864012 2.123768 43 H 2.442404 6.800341 11.063277 6.058181 6.587251 44 H 7.925003 5.990701 6.566254 4.655475 3.121626 45 H 4.420938 8.664486 12.603232 6.927704 7.920871 46 H 4.892844 7.454147 10.083402 3.980996 6.238991 47 H 6.759890 10.823947 14.448725 8.405748 9.670146 48 H 7.098052 9.902934 12.329498 6.221268 8.367849 6 7 8 9 10 6 N 0.000000 7 N 5.204623 0.000000 8 N 7.029304 2.251451 0.000000 9 N 7.589788 10.929825 13.017264 0.000000 10 C 3.206516 2.955255 4.401991 10.345371 0.000000 11 C 2.479903 4.452432 5.824901 10.010621 1.553471 12 C 3.579179 2.420420 3.594076 10.434321 1.543458 13 C 4.636368 3.280804 4.147251 11.761388 1.526421 14 C 2.980837 5.377156 6.881310 10.012634 2.539449 15 C 1.295314 4.924711 6.456570 8.845566 2.526196 16 C 5.505585 4.074083 4.245918 12.878055 2.557919 17 C 5.434306 3.597805 4.517254 12.114583 2.540626 18 C 1.375832 6.065487 7.817634 6.845012 4.390074 19 C 6.827081 4.960110 4.705836 14.160832 3.846155 20 C 6.769091 4.564903 4.953099 13.458420 3.829779 21 C 6.084193 2.197318 1.321159 12.486430 3.520828 22 C 2.309396 6.452812 7.903257 7.752072 4.739285 23 C 7.345303 5.140050 5.021088 14.398209 4.310248 24 C 2.448619 6.839885 8.752377 5.378741 5.506457 25 C 6.510246 1.320293 1.352130 12.080357 4.057652 26 C 3.734682 7.966523 9.785635 4.820146 6.773443 27 C 2.820812 6.752708 8.847800 4.820413 5.596267 28 C 4.865487 8.866572 10.774181 3.501954 7.878166 29 C 4.202281 7.789501 9.926850 3.501660 6.887895 30 C 5.056262 8.790788 10.842782 2.586243 7.931861 31 C 6.448703 9.944485 12.022108 1.159586 9.251727 32 H 3.318628 4.916729 5.905590 10.905240 2.132783 33 H 3.019186 2.715384 4.195970 9.467185 2.150700 34 H 3.978906 3.295434 3.911177 11.036071 2.194125 35 H 2.728373 5.317760 7.084792 9.208610 2.809902 36 H 4.013548 5.452110 6.765651 10.960578 2.750910 37 H 3.219027 6.383897 7.831048 10.050944 3.485432 38 H 3.790810 2.022644 4.123559 9.719076 1.926989 39 H 5.191961 3.546489 4.890350 11.396055 2.708411 40 H 7.568954 5.763624 5.188134 15.011833 4.704351 41 H 7.498666 5.171949 5.591864 13.846724 4.699460 42 H 6.387758 3.221642 2.148695 13.043403 3.915943 43 H 3.348770 7.282137 8.627449 7.722168 5.747025 44 H 7.240191 2.096562 2.144317 12.328394 4.891199 45 H 4.095042 8.302645 9.955777 5.620065 7.044262 46 H 2.439312 6.070768 8.223538 5.636788 4.841446 47 H 5.828649 9.780411 11.619106 3.483948 8.844190 48 H 4.828813 7.990437 10.192924 3.483507 7.232062 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524377 0.000000 14 C 1.526015 3.890905 3.053862 0.000000 15 C 1.500173 2.876680 3.848340 2.482303 0.000000 16 C 3.166209 3.065171 1.390071 3.838184 4.484124 17 C 3.538682 3.648948 1.392209 3.573293 4.871562 18 C 3.660040 4.401537 5.861305 4.259335 2.213818 19 C 4.436958 4.368954 2.443202 4.849392 5.816469 20 C 4.712738 4.803815 2.431764 4.633089 6.126479 21 C 4.793300 2.523224 3.432249 5.994415 5.377195 22 C 3.901908 4.474048 6.137320 4.769764 2.429245 23 C 5.049990 5.066192 2.783843 5.155505 6.497265 24 C 4.920034 5.545521 6.994400 5.290148 3.574139 25 C 5.581892 3.464106 3.998206 6.491665 6.157274 26 C 6.148228 6.642081 8.275881 6.582607 4.716052 27 C 5.194220 5.858391 7.019208 5.293088 4.109438 28 C 7.334992 7.787917 9.378133 7.641121 5.960170 29 C 6.552635 7.128926 8.285229 6.557596 5.491145 30 C 7.512739 8.005034 9.386608 7.634153 6.288138 31 C 8.884452 9.334669 10.684524 8.932029 7.696548 32 H 1.090399 2.801875 2.632338 2.152491 2.108865 33 H 2.847038 1.088493 3.444000 4.169691 2.625815 34 H 2.715829 1.085470 2.893233 4.193722 3.015682 35 H 2.153325 4.161707 3.516788 1.086999 2.720665 36 H 2.163783 4.222155 2.678453 1.088682 3.432408 37 H 2.157582 4.687469 3.994211 1.088447 2.727139 38 H 3.217930 2.428214 2.676501 3.756508 3.736836 39 H 3.718751 3.897130 2.125242 3.561656 4.885983 40 H 5.153795 5.039872 3.415774 5.639959 6.466158 41 H 5.587940 5.716721 3.414003 5.323910 6.974931 42 H 4.944823 2.859056 3.758603 6.230484 5.517237 43 H 4.933333 5.330106 7.130683 5.814602 3.485154 44 H 6.436050 4.443753 4.779771 7.212173 7.011275 45 H 6.334668 6.772679 8.533192 6.911520 4.843301 46 H 4.540588 5.304084 6.188325 4.506075 3.702656 47 H 8.272256 8.666188 10.353231 8.624325 6.853509 48 H 7.012700 7.594244 8.542587 6.864639 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619220 6.743742 0.000000 19 C 1.380356 2.780337 7.973495 0.000000 20 C 2.749483 1.388180 8.081502 2.420999 0.000000 21 C 3.411189 4.181956 6.837497 4.138589 4.803794 22 C 6.632009 7.218705 1.368586 7.986013 8.492541 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888509 7.715624 1.466493 9.231796 9.083898 25 C 4.525965 4.134925 7.348158 5.119653 4.765482 26 C 9.090199 9.062558 2.502832 10.451140 10.430095 27 C 8.093175 7.501528 2.474532 9.380392 8.865621 28 C 10.282694 10.052190 3.768504 11.633549 11.429612 29 C 9.409111 8.664349 3.750663 10.677786 10.015437 30 C 10.430343 9.878531 4.258800 11.741205 11.246253 31 C 11.773293 11.093267 5.685438 13.068103 12.448811 32 H 2.762546 3.831385 4.305308 3.980935 4.797676 33 H 4.117855 4.453412 3.632047 5.440120 5.703947 34 H 2.948166 4.200640 4.652269 4.234415 5.202570 35 H 4.557069 3.782171 4.045583 5.572162 4.940084 36 H 3.380202 2.937135 5.318559 4.155148 3.786873 37 H 4.559448 4.569075 4.300676 5.512995 5.517436 38 H 3.949049 2.841759 4.896184 4.994369 4.150333 39 H 3.343374 1.079620 6.517729 3.859915 2.142392 40 H 2.146494 3.859172 8.638278 1.078888 3.402966 41 H 3.828962 2.159402 8.837532 3.391557 1.079593 42 H 3.353960 4.695475 7.066808 4.018116 5.210577 43 H 7.544373 8.250335 2.210335 8.890071 9.512600 44 H 5.393441 4.647773 8.085991 5.858491 5.159873 45 H 9.205915 9.448176 2.733118 10.573911 10.793914 46 H 7.340218 6.554575 2.660498 8.578723 7.902885 47 H 11.206788 11.074427 4.640827 12.568420 12.452208 48 H 9.752095 8.752569 4.615230 10.962308 10.065338 21 22 23 24 25 21 C 0.000000 22 C 6.794866 0.000000 23 C 4.761389 8.801252 0.000000 24 C 7.897761 2.531739 9.738488 0.000000 25 C 2.087251 7.657520 5.201909 8.123946 0.000000 26 C 8.912074 3.017552 11.033370 1.399133 9.211146 27 C 8.144846 3.765025 9.693211 1.398743 8.035611 28 C 9.995959 4.397304 12.130003 2.417581 10.092696 29 C 9.316023 4.943854 10.919503 2.418359 9.028046 30 C 10.183278 5.202022 12.082837 2.792499 10.012896 31 C 11.438777 6.605203 13.347838 4.219156 11.126543 32 H 4.767294 4.221141 4.829880 5.677534 5.908267 33 H 3.238138 3.781275 6.088226 4.663613 3.880105 34 H 2.642263 4.407059 5.187302 5.938910 4.126776 35 H 6.316345 4.846947 5.700834 4.826869 6.494383 36 H 5.972320 5.788620 4.296135 6.344577 6.424868 37 H 6.863765 4.692650 5.909353 5.329414 7.510090 38 H 3.744349 5.590715 5.039708 5.600776 3.221231 39 H 4.667684 7.183079 3.362910 7.319393 4.212403 40 H 4.590466 8.503293 2.156441 9.960131 5.817970 41 H 5.634722 9.354095 2.137071 9.741046 5.273028 42 H 1.077113 6.822952 4.896164 8.239820 3.143660 43 H 7.510852 1.076284 9.768632 2.937797 8.441414 44 H 3.128142 8.504650 5.726862 8.733899 1.077067 45 H 8.999125 2.718877 11.276385 2.156665 9.516323 46 H 7.569964 4.027601 8.793620 2.139527 7.358968 47 H 10.826051 5.055031 13.115512 3.397024 10.980459 48 H 9.690943 5.882258 11.071074 3.398115 9.190913 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798884 6.118555 8.060095 7.492984 8.367610 33 H 5.703074 5.019581 6.813420 6.250740 7.054024 34 H 6.926603 6.458916 8.164652 7.770926 8.541789 35 H 6.179476 4.576013 7.105031 5.757873 6.928359 36 H 7.654741 6.269181 8.695737 7.498868 8.631319 37 H 6.517815 5.458045 7.591101 6.698830 7.673527 38 H 6.893557 5.307872 7.760139 6.386383 7.542536 39 H 8.694931 6.927760 9.576778 7.998575 9.270916 40 H 11.122742 10.214122 12.353519 11.538805 12.548570 41 H 11.112801 9.389684 12.037526 10.459793 11.744327 42 H 9.189215 8.640737 10.351913 9.866954 10.664769 43 H 2.907822 4.307814 4.240815 5.305468 5.281129 44 H 9.823883 8.506222 10.604143 9.391083 10.408775 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764338 0.000000 33 H 8.372399 3.318443 0.000000 34 H 9.911864 2.561012 1.772583 0.000000 35 H 8.163807 3.051389 4.246994 4.686943 0.000000 36 H 9.900554 2.502252 4.720191 4.512597 1.770709 37 H 8.970821 2.478027 4.895068 4.821554 1.768281 38 H 8.715570 4.021782 2.545516 3.482428 3.454948 39 H 10.417532 4.279223 4.488033 4.651781 3.449021 40 H 13.901900 4.516218 6.118419 4.701562 6.455057 41 H 12.882405 5.766755 6.551514 6.203972 5.486511 42 H 11.966208 4.685981 3.630051 2.540459 6.708429 43 H 6.613989 5.154435 4.596490 5.166915 5.905079 44 H 11.435233 6.842524 4.767327 5.174757 7.103097 45 H 4.570224 6.834373 5.857783 6.893485 6.666054 46 H 4.584428 5.546682 4.583373 6.002935 3.685539 47 H 2.667837 8.937476 7.673742 8.976907 8.132714 48 H 2.667356 8.015641 6.771160 8.334064 5.953168 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935834 4.793016 0.000000 39 H 3.063026 4.609919 2.380273 0.000000 40 H 4.976331 6.180869 5.966169 4.938723 0.000000 41 H 4.437158 6.202118 4.704959 2.493162 4.286208 42 H 6.206776 6.988927 4.556943 5.337461 4.234653 43 H 6.830252 5.665616 6.565826 8.234524 9.341565 44 H 7.102230 8.264601 3.738045 4.568014 6.585557 45 H 7.990435 6.770975 7.381330 9.192142 11.158485 46 H 5.410932 4.801521 4.454150 5.926720 9.462273 47 H 9.691111 8.522437 8.767293 10.625004 13.251763 48 H 7.718621 7.074510 6.512834 7.983296 11.878991 41 42 43 44 45 41 H 0.000000 42 H 6.127746 0.000000 43 H 10.392975 7.469447 0.000000 44 H 5.467082 4.156406 9.292237 0.000000 45 H 11.550022 9.157056 2.243618 10.206127 0.000000 46 H 8.379794 8.124932 4.776831 7.802238 4.282163 47 H 13.082070 11.137199 4.688183 11.499462 2.448149 48 H 10.403679 10.326777 6.323734 9.446094 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901101 0.0620182 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3311239670 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2913084830 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2914. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 808 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2015. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1605 750. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000640 -0.000003365 -0.000002101 2 9 0.000000320 -0.000003258 -0.000000951 3 9 0.000000184 0.000000048 -0.000000469 4 8 -0.000000165 0.000001197 0.000000697 5 7 -0.000000293 -0.000001354 0.000003036 6 7 0.000000361 0.000000173 -0.000001433 7 7 -0.000000957 -0.000000481 0.000003634 8 7 -0.000000963 -0.000002192 0.000005166 9 7 -0.000000345 0.000004892 0.000000334 10 6 0.000000099 -0.000000213 -0.000000158 11 6 0.000000376 -0.000000548 -0.000001800 12 6 -0.000000179 -0.000001637 0.000001386 13 6 -0.000000047 -0.000000213 -0.000000187 14 6 0.000000613 0.000000913 -0.000003177 15 6 0.000000373 -0.000001064 -0.000001608 16 6 0.000000144 -0.000001847 -0.000000337 17 6 -0.000000124 0.000001415 0.000000159 18 6 0.000000202 -0.000000761 -0.000001380 19 6 0.000000538 -0.000001652 -0.000000482 20 6 -0.000000114 0.000001526 0.000000018 21 6 -0.000000858 -0.000002986 0.000003601 22 6 0.000000589 -0.000002390 -0.000001610 23 6 -0.000000103 0.000000008 -0.000000693 24 6 0.000000326 0.000000512 -0.000000847 25 6 -0.000000916 -0.000000457 0.000005452 26 6 0.000000218 -0.000000262 -0.000000951 27 6 -0.000000000 0.000002324 -0.000000750 28 6 0.000000070 0.000000862 -0.000000489 29 6 -0.000000261 0.000003411 -0.000000308 30 6 -0.000000138 0.000002801 -0.000000389 31 6 -0.000000327 0.000003647 0.000000147 32 1 0.000000635 -0.000001757 -0.000002429 33 1 -0.000000246 -0.000001628 0.000001693 34 1 0.000000040 -0.000003180 0.000000780 35 1 0.000000425 0.000002210 -0.000002598 36 1 0.000000616 0.000001362 -0.000003151 37 1 0.000000879 0.000000749 -0.000004403 38 1 -0.000000561 0.000001427 0.000001932 39 1 -0.000000278 0.000002618 0.000000485 40 1 0.000000338 -0.000002892 -0.000001025 41 1 -0.000000225 0.000002783 0.000000232 42 1 -0.000000330 -0.000004157 0.000003060 43 1 0.000000595 -0.000003418 -0.000001695 44 1 -0.000001315 0.000000427 0.000006185 45 1 0.000000404 -0.000001604 -0.000001413 46 1 -0.000000057 0.000002835 -0.000000540 47 1 0.000000153 0.000000339 -0.000000696 48 1 -0.000000337 0.000004837 0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006185 RMS 0.000001819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000059 Search for a local minimum. Step number 185 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 185 DE= -2.73D-12 DEPred=-1.74D-11 R= 1.57D-01 Trust test= 1.57D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-4.91290229D-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= 1.41320464D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003562 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55475 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 -0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 -0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 -0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 -0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 -0.00000 0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 0.00000 0.00000 0.00000 0.00000 2.64378 R48 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 -0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69599 -0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 0.00000 0.00000 0.00000 0.00000 1.56033 A2 1.86440 -0.00000 0.00000 -0.00000 -0.00000 1.86440 A3 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A4 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A5 2.26836 -0.00000 0.00000 -0.00000 -0.00000 2.26836 A6 1.95327 -0.00000 0.00000 -0.00000 -0.00000 1.95327 A7 1.79047 -0.00000 0.00000 -0.00000 -0.00000 1.79047 A8 1.79172 -0.00000 0.00000 -0.00000 -0.00000 1.79172 A9 1.87204 -0.00000 0.00000 -0.00000 -0.00000 1.87203 A10 1.89699 0.00000 0.00000 0.00000 0.00000 1.89699 A11 1.92939 -0.00000 0.00000 0.00000 0.00000 1.92939 A12 1.92145 -0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91219 0.00000 0.00000 -0.00000 -0.00000 1.91219 A14 1.93088 0.00000 0.00000 0.00000 0.00000 1.93088 A15 1.93906 0.00000 0.00000 0.00000 0.00000 1.93906 A16 1.94826 -0.00000 0.00000 0.00000 0.00000 1.94827 A17 1.85396 -0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92373 -0.00000 0.00000 -0.00000 -0.00000 1.92373 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.88394 0.00000 0.00000 -0.00000 -0.00000 1.88394 A21 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A22 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A23 1.88101 -0.00000 0.00000 -0.00000 -0.00000 1.88101 A24 1.89125 -0.00000 0.00000 -0.00000 -0.00000 1.89125 A25 1.95427 -0.00000 0.00000 -0.00000 -0.00000 1.95427 A26 1.90673 0.00000 0.00000 -0.00000 -0.00000 1.90673 A27 2.13819 0.00000 0.00000 0.00000 0.00000 2.13819 A28 2.11118 -0.00000 0.00000 -0.00000 -0.00000 2.11118 A29 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 A30 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A31 1.93000 -0.00000 0.00000 -0.00000 -0.00000 1.93000 A32 1.92164 -0.00000 0.00000 -0.00000 -0.00000 1.92164 A33 1.90154 0.00000 0.00000 0.00000 0.00000 1.90154 A34 1.89801 0.00000 0.00000 0.00000 0.00000 1.89801 A35 1.89487 0.00000 0.00000 0.00000 0.00000 1.89487 A36 1.98688 -0.00000 0.00000 0.00000 0.00000 1.98688 A37 2.11701 0.00000 0.00000 -0.00000 -0.00000 2.11701 A38 2.17928 0.00000 0.00000 0.00000 0.00000 2.17928 A39 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A40 2.04814 -0.00000 0.00000 0.00000 0.00000 2.04815 A41 2.15969 -0.00000 0.00000 -0.00000 -0.00000 2.15969 A42 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A43 2.06007 -0.00000 0.00000 -0.00000 -0.00000 2.06007 A44 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A45 2.00006 0.00000 0.00000 0.00000 0.00000 2.00006 A46 2.07577 0.00000 0.00000 0.00000 0.00000 2.07577 A47 2.20735 -0.00000 0.00000 -0.00000 -0.00000 2.20735 A48 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 A49 2.11342 0.00000 0.00000 0.00000 0.00000 2.11342 A50 2.12580 -0.00000 0.00000 -0.00000 -0.00000 2.12580 A51 2.06677 -0.00000 0.00000 -0.00000 -0.00000 2.06677 A52 2.12228 0.00000 0.00000 -0.00000 -0.00000 2.12228 A53 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A54 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A55 2.14138 -0.00000 0.00000 -0.00000 -0.00000 2.14138 A56 2.21589 0.00000 0.00000 0.00000 0.00000 2.21589 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10740 0.00000 0.00000 -0.00000 -0.00000 2.10740 A59 2.25156 -0.00000 0.00000 0.00000 0.00000 2.25156 A60 2.06724 -0.00000 0.00000 -0.00000 -0.00000 2.06724 A61 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A62 2.13285 -0.00000 0.00000 -0.00000 -0.00000 2.13285 A63 2.12396 -0.00000 0.00000 -0.00000 -0.00000 2.12396 A64 2.08456 -0.00000 0.00000 0.00000 0.00000 2.08457 A65 2.07466 0.00000 0.00000 -0.00000 -0.00000 2.07466 A66 2.00363 0.00000 0.00000 0.00000 0.00000 2.00363 A67 2.12317 -0.00000 0.00000 -0.00000 -0.00000 2.12317 A68 2.15637 -0.00000 0.00000 0.00000 0.00000 2.15637 A69 2.10857 -0.00000 0.00000 0.00000 0.00000 2.10857 A70 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A71 2.07486 -0.00000 0.00000 -0.00000 -0.00000 2.07486 A72 2.10908 -0.00000 0.00000 0.00000 0.00000 2.10908 A73 2.07370 -0.00000 0.00000 -0.00000 -0.00000 2.07370 A74 2.10040 0.00000 0.00000 -0.00000 -0.00000 2.10040 A75 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A76 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A77 2.09308 0.00000 0.00000 -0.00000 -0.00000 2.09308 A78 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A79 2.10072 0.00000 0.00000 0.00000 0.00000 2.10072 A80 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A81 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A82 2.09419 -0.00000 0.00000 -0.00000 -0.00000 2.09419 A83 2.09518 -0.00000 0.00000 -0.00000 -0.00000 2.09518 A84 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A85 3.14203 -0.00000 0.00000 -0.00000 -0.00000 3.14202 D1 0.00568 0.00000 0.00000 0.00000 0.00000 0.00568 D2 -3.13061 0.00000 0.00000 0.00000 0.00000 -3.13061 D3 -0.00497 -0.00000 0.00000 -0.00000 -0.00000 -0.00497 D4 3.13808 -0.00000 0.00000 0.00001 0.00001 3.13808 D5 -2.89022 0.00000 0.00000 -0.00001 -0.00001 -2.89022 D6 -0.81325 -0.00000 0.00000 -0.00001 -0.00001 -0.81325 D7 1.30911 -0.00000 0.00000 -0.00001 -0.00001 1.30911 D8 3.02681 0.00000 0.00000 0.00000 0.00000 3.02682 D9 0.01442 0.00000 0.00000 0.00001 0.00001 0.01442 D10 -1.01125 0.00000 0.00000 0.00001 0.00001 -1.01124 D11 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0.00358 0.00000 0.00000 0.00000 0.00000 0.00358 D86 -3.13963 0.00000 0.00000 -0.00001 -0.00001 -3.13963 D87 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D88 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D89 -3.07207 -0.00000 0.00000 -0.00006 -0.00006 -3.07213 D90 0.06922 -0.00000 0.00000 -0.00006 -0.00006 0.06916 D91 0.07135 -0.00000 0.00000 -0.00006 -0.00006 0.07129 D92 -3.07055 -0.00000 0.00000 -0.00006 -0.00006 -3.07061 D93 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D94 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D95 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D96 3.13806 -0.00000 0.00000 -0.00000 -0.00000 3.13806 D97 3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13968 D98 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D99 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13968 0.00000 0.00000 -0.00000 -0.00000 -3.13968 D102 0.00714 -0.00000 0.00000 -0.00001 -0.00001 0.00713 D103 0.00222 0.00000 0.00000 -0.00000 -0.00000 0.00222 D104 -3.13415 -0.00000 0.00000 -0.00001 -0.00001 -3.13416 D105 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D106 0.00050 -0.00000 0.00000 0.00000 0.00000 0.00050 D107 -0.00138 -0.00000 0.00000 0.00000 0.00000 -0.00138 D108 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D109 -0.00167 -0.00000 0.00000 0.00000 0.00000 -0.00166 D110 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D111 3.13478 0.00000 0.00000 0.00001 0.00001 3.13478 D112 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D113 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D114 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D115 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13902 0.00000 0.00000 0.00000 0.00000 3.13903 D120 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D121 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.728780D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747127 -1.563786 2.599340 2 9 0 -3.557637 -0.956620 1.729431 3 9 0 -6.923137 -0.957268 -1.513390 4 8 0 -0.782907 0.324089 -1.209769 5 7 0 -2.191440 1.985872 0.816346 6 7 0 1.565466 -1.040963 0.233162 7 7 0 -1.983732 2.729469 -0.291360 8 7 0 -3.807494 3.454273 0.812082 9 7 0 8.668238 0.759162 -1.745494 10 6 0 -1.504158 -0.181154 -0.113056 11 6 0 -0.862872 -1.542498 0.272646 12 6 0 -1.381595 0.814051 1.060319 13 6 0 -2.968664 -0.393862 -0.487145 14 6 0 -0.774670 -2.470210 -0.935780 15 6 0 0.493707 -1.360430 0.886701 16 6 0 -3.929640 -0.773780 0.442632 17 6 0 -3.407241 -0.212305 -1.795936 18 6 0 2.658685 -0.932245 1.061393 19 6 0 -5.260513 -0.969850 0.133256 20 6 0 -4.733920 -0.398496 -2.159666 21 6 0 -3.287254 2.421190 1.450478 22 6 0 2.399399 -1.179321 2.382283 23 6 0 -5.637031 -0.774490 -1.183367 24 6 0 3.956220 -0.572928 0.480102 25 6 0 -2.977920 3.597058 -0.246065 26 6 0 5.120880 -0.526468 1.254042 27 6 0 4.038287 -0.268098 -0.882552 28 6 0 6.333153 -0.183540 0.688099 29 6 0 5.245843 0.075444 -1.460245 30 6 0 6.401979 0.119880 -0.675896 31 6 0 7.652167 0.472722 -1.265712 32 1 0 -1.515929 -1.984392 1.025784 33 1 0 -0.339401 1.116152 1.146250 34 1 0 -1.705975 0.376723 1.999343 35 1 0 -0.102074 -2.047185 -1.677556 36 1 0 -1.756506 -2.606807 -1.385854 37 1 0 -0.393723 -3.443804 -0.632943 38 1 0 -1.027715 1.260000 -1.300218 39 1 0 -2.679617 0.076301 -2.539473 40 1 0 -5.971672 -1.260265 0.890825 41 1 0 -5.066810 -0.256780 -3.176830 42 1 0 -3.654522 1.967361 2.355644 43 1 0 3.074135 -1.158229 3.220539 44 1 0 -3.100059 4.356496 -0.999996 45 1 0 5.085367 -0.764281 2.307564 46 1 0 3.139053 -0.304034 -1.478853 47 1 0 7.227461 -0.151298 1.293111 48 1 0 5.300256 0.309961 -2.513435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433552 0.000000 3 F 8.724412 4.673594 0.000000 4 O 4.518228 4.240076 6.279848 0.000000 5 N 4.941084 3.370235 6.039760 2.975002 0.000000 6 N 2.557699 5.337801 8.666823 3.075755 4.859648 7 N 5.851988 4.488655 6.283558 2.841005 1.350219 8 N 7.008550 4.512199 5.880199 4.799382 2.183541 9 N 9.328327 12.825406 15.687287 9.476309 11.224992 10 C 3.786429 2.865812 5.650542 1.406504 2.456043 11 C 2.829497 3.118851 6.345016 2.384973 3.809213 12 C 3.543183 2.884120 6.361623 2.398289 1.445177 13 C 4.970132 2.361524 4.124132 2.411467 2.822464 14 C 3.954054 4.139953 6.358166 2.807712 4.993381 15 C 1.743189 4.157721 7.805931 2.977000 4.291003 16 C 5.210340 1.351913 3.580603 3.719903 3.282786 17 C 6.197074 3.606222 3.605042 2.741977 3.624110 18 C 2.533413 6.252162 9.921767 4.310581 5.665613 19 C 6.521201 2.334039 2.340068 4.850459 4.315335 20 C 7.351728 4.101246 2.350015 4.127340 4.583238 21 C 5.785857 3.400077 5.780843 4.212660 1.338818 22 C 1.710243 5.996840 10.106199 5.028932 5.791927 23 C 7.462528 3.583496 1.340296 4.976956 4.846705 24 C 3.971303 7.626670 11.067165 5.110737 6.667402 25 C 6.971845 4.997464 6.157332 4.056987 2.084032 26 C 4.692076 8.702165 12.365380 6.453565 7.744253 27 C 4.963277 8.061922 11.001169 4.868435 6.839308 28 C 6.063136 9.975458 13.460106 7.382269 8.797243 29 C 6.277401 9.420215 12.212838 6.039072 8.009107 30 C 6.748278 10.302349 13.394788 7.207586 8.919392 31 C 8.171021 11.690749 14.647379 8.436568 10.174536 32 H 2.788263 2.391654 6.061377 3.296074 4.032763 33 H 3.236368 3.872147 7.397184 2.524854 2.072510 34 H 3.184851 2.297675 6.429433 3.339645 2.055364 35 H 4.387102 4.973712 6.909542 2.511035 5.181752 36 H 4.820565 3.958812 5.425064 3.093389 5.111904 37 H 3.909433 4.666610 7.042109 3.831607 5.900306 38 H 5.131314 4.526885 6.302200 0.971618 2.522101 39 H 6.390607 4.478994 4.486488 2.329597 3.891826 40 H 6.939265 2.573523 2.603334 5.817728 4.983282 41 H 8.299052 5.180616 2.589144 4.749586 5.407652 42 H 5.648265 2.991855 5.848651 4.864020 2.123768 43 H 2.442404 6.800328 11.063269 6.058191 6.587245 44 H 7.925010 5.990689 6.566246 4.655481 3.121625 45 H 4.420936 8.664454 12.603218 6.927685 7.920795 46 H 4.892847 7.454168 10.083431 3.981044 6.239052 47 H 6.759888 10.823921 14.448718 8.405736 9.670083 48 H 7.098055 9.902949 12.329529 6.221303 8.367892 6 7 8 9 10 6 N 0.000000 7 N 5.204621 0.000000 8 N 7.029296 2.251452 0.000000 9 N 7.589789 10.929825 13.017247 0.000000 10 C 3.206514 2.955251 4.401996 10.345371 0.000000 11 C 2.479903 4.452429 5.824905 10.010624 1.553470 12 C 3.579166 2.420419 3.594076 10.434306 1.543459 13 C 4.636368 3.280795 4.147261 11.761394 1.526422 14 C 2.980840 5.377152 6.881319 10.012641 2.539450 15 C 1.295314 4.924713 6.456568 8.845568 2.526197 16 C 5.505583 4.074071 4.245921 12.878056 2.557920 17 C 5.434310 3.597799 4.517272 12.114598 2.540626 18 C 1.375832 6.065486 7.817620 6.845012 4.390072 19 C 6.827080 4.960096 4.705841 14.160837 3.846156 20 C 6.769095 4.564895 4.953119 13.458437 3.829780 21 C 6.084181 2.197318 1.321159 12.486407 3.520833 22 C 2.309396 6.452817 7.903243 7.752071 4.739284 23 C 7.345306 5.140038 5.021101 14.398222 4.310249 24 C 2.448621 6.839884 8.752361 5.378741 5.506456 25 C 6.510242 1.320293 1.352130 12.080354 4.057654 26 C 3.734685 7.966486 9.785576 4.820146 6.773428 27 C 2.820812 6.752749 8.847831 4.820413 5.596283 28 C 4.865489 8.866540 10.774126 3.501954 7.878154 29 C 4.202281 7.789538 9.926877 3.501660 6.887908 30 C 5.056264 8.790789 10.842767 2.586243 7.931861 31 C 6.448705 9.944487 12.022093 1.159586 9.251728 32 H 3.318629 4.916725 5.905592 10.905243 2.132782 33 H 3.019171 2.715389 4.195969 9.467164 2.150701 34 H 3.978889 3.295434 3.911175 11.036048 2.194125 35 H 2.728373 5.317762 7.084806 9.208614 2.809906 36 H 4.013549 5.452099 6.765661 10.960583 2.750907 37 H 3.219038 6.383894 7.831054 10.050962 3.485432 38 H 3.790814 2.022647 4.123569 9.719085 1.926987 39 H 5.191966 3.546487 4.890371 11.396075 2.708411 40 H 7.568953 5.763610 5.188134 15.011836 4.704352 41 H 7.498671 5.171942 5.591888 13.846747 4.699460 42 H 6.387740 3.221642 2.148695 13.043370 3.915950 43 H 3.348770 7.282146 8.627437 7.722167 5.747026 44 H 7.240190 2.096561 2.144317 12.328398 4.891199 45 H 4.095046 8.302581 9.955684 5.620064 7.044238 46 H 2.439311 6.070848 8.223611 5.636787 4.841478 47 H 5.828652 9.780360 11.619026 3.483949 8.844172 48 H 4.828814 7.990501 10.192981 3.483507 7.232085 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524379 0.000000 14 C 1.526015 3.890905 3.053867 0.000000 15 C 1.500173 2.876676 3.848340 2.482303 0.000000 16 C 3.166210 3.065172 1.390071 3.838194 4.484122 17 C 3.538680 3.648951 1.392209 3.573295 4.871563 18 C 3.660041 4.401524 5.861304 4.259338 2.213818 19 C 4.436959 4.368954 2.443201 4.849403 5.816467 20 C 4.712737 4.803817 2.431764 4.633093 6.126479 21 C 4.793302 2.523224 3.432259 5.994423 5.377189 22 C 3.901907 4.474040 6.137317 4.769765 2.429245 23 C 5.049990 5.066194 2.783843 5.155513 6.497265 24 C 4.920036 5.545505 6.994401 5.290154 3.574140 25 C 5.581893 3.464105 3.998206 6.491669 6.157276 26 C 6.148231 6.642040 8.275870 6.582626 4.716053 27 C 5.194222 5.858405 7.019225 5.293079 4.109439 28 C 7.334995 7.787880 9.378126 7.641139 5.960172 29 C 6.552637 7.128935 8.285246 6.557591 5.491146 30 C 7.512742 8.005019 9.386613 7.634160 6.288140 31 C 8.884455 9.334654 10.684530 8.932037 7.696550 32 H 1.090399 2.801878 2.632333 2.152491 2.108864 33 H 2.847038 1.088493 3.444001 4.169688 2.625812 34 H 2.715827 1.085470 2.893235 4.193722 3.015671 35 H 2.153326 4.161707 3.516802 1.086999 2.720662 36 H 2.163783 4.222155 2.678457 1.088682 3.432408 37 H 2.157582 4.687469 3.994211 1.088447 2.727142 38 H 3.217930 2.428217 2.676496 3.756503 3.736843 39 H 3.718748 3.897133 2.125242 3.561654 4.885985 40 H 5.153798 5.039873 3.415774 5.639972 6.466156 41 H 5.587938 5.716723 3.414003 5.323913 6.974932 42 H 4.944826 2.859054 3.758620 6.230495 5.517227 43 H 4.933332 5.330100 7.130680 5.814601 3.485154 44 H 6.436051 4.443752 4.779768 7.212175 7.011278 45 H 6.334672 6.772617 8.533172 6.911549 4.843304 46 H 4.540589 5.304127 6.188357 4.506049 3.702658 47 H 8.272259 8.666137 10.353217 8.624350 6.853511 48 H 7.012702 7.594270 8.542614 6.864624 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619215 6.743745 0.000000 19 C 1.380356 2.780336 7.973491 0.000000 20 C 2.749484 1.388180 8.081505 2.420999 0.000000 21 C 3.411195 4.181973 6.837478 4.138597 4.803813 22 C 6.632001 7.218705 1.368586 7.986004 8.492540 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888506 7.715631 1.466494 9.231794 9.083905 25 C 4.525959 4.134932 7.348153 5.119646 4.765486 26 C 9.090184 9.062555 2.502832 10.451128 10.430094 27 C 8.093187 7.501551 2.474533 9.380405 8.865643 28 C 10.282683 10.052191 3.768504 11.633539 11.429614 29 C 9.409124 8.664373 3.750664 10.677800 10.015462 30 C 10.430344 9.878544 4.258801 11.741208 11.246267 31 C 11.773294 11.093282 5.685438 13.068107 12.448828 32 H 2.762544 3.831378 4.305309 3.980931 4.797669 33 H 4.117855 4.453414 3.632031 5.440120 5.703949 34 H 2.948167 4.200643 4.652248 4.234416 5.202574 35 H 4.557084 3.782186 4.045581 5.572179 4.940101 36 H 3.380216 2.937130 5.318561 4.155164 3.786874 37 H 4.559452 4.569073 4.300686 5.512998 5.517435 38 H 3.949045 2.841754 4.896191 4.994363 4.150327 39 H 3.343374 1.079620 6.517736 3.859914 2.142392 40 H 2.146495 3.859172 8.638272 1.078888 3.402966 41 H 3.828963 2.159402 8.837537 3.391557 1.079594 42 H 3.353976 4.695498 7.066781 4.018137 5.210605 43 H 7.544364 8.250336 2.210335 8.890060 9.512599 44 H 5.393432 4.647776 8.085990 5.858480 5.159873 45 H 9.205890 9.448163 2.733119 10.573889 10.793903 46 H 7.340244 6.554611 2.660499 8.578748 7.902919 47 H 11.206770 11.074422 4.640828 12.568404 12.452205 48 H 9.752117 8.752603 4.615231 10.962332 10.065373 21 22 23 24 25 21 C 0.000000 22 C 6.794849 0.000000 23 C 4.761404 8.801247 0.000000 24 C 7.897740 2.531738 9.738492 0.000000 25 C 2.087250 7.657518 5.201907 8.123941 0.000000 26 C 8.912014 3.017549 11.033364 1.399133 9.211099 27 C 8.144866 3.765027 9.693229 1.398743 8.035652 28 C 9.995903 4.397302 12.130001 2.417581 10.092655 29 C 9.316039 4.943855 10.919524 2.418359 9.028083 30 C 10.183257 5.202022 12.082846 2.792499 10.012893 31 C 11.438756 6.605202 13.347850 4.219156 11.126541 32 H 4.767296 4.221140 4.829875 5.677536 5.908266 33 H 3.238135 3.781270 6.088228 4.663594 3.880106 34 H 2.642261 4.407041 5.187305 5.938888 4.126774 35 H 6.316356 4.846943 5.700853 4.826871 6.494393 36 H 5.972330 5.788620 4.296145 6.344580 6.424867 37 H 6.863769 4.692655 5.909355 5.329429 7.510093 38 H 3.744357 5.590726 5.039702 5.600783 3.221239 39 H 4.667702 7.183083 3.362910 7.319404 4.212415 40 H 4.590471 8.503283 2.156440 9.960129 5.817960 41 H 5.634743 9.354096 2.137071 9.741056 5.273036 42 H 1.077113 6.822924 4.896191 8.239790 3.143660 43 H 7.510834 1.076284 9.768626 2.937796 8.441415 44 H 3.128142 8.504653 5.726855 8.733899 1.077067 45 H 8.999034 2.718872 11.276370 2.156666 9.516244 46 H 7.570023 4.027604 8.793650 2.139527 7.359052 47 H 10.825973 5.055028 13.115504 3.397024 10.980394 48 H 9.690986 5.882260 11.071104 3.398115 9.190983 26 27 28 29 30 26 C 0.000000 27 C 2.409107 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798888 6.118556 8.060099 7.492985 8.367612 33 H 5.703024 5.019595 6.813375 6.250748 7.054004 34 H 6.926556 6.458921 8.164609 7.770927 8.541767 35 H 6.179490 4.576000 7.105044 5.757864 6.928362 36 H 7.654757 6.269171 8.695752 7.498860 8.631323 37 H 6.517853 5.458034 7.591136 6.698824 7.673543 38 H 6.893542 5.307909 7.760128 6.386416 7.542546 39 H 8.694932 6.927787 9.576783 7.998604 9.270934 40 H 11.122728 10.214134 12.353508 11.538817 12.548571 41 H 11.112803 9.389709 12.037533 10.459821 11.744346 42 H 9.189146 8.640747 10.351848 9.866959 10.664738 43 H 2.907817 4.307816 4.240810 5.305470 5.281128 44 H 9.823841 8.506270 10.604107 9.391130 10.408779 45 H 1.080614 3.394026 2.125300 3.863584 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372379 3.318448 0.000000 34 H 9.911843 2.561015 1.772582 0.000000 35 H 8.163811 3.051389 4.246988 4.686941 0.000000 36 H 9.900559 2.502254 4.720187 4.512601 1.770709 37 H 8.970838 2.478024 4.895067 4.821552 1.768282 38 H 8.715580 4.021781 2.545521 3.482431 3.454949 39 H 10.417552 4.279216 4.488035 4.651783 3.449032 40 H 13.901902 4.516217 6.118420 4.701564 6.455076 41 H 12.882426 5.766747 6.551516 6.203975 5.486527 42 H 11.966177 4.685986 3.630044 2.540456 6.708441 43 H 6.613987 5.154434 4.596489 5.166900 5.905074 44 H 11.435238 6.842522 4.767330 5.174756 7.103107 45 H 4.570224 6.834379 5.857712 6.893419 6.666077 46 H 4.584428 5.546681 4.583420 6.002964 3.685507 47 H 2.667837 8.937481 7.673682 8.976851 8.132733 48 H 2.667356 8.015640 6.771186 8.334080 5.953150 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935819 4.793014 0.000000 39 H 3.063012 4.609914 2.380269 0.000000 40 H 4.976351 6.180876 5.966164 4.938722 0.000000 41 H 4.437154 6.202115 4.704953 2.493162 4.286208 42 H 6.206794 6.988933 4.556952 5.337483 4.234672 43 H 6.830252 5.665618 6.565840 8.234530 9.341552 44 H 7.102226 8.264603 3.738051 4.568023 6.585542 45 H 7.990461 6.771031 7.381299 9.192135 11.158461 46 H 5.410907 4.801482 4.454219 5.926761 9.462296 47 H 9.691132 8.522484 8.767271 10.625004 13.251745 48 H 7.718605 7.074489 6.512885 7.983335 11.879012 41 42 43 44 45 41 H 0.000000 42 H 6.127775 0.000000 43 H 10.392976 7.469417 0.000000 44 H 5.467086 4.156406 9.292243 0.000000 45 H 11.550015 9.156956 2.243607 10.206052 0.000000 46 H 8.379829 8.124978 4.776836 7.802330 4.282164 47 H 13.082072 11.137112 4.688177 11.499400 2.448148 48 H 10.403717 10.326807 6.323737 9.446175 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901102 0.0620182 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3309202050 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2911047356 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3448 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 218. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2600 2149. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000646 -0.000003146 -0.000001940 2 9 0.000000472 -0.000003379 -0.000000702 3 9 0.000000036 0.000000044 -0.000000592 4 8 -0.000000291 0.000001579 0.000000562 5 7 -0.000000712 -0.000002103 0.000002866 6 7 0.000000231 0.000000072 -0.000001352 7 7 -0.000000718 0.000000101 0.000004277 8 7 -0.000000911 -0.000002104 0.000004933 9 7 -0.000000454 0.000004659 0.000000417 10 6 -0.000000074 -0.000000356 0.000000215 11 6 0.000000487 -0.000000668 -0.000001888 12 6 -0.000000156 -0.000001964 0.000001290 13 6 0.000000132 -0.000000183 -0.000000069 14 6 0.000000566 0.000001116 -0.000002997 15 6 0.000000495 -0.000001031 -0.000001835 16 6 0.000000304 -0.000001570 -0.000000770 17 6 -0.000000124 0.000001420 0.000000144 18 6 0.000000459 -0.000000549 -0.000001300 19 6 -0.000000015 -0.000001695 -0.000000914 20 6 -0.000000110 0.000001524 0.000000023 21 6 -0.000000283 -0.000002763 0.000003697 22 6 0.000000455 -0.000002622 -0.000001700 23 6 0.000000288 -0.000000066 -0.000000097 24 6 0.000000016 0.000000439 -0.000001122 25 6 -0.000001237 -0.000000586 0.000004930 26 6 0.000000253 -0.000000189 -0.000001105 27 6 -0.000000061 0.000002303 -0.000000410 28 6 0.000000104 0.000000884 -0.000000864 29 6 -0.000000095 0.000003439 -0.000000149 30 6 -0.000000111 0.000002611 -0.000000151 31 6 -0.000000210 0.000004051 0.000000018 32 1 0.000000616 -0.000001846 -0.000002323 33 1 -0.000000242 -0.000001632 0.000001604 34 1 0.000000045 -0.000003130 0.000000788 35 1 0.000000387 0.000002190 -0.000002577 36 1 0.000000562 0.000001318 -0.000003217 37 1 0.000000907 0.000000700 -0.000004436 38 1 -0.000000440 0.000001434 0.000001869 39 1 -0.000000267 0.000002613 0.000000453 40 1 0.000000482 -0.000002877 -0.000001014 41 1 -0.000000247 0.000002790 0.000000242 42 1 -0.000000435 -0.000004208 0.000003104 43 1 0.000000578 -0.000003428 -0.000001672 44 1 -0.000001387 0.000000461 0.000006233 45 1 0.000000382 -0.000001676 -0.000001253 46 1 -0.000000088 0.000002872 -0.000000562 47 1 0.000000104 0.000000300 -0.000000727 48 1 -0.000000338 0.000004852 0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006233 RMS 0.000001820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000062 Search for a local minimum. Step number 186 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= -1.68D-11 DEPred=-1.73D-11 R= 9.73D-01 Trust test= 9.73D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-5.37125825D-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= 1.41320465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004067 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 -0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55475 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 -0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 -0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 -0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 -0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 -0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 -0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 -0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 0.00000 0.00000 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3.13902 D120 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.042763D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747131 -1.563760 2.599359 2 9 0 -3.557643 -0.956620 1.729432 3 9 0 -6.923127 -0.957283 -1.513406 4 8 0 -0.782902 0.324088 -1.209758 5 7 0 -2.191448 1.985876 0.816338 6 7 0 1.565467 -1.040961 0.233174 7 7 0 -1.983724 2.729473 -0.291365 8 7 0 -3.807507 3.454271 0.812045 9 7 0 8.668230 0.759156 -1.745514 10 6 0 -1.504158 -0.181153 -0.113046 11 6 0 -0.862870 -1.542494 0.272665 12 6 0 -1.381603 0.814057 1.060324 13 6 0 -2.968660 -0.393865 -0.487142 14 6 0 -0.774669 -2.470214 -0.935755 15 6 0 0.493709 -1.360420 0.886717 16 6 0 -3.929640 -0.773783 0.442631 17 6 0 -3.407232 -0.212312 -1.795936 18 6 0 2.658689 -0.932240 1.061402 19 6 0 -5.260511 -0.969858 0.133249 20 6 0 -4.733908 -0.398508 -2.159672 21 6 0 -3.287272 2.421193 1.450453 22 6 0 2.399404 -1.179305 2.382295 23 6 0 -5.637023 -0.774502 -1.183375 24 6 0 3.956221 -0.572928 0.480105 25 6 0 -2.977918 3.597057 -0.246090 26 6 0 5.120898 -0.526542 1.254023 27 6 0 4.038268 -0.268026 -0.882534 28 6 0 6.333169 -0.183614 0.688074 29 6 0 5.245822 0.075516 -1.460233 30 6 0 6.401975 0.119880 -0.675905 31 6 0 7.652160 0.472721 -1.265728 32 1 0 -1.515926 -1.984383 1.025807 33 1 0 -0.339410 1.116160 1.146260 34 1 0 -1.705989 0.376734 1.999349 35 1 0 -0.102080 -2.047190 -1.677537 36 1 0 -1.756507 -2.606821 -1.385823 37 1 0 -0.393714 -3.443804 -0.632914 38 1 0 -1.027706 1.260000 -1.300209 39 1 0 -2.679605 0.076293 -2.539471 40 1 0 -5.971672 -1.260272 0.890817 41 1 0 -5.066794 -0.256794 -3.176838 42 1 0 -3.654554 1.967365 2.355614 43 1 0 3.074142 -1.158201 3.220550 44 1 0 -3.100049 4.356492 -1.000024 45 1 0 5.085401 -0.764418 2.307532 46 1 0 3.139021 -0.303906 -1.478820 47 1 0 7.227490 -0.151431 1.293070 48 1 0 5.300219 0.310090 -2.513411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433561 0.000000 3 F 8.724420 4.673594 0.000000 4 O 4.518223 4.240075 6.279847 0.000000 5 N 4.941086 3.370239 6.039759 2.974998 0.000000 6 N 2.557699 5.337804 8.666820 3.075751 4.859654 7 N 5.851983 4.488665 6.283570 2.841003 1.350219 8 N 7.008556 4.512205 5.880189 4.799373 2.183541 9 N 9.328327 12.825408 15.687270 9.476297 11.224996 10 C 3.786428 2.865811 5.650541 1.406505 2.456042 11 C 2.829498 3.118849 6.345016 2.384974 3.809212 12 C 3.543183 2.884121 6.361621 2.398288 1.445178 13 C 4.970135 2.361524 4.124132 2.411467 2.822462 14 C 3.954056 4.139943 6.358158 2.807716 4.993379 15 C 1.743190 4.157724 7.805931 2.976997 4.291005 16 C 5.210347 1.351913 3.580603 3.719902 3.282786 17 C 6.197076 3.606222 3.605042 2.741977 3.624105 18 C 2.533413 6.252170 9.921767 4.310576 5.665623 19 C 6.521210 2.334039 2.340068 4.850459 4.315336 20 C 7.351732 4.101246 2.350015 4.127339 4.583233 21 C 5.785866 3.400081 5.780831 4.212653 1.338818 22 C 1.710243 5.996852 10.106205 5.028927 5.791936 23 C 7.462534 3.583495 1.340296 4.976955 4.846703 24 C 3.971303 7.626676 11.067160 5.110730 6.667411 25 C 6.971844 4.997473 6.157335 4.056979 2.084033 26 C 4.692078 8.702186 12.365385 6.453576 7.744302 27 C 4.963274 8.061910 11.001148 4.868404 6.839270 28 C 6.063138 9.975476 13.460106 7.382275 8.797286 29 C 6.277399 9.420205 12.212814 6.039043 8.009073 30 C 6.748278 10.302353 13.394776 7.207576 8.919397 31 C 8.171021 11.690752 14.647363 8.436557 10.174540 32 H 2.788264 2.391651 6.061382 3.296075 4.032762 33 H 3.236362 3.872147 7.397183 2.524853 2.072510 34 H 3.184859 2.297674 6.429430 3.339645 2.055364 35 H 4.387107 4.973701 6.909523 2.511035 5.181747 36 H 4.820565 3.958796 5.425055 3.093401 5.111904 37 H 3.909434 4.666605 7.042108 3.831609 5.900306 38 H 5.131305 4.526887 6.302205 0.971618 2.522095 39 H 6.390607 4.478994 4.486488 2.329597 3.891820 40 H 6.939274 2.573522 2.603336 5.817727 4.983284 41 H 8.299056 5.180615 2.589143 4.749585 5.407647 42 H 5.648281 2.991852 5.848628 4.864013 2.123768 43 H 2.442404 6.800340 11.063277 6.058184 6.587252 44 H 7.925007 5.990699 6.566254 4.655475 3.121626 45 H 4.420938 8.664487 12.603234 6.927708 7.920878 46 H 4.892843 7.454141 10.083398 3.980986 6.238971 47 H 6.759891 10.823947 14.448725 8.405750 9.670147 48 H 7.098052 9.902928 12.329494 6.221259 8.367829 6 7 8 9 10 6 N 0.000000 7 N 5.204620 0.000000 8 N 7.029300 2.251451 0.000000 9 N 7.589787 10.929814 13.017250 0.000000 10 C 3.206514 2.955254 4.401991 10.345366 0.000000 11 C 2.479903 4.452431 5.824902 10.010620 1.553470 12 C 3.579175 2.420420 3.594077 10.434313 1.543458 13 C 4.636367 3.280803 4.147253 11.761385 1.526421 14 C 2.980838 5.377155 6.881311 10.012636 2.539449 15 C 1.295314 4.924711 6.456570 8.845566 2.526196 16 C 5.505584 4.074081 4.245919 12.878051 2.557919 17 C 5.434306 3.597805 4.517258 12.114581 2.540626 18 C 1.375832 6.065486 7.817631 6.845012 4.390074 19 C 6.827080 4.960109 4.705837 14.160829 3.846155 20 C 6.769090 4.564903 4.953103 13.458418 3.829779 21 C 6.084189 2.197317 1.321159 12.486417 3.520829 22 C 2.309396 6.452815 7.903257 7.752072 4.739286 23 C 7.345303 5.140049 5.021091 14.398207 4.310248 24 C 2.448619 6.839881 8.752371 5.378741 5.506456 25 C 6.510242 1.320293 1.352130 12.080345 4.057653 26 C 3.734682 7.966525 9.785635 4.820146 6.773443 27 C 2.820812 6.752694 8.847785 4.820413 5.596262 28 C 4.865487 8.866572 10.774178 3.501954 7.878165 29 C 4.202280 7.789485 9.926833 3.501660 6.887889 30 C 5.056262 8.790779 10.842771 2.586243 7.931857 31 C 6.448703 9.944475 12.022095 1.159586 9.251723 32 H 3.318629 4.916728 5.905591 10.905240 2.132783 33 H 3.019182 2.715384 4.195970 9.467175 2.150700 34 H 3.978902 3.295434 3.911177 11.036063 2.194125 35 H 2.728375 5.317760 7.084793 9.208612 2.809902 36 H 4.013549 5.452110 6.765654 10.960580 2.750910 37 H 3.219030 6.383896 7.831049 10.050950 3.485432 38 H 3.790809 2.022644 4.123559 9.719070 1.926989 39 H 5.191960 3.546490 4.890354 11.396053 2.708411 40 H 7.568953 5.763622 5.188134 15.011831 4.704351 41 H 7.498666 5.171949 5.591869 13.846723 4.699460 42 H 6.387753 3.221642 2.148695 13.043390 3.915944 43 H 3.348770 7.282140 8.627450 7.722168 5.747026 44 H 7.240188 2.096562 2.144317 12.328381 4.891199 45 H 4.095042 8.302654 9.955784 5.620065 7.044265 46 H 2.439312 6.070746 8.223516 5.636788 4.841437 47 H 5.828649 9.780415 11.619107 3.483948 8.844191 48 H 4.828813 7.990415 10.192900 3.483507 7.232055 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524377 0.000000 14 C 1.526015 3.890905 3.053863 0.000000 15 C 1.500173 2.876680 3.848340 2.482303 0.000000 16 C 3.166209 3.065171 1.390071 3.838185 4.484124 17 C 3.538681 3.648949 1.392209 3.573292 4.871562 18 C 3.660040 4.401535 5.861304 4.259336 2.213818 19 C 4.436958 4.368954 2.443202 4.849394 5.816469 20 C 4.712738 4.803815 2.431764 4.633089 6.126479 21 C 4.793300 2.523224 3.432251 5.994417 5.377194 22 C 3.901908 4.474049 6.137321 4.769763 2.429245 23 C 5.049990 5.066193 2.783843 5.155506 6.497265 24 C 4.920034 5.545516 6.994399 5.290149 3.574139 25 C 5.581892 3.464106 3.998206 6.491666 6.157274 26 C 6.148228 6.642081 8.275881 6.582606 4.716052 27 C 5.194219 5.858379 7.019204 5.293093 4.109437 28 C 7.334992 7.787915 9.378132 7.641120 5.960170 29 C 6.552634 7.128914 8.285225 6.557601 5.491144 30 C 7.512739 8.005027 9.386606 7.634155 6.288138 31 C 8.884452 9.334661 10.684521 8.932032 7.696548 32 H 1.090399 2.801875 2.632337 2.152491 2.108865 33 H 2.847037 1.088493 3.444000 4.169690 2.625814 34 H 2.715828 1.085470 2.893233 4.193722 3.015680 35 H 2.153325 4.161707 3.516789 1.086999 2.720665 36 H 2.163783 4.222156 2.678454 1.088682 3.432408 37 H 2.157582 4.687469 3.994211 1.088447 2.727139 38 H 3.217930 2.428215 2.676500 3.756508 3.736837 39 H 3.718750 3.897131 2.125242 3.561655 4.885983 40 H 5.153796 5.039872 3.415773 5.639961 6.466158 41 H 5.587939 5.716721 3.414003 5.323910 6.974931 42 H 4.944824 2.859056 3.758606 6.230486 5.517236 43 H 4.933333 5.330107 7.130683 5.814601 3.485154 44 H 6.436050 4.443753 4.779771 7.212173 7.011275 45 H 6.334668 6.772684 8.533194 6.911517 4.843301 46 H 4.540587 5.304068 6.188319 4.506082 3.702656 47 H 8.272256 8.666188 10.353232 8.624324 6.853509 48 H 7.012700 7.594229 8.542581 6.864645 6.119968 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619219 6.743742 0.000000 19 C 1.380356 2.780337 7.973494 0.000000 20 C 2.749483 1.388180 8.081501 2.420999 0.000000 21 C 3.411190 4.181959 6.837494 4.138590 4.803798 22 C 6.632009 7.218705 1.368586 7.986012 8.492541 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888508 7.715623 1.466493 9.231794 9.083897 25 C 4.525964 4.134927 7.348156 5.119652 4.765483 26 C 9.090199 9.062559 2.502832 10.451140 10.430096 27 C 8.093171 7.501525 2.474532 9.380389 8.865618 28 C 10.282693 10.052190 3.768504 11.633548 11.429612 29 C 9.409107 8.664345 3.750663 10.677782 10.015434 30 C 10.430341 9.878530 4.258800 11.741203 11.246251 31 C 11.773289 11.093265 5.685438 13.068101 12.448809 32 H 2.762546 3.831384 4.305308 3.980935 4.797675 33 H 4.117854 4.453412 3.632044 5.440120 5.703947 34 H 2.948166 4.200641 4.652265 4.234415 5.202571 35 H 4.557071 3.782171 4.045584 5.572163 4.940084 36 H 3.380204 2.937135 5.318560 4.155151 3.786873 37 H 4.559449 4.569075 4.300677 5.512997 5.517436 38 H 3.949048 2.841758 4.896185 4.994368 4.150332 39 H 3.343374 1.079620 6.517729 3.859915 2.142392 40 H 2.146494 3.859172 8.638277 1.078888 3.402966 41 H 3.828962 2.159402 8.837533 3.391557 1.079593 42 H 3.353963 4.695479 7.066804 4.018119 5.210582 43 H 7.544373 8.250335 2.210335 8.890070 9.512600 44 H 5.393440 4.647775 8.085989 5.858490 5.159874 45 H 9.205916 9.448178 2.733118 10.573912 10.793916 46 H 7.340213 6.554569 2.660498 8.578718 7.902880 47 H 11.206789 11.074428 4.640827 12.568420 12.452209 48 H 9.752090 8.752564 4.615230 10.962304 10.065334 21 22 23 24 25 21 C 0.000000 22 C 6.794866 0.000000 23 C 4.761392 8.801252 0.000000 24 C 7.897755 2.531739 9.738487 0.000000 25 C 2.087251 7.657522 5.201910 8.123942 0.000000 26 C 8.912073 3.017553 11.033370 1.399133 9.211147 27 C 8.144831 3.765025 9.693208 1.398743 8.035596 28 C 9.995956 4.397305 12.130003 2.417581 10.092695 29 C 9.316007 4.943854 10.919500 2.418359 9.028029 30 C 10.183268 5.202022 12.082835 2.792499 10.012886 31 C 11.438765 6.605203 13.347836 4.219156 11.126531 32 H 4.767295 4.221140 4.829880 5.677534 5.908267 33 H 3.238137 3.781276 6.088226 4.663607 3.880105 34 H 2.642263 4.407058 5.187302 5.938905 4.126776 35 H 6.316346 4.846946 5.700835 4.826871 6.494383 36 H 5.972322 5.788619 4.296136 6.344578 6.424869 37 H 6.863766 4.692648 5.909354 5.329416 7.510091 38 H 3.744349 5.590718 5.039707 5.600774 3.221231 39 H 4.667688 7.183080 3.362911 7.319393 4.212406 40 H 4.590467 8.503292 2.156441 9.960130 5.817969 41 H 5.634726 9.354095 2.137071 9.741046 5.273031 42 H 1.077113 6.822950 4.896168 8.239813 3.143660 43 H 7.510852 1.076284 9.768632 2.937797 8.441416 44 H 3.128142 8.504653 5.726862 8.733895 1.077067 45 H 8.999130 2.718878 11.276387 2.156665 9.516331 46 H 7.569944 4.027600 8.793616 2.139527 7.358946 47 H 10.826051 5.055032 13.115513 3.397024 10.980462 48 H 9.690922 5.882258 11.071070 3.398115 9.190890 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798884 6.118556 8.060095 7.492985 8.367610 33 H 5.703074 5.019567 6.813418 6.250726 7.054015 34 H 6.926602 6.458906 8.164649 7.770915 8.541782 35 H 6.179476 4.576018 7.105031 5.757878 6.928361 36 H 7.654740 6.269185 8.695736 7.498872 8.631321 37 H 6.517813 5.458053 7.591100 6.698839 7.673531 38 H 6.893559 5.307863 7.760140 6.386373 7.542532 39 H 8.694932 6.927757 9.576779 7.998571 9.270915 40 H 11.122742 10.214119 12.353518 11.538801 12.548568 41 H 11.112802 9.389681 12.037527 10.459790 11.744327 42 H 9.189213 8.640723 10.351908 9.866938 10.664758 43 H 2.907823 4.307813 4.240815 5.305468 5.281129 44 H 9.823885 8.506206 10.604143 9.391066 10.408765 45 H 1.080614 3.394026 2.125301 3.863583 3.378793 46 H 3.383169 1.079579 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764338 0.000000 33 H 8.372389 3.318444 0.000000 34 H 9.911856 2.561012 1.772583 0.000000 35 H 8.163809 3.051389 4.246993 4.686942 0.000000 36 H 9.900556 2.502252 4.720190 4.512598 1.770709 37 H 8.970826 2.478028 4.895067 4.821554 1.768281 38 H 8.715565 4.021782 2.545516 3.482429 3.454948 39 H 10.417530 4.279222 4.488034 4.651782 3.449021 40 H 13.901897 4.516218 6.118419 4.701561 6.455059 41 H 12.882404 5.766754 6.551514 6.203972 5.486511 42 H 11.966196 4.685982 3.630050 2.540459 6.708430 43 H 6.613989 5.154435 4.596492 5.166915 5.905078 44 H 11.435221 6.842524 4.767328 5.174757 7.103097 45 H 4.570224 6.834372 5.857790 6.893488 6.666051 46 H 4.584428 5.546683 4.583352 6.002920 3.685548 47 H 2.667837 8.937475 7.673742 8.976906 8.132712 48 H 2.667356 8.015641 6.771142 8.334050 5.953175 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935834 4.793016 0.000000 39 H 3.063024 4.609918 2.380273 0.000000 40 H 4.976334 6.180872 5.966168 4.938723 0.000000 41 H 4.437157 6.202117 4.704959 2.493162 4.286208 42 H 6.206779 6.988928 4.556944 5.337465 4.234656 43 H 6.830251 5.665614 6.565829 8.234526 9.341564 44 H 7.102231 8.264601 3.738045 4.568016 6.585555 45 H 7.990432 6.770969 7.381337 9.192145 11.158485 46 H 5.410939 4.801534 4.454135 5.926714 9.462269 47 H 9.691109 8.522434 8.767297 10.625006 13.251762 48 H 7.718627 7.074522 6.512820 7.983291 11.878987 41 42 43 44 45 41 H 0.000000 42 H 6.127751 0.000000 43 H 10.392976 7.469446 0.000000 44 H 5.467085 4.156406 9.292240 0.000000 45 H 11.550024 9.157060 2.243620 10.206137 0.000000 46 H 8.379790 8.124913 4.776830 7.802215 4.282163 47 H 13.082072 11.137198 4.688184 11.499466 2.448149 48 H 10.403675 10.326757 6.323734 9.446069 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901099 0.0620182 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3312543548 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2914388723 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3145. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3633 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3145. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1457 486. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000657 -0.000003382 -0.000002092 2 9 0.000000320 -0.000003253 -0.000000954 3 9 0.000000196 0.000000048 -0.000000460 4 8 -0.000000153 0.000001155 0.000000711 5 7 -0.000000309 -0.000001268 0.000003105 6 7 0.000000334 0.000000182 -0.000001441 7 7 -0.000000932 -0.000000486 0.000003573 8 7 -0.000000969 -0.000002260 0.000005240 9 7 -0.000000338 0.000004899 0.000000331 10 6 0.000000109 -0.000000197 -0.000000183 11 6 0.000000376 -0.000000561 -0.000001799 12 6 -0.000000180 -0.000001643 0.000001389 13 6 -0.000000060 -0.000000221 -0.000000205 14 6 0.000000615 0.000000923 -0.000003195 15 6 0.000000368 -0.000001052 -0.000001612 16 6 0.000000149 -0.000001862 -0.000000329 17 6 -0.000000129 0.000001417 0.000000159 18 6 0.000000196 -0.000000807 -0.000001389 19 6 0.000000563 -0.000001656 -0.000000447 20 6 -0.000000094 0.000001532 0.000000019 21 6 -0.000000933 -0.000003000 0.000003581 22 6 0.000000578 -0.000002350 -0.000001592 23 6 -0.000000145 0.000000009 -0.000000738 24 6 0.000000363 0.000000512 -0.000000829 25 6 -0.000000873 -0.000000456 0.000005450 26 6 0.000000208 -0.000000262 -0.000000931 27 6 0.000000003 0.000002326 -0.000000780 28 6 0.000000065 0.000000855 -0.000000450 29 6 -0.000000285 0.000003412 -0.000000329 30 6 -0.000000134 0.000002814 -0.000000413 31 6 -0.000000327 0.000003631 0.000000146 32 1 0.000000640 -0.000001756 -0.000002438 33 1 -0.000000243 -0.000001627 0.000001696 34 1 0.000000043 -0.000003169 0.000000773 35 1 0.000000422 0.000002204 -0.000002592 36 1 0.000000619 0.000001366 -0.000003148 37 1 0.000000877 0.000000751 -0.000004401 38 1 -0.000000564 0.000001438 0.000001935 39 1 -0.000000285 0.000002618 0.000000493 40 1 0.000000326 -0.000002897 -0.000001023 41 1 -0.000000225 0.000002784 0.000000233 42 1 -0.000000308 -0.000004139 0.000003036 43 1 0.000000593 -0.000003417 -0.000001694 44 1 -0.000001312 0.000000434 0.000006174 45 1 0.000000407 -0.000001598 -0.000001429 46 1 -0.000000051 0.000002833 -0.000000537 47 1 0.000000160 0.000000341 -0.000000692 48 1 -0.000000336 0.000004834 0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006174 RMS 0.000001820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000067 Search for a local minimum. Step number 187 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= -3.64D-12 DEPred=-2.04D-11 R= 1.78D-01 Trust test= 1.78D-01 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-6.09442283D-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= 1.41320464D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004101 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55475 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 -0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 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R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 -0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 -0.00000 0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 0.00000 0.00000 0.00000 0.00000 2.64378 R48 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 -0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 0.00000 0.00000 0.00000 0.00000 1.56033 A2 1.86440 -0.00000 0.00000 -0.00000 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0.00000 -0.00559 D85 0.00358 0.00000 0.00000 0.00000 0.00000 0.00358 D86 -3.13962 0.00000 0.00000 -0.00001 -0.00001 -3.13963 D87 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D88 0.00021 -0.00000 0.00000 -0.00001 -0.00001 0.00020 D89 -3.07206 -0.00000 0.00000 -0.00007 -0.00007 -3.07213 D90 0.06923 -0.00000 0.00000 -0.00007 -0.00007 0.06916 D91 0.07136 -0.00000 0.00000 -0.00007 -0.00007 0.07129 D92 -3.07054 -0.00000 0.00000 -0.00007 -0.00007 -3.07061 D93 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D94 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D95 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D96 3.13806 -0.00000 0.00000 -0.00000 -0.00000 3.13806 D97 3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13968 D98 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D99 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D100 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13968 0.00000 0.00000 -0.00000 -0.00000 -3.13968 D102 0.00714 -0.00000 0.00000 -0.00001 -0.00001 0.00713 D103 0.00222 0.00000 0.00000 -0.00000 -0.00000 0.00222 D104 -3.13415 -0.00000 0.00000 -0.00001 -0.00001 -3.13416 D105 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D106 0.00050 -0.00000 0.00000 0.00000 0.00000 0.00050 D107 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D108 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D109 -0.00167 -0.00000 0.00000 0.00000 0.00000 -0.00166 D110 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D111 3.13478 0.00000 0.00000 0.00001 0.00001 3.13478 D112 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D113 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D114 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D115 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13902 0.00000 0.00000 0.00000 0.00000 3.13903 D120 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D121 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000264 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.086716D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747127 -1.563782 2.599341 2 9 0 -3.557638 -0.956622 1.729430 3 9 0 -6.923136 -0.957269 -1.513393 4 8 0 -0.782906 0.324091 -1.209767 5 7 0 -2.191442 1.985873 0.816348 6 7 0 1.565466 -1.040962 0.233162 7 7 0 -1.983733 2.729470 -0.291357 8 7 0 -3.807499 3.454271 0.812082 9 7 0 8.668239 0.759156 -1.745497 10 6 0 -1.504158 -0.181153 -0.113054 11 6 0 -0.862872 -1.542497 0.272647 12 6 0 -1.381596 0.814052 1.060321 13 6 0 -2.968664 -0.393862 -0.487145 14 6 0 -0.774669 -2.470208 -0.935780 15 6 0 0.493708 -1.360428 0.886702 16 6 0 -3.929640 -0.773781 0.442631 17 6 0 -3.407240 -0.212303 -1.795935 18 6 0 2.658686 -0.932244 1.061393 19 6 0 -5.260513 -0.969852 0.133254 20 6 0 -4.733918 -0.398495 -2.159667 21 6 0 -3.287258 2.421188 1.450478 22 6 0 2.399400 -1.179318 2.382284 23 6 0 -5.637030 -0.774491 -1.183369 24 6 0 3.956221 -0.572928 0.480102 25 6 0 -2.977923 3.597058 -0.246064 26 6 0 5.120881 -0.526467 1.254041 27 6 0 4.038288 -0.268100 -0.882553 28 6 0 6.333154 -0.183540 0.688098 29 6 0 5.245845 0.075440 -1.460247 30 6 0 6.401980 0.119877 -0.675897 31 6 0 7.652168 0.472717 -1.265715 32 1 0 -1.515928 -1.984391 1.025784 33 1 0 -0.339403 1.116153 1.146253 34 1 0 -1.705977 0.376723 1.999345 35 1 0 -0.102073 -2.047183 -1.677556 36 1 0 -1.756505 -2.606805 -1.385854 37 1 0 -0.393722 -3.443803 -0.632943 38 1 0 -1.027714 1.260002 -1.300216 39 1 0 -2.679616 0.076304 -2.539473 40 1 0 -5.971672 -1.260268 0.890823 41 1 0 -5.066808 -0.256778 -3.176831 42 1 0 -3.654528 1.967358 2.355643 43 1 0 3.074136 -1.158224 3.220540 44 1 0 -3.100061 4.356496 -0.999994 45 1 0 5.085368 -0.764278 2.307564 46 1 0 3.139054 -0.304037 -1.478854 47 1 0 7.227462 -0.151298 1.293110 48 1 0 5.300257 0.309956 -2.513437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433553 0.000000 3 F 8.724412 4.673594 0.000000 4 O 4.518226 4.240076 6.279848 0.000000 5 N 4.941083 3.370235 6.039760 2.975002 0.000000 6 N 2.557699 5.337802 8.666823 3.075755 4.859650 7 N 5.851986 4.488656 6.283559 2.841005 1.350219 8 N 7.008549 4.512199 5.880197 4.799381 2.183541 9 N 9.328327 12.825408 15.687287 9.476310 11.224998 10 C 3.786428 2.865812 5.650542 1.406504 2.456043 11 C 2.829498 3.118851 6.345016 2.384973 3.809213 12 C 3.543182 2.884121 6.361623 2.398289 1.445177 13 C 4.970132 2.361524 4.124132 2.411467 2.822464 14 C 3.954055 4.139952 6.358165 2.807712 4.993381 15 C 1.743189 4.157722 7.805931 2.977000 4.291003 16 C 5.210340 1.351913 3.580603 3.719903 3.282786 17 C 6.197074 3.606222 3.605042 2.741978 3.624109 18 C 2.533413 6.252164 9.921767 4.310580 5.665615 19 C 6.521202 2.334039 2.340068 4.850459 4.315336 20 C 7.351729 4.101246 2.350015 4.127340 4.583237 21 C 5.785856 3.400077 5.780840 4.212660 1.338818 22 C 1.710243 5.996841 10.106200 5.028930 5.791927 23 C 7.462529 3.583496 1.340296 4.976956 4.846705 24 C 3.971303 7.626672 11.067165 5.110737 6.667405 25 C 6.971843 4.997465 6.157331 4.056986 2.084032 26 C 4.692076 8.702167 12.365380 6.453565 7.744256 27 C 4.963277 8.061923 11.001169 4.868436 6.839313 28 C 6.063136 9.975460 13.460106 7.382269 8.797247 29 C 6.277401 9.420217 12.212837 6.039073 8.009112 30 C 6.748278 10.302351 13.394788 7.207587 8.919397 31 C 8.171021 11.690751 14.647378 8.436569 10.174541 32 H 2.788263 2.391653 6.061378 3.296074 4.032763 33 H 3.236365 3.872148 7.397184 2.524854 2.072510 34 H 3.184851 2.297675 6.429433 3.339645 2.055364 35 H 4.387102 4.973711 6.909541 2.511035 5.181752 36 H 4.820566 3.958810 5.425063 3.093389 5.111903 37 H 3.909435 4.666609 7.042108 3.831607 5.900306 38 H 5.131312 4.526886 6.302201 0.971618 2.522101 39 H 6.390607 4.478994 4.486488 2.329597 3.891825 40 H 6.939266 2.573523 2.603334 5.817728 4.983283 41 H 8.299052 5.180616 2.589144 4.749586 5.407651 42 H 5.648265 2.991854 5.848648 4.864019 2.123768 43 H 2.442403 6.800329 11.063270 6.058189 6.587245 44 H 7.925008 5.990689 6.566246 4.655481 3.121625 45 H 4.420936 8.664455 12.603219 6.927684 7.920797 46 H 4.892847 7.454169 10.083430 3.981046 6.239057 47 H 6.759888 10.823923 14.448718 8.405735 9.670086 48 H 7.098055 9.902951 12.329528 6.221304 8.367898 6 7 8 9 10 6 N 0.000000 7 N 5.204623 0.000000 8 N 7.029298 2.251452 0.000000 9 N 7.589789 10.929830 13.017254 0.000000 10 C 3.206514 2.955251 4.401995 10.345372 0.000000 11 C 2.479903 4.452430 5.824904 10.010624 1.553470 12 C 3.579169 2.420419 3.594076 10.434310 1.543459 13 C 4.636369 3.280796 4.147259 11.761395 1.526422 14 C 2.980839 5.377153 6.881318 10.012640 2.539450 15 C 1.295314 4.924713 6.456568 8.845568 2.526197 16 C 5.505584 4.074072 4.245920 12.878057 2.557920 17 C 5.434310 3.597799 4.517270 12.114598 2.540626 18 C 1.375832 6.065487 7.817622 6.845012 4.390072 19 C 6.827081 4.960097 4.705839 14.160837 3.846156 20 C 6.769095 4.564895 4.953115 13.458437 3.829780 21 C 6.084183 2.197318 1.321158 12.486414 3.520832 22 C 2.309396 6.452816 7.903244 7.752071 4.739284 23 C 7.345306 5.140039 5.021099 14.398222 4.310249 24 C 2.448621 6.839886 8.752365 5.378741 5.506457 25 C 6.510244 1.320293 1.352130 12.080359 4.057654 26 C 3.734685 7.966488 9.785580 4.820146 6.773429 27 C 2.820812 6.752753 8.847836 4.820413 5.596284 28 C 4.865490 8.866543 10.774131 3.501954 7.878155 29 C 4.202282 7.789542 9.926883 3.501660 6.887910 30 C 5.056264 8.790792 10.842773 2.586243 7.931862 31 C 6.448705 9.944491 12.022099 1.159586 9.251729 32 H 3.318629 4.916726 5.905592 10.905243 2.132782 33 H 3.019174 2.715389 4.195969 9.467169 2.150701 34 H 3.978891 3.295434 3.911175 11.036053 2.194125 35 H 2.728371 5.317763 7.084805 9.208612 2.809906 36 H 4.013548 5.452100 6.765659 10.960581 2.750906 37 H 3.219037 6.383895 7.831053 10.050959 3.485432 38 H 3.790814 2.022647 4.123569 9.719087 1.926987 39 H 5.191966 3.546486 4.890368 11.396074 2.708411 40 H 7.568954 5.763611 5.188133 15.011837 4.704352 41 H 7.498671 5.171942 5.591884 13.846746 4.699460 42 H 6.387743 3.221642 2.148695 13.043377 3.915949 43 H 3.348770 7.282144 8.627438 7.722167 5.747025 44 H 7.240192 2.096561 2.144317 12.328403 4.891199 45 H 4.095046 8.302582 9.955687 5.620065 7.044238 46 H 2.439311 6.070853 8.223616 5.636787 4.841480 47 H 5.828652 9.780362 11.619031 3.483949 8.844172 48 H 4.828814 7.990507 10.192988 3.483507 7.232087 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524379 0.000000 14 C 1.526015 3.890905 3.053867 0.000000 15 C 1.500173 2.876677 3.848340 2.482303 0.000000 16 C 3.166210 3.065172 1.390071 3.838193 4.484122 17 C 3.538680 3.648951 1.392209 3.573295 4.871563 18 C 3.660041 4.401526 5.861304 4.259338 2.213818 19 C 4.436959 4.368954 2.443201 4.849402 5.816467 20 C 4.712737 4.803817 2.431764 4.633093 6.126479 21 C 4.793301 2.523224 3.432258 5.994422 5.377190 22 C 3.901907 4.474040 6.137317 4.769765 2.429245 23 C 5.049990 5.066194 2.783843 5.155513 6.497265 24 C 4.920036 5.545508 6.994402 5.290152 3.574140 25 C 5.581893 3.464105 3.998206 6.491669 6.157276 26 C 6.148231 6.642042 8.275871 6.582625 4.716053 27 C 5.194222 5.858409 7.019226 5.293077 4.109439 28 C 7.334995 7.787883 9.378126 7.641137 5.960172 29 C 6.552637 7.128940 8.285247 6.557589 5.491146 30 C 7.512742 8.005023 9.386614 7.634158 6.288140 31 C 8.884455 9.334659 10.684531 8.932035 7.696550 32 H 1.090399 2.801878 2.632333 2.152491 2.108864 33 H 2.847038 1.088493 3.444001 4.169689 2.625813 34 H 2.715827 1.085470 2.893234 4.193722 3.015672 35 H 2.153326 4.161708 3.516801 1.086999 2.720662 36 H 2.163783 4.222155 2.678456 1.088682 3.432408 37 H 2.157582 4.687469 3.994211 1.088447 2.727142 38 H 3.217930 2.428217 2.676497 3.756503 3.736842 39 H 3.718749 3.897133 2.125242 3.561654 4.885985 40 H 5.153798 5.039873 3.415774 5.639971 6.466156 41 H 5.587938 5.716723 3.414003 5.323913 6.974932 42 H 4.944825 2.859054 3.758618 6.230493 5.517228 43 H 4.933332 5.330100 7.130680 5.814602 3.485154 44 H 6.436051 4.443752 4.779768 7.212175 7.011278 45 H 6.334672 6.772619 8.533172 6.911549 4.843304 46 H 4.540589 5.304132 6.188358 4.506047 3.702658 47 H 8.272259 8.666140 10.353218 8.624349 6.853511 48 H 7.012702 7.594275 8.542615 6.864622 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619215 6.743745 0.000000 19 C 1.380356 2.780336 7.973492 0.000000 20 C 2.749484 1.388180 8.081504 2.420999 0.000000 21 C 3.411193 4.181970 6.837481 4.138595 4.803810 22 C 6.632002 7.218705 1.368586 7.986005 8.492540 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888507 7.715631 1.466494 9.231795 9.083905 25 C 4.525959 4.134931 7.348155 5.119646 4.765485 26 C 9.090185 9.062555 2.502832 10.451128 10.430093 27 C 8.093188 7.501551 2.474533 9.380406 8.865643 28 C 10.282684 10.052191 3.768504 11.633540 11.429614 29 C 9.409125 8.664373 3.750664 10.677801 10.015462 30 C 10.430345 9.878544 4.258801 11.741208 11.246267 31 C 11.773295 11.093282 5.685438 13.068108 12.448827 32 H 2.762544 3.831379 4.305309 3.980932 4.797669 33 H 4.117856 4.453414 3.632034 5.440120 5.703949 34 H 2.948167 4.200643 4.652250 4.234416 5.202574 35 H 4.557083 3.782185 4.045580 5.572178 4.940100 36 H 3.380215 2.937130 5.318560 4.155162 3.786874 37 H 4.559450 4.569073 4.300686 5.512997 5.517435 38 H 3.949046 2.841754 4.896191 4.994364 4.150328 39 H 3.343374 1.079620 6.517735 3.859914 2.142392 40 H 2.146495 3.859172 8.638273 1.078888 3.402966 41 H 3.828963 2.159402 8.837537 3.391557 1.079594 42 H 3.353974 4.695495 7.066784 4.018135 5.210602 43 H 7.544365 8.250335 2.210335 8.890061 9.512599 44 H 5.393432 4.647775 8.085991 5.858480 5.159872 45 H 9.205891 9.448163 2.733119 10.573889 10.793903 46 H 7.340245 6.554611 2.660499 8.578748 7.902918 47 H 11.206771 11.074422 4.640828 12.568405 12.452204 48 H 9.752118 8.752603 4.615231 10.962332 10.065373 21 22 23 24 25 21 C 0.000000 22 C 6.794850 0.000000 23 C 4.761401 8.801248 0.000000 24 C 7.897744 2.531738 9.738492 0.000000 25 C 2.087250 7.657518 5.201907 8.123943 0.000000 26 C 8.912018 3.017549 11.033364 1.399133 9.211102 27 C 8.144871 3.765027 9.693229 1.398743 8.035657 28 C 9.995908 4.397302 12.130001 2.417581 10.092658 29 C 9.316045 4.943855 10.919524 2.418359 9.028089 30 C 10.183263 5.202022 12.082846 2.792499 10.012898 31 C 11.438763 6.605202 13.347850 4.219156 11.126546 32 H 4.767296 4.221140 4.829875 5.677536 5.908266 33 H 3.238135 3.781269 6.088228 4.663597 3.880106 34 H 2.642261 4.407042 5.187305 5.938891 4.126774 35 H 6.316355 4.846943 5.700852 4.826869 6.494393 36 H 5.972328 5.788621 4.296144 6.344579 6.424867 37 H 6.863768 4.692656 5.909354 5.329427 7.510093 38 H 3.744357 5.590724 5.039703 5.600784 3.221239 39 H 4.667700 7.183083 3.362910 7.319404 4.212413 40 H 4.590470 8.503284 2.156440 9.960130 5.817960 41 H 5.634740 9.354095 2.137071 9.741056 5.273035 42 H 1.077113 6.822926 4.896188 8.239794 3.143660 43 H 7.510835 1.076284 9.768627 2.937796 8.441414 44 H 3.128142 8.504652 5.726855 8.733901 1.077067 45 H 8.999037 2.718872 11.276370 2.156666 9.516246 46 H 7.570028 4.027604 8.793650 2.139527 7.359057 47 H 10.825978 5.055028 13.115505 3.397024 10.980397 48 H 9.690993 5.882260 11.071104 3.398115 9.190989 26 27 28 29 30 26 C 0.000000 27 C 2.409107 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798888 6.118555 8.060099 7.492985 8.367612 33 H 5.703027 5.019600 6.813379 6.250753 7.054009 34 H 6.926559 6.458925 8.164613 7.770931 8.541771 35 H 6.179489 4.575998 7.105043 5.757862 6.928360 36 H 7.654756 6.269169 8.695751 7.498858 8.631322 37 H 6.517852 5.458031 7.591135 6.698822 7.673541 38 H 6.893542 5.307911 7.760129 6.386418 7.542547 39 H 8.694931 6.927787 9.576783 7.998603 9.270933 40 H 11.122729 10.214135 12.353509 11.538818 12.548572 41 H 11.112802 9.389708 12.037532 10.459820 11.744345 42 H 9.189150 8.640752 10.351853 9.866965 10.664744 43 H 2.907817 4.307816 4.240810 5.305470 5.281128 44 H 9.823843 8.506275 10.604110 9.391135 10.408783 45 H 1.080614 3.394026 2.125300 3.863584 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372384 3.318448 0.000000 34 H 9.911847 2.561015 1.772582 0.000000 35 H 8.163809 3.051389 4.246989 4.686942 0.000000 36 H 9.900557 2.502254 4.720187 4.512600 1.770709 37 H 8.970835 2.478024 4.895067 4.821552 1.768282 38 H 8.715582 4.021781 2.545521 3.482431 3.454949 39 H 10.417551 4.279216 4.488035 4.651783 3.449032 40 H 13.901903 4.516217 6.118421 4.701564 6.455074 41 H 12.882425 5.766748 6.551516 6.203975 5.486526 42 H 11.966184 4.685985 3.630045 2.540456 6.708440 43 H 6.613987 5.154434 4.596488 5.166901 5.905073 44 H 11.435243 6.842522 4.767330 5.174756 7.103107 45 H 4.570224 6.834379 5.857713 6.893421 6.666076 46 H 4.584428 5.546680 4.583426 6.002968 3.685505 47 H 2.667837 8.937481 7.673685 8.976854 8.132731 48 H 2.667356 8.015640 6.771192 8.334085 5.953148 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935819 4.793014 0.000000 39 H 3.063013 4.609915 2.380269 0.000000 40 H 4.976349 6.180874 5.966165 4.938722 0.000000 41 H 4.437154 6.202115 4.704953 2.493162 4.286208 42 H 6.206791 6.988931 4.556951 5.337480 4.234669 43 H 6.830252 5.665619 6.565838 8.234529 9.341554 44 H 7.102225 8.264603 3.738051 4.568021 6.585543 45 H 7.990461 6.771031 7.381298 9.192134 11.158462 46 H 5.410905 4.801479 4.454221 5.926761 9.462297 47 H 9.691131 8.522483 8.767271 10.625003 13.251746 48 H 7.718603 7.074486 6.512888 7.983335 11.879013 41 42 43 44 45 41 H 0.000000 42 H 6.127772 0.000000 43 H 10.392975 7.469419 0.000000 44 H 5.467084 4.156406 9.292242 0.000000 45 H 11.550014 9.156960 2.243607 10.206053 0.000000 46 H 8.379829 8.124983 4.776836 7.802335 4.282164 47 H 13.082071 11.137117 4.688177 11.499403 2.448148 48 H 10.403716 10.326814 6.323737 9.446181 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901103 0.0620182 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3308732292 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2910577582 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.chk" B after Tr= -0.000000 -0.000002 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2045. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2589 2161. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2045. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3101 590. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000628 -0.000003129 -0.000001948 2 9 0.000000472 -0.000003383 -0.000000698 3 9 0.000000025 0.000000043 -0.000000600 4 8 -0.000000300 0.000001619 0.000000553 5 7 -0.000000692 -0.000002183 0.000002803 6 7 0.000000258 0.000000068 -0.000001339 7 7 -0.000000746 0.000000116 0.000004332 8 7 -0.000000902 -0.000002039 0.000004861 9 7 -0.000000460 0.000004652 0.000000419 10 6 -0.000000083 -0.000000371 0.000000233 11 6 0.000000487 -0.000000655 -0.000001889 12 6 -0.000000151 -0.000001965 0.000001286 13 6 0.000000146 -0.000000176 -0.000000053 14 6 0.000000565 0.000001107 -0.000002981 15 6 0.000000500 -0.000001047 -0.000001832 16 6 0.000000304 -0.000001558 -0.000000774 17 6 -0.000000123 0.000001420 0.000000142 18 6 0.000000469 -0.000000512 -0.000001296 19 6 -0.000000045 -0.000001693 -0.000000947 20 6 -0.000000128 0.000001518 0.000000023 21 6 -0.000000222 -0.000002745 0.000003715 22 6 0.000000466 -0.000002655 -0.000001724 23 6 0.000000328 -0.000000067 -0.000000058 24 6 -0.000000020 0.000000438 -0.000001134 25 6 -0.000001276 -0.000000591 0.000004933 26 6 0.000000257 -0.000000188 -0.000001124 27 6 -0.000000064 0.000002300 -0.000000378 28 6 0.000000108 0.000000889 -0.000000897 29 6 -0.000000074 0.000003437 -0.000000134 30 6 -0.000000117 0.000002599 -0.000000128 31 6 -0.000000207 0.000004067 0.000000017 32 1 0.000000612 -0.000001847 -0.000002315 33 1 -0.000000243 -0.000001632 0.000001600 34 1 0.000000041 -0.000003141 0.000000797 35 1 0.000000389 0.000002195 -0.000002582 36 1 0.000000558 0.000001315 -0.000003221 37 1 0.000000909 0.000000697 -0.000004438 38 1 -0.000000436 0.000001425 0.000001867 39 1 -0.000000261 0.000002613 0.000000446 40 1 0.000000493 -0.000002874 -0.000001014 41 1 -0.000000247 0.000002790 0.000000243 42 1 -0.000000454 -0.000004227 0.000003128 43 1 0.000000580 -0.000003429 -0.000001673 44 1 -0.000001390 0.000000453 0.000006245 45 1 0.000000381 -0.000001681 -0.000001240 46 1 -0.000000093 0.000002873 -0.000000566 47 1 0.000000098 0.000000299 -0.000000731 48 1 -0.000000339 0.000004854 0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006245 RMS 0.000001821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000070 Search for a local minimum. Step number 188 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= 1.00D-11 DEPred=-2.09D-11 R=-4.79D-01 Trust test=-4.79D-01 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-6.54197000D-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: 0.48230 0.51770 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002166 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 -0.00000 0.00000 3.29415 R2 3.23189 -0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 -0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 -0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 -0.00000 0.00000 2.65791 R6 1.83609 -0.00000 -0.00000 0.00000 -0.00000 1.83609 R7 2.55154 0.00000 0.00000 -0.00000 0.00000 2.55154 R8 2.73099 0.00000 0.00000 -0.00000 0.00000 2.73099 R9 2.53000 -0.00000 -0.00000 0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 -0.00000 0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 -0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 0.00000 -0.00000 0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 -0.00000 -0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 -0.00000 -0.00000 0.00000 -0.00000 2.19130 R16 2.93563 0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 -0.00000 0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 -0.00000 0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 -0.00000 0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 -0.00000 0.00000 -0.00000 2.83492 R21 2.06056 0.00000 0.00000 -0.00000 0.00000 2.06056 R22 2.05695 -0.00000 -0.00000 0.00000 -0.00000 2.05695 R23 2.05124 0.00000 -0.00000 0.00000 0.00000 2.05124 R24 2.62685 -0.00000 -0.00000 0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 -0.00000 0.00000 2.63089 R26 2.05413 -0.00000 -0.00000 0.00000 0.00000 2.05413 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 -0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 -0.00000 0.00000 2.60849 R30 2.62328 0.00000 -0.00000 0.00000 -0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 -0.00000 -0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 -0.00000 -0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 -0.00000 0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 -0.00000 0.00000 -0.00000 2.03880 R36 2.61175 0.00000 0.00000 -0.00000 0.00000 2.61175 R37 2.04014 -0.00000 -0.00000 0.00000 -0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 0.00000 2.03388 R40 2.64398 0.00000 -0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 -0.00000 0.00000 -0.00000 2.64324 R42 2.03536 -0.00000 -0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 0.00000 0.00000 -0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 -0.00000 0.00000 2.04206 R45 2.61161 0.00000 0.00000 -0.00000 0.00000 2.61161 R46 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 -0.00000 -0.00000 0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 -0.00000 0.00000 -0.00000 2.04131 R49 2.64145 -0.00000 -0.00000 0.00000 -0.00000 2.64145 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 -0.00000 -0.00000 0.00000 -0.00000 1.56033 A2 1.86440 0.00000 0.00000 -0.00000 0.00000 1.86440 A3 2.09306 -0.00000 -0.00000 0.00000 -0.00000 2.09306 A4 1.91285 -0.00000 -0.00000 -0.00000 -0.00000 1.91285 A5 2.26836 0.00000 0.00000 -0.00000 0.00000 2.26836 A6 1.95327 0.00000 0.00000 -0.00000 0.00000 1.95327 A7 1.79047 0.00000 0.00000 0.00000 0.00000 1.79047 A8 1.79172 0.00000 0.00000 -0.00000 0.00000 1.79172 A9 1.87203 0.00000 0.00000 0.00000 0.00000 1.87203 A10 1.89699 -0.00000 -0.00000 0.00000 -0.00000 1.89699 A11 1.92939 0.00000 -0.00000 -0.00000 -0.00000 1.92939 A12 1.92145 0.00000 0.00000 -0.00000 0.00000 1.92145 A13 1.91219 -0.00000 0.00000 -0.00000 0.00000 1.91219 A14 1.93088 -0.00000 -0.00000 0.00000 -0.00000 1.93088 A15 1.93906 -0.00000 -0.00000 0.00000 -0.00000 1.93906 A16 1.94827 0.00000 -0.00000 0.00000 -0.00000 1.94826 A17 1.85396 0.00000 0.00000 -0.00000 0.00000 1.85396 A18 1.92373 0.00000 0.00000 -0.00000 0.00000 1.92373 A19 1.91261 0.00000 -0.00000 0.00000 -0.00000 1.91261 A20 1.88394 -0.00000 -0.00000 -0.00000 -0.00000 1.88394 A21 1.92835 -0.00000 -0.00000 0.00000 -0.00000 1.92835 A22 1.90162 0.00000 -0.00000 0.00000 -0.00000 1.90162 A23 1.88101 0.00000 0.00000 -0.00000 0.00000 1.88101 A24 1.89125 0.00000 -0.00000 -0.00000 -0.00000 1.89125 A25 1.95427 0.00000 0.00000 -0.00000 0.00000 1.95427 A26 1.90673 -0.00000 0.00000 -0.00000 0.00000 1.90673 A27 2.13819 -0.00000 -0.00000 0.00000 -0.00000 2.13819 A28 2.11118 0.00000 0.00000 -0.00000 0.00000 2.11118 A29 2.03382 -0.00000 -0.00000 -0.00000 -0.00000 2.03382 A30 1.91725 -0.00000 -0.00000 -0.00000 -0.00000 1.91725 A31 1.93000 0.00000 0.00000 -0.00000 0.00000 1.93000 A32 1.92164 0.00000 0.00000 -0.00000 0.00000 1.92164 A33 1.90154 -0.00000 -0.00000 -0.00000 -0.00000 1.90154 A34 1.89801 -0.00000 -0.00000 0.00000 -0.00000 1.89801 A35 1.89487 -0.00000 -0.00000 0.00000 -0.00000 1.89487 A36 1.98688 0.00000 -0.00000 0.00000 -0.00000 1.98688 A37 2.11701 -0.00000 0.00000 -0.00000 0.00000 2.11701 A38 2.17928 0.00000 -0.00000 0.00000 -0.00000 2.17928 A39 2.07532 -0.00000 -0.00000 -0.00000 -0.00000 2.07532 A40 2.04815 0.00000 -0.00000 0.00000 -0.00000 2.04815 A41 2.15969 0.00000 0.00000 -0.00000 0.00000 2.15969 A42 2.12927 -0.00000 -0.00000 0.00000 -0.00000 2.12927 A43 2.06007 0.00000 0.00000 -0.00000 0.00000 2.06007 A44 2.09382 0.00000 0.00000 -0.00000 0.00000 2.09382 A45 2.00006 -0.00000 0.00000 0.00000 0.00000 2.00006 A46 2.07577 -0.00000 -0.00000 -0.00000 -0.00000 2.07577 A47 2.20735 0.00000 0.00000 -0.00000 0.00000 2.20735 A48 2.04396 -0.00000 -0.00000 0.00000 -0.00000 2.04396 A49 2.11342 -0.00000 -0.00000 0.00000 -0.00000 2.11342 A50 2.12580 0.00000 0.00000 -0.00000 0.00000 2.12580 A51 2.06677 0.00000 0.00000 -0.00000 0.00000 2.06677 A52 2.12228 0.00000 0.00000 -0.00000 0.00000 2.12228 A53 2.09413 -0.00000 -0.00000 0.00000 -0.00000 2.09413 A54 1.92590 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 0.000140 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.740142D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747129 -1.563773 2.599350 2 9 0 -3.557640 -0.956619 1.729432 3 9 0 -6.923132 -0.957276 -1.513398 4 8 0 -0.782904 0.324088 -1.209763 5 7 0 -2.191444 1.985875 0.816342 6 7 0 1.565466 -1.040962 0.233168 7 7 0 -1.983728 2.729471 -0.291363 8 7 0 -3.807501 3.454272 0.812063 9 7 0 8.668234 0.759159 -1.745505 10 6 0 -1.504158 -0.181154 -0.113051 11 6 0 -0.862871 -1.542496 0.272656 12 6 0 -1.381599 0.814054 1.060322 13 6 0 -2.968662 -0.393864 -0.487143 14 6 0 -0.774669 -2.470212 -0.935767 15 6 0 0.493708 -1.360425 0.886709 16 6 0 -3.929640 -0.773781 0.442632 17 6 0 -3.407236 -0.212309 -1.795936 18 6 0 2.658687 -0.932242 1.061397 19 6 0 -5.260512 -0.969854 0.133252 20 6 0 -4.733913 -0.398502 -2.159669 21 6 0 -3.287263 2.421192 1.450465 22 6 0 2.399402 -1.179313 2.382290 23 6 0 -5.637027 -0.774496 -1.183371 24 6 0 3.956221 -0.572928 0.480104 25 6 0 -2.977919 3.597058 -0.246078 26 6 0 5.120889 -0.526507 1.254032 27 6 0 4.038277 -0.268060 -0.882542 28 6 0 6.333162 -0.183578 0.688086 29 6 0 5.245832 0.075482 -1.460239 30 6 0 6.401977 0.119880 -0.675900 31 6 0 7.652163 0.472722 -1.265720 32 1 0 -1.515927 -1.984388 1.025796 33 1 0 -0.339406 1.116156 1.146255 34 1 0 -1.705982 0.376729 1.999346 35 1 0 -0.102077 -2.047188 -1.677546 36 1 0 -1.756506 -2.606814 -1.385838 37 1 0 -0.393719 -3.443804 -0.632928 38 1 0 -1.027710 1.260000 -1.300214 39 1 0 -2.679611 0.076297 -2.539472 40 1 0 -5.971672 -1.260268 0.890821 41 1 0 -5.066802 -0.256788 -3.176834 42 1 0 -3.654538 1.967363 2.355629 43 1 0 3.074139 -1.158215 3.220545 44 1 0 -3.100054 4.356494 -1.000011 45 1 0 5.085385 -0.764353 2.307547 46 1 0 3.139036 -0.303967 -1.478836 47 1 0 7.227476 -0.151368 1.293090 48 1 0 5.300236 0.310029 -2.513422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433557 0.000000 3 F 8.724416 4.673594 0.000000 4 O 4.518226 4.240075 6.279848 0.000000 5 N 4.941085 3.370237 6.039759 2.975000 0.000000 6 N 2.557699 5.337803 8.666822 3.075753 4.859651 7 N 5.851986 4.488660 6.283564 2.841004 1.350219 8 N 7.008554 4.512201 5.880194 4.799377 2.183541 9 N 9.328327 12.825407 15.687278 9.476302 11.224994 10 C 3.786429 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118850 6.345016 2.384973 3.809212 12 C 3.543184 2.884120 6.361622 2.398289 1.445177 13 C 4.970134 2.361524 4.124132 2.411467 2.822463 14 C 3.954055 4.139948 6.358162 2.807714 4.993380 15 C 1.743189 4.157723 7.805931 2.976998 4.291004 16 C 5.210344 1.351913 3.580603 3.719902 3.282786 17 C 6.197075 3.606222 3.605042 2.741977 3.624108 18 C 2.533413 6.252166 9.921767 4.310578 5.665618 19 C 6.521206 2.334039 2.340068 4.850459 4.315336 20 C 7.351730 4.101246 2.350015 4.127340 4.583236 21 C 5.785862 3.400079 5.780837 4.212657 1.338818 22 C 1.710243 5.996846 10.106202 5.028929 5.791931 23 C 7.462531 3.583495 1.340296 4.976956 4.846704 24 C 3.971303 7.626673 11.067163 5.110733 6.667406 25 C 6.971844 4.997469 6.157334 4.056983 2.084033 26 C 4.692077 8.702176 12.365382 6.453571 7.744279 27 C 4.963276 8.061915 11.001158 4.868419 6.839288 28 C 6.063137 9.975467 13.460106 7.382272 8.797265 29 C 6.277400 9.420210 12.212825 6.039056 8.009088 30 C 6.748278 10.302351 13.394782 7.207581 8.919395 31 C 8.171021 11.690750 14.647371 8.436562 10.174538 32 H 2.788263 2.391652 6.061380 3.296075 4.032763 33 H 3.236365 3.872147 7.397184 2.524854 2.072510 34 H 3.184856 2.297674 6.429432 3.339645 2.055364 35 H 4.387104 4.973706 6.909533 2.511035 5.181750 36 H 4.820565 3.958804 5.425059 3.093395 5.111904 37 H 3.909433 4.666608 7.042108 3.831608 5.900306 38 H 5.131310 4.526886 6.302203 0.971618 2.522098 39 H 6.390607 4.478994 4.486488 2.329597 3.891823 40 H 6.939270 2.573523 2.603335 5.817727 4.983283 41 H 8.299054 5.180616 2.589144 4.749586 5.407649 42 H 5.648274 2.991853 5.848640 4.864017 2.123768 43 H 2.442404 6.800334 11.063273 6.058187 6.587249 44 H 7.925009 5.990694 6.566250 4.655478 3.121625 45 H 4.420937 8.664471 12.603226 6.927697 7.920838 46 H 4.892845 7.454154 10.083414 3.981013 6.239009 47 H 6.759889 10.823934 14.448722 8.405743 9.670116 48 H 7.098053 9.902938 12.329511 6.221280 8.367859 6 7 8 9 10 6 N 0.000000 7 N 5.204621 0.000000 8 N 7.029298 2.251451 0.000000 9 N 7.589788 10.929819 13.017248 0.000000 10 C 3.206514 2.955253 4.401994 10.345368 0.000000 11 C 2.479903 4.452430 5.824903 10.010622 1.553470 12 C 3.579170 2.420420 3.594076 10.434309 1.543458 13 C 4.636368 3.280799 4.147257 11.761389 1.526422 14 C 2.980839 5.377154 6.881315 10.012639 2.539450 15 C 1.295314 4.924712 6.456569 8.845567 2.526196 16 C 5.505584 4.074076 4.245920 12.878053 2.557919 17 C 5.434308 3.597802 4.517265 12.114589 2.540626 18 C 1.375832 6.065486 7.817625 6.845012 4.390073 19 C 6.827080 4.960102 4.705839 14.160833 3.846155 20 C 6.769092 4.564899 4.953111 13.458427 3.829779 21 C 6.084185 2.197318 1.321159 12.486412 3.520831 22 C 2.309396 6.452816 7.903250 7.752071 4.739285 23 C 7.345304 5.140044 5.021096 14.398214 4.310249 24 C 2.448620 6.839882 8.752366 5.378741 5.506456 25 C 6.510242 1.320293 1.352130 12.080349 4.057653 26 C 3.734683 7.966506 9.785606 4.820146 6.773436 27 C 2.820812 6.752720 8.847806 4.820413 5.596272 28 C 4.865488 8.866557 10.774153 3.501954 7.878160 29 C 4.202281 7.789510 9.926854 3.501660 6.887898 30 C 5.056262 8.790783 10.842769 2.586243 7.931859 31 C 6.448704 9.944480 12.022093 1.159586 9.251725 32 H 3.318629 4.916727 5.905592 10.905242 2.132782 33 H 3.019176 2.715387 4.195969 9.467169 2.150700 34 H 3.978895 3.295434 3.911176 11.036055 2.194125 35 H 2.728374 5.317761 7.084800 9.208613 2.809904 36 H 4.013549 5.452104 6.765657 10.960581 2.750908 37 H 3.219034 6.383895 7.831051 10.050956 3.485432 38 H 3.790811 2.022645 4.123564 9.719077 1.926988 39 H 5.191963 3.546488 4.890362 11.396063 2.708411 40 H 7.568953 5.763616 5.188134 15.011833 4.704352 41 H 7.498668 5.171946 5.591878 13.846734 4.699460 42 H 6.387747 3.221642 2.148695 13.043380 3.915947 43 H 3.348770 7.282143 8.627444 7.722168 5.747026 44 H 7.240189 2.096561 2.144317 12.328389 4.891199 45 H 4.095044 8.302619 9.955736 5.620065 7.044252 46 H 2.439312 6.070795 8.223561 5.636788 4.841457 47 H 5.828650 9.780389 11.619068 3.483949 8.844182 48 H 4.828814 7.990456 10.192939 3.483507 7.232069 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053865 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166210 3.065171 1.390071 3.838190 4.484123 17 C 3.538681 3.648950 1.392209 3.573294 4.871562 18 C 3.660040 4.401529 5.861304 4.259337 2.213818 19 C 4.436958 4.368954 2.443201 4.849398 5.816468 20 C 4.712737 4.803816 2.431764 4.633091 6.126479 21 C 4.793301 2.523224 3.432255 5.994420 5.377191 22 C 3.901908 4.474045 6.137319 4.769764 2.429245 23 C 5.049990 5.066194 2.783843 5.155510 6.497265 24 C 4.920035 5.545511 6.994400 5.290151 3.574140 25 C 5.581893 3.464106 3.998206 6.491667 6.157275 26 C 6.148229 6.642061 8.275876 6.582615 4.716052 27 C 5.194220 5.858391 7.019214 5.293086 4.109438 28 C 7.334993 7.787898 9.378129 7.641129 5.960171 29 C 6.552636 7.128924 8.285235 6.557596 5.491145 30 C 7.512740 8.005023 9.386609 7.634157 6.288139 31 C 8.884454 9.334658 10.684525 8.932034 7.696549 32 H 1.090399 2.801877 2.632335 2.152491 2.108864 33 H 2.847038 1.088493 3.444001 4.169689 2.625813 34 H 2.715828 1.085470 2.893234 4.193722 3.015676 35 H 2.153325 4.161707 3.516795 1.086999 2.720664 36 H 2.163783 4.222155 2.678455 1.088682 3.432408 37 H 2.157582 4.687469 3.994211 1.088447 2.727140 38 H 3.217930 2.428216 2.676498 3.756506 3.736840 39 H 3.718749 3.897132 2.125242 3.561654 4.885984 40 H 5.153797 5.039873 3.415774 5.639966 6.466157 41 H 5.587939 5.716722 3.414003 5.323911 6.974932 42 H 4.944825 2.859055 3.758613 6.230490 5.517232 43 H 4.933333 5.330104 7.130682 5.814601 3.485154 44 H 6.436051 4.443752 4.779769 7.212174 7.011276 45 H 6.334670 6.772652 8.533184 6.911532 4.843302 46 H 4.540588 5.304096 6.188337 4.506066 3.702657 47 H 8.272257 8.666163 10.353225 8.624336 6.853510 48 H 7.012701 7.594248 8.542596 6.864635 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619217 6.743744 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081503 2.420999 0.000000 21 C 3.411192 4.181966 6.837486 4.138594 4.803805 22 C 6.632005 7.218705 1.368586 7.986008 8.492540 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888507 7.715627 1.466494 9.231794 9.083901 25 C 4.525961 4.134930 7.348155 5.119649 4.765485 26 C 9.090192 9.062557 2.502832 10.451134 10.430095 27 C 8.093179 7.501537 2.474532 9.380397 8.865630 28 C 10.282688 10.052191 3.768504 11.633544 11.429613 29 C 9.409115 8.664358 3.750663 10.677791 10.015447 30 C 10.430342 9.878536 4.258800 11.741205 11.246259 31 C 11.773292 11.093273 5.685438 13.068104 12.448818 32 H 2.762545 3.831381 4.305309 3.980933 4.797672 33 H 4.117855 4.453413 3.632038 5.440120 5.703948 34 H 2.948166 4.200642 4.652257 4.234416 5.202572 35 H 4.557078 3.782179 4.045582 5.572171 4.940093 36 H 3.380210 2.937132 5.318560 4.155157 3.786873 37 H 4.559450 4.569074 4.300682 5.512997 5.517435 38 H 3.949047 2.841756 4.896188 4.994366 4.150330 39 H 3.343374 1.079620 6.517732 3.859914 2.142392 40 H 2.146494 3.859172 8.638275 1.078888 3.402966 41 H 3.828962 2.159402 8.837535 3.391557 1.079593 42 H 3.353969 4.695489 7.066793 4.018128 5.210594 43 H 7.544369 8.250336 2.210335 8.890066 9.512599 44 H 5.393436 4.647775 8.085990 5.858485 5.159873 45 H 9.205904 9.448171 2.733119 10.573901 10.793910 46 H 7.340228 6.554589 2.660498 8.578732 7.902899 47 H 11.206780 11.074425 4.640827 12.568413 12.452207 48 H 9.752103 8.752583 4.615231 10.962317 10.065352 21 22 23 24 25 21 C 0.000000 22 C 6.794858 0.000000 23 C 4.761397 8.801250 0.000000 24 C 7.897747 2.531738 9.738489 0.000000 25 C 2.087250 7.657520 5.201908 8.123941 0.000000 26 C 8.912045 3.017551 11.033367 1.399133 9.211124 27 C 8.144847 3.765026 9.693218 1.398743 8.035623 28 C 9.995930 4.397303 12.130002 2.417581 10.092675 29 C 9.316022 4.943855 10.919511 2.418359 9.028055 30 C 10.183262 5.202022 12.082840 2.792499 10.012889 31 C 11.438761 6.605202 13.347842 4.219156 11.126536 32 H 4.767295 4.221140 4.829877 5.677535 5.908267 33 H 3.238136 3.781273 6.088227 4.663601 3.880106 34 H 2.642262 4.407050 5.187303 5.938896 4.126775 35 H 6.316351 4.846944 5.700844 4.826870 6.494388 36 H 5.972326 5.788620 4.296140 6.344579 6.424868 37 H 6.863768 4.692652 5.909355 5.329423 7.510092 38 H 3.744353 5.590722 5.039705 5.600779 3.221235 39 H 4.667695 7.183082 3.362910 7.319398 4.212410 40 H 4.590469 8.503288 2.156440 9.960129 5.817964 41 H 5.634735 9.354096 2.137071 9.741051 5.273034 42 H 1.077113 6.822937 4.896179 8.239801 3.143660 43 H 7.510843 1.076284 9.768629 2.937797 8.441416 44 H 3.128142 8.504653 5.726858 8.733897 1.077067 45 H 8.999084 2.718875 11.276379 2.156665 9.516290 46 H 7.569981 4.027602 8.793633 2.139527 7.358996 47 H 10.826013 5.055030 13.115509 3.397024 10.980429 48 H 9.690952 5.882259 11.071086 3.398115 9.190934 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798886 6.118556 8.060097 7.492985 8.367611 33 H 5.703050 5.019580 6.813397 6.250736 7.054010 34 H 6.926579 6.458913 8.164630 7.770920 8.541774 35 H 6.179482 4.576009 7.105037 5.757871 6.928361 36 H 7.654748 6.269178 8.695744 7.498866 8.631322 37 H 6.517833 5.458044 7.591118 6.698832 7.673537 38 H 6.893551 5.307885 7.760134 6.386394 7.542538 39 H 8.694932 6.927771 9.576781 7.998587 9.270924 40 H 11.122735 10.214126 12.353513 11.538809 12.548569 41 H 11.112802 9.389694 12.037530 10.459805 11.744336 42 H 9.189180 8.640734 10.351879 9.866947 10.664748 43 H 2.907820 4.307814 4.240813 5.305469 5.281128 44 H 9.823864 8.506237 10.604126 9.391096 10.408772 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372384 3.318446 0.000000 34 H 9.911849 2.561014 1.772582 0.000000 35 H 8.163810 3.051389 4.246990 4.686942 0.000000 36 H 9.900557 2.502253 4.720188 4.512599 1.770709 37 H 8.970832 2.478026 4.895067 4.821553 1.768282 38 H 8.715572 4.021781 2.545519 3.482430 3.454948 39 H 10.417540 4.279219 4.488035 4.651783 3.449027 40 H 13.901899 4.516218 6.118420 4.701563 6.455067 41 H 12.882415 5.766750 6.551515 6.203974 5.486519 42 H 11.966186 4.685984 3.630047 2.540458 6.708435 43 H 6.613988 5.154434 4.596491 5.166908 5.905076 44 H 11.435229 6.842523 4.767329 5.174756 7.103102 45 H 4.570224 6.834376 5.857752 6.893455 6.666063 46 H 4.584428 5.546682 4.583384 6.002941 3.685529 47 H 2.667837 8.937478 7.673713 8.976879 8.132722 48 H 2.667356 8.015641 6.771163 8.334064 5.953163 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935826 4.793015 0.000000 39 H 3.063018 4.609916 2.380271 0.000000 40 H 4.976342 6.180873 5.966166 4.938723 0.000000 41 H 4.437156 6.202116 4.704956 2.493162 4.286208 42 H 6.206786 6.988930 4.556948 5.337474 4.234664 43 H 6.830251 5.665616 6.565835 8.234528 9.341558 44 H 7.102228 8.264602 3.738048 4.568019 6.585548 45 H 7.990446 6.770999 7.381319 9.192140 11.158474 46 H 5.410923 4.801510 4.454175 5.926736 9.462282 47 H 9.691120 8.522458 8.767285 10.625005 13.251754 48 H 7.718616 7.074507 6.512851 7.983312 11.878999 41 42 43 44 45 41 H 0.000000 42 H 6.127763 0.000000 43 H 10.392976 7.469432 0.000000 44 H 5.467085 4.156406 9.292242 0.000000 45 H 11.550019 9.157010 2.243614 10.206097 0.000000 46 H 8.379809 8.124944 4.776833 7.802270 4.282164 47 H 13.082072 11.137156 4.688181 11.499435 2.448148 48 H 10.403695 10.326781 6.323735 9.446119 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901100 0.0620182 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3310917668 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2912762908 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3390 3102. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2395. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2398 767. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000644 -0.000003259 -0.000002019 2 9 0.000000385 -0.000003312 -0.000000871 3 9 0.000000099 0.000000044 -0.000000530 4 8 -0.000000225 0.000001385 0.000000635 5 7 -0.000000596 -0.000001677 0.000003015 6 7 0.000000253 0.000000122 -0.000001394 7 7 -0.000000799 -0.000000158 0.000003881 8 7 -0.000000933 -0.000002238 0.000005154 9 7 -0.000000387 0.000004778 0.000000371 10 6 0.000000020 -0.000000277 -0.000000013 11 6 0.000000445 -0.000000630 -0.000001842 12 6 -0.000000152 -0.000001834 0.000001347 13 6 0.000000012 -0.000000200 -0.000000138 14 6 0.000000590 0.000001021 -0.000003096 15 6 0.000000464 -0.000001035 -0.000001729 16 6 0.000000276 -0.000001713 -0.000000484 17 6 -0.000000129 0.000001418 0.000000146 18 6 0.000000313 -0.000000668 -0.000001356 19 6 0.000000271 -0.000001680 -0.000000661 20 6 -0.000000075 0.000001536 0.000000009 21 6 -0.000000616 -0.000002855 0.000003658 22 6 0.000000514 -0.000002503 -0.000001627 23 6 0.000000065 -0.000000025 -0.000000443 24 6 0.000000221 0.000000479 -0.000000965 25 6 -0.000001026 -0.000000531 0.000005146 26 6 0.000000228 -0.000000221 -0.000001007 27 6 -0.000000016 0.000002315 -0.000000613 28 6 0.000000061 0.000000874 -0.000000662 29 6 -0.000000160 0.000003419 -0.000000228 30 6 -0.000000108 0.000002720 -0.000000326 31 6 -0.000000318 0.000003835 0.000000108 32 1 0.000000620 -0.000001802 -0.000002373 33 1 -0.000000233 -0.000001626 0.000001646 34 1 0.000000039 -0.000003153 0.000000787 35 1 0.000000401 0.000002197 -0.000002580 36 1 0.000000590 0.000001342 -0.000003182 37 1 0.000000891 0.000000729 -0.000004418 38 1 -0.000000501 0.000001425 0.000001906 39 1 -0.000000277 0.000002614 0.000000477 40 1 0.000000399 -0.000002889 -0.000001012 41 1 -0.000000239 0.000002786 0.000000244 42 1 -0.000000361 -0.000004162 0.000003042 43 1 0.000000589 -0.000003423 -0.000001680 44 1 -0.000001354 0.000000456 0.000006199 45 1 0.000000392 -0.000001626 -0.000001351 46 1 -0.000000075 0.000002843 -0.000000550 47 1 0.000000138 0.000000330 -0.000000703 48 1 -0.000000339 0.000004831 0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006199 RMS 0.000001817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000076 RMS 0.000000016 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= -4.09D-12 DEPred=-1.74D-11 R= 2.35D-01 Trust test= 2.35D-01 RLast= 7.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-4.52551358D-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= 1.41320465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001873 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 -0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 -0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 -0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 -0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 -0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 -0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 -0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 -0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 -0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 0.00000 0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 -0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 -0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 -0.00000 0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 0.00000 0.00000 0.00000 0.00000 2.64378 R48 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 -0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 0.00000 0.00000 0.00000 0.00000 1.56033 A2 1.86440 -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 0.000124 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.349202D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563776 2.599343 2 9 0 -3.557638 -0.956626 1.729430 3 9 0 -6.923134 -0.957272 -1.513396 4 8 0 -0.782906 0.324093 -1.209764 5 7 0 -2.191445 1.985873 0.816349 6 7 0 1.565467 -1.040962 0.233163 7 7 0 -1.983732 2.729472 -0.291355 8 7 0 -3.807503 3.454269 0.812077 9 7 0 8.668240 0.759151 -1.745500 10 6 0 -1.504159 -0.181152 -0.113053 11 6 0 -0.862871 -1.542495 0.272649 12 6 0 -1.381599 0.814052 1.060323 13 6 0 -2.968663 -0.393862 -0.487144 14 6 0 -0.774668 -2.470207 -0.935777 15 6 0 0.493708 -1.360426 0.886703 16 6 0 -3.929640 -0.773783 0.442631 17 6 0 -3.407239 -0.212302 -1.795935 18 6 0 2.658687 -0.932242 1.061393 19 6 0 -5.260512 -0.969855 0.133252 20 6 0 -4.733917 -0.398495 -2.159668 21 6 0 -3.287263 2.421187 1.450475 22 6 0 2.399401 -1.179314 2.382285 23 6 0 -5.637028 -0.774493 -1.183370 24 6 0 3.956222 -0.572928 0.480102 25 6 0 -2.977923 3.597058 -0.246065 26 6 0 5.120883 -0.526473 1.254039 27 6 0 4.038287 -0.268095 -0.882552 28 6 0 6.333157 -0.183547 0.688095 29 6 0 5.245844 0.075444 -1.460246 30 6 0 6.401981 0.119875 -0.675899 31 6 0 7.652169 0.472714 -1.265717 32 1 0 -1.515927 -1.984390 1.025787 33 1 0 -0.339406 1.116154 1.146256 34 1 0 -1.705981 0.376723 1.999346 35 1 0 -0.102075 -2.047181 -1.677555 36 1 0 -1.756505 -2.606807 -1.385850 37 1 0 -0.393719 -3.443800 -0.632942 38 1 0 -1.027713 1.260005 -1.300212 39 1 0 -2.679615 0.076306 -2.539471 40 1 0 -5.971671 -1.260273 0.890821 41 1 0 -5.066806 -0.256777 -3.176832 42 1 0 -3.654536 1.967355 2.355638 43 1 0 3.074137 -1.158219 3.220541 44 1 0 -3.100060 4.356497 -0.999995 45 1 0 5.085371 -0.764288 2.307561 46 1 0 3.139052 -0.304027 -1.478852 47 1 0 7.227465 -0.151310 1.293106 48 1 0 5.300255 0.309963 -2.513436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433553 0.000000 3 F 8.724413 4.673594 0.000000 4 O 4.518225 4.240076 6.279848 0.000000 5 N 4.941081 3.370237 6.039759 2.975001 0.000000 6 N 2.557699 5.337802 8.666823 3.075755 4.859653 7 N 5.851983 4.488660 6.283562 2.841005 1.350219 8 N 7.008549 4.512201 5.880193 4.799378 2.183541 9 N 9.328327 12.825410 15.687286 9.476310 11.225003 10 C 3.786427 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118850 6.345016 2.384973 3.809213 12 C 3.543180 2.884121 6.361622 2.398289 1.445177 13 C 4.970131 2.361524 4.124132 2.411467 2.822463 14 C 3.954056 4.139949 6.358164 2.807713 4.993381 15 C 1.743189 4.157722 7.805931 2.976999 4.291003 16 C 5.210341 1.351913 3.580603 3.719902 3.282786 17 C 6.197073 3.606222 3.605042 2.741977 3.624108 18 C 2.533413 6.252165 9.921767 4.310580 5.665617 19 C 6.521203 2.334039 2.340068 4.850459 4.315336 20 C 7.351729 4.101246 2.350015 4.127340 4.583236 21 C 5.785857 3.400079 5.780837 4.212658 1.338818 22 C 1.710243 5.996843 10.106200 5.028929 5.791928 23 C 7.462529 3.583495 1.340296 4.976956 4.846704 24 C 3.971303 7.626673 11.067165 5.110737 6.667408 25 C 6.971841 4.997468 6.157332 4.056984 2.084032 26 C 4.692076 8.702170 12.365380 6.453566 7.744262 27 C 4.963277 8.061923 11.001168 4.868435 6.839313 28 C 6.063136 9.975462 13.460106 7.382270 8.797253 29 C 6.277401 9.420217 12.212835 6.039072 8.009113 30 C 6.748278 10.302353 13.394787 7.207587 8.919401 31 C 8.171021 11.690752 14.647377 8.436570 10.174546 32 H 2.788263 2.391652 6.061379 3.296074 4.032763 33 H 3.236363 3.872148 7.397184 2.524854 2.072510 34 H 3.184851 2.297675 6.429432 3.339645 2.055364 35 H 4.387104 4.973708 6.909537 2.511035 5.181751 36 H 4.820566 3.958806 5.425061 3.093392 5.111903 37 H 3.909436 4.666607 7.042108 3.831607 5.900306 38 H 5.131309 4.526886 6.302202 0.971618 2.522099 39 H 6.390607 4.478994 4.486488 2.329597 3.891823 40 H 6.939266 2.573523 2.603334 5.817728 4.983283 41 H 8.299053 5.180616 2.589144 4.749586 5.407649 42 H 5.648268 2.991854 5.848641 4.864017 2.123768 43 H 2.442404 6.800330 11.063271 6.058188 6.587246 44 H 7.925006 5.990693 6.566248 4.655479 3.121625 45 H 4.420936 8.664459 12.603220 6.927686 7.920805 46 H 4.892847 7.454168 10.083428 3.981042 6.239054 47 H 6.759888 10.823926 14.448719 8.405737 9.670094 48 H 7.098054 9.902950 12.329526 6.221303 8.367897 6 7 8 9 10 6 N 0.000000 7 N 5.204624 0.000000 8 N 7.029300 2.251452 0.000000 9 N 7.589789 10.929832 13.017259 0.000000 10 C 3.206515 2.955252 4.401994 10.345374 0.000000 11 C 2.479903 4.452430 5.824903 10.010623 1.553470 12 C 3.579171 2.420419 3.594076 10.434315 1.543458 13 C 4.636369 3.280798 4.147257 11.761395 1.526422 14 C 2.980839 5.377153 6.881315 10.012638 2.539450 15 C 1.295314 4.924713 6.456568 8.845568 2.526197 16 C 5.505584 4.074075 4.245919 12.878058 2.557920 17 C 5.434310 3.597801 4.517265 12.114597 2.540626 18 C 1.375832 6.065487 7.817625 6.845012 4.390073 19 C 6.827081 4.960101 4.705838 14.160838 3.846155 20 C 6.769095 4.564897 4.953110 13.458436 3.829779 21 C 6.084186 2.197318 1.321159 12.486420 3.520831 22 C 2.309396 6.452814 7.903246 7.752071 4.739284 23 C 7.345306 5.140042 5.021095 14.398221 4.310249 24 C 2.448621 6.839886 8.752369 5.378741 5.506458 25 C 6.510245 1.320293 1.352130 12.080362 4.057653 26 C 3.734684 7.966491 9.785587 4.820146 6.773431 27 C 2.820812 6.752751 8.847835 4.820413 5.596284 28 C 4.865489 8.866546 10.774139 3.501954 7.878157 29 C 4.202281 7.789540 9.926883 3.501660 6.887910 30 C 5.056263 8.790793 10.842777 2.586243 7.931863 31 C 6.448705 9.944492 12.022104 1.159586 9.251730 32 H 3.318629 4.916727 5.905591 10.905242 2.132782 33 H 3.019177 2.715388 4.195969 9.467175 2.150701 34 H 3.978895 3.295434 3.911175 11.036058 2.194125 35 H 2.728372 5.317762 7.084801 9.208612 2.809905 36 H 4.013548 5.452102 6.765657 10.960581 2.750907 37 H 3.219034 6.383895 7.831051 10.050955 3.485432 38 H 3.790814 2.022646 4.123565 9.719087 1.926988 39 H 5.191966 3.546487 4.890362 11.396073 2.708411 40 H 7.568954 5.763615 5.188133 15.011837 4.704352 41 H 7.498671 5.171944 5.591878 13.846744 4.699460 42 H 6.387747 3.221642 2.148695 13.043386 3.915947 43 H 3.348770 7.282142 8.627440 7.722167 5.747025 44 H 7.240192 2.096561 2.144317 12.328405 4.891199 45 H 4.095046 8.302587 9.955698 5.620064 7.044240 46 H 2.439311 6.070847 8.223611 5.636787 4.841478 47 H 5.828652 9.780367 11.619041 3.483949 8.844175 48 H 4.828814 7.990503 10.192986 3.483507 7.232087 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053866 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166209 3.065172 1.390071 3.838191 4.484123 17 C 3.538681 3.648950 1.392209 3.573295 4.871563 18 C 3.660041 4.401528 5.861305 4.259338 2.213818 19 C 4.436958 4.368954 2.443201 4.849400 5.816467 20 C 4.712738 4.803816 2.431764 4.633093 6.126479 21 C 4.793301 2.523224 3.432255 5.994420 5.377191 22 C 3.901907 4.474042 6.137318 4.769765 2.429245 23 C 5.049990 5.066194 2.783843 5.155511 6.497265 24 C 4.920036 5.545512 6.994402 5.290152 3.574140 25 C 5.581893 3.464105 3.998206 6.491668 6.157275 26 C 6.148231 6.642048 8.275872 6.582623 4.716053 27 C 5.194221 5.858410 7.019225 5.293078 4.109439 28 C 7.334995 7.787888 9.378127 7.641135 5.960171 29 C 6.552637 7.128941 8.285246 6.557589 5.491146 30 C 7.512742 8.005027 9.386614 7.634157 6.288140 31 C 8.884455 9.334663 10.684531 8.932034 7.696549 32 H 1.090399 2.801878 2.632334 2.152491 2.108864 33 H 2.847038 1.088493 3.444001 4.169689 2.625813 34 H 2.715828 1.085470 2.893234 4.193722 3.015674 35 H 2.153325 4.161707 3.516798 1.086999 2.720663 36 H 2.163783 4.222155 2.678456 1.088682 3.432408 37 H 2.157582 4.687469 3.994211 1.088447 2.727141 38 H 3.217930 2.428216 2.676498 3.756505 3.736840 39 H 3.718749 3.897132 2.125242 3.561655 4.885985 40 H 5.153797 5.039873 3.415774 5.639968 6.466156 41 H 5.587939 5.716722 3.414003 5.323913 6.974932 42 H 4.944825 2.859055 3.758614 6.230491 5.517230 43 H 4.933332 5.330101 7.130680 5.814602 3.485154 44 H 6.436051 4.443752 4.779768 7.212174 7.011277 45 H 6.334671 6.772626 8.533174 6.911546 4.843303 46 H 4.540589 5.304130 6.188355 4.506048 3.702658 47 H 8.272259 8.666146 10.353220 8.624346 6.853510 48 H 7.012702 7.594276 8.542613 6.864623 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619216 6.743745 0.000000 19 C 1.380356 2.780337 7.973492 0.000000 20 C 2.749484 1.388180 8.081504 2.420999 0.000000 21 C 3.411192 4.181966 6.837485 4.138593 4.803805 22 C 6.632003 7.218705 1.368586 7.986006 8.492540 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888508 7.715630 1.466494 9.231795 9.083904 25 C 4.525961 4.134929 7.348156 5.119648 4.765484 26 C 9.090187 9.062556 2.502832 10.451130 10.430094 27 C 8.093188 7.501550 2.474533 9.380405 8.865641 28 C 10.282685 10.052191 3.768504 11.633542 11.429614 29 C 9.409124 8.664371 3.750664 10.677800 10.015459 30 C 10.430346 9.878543 4.258801 11.741209 11.246266 31 C 11.773296 11.093281 5.685438 13.068108 12.448826 32 H 2.762544 3.831380 4.305309 3.980932 4.797671 33 H 4.117855 4.453413 3.632037 5.440120 5.703948 34 H 2.948167 4.200642 4.652254 4.234416 5.202572 35 H 4.557080 3.782182 4.045582 5.572174 4.940097 36 H 3.380212 2.937132 5.318560 4.155159 3.786874 37 H 4.559450 4.569074 4.300683 5.512997 5.517436 38 H 3.949047 2.841755 4.896190 4.994365 4.150329 39 H 3.343374 1.079620 6.517735 3.859914 2.142392 40 H 2.146494 3.859172 8.638274 1.078888 3.402966 41 H 3.828963 2.159402 8.837537 3.391557 1.079593 42 H 3.353970 4.695489 7.066790 4.018129 5.210595 43 H 7.544366 8.250335 2.210335 8.890063 9.512599 44 H 5.393435 4.647774 8.085991 5.858483 5.159872 45 H 9.205894 9.448164 2.733119 10.573892 10.793904 46 H 7.340243 6.554608 2.660499 8.578746 7.902915 47 H 11.206773 11.074422 4.640828 12.568407 12.452205 48 H 9.752117 8.752601 4.615231 10.962331 10.065370 21 22 23 24 25 21 C 0.000000 22 C 6.794853 0.000000 23 C 4.761397 8.801248 0.000000 24 C 7.897748 2.531738 9.738492 0.000000 25 C 2.087250 7.657518 5.201907 8.123945 0.000000 26 C 8.912026 3.017550 11.033365 1.399133 9.211107 27 C 8.144872 3.765027 9.693228 1.398743 8.035654 28 C 9.995917 4.397302 12.130001 2.417581 10.092663 29 C 9.316047 4.943855 10.919522 2.418359 9.028087 30 C 10.183268 5.202022 12.082846 2.792499 10.012900 31 C 11.438769 6.605202 13.347849 4.219156 11.126548 32 H 4.767295 4.221140 4.829876 5.677535 5.908266 33 H 3.238136 3.781270 6.088227 4.663601 3.880106 34 H 2.642262 4.407046 5.187304 5.938896 4.126775 35 H 6.316352 4.846944 5.700848 4.826870 6.494390 36 H 5.972326 5.788620 4.296142 6.344579 6.424867 37 H 6.863767 4.692655 5.909355 5.329424 7.510092 38 H 3.744354 5.590722 5.039704 5.600783 3.221236 39 H 4.667695 7.183082 3.362910 7.319403 4.212410 40 H 4.590469 8.503285 2.156440 9.960130 5.817963 41 H 5.634734 9.354095 2.137071 9.741055 5.273032 42 H 1.077113 6.822931 4.896180 8.239801 3.143660 43 H 7.510839 1.076284 9.768627 2.937796 8.441413 44 H 3.128142 8.504651 5.726857 8.733901 1.077067 45 H 8.999048 2.718873 11.276372 2.156665 9.516253 46 H 7.570025 4.027604 8.793648 2.139527 7.359050 47 H 10.825988 5.055028 13.115506 3.397024 10.980404 48 H 9.690992 5.882260 11.071101 3.398115 9.190985 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798887 6.118555 8.060098 7.492985 8.367612 33 H 5.703034 5.019602 6.813386 6.250756 7.054014 34 H 6.926566 6.458927 8.164619 7.770934 8.541777 35 H 6.179489 4.576000 7.105043 5.757864 6.928361 36 H 7.654754 6.269170 8.695749 7.498859 8.631322 37 H 6.517847 5.458030 7.591129 6.698819 7.673537 38 H 6.893543 5.307908 7.760130 6.386416 7.542547 39 H 8.694931 6.927785 9.576782 7.998601 9.270932 40 H 11.122731 10.214134 12.353510 11.538817 12.548573 41 H 11.112802 9.389706 12.037532 10.459818 11.744344 42 H 9.189161 8.640755 10.351864 9.866969 10.664752 43 H 2.907817 4.307816 4.240811 5.305470 5.281128 44 H 9.823847 8.506271 10.604114 9.391132 10.408784 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372389 3.318447 0.000000 34 H 9.911852 2.561015 1.772582 0.000000 35 H 8.163809 3.051389 4.246990 4.686942 0.000000 36 H 9.900557 2.502253 4.720188 4.512600 1.770709 37 H 8.970831 2.478025 4.895067 4.821553 1.768282 38 H 8.715582 4.021781 2.545519 3.482430 3.454949 39 H 10.417550 4.279218 4.488034 4.651782 3.449030 40 H 13.901903 4.516217 6.118420 4.701563 6.455070 41 H 12.882424 5.766749 6.551515 6.203974 5.486523 42 H 11.966192 4.685984 3.630047 2.540457 6.708437 43 H 6.613988 5.154434 4.596488 5.166903 5.905075 44 H 11.435244 6.842523 4.767329 5.174756 7.103104 45 H 4.570224 6.834379 5.857721 6.893429 6.666075 46 H 4.584428 5.546681 4.583425 6.002968 3.685508 47 H 2.667837 8.937480 7.673693 8.976862 8.132731 48 H 2.667356 8.015640 6.771194 8.334086 5.953150 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935823 4.793014 0.000000 39 H 3.063016 4.609916 2.380270 0.000000 40 H 4.976345 6.180873 5.966166 4.938723 0.000000 41 H 4.437156 6.202116 4.704955 2.493162 4.286208 42 H 6.206787 6.988930 4.556949 5.337474 4.234665 43 H 6.830252 5.665619 6.565835 8.234528 9.341555 44 H 7.102226 8.264602 3.738049 4.568018 6.585547 45 H 7.990459 6.771024 7.381300 9.192134 11.158465 46 H 5.410908 4.801480 4.454216 5.926757 9.462295 47 H 9.691129 8.522476 8.767273 10.625003 13.251748 48 H 7.718604 7.074485 6.512885 7.983332 11.879011 41 42 43 44 45 41 H 0.000000 42 H 6.127764 0.000000 43 H 10.392975 7.469426 0.000000 44 H 5.467083 4.156406 9.292240 0.000000 45 H 11.550015 9.156974 2.243608 10.206060 0.000000 46 H 8.379826 8.124982 4.776835 7.802327 4.282164 47 H 13.082071 11.137130 4.688177 11.499409 2.448148 48 H 10.403713 10.326815 6.323737 9.446175 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901103 0.0620181 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3309001031 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2910846286 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1851. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1295 811. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1458. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3633 238. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000643 -0.000003189 -0.000002009 2 9 0.000000423 -0.000003337 -0.000000775 3 9 0.000000068 0.000000044 -0.000000563 4 8 -0.000000262 0.000001474 0.000000610 5 7 -0.000000581 -0.000001866 0.000002872 6 7 0.000000268 0.000000144 -0.000001402 7 7 -0.000000827 -0.000000098 0.000004135 8 7 -0.000000953 -0.000002077 0.000005001 9 7 -0.000000356 0.000004750 0.000000360 10 6 -0.000000038 -0.000000317 0.000000116 11 6 0.000000462 -0.000000628 -0.000001875 12 6 -0.000000165 -0.000001854 0.000001319 13 6 0.000000084 -0.000000199 -0.000000093 14 6 0.000000581 0.000001056 -0.000003047 15 6 0.000000439 -0.000001091 -0.000001734 16 6 0.000000262 -0.000001652 -0.000000663 17 6 -0.000000113 0.000001418 0.000000169 18 6 0.000000401 -0.000000640 -0.000001300 19 6 0.000000139 -0.000001678 -0.000000803 20 6 -0.000000131 0.000001520 0.000000017 21 6 -0.000000402 -0.000002854 0.000003662 22 6 0.000000483 -0.000002557 -0.000001672 23 6 0.000000203 -0.000000042 -0.000000244 24 6 0.000000082 0.000000464 -0.000001042 25 6 -0.000001112 -0.000000567 0.000005063 26 6 0.000000303 -0.000000217 -0.000001044 27 6 -0.000000029 0.000002329 -0.000000541 28 6 0.000000121 0.000000902 -0.000000909 29 6 -0.000000008 0.000003455 -0.000000131 30 6 -0.000000029 0.000002694 -0.000000249 31 6 -0.000000522 0.000003851 0.000000190 32 1 0.000000625 -0.000001817 -0.000002353 33 1 -0.000000251 -0.000001632 0.000001630 34 1 0.000000046 -0.000003149 0.000000793 35 1 0.000000397 0.000002195 -0.000002584 36 1 0.000000578 0.000001331 -0.000003197 37 1 0.000000901 0.000000710 -0.000004426 38 1 -0.000000470 0.000001434 0.000001876 39 1 -0.000000268 0.000002612 0.000000453 40 1 0.000000443 -0.000002879 -0.000001019 41 1 -0.000000238 0.000002786 0.000000238 42 1 -0.000000415 -0.000004204 0.000003106 43 1 0.000000583 -0.000003426 -0.000001682 44 1 -0.000001372 0.000000456 0.000006219 45 1 0.000000383 -0.000001680 -0.000001295 46 1 -0.000000104 0.000002879 -0.000000555 47 1 0.000000091 0.000000283 -0.000000720 48 1 -0.000000363 0.000004863 0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006219 RMS 0.000001819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000050 Search for a local minimum. Step number 190 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= 0.00D+00 DEPred=-3.35D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 6.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-5.01419140D-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= 1.41320465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006155 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 -0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 -0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 -0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 -0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 -0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 -0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60850 R30 2.62328 0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 -0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 -0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 -0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 -0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 -0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 0.00000 0.00000 0.00000 0.00000 1.86440 A3 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A4 1.91285 -0.00000 0.00000 -0.00000 -0.00000 1.91285 A5 2.26836 0.00000 0.00000 0.00000 0.00000 2.26836 A6 1.95327 0.00000 0.00000 -0.00000 -0.00000 1.95327 A7 1.79047 0.00000 0.00000 0.00000 0.00000 1.79047 A8 1.79172 -0.00000 0.00000 0.00000 0.00000 1.79172 A9 1.87203 -0.00000 0.00000 0.00000 0.00000 1.87204 A10 1.89699 -0.00000 0.00000 -0.00000 -0.00000 1.89699 A11 1.92939 0.00000 0.00000 -0.00000 -0.00000 1.92939 A12 1.92145 0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91219 -0.00000 0.00000 0.00000 0.00000 1.91219 A14 1.93088 -0.00000 0.00000 0.00000 0.00000 1.93088 A15 1.93906 -0.00000 0.00000 0.00000 0.00000 1.93906 A16 1.94826 0.00000 0.00000 -0.00000 -0.00000 1.94826 A17 1.85396 0.00000 0.00000 0.00000 0.00000 1.85396 A18 1.92373 -0.00000 0.00000 0.00000 0.00000 1.92373 A19 1.91261 0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.88394 -0.00000 0.00000 -0.00000 -0.00000 1.88394 A21 1.92835 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00559 D85 0.00358 -0.00000 0.00000 -0.00000 -0.00000 0.00358 D86 -3.13963 0.00000 0.00000 0.00001 0.00001 -3.13962 D87 -3.13977 -0.00000 0.00000 -0.00001 -0.00001 -3.13977 D88 0.00021 0.00000 0.00000 0.00001 0.00001 0.00021 D89 -3.07212 0.00000 0.00000 0.00010 0.00010 -3.07202 D90 0.06917 0.00000 0.00000 0.00010 0.00010 0.06926 D91 0.07130 0.00000 0.00000 0.00010 0.00010 0.07140 D92 -3.07060 0.00000 0.00000 0.00010 0.00010 -3.07050 D93 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D94 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D95 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D96 3.13806 0.00000 0.00000 0.00000 0.00000 3.13806 D97 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D98 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D99 -0.00204 -0.00000 0.00000 0.00000 0.00000 -0.00204 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13968 -0.00000 0.00000 0.00000 0.00000 -3.13968 D102 0.00713 0.00000 0.00000 0.00001 0.00001 0.00714 D103 0.00222 -0.00000 0.00000 0.00000 0.00000 0.00222 D104 -3.13416 0.00000 0.00000 0.00001 0.00001 -3.13415 D105 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D106 0.00050 0.00000 0.00000 -0.00000 -0.00000 0.00050 D107 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D108 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D109 -0.00166 0.00000 0.00000 -0.00000 -0.00000 -0.00167 D110 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14042 D111 3.13478 -0.00000 0.00000 -0.00001 -0.00001 3.13477 D112 -0.00398 -0.00000 0.00000 -0.00001 -0.00001 -0.00398 D113 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D114 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D115 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D120 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000410 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-3.633626D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747130 -1.563768 2.599363 2 9 0 -3.557642 -0.956604 1.729437 3 9 0 -6.923128 -0.957284 -1.513400 4 8 0 -0.782900 0.324076 -1.209764 5 7 0 -2.191441 1.985878 0.816326 6 7 0 1.565465 -1.040962 0.233179 7 7 0 -1.983719 2.729467 -0.291384 8 7 0 -3.807493 3.454281 0.812032 9 7 0 8.668219 0.759181 -1.745512 10 6 0 -1.504156 -0.181158 -0.113048 11 6 0 -0.862872 -1.542498 0.272670 12 6 0 -1.381597 0.814059 1.060317 13 6 0 -2.968659 -0.393869 -0.487142 14 6 0 -0.774672 -2.470225 -0.935744 15 6 0 0.493707 -1.360423 0.886722 16 6 0 -3.929639 -0.773776 0.442634 17 6 0 -3.407230 -0.212325 -1.795937 18 6 0 2.658687 -0.932243 1.061406 19 6 0 -5.260512 -0.969850 0.133254 20 6 0 -4.733907 -0.398520 -2.159671 21 6 0 -3.287259 2.421204 1.450444 22 6 0 2.399404 -1.179312 2.382299 23 6 0 -5.637023 -0.774503 -1.183371 24 6 0 3.956218 -0.572927 0.480108 25 6 0 -2.977909 3.597056 -0.246109 26 6 0 5.120903 -0.526583 1.254016 27 6 0 4.038255 -0.267979 -0.882521 28 6 0 6.333172 -0.183649 0.688067 29 6 0 5.245807 0.075569 -1.460220 30 6 0 6.401967 0.119893 -0.675902 31 6 0 7.652150 0.472740 -1.265725 32 1 0 -1.515929 -1.984382 1.025814 33 1 0 -0.339404 1.116160 1.146249 34 1 0 -1.705983 0.376742 1.999344 35 1 0 -0.102083 -2.047206 -1.677529 36 1 0 -1.756510 -2.606833 -1.385812 37 1 0 -0.393718 -3.443813 -0.632898 38 1 0 -1.027704 1.259988 -1.300221 39 1 0 -2.679603 0.076272 -2.539475 40 1 0 -5.971673 -1.260256 0.890825 41 1 0 -5.066794 -0.256814 -3.176838 42 1 0 -3.654538 1.967383 2.355609 43 1 0 3.074142 -1.158208 3.220554 44 1 0 -3.100041 4.356487 -1.000047 45 1 0 5.085414 -0.764499 2.307516 46 1 0 3.139001 -0.303828 -1.478798 47 1 0 7.227500 -0.151499 1.293054 48 1 0 5.300195 0.310180 -2.513390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433563 0.000000 3 F 8.724420 4.673595 0.000000 4 O 4.518229 4.240075 6.279847 0.000000 5 N 4.941094 3.370234 6.039759 2.974998 0.000000 6 N 2.557699 5.337802 8.666819 3.075749 4.859646 7 N 5.851993 4.488660 6.283567 2.841003 1.350219 8 N 7.008563 4.512201 5.880197 4.799376 2.183541 9 N 9.328326 12.825399 15.687263 9.476286 11.224973 10 C 3.786433 2.865811 5.650541 1.406505 2.456042 11 C 2.829498 3.118850 6.345016 2.384974 3.809212 12 C 3.543191 2.884118 6.361622 2.398288 1.445178 13 C 4.970138 2.361523 4.124132 2.411466 2.822462 14 C 3.954052 4.139947 6.358159 2.807716 4.993379 15 C 1.743190 4.157724 7.805931 2.976998 4.291004 16 C 5.210349 1.351913 3.580603 3.719901 3.282784 17 C 6.197078 3.606222 3.605042 2.741976 3.624108 18 C 2.533413 6.252168 9.921765 4.310577 5.665619 19 C 6.521211 2.334039 2.340068 4.850459 4.315334 20 C 7.351733 4.101246 2.350015 4.127339 4.583235 21 C 5.785872 3.400078 5.780839 4.212656 1.338817 22 C 1.710243 5.996852 10.106205 5.028931 5.791939 23 C 7.462535 3.583495 1.340296 4.976955 4.846703 24 C 3.971303 7.626672 11.067158 5.110727 6.667401 25 C 6.971853 4.997468 6.157336 4.056981 2.084033 26 C 4.692078 8.702189 12.365387 6.453583 7.744315 27 C 4.963273 8.061897 11.001139 4.868383 6.839229 28 C 6.063138 9.975476 13.460107 7.382279 8.797291 29 C 6.277398 9.420191 12.212804 6.039022 8.009032 30 C 6.748278 10.302345 13.394771 7.207567 8.919378 31 C 8.171020 11.690743 14.647357 8.436546 10.174518 32 H 2.788263 2.391653 6.061381 3.296076 4.032761 33 H 3.236373 3.872146 7.397183 2.524853 2.072510 34 H 3.184865 2.297673 6.429432 3.339645 2.055364 35 H 4.387104 4.973703 6.909524 2.511034 5.181746 36 H 4.820562 3.958801 5.425056 3.093402 5.111905 37 H 3.909427 4.666610 7.042109 3.831609 5.900305 38 H 5.131314 4.526885 6.302203 0.971618 2.522096 39 H 6.390609 4.478994 4.486488 2.329596 3.891824 40 H 6.939275 2.573522 2.603336 5.817726 4.983281 41 H 8.299056 5.180615 2.589143 4.749585 5.407650 42 H 5.648285 2.991852 5.848640 4.864016 2.123768 43 H 2.442404 6.800341 11.063277 6.058189 6.587257 44 H 7.925017 5.990694 6.566253 4.655476 3.121626 45 H 4.420940 8.664496 12.603240 6.927724 7.920912 46 H 4.892840 7.454120 10.083384 3.980948 6.238907 47 H 6.759892 10.823951 14.448728 8.405759 9.670166 48 H 7.098050 9.902909 12.329480 6.221229 8.367770 6 7 8 9 10 6 N 0.000000 7 N 5.204614 0.000000 8 N 7.029293 2.251451 0.000000 9 N 7.589786 10.929790 13.017219 0.000000 10 C 3.206510 2.955253 4.401994 10.345356 0.000000 11 C 2.479903 4.452431 5.824904 10.010618 1.553470 12 C 3.579167 2.420420 3.594077 10.434294 1.543458 13 C 4.636364 3.280800 4.147258 11.761376 1.526421 14 C 2.980841 5.377154 6.881315 10.012641 2.539449 15 C 1.295314 4.924711 6.456569 8.845565 2.526196 16 C 5.505582 4.074076 4.245920 12.878042 2.557919 17 C 5.434303 3.597805 4.517268 12.114572 2.540626 18 C 1.375832 6.065484 7.817626 6.845011 4.390072 19 C 6.827078 4.960104 4.705840 14.160821 3.846155 20 C 6.769088 4.564902 4.953114 13.458410 3.829779 21 C 6.084181 2.197317 1.321159 12.486389 3.520831 22 C 2.309396 6.452822 7.903259 7.752072 4.739288 23 C 7.345301 5.140046 5.021098 14.398199 4.310248 24 C 2.448619 6.839873 8.752360 5.378740 5.506451 25 C 6.510236 1.320293 1.352130 12.080317 4.057654 26 C 3.734680 7.966542 9.785647 4.820146 6.773448 27 C 2.820812 6.752651 8.847739 4.820413 5.596244 28 C 4.865485 8.866581 10.774182 3.501953 7.878167 29 C 4.202280 7.789441 9.926785 3.501660 6.887872 30 C 5.056260 8.790761 10.842748 2.586243 7.931849 31 C 6.448701 9.944453 12.022067 1.159586 9.251713 32 H 3.318629 4.916727 5.905592 10.905240 2.132783 33 H 3.019172 2.715386 4.195969 9.467153 2.150700 34 H 3.978894 3.295434 3.911177 11.036044 2.194126 35 H 2.728378 5.317759 7.084796 9.208616 2.809901 36 H 4.013552 5.452109 6.765659 10.960584 2.750910 37 H 3.219035 6.383896 7.831052 10.050959 3.485432 38 H 3.790805 2.022644 4.123562 9.719054 1.926989 39 H 5.191957 3.546493 4.890366 11.396043 2.708411 40 H 7.568951 5.763617 5.188134 15.011823 4.704351 41 H 7.498663 5.171950 5.591882 13.846715 4.699459 42 H 6.387744 3.221642 2.148695 13.043362 3.915947 43 H 3.348770 7.282148 8.627452 7.722168 5.747029 44 H 7.240182 2.096562 2.144317 12.328352 4.891200 45 H 4.095040 8.302694 9.955821 5.620065 7.044278 46 H 2.439313 6.070675 8.223446 5.636788 4.841407 47 H 5.828647 9.780438 11.619127 3.483948 8.844197 48 H 4.828813 7.990349 10.192830 3.483507 7.232029 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890904 3.053863 0.000000 15 C 1.500173 2.876678 3.848339 2.482303 0.000000 16 C 3.166210 3.065170 1.390071 3.838188 4.484124 17 C 3.538680 3.648950 1.392209 3.573291 4.871561 18 C 3.660040 4.401530 5.861303 4.259337 2.213818 19 C 4.436958 4.368953 2.443202 4.849396 5.816468 20 C 4.712736 4.803816 2.431764 4.633088 6.126478 21 C 4.793301 2.523224 3.432256 5.994420 5.377192 22 C 3.901908 4.474052 6.137322 4.769761 2.429245 23 C 5.049989 5.066193 2.783843 5.155507 6.497264 24 C 4.920033 5.545507 6.994395 5.290151 3.574139 25 C 5.581893 3.464106 3.998207 6.491667 6.157275 26 C 6.148227 6.642090 8.275885 6.582598 4.716051 27 C 5.194219 5.858346 7.019189 5.293107 4.109437 28 C 7.334990 7.787918 9.378133 7.641115 5.960169 29 C 6.552633 7.128882 8.285210 6.557614 5.491144 30 C 7.512737 8.005011 9.386598 7.634159 6.288137 31 C 8.884450 9.334643 10.684512 8.932036 7.696546 32 H 1.090399 2.801875 2.632336 2.152491 2.108864 33 H 2.847037 1.088493 3.444000 4.169689 2.625813 34 H 2.715828 1.085470 2.893234 4.193722 3.015677 35 H 2.153325 4.161706 3.516790 1.086999 2.720666 36 H 2.163784 4.222156 2.678456 1.088682 3.432408 37 H 2.157582 4.687468 3.994212 1.088447 2.727138 38 H 3.217931 2.428215 2.676499 3.756508 3.736839 39 H 3.718748 3.897133 2.125242 3.561651 4.885982 40 H 5.153796 5.039871 3.415773 5.639964 6.466157 41 H 5.587937 5.716723 3.414003 5.323908 6.974930 42 H 4.944825 2.859056 3.758613 6.230489 5.517233 43 H 4.933333 5.330110 7.130685 5.814600 3.485154 44 H 6.436051 4.443753 4.779771 7.212175 7.011276 45 H 6.334666 6.772709 8.533204 6.911501 4.843299 46 H 4.540587 5.304016 6.188295 4.506108 3.702655 47 H 8.272254 8.666200 10.353237 8.624314 6.853508 48 H 7.012699 7.594184 8.542560 6.864665 6.119968 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619217 6.743741 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749483 1.388180 8.081500 2.420999 0.000000 21 C 3.411192 4.181968 6.837487 4.138594 4.803808 22 C 6.632009 7.218707 1.368586 7.986012 8.492541 23 C 2.357765 2.379759 8.595505 1.383266 1.382079 24 C 7.888504 7.715620 1.466493 9.231791 9.083894 25 C 4.525961 4.134932 7.348154 5.119650 4.765488 26 C 9.090202 9.062563 2.502832 10.451142 10.430098 27 C 8.093158 7.501512 2.474531 9.380378 8.865607 28 C 10.282694 10.052191 3.768504 11.633548 11.429612 29 C 9.409094 8.664331 3.750663 10.677771 10.015422 30 C 10.430334 9.878523 4.258800 11.741197 11.246245 31 C 11.773281 11.093257 5.685437 13.068093 12.448802 32 H 2.762546 3.831382 4.305308 3.980935 4.797672 33 H 4.117854 4.453413 3.632039 5.440119 5.703948 34 H 2.948166 4.200643 4.652259 4.234415 5.202573 35 H 4.557073 3.782170 4.045585 5.572166 4.940083 36 H 3.380208 2.937133 5.318560 4.155154 3.786872 37 H 4.559453 4.569073 4.300678 5.513000 5.517435 38 H 3.949046 2.841758 4.896185 4.994366 4.150331 39 H 3.343374 1.079620 6.517728 3.859915 2.142392 40 H 2.146494 3.859172 8.638275 1.078888 3.402966 41 H 3.828962 2.159402 8.837532 3.391557 1.079593 42 H 3.353968 4.695489 7.066796 4.018127 5.210594 43 H 7.544374 8.250337 2.210335 8.890070 9.512601 44 H 5.393436 4.647779 8.085988 5.858486 5.159877 45 H 9.205925 9.448187 2.733118 10.573919 10.793923 46 H 7.340192 6.554547 2.660497 8.578701 7.902862 47 H 11.206793 11.074433 4.640827 12.568424 12.452213 48 H 9.752071 8.752543 4.615230 10.962287 10.065316 21 22 23 24 25 21 C 0.000000 22 C 6.794866 0.000000 23 C 4.761399 8.801252 0.000000 24 C 7.897743 2.531739 9.738484 0.000000 25 C 2.087251 7.657527 5.201910 8.123932 0.000000 26 C 8.912083 3.017554 11.033372 1.399133 9.211164 27 C 8.144789 3.765024 9.693197 1.398743 8.035551 28 C 9.995958 4.397306 12.130003 2.417581 10.092703 29 C 9.315963 4.943853 10.919489 2.418359 9.027981 30 C 10.183245 5.202022 12.082829 2.792498 10.012865 31 C 11.438739 6.605202 13.347829 4.219155 11.126506 32 H 4.767296 4.221140 4.829878 5.677534 5.908267 33 H 3.238136 3.781281 6.088226 4.663596 3.880105 34 H 2.642263 4.407058 5.187303 5.938895 4.126776 35 H 6.316348 4.846945 5.700836 4.826873 6.494385 36 H 5.972328 5.788617 4.296137 6.344580 6.424871 37 H 6.863769 4.692644 5.909355 5.329420 7.510092 38 H 3.744352 5.590724 5.039705 5.600770 3.221233 39 H 4.667698 7.183082 3.362911 7.319390 4.212414 40 H 4.590469 8.503292 2.156441 9.960127 5.817965 41 H 5.634737 9.354096 2.137071 9.741043 5.273037 42 H 1.077113 6.822948 4.896179 8.239799 3.143660 43 H 7.510852 1.076284 9.768632 2.937797 8.441422 44 H 3.128142 8.504659 5.726861 8.733887 1.077067 45 H 8.999163 2.718880 11.276393 2.156665 9.516373 46 H 7.569879 4.027598 8.793600 2.139527 7.358873 47 H 10.826067 5.055034 13.115517 3.397023 10.980486 48 H 9.690860 5.882257 11.071054 3.398115 9.190818 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446643 1.426657 32 H 6.798882 6.118557 8.060093 7.492985 8.367610 33 H 5.703085 5.019526 6.813421 6.250687 7.053997 34 H 6.926607 6.458876 8.164650 7.770886 8.541766 35 H 6.179469 4.576033 7.105026 5.757892 6.928365 36 H 7.654733 6.269197 8.695732 7.498883 8.631324 37 H 6.517801 5.458079 7.591092 6.698863 7.673539 38 H 6.893571 5.307833 7.760146 6.386343 7.542520 39 H 8.694936 6.927743 9.576780 7.998557 9.270908 40 H 11.122744 10.214108 12.353518 11.538790 12.548562 41 H 11.112804 9.389671 12.037528 10.459779 11.744321 42 H 9.189219 8.640682 10.351908 9.866896 10.664735 43 H 2.907826 4.307812 4.240818 5.305466 5.281129 44 H 9.823905 8.506160 10.604154 9.391016 10.408745 45 H 1.080614 3.394026 2.125301 3.863583 3.378793 46 H 3.383169 1.079579 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400034 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764337 0.000000 33 H 8.372368 3.318445 0.000000 34 H 9.911839 2.561012 1.772583 0.000000 35 H 8.163813 3.051389 4.246990 4.686941 0.000000 36 H 9.900560 2.502252 4.720190 4.512599 1.770709 37 H 8.970834 2.478028 4.895066 4.821553 1.768281 38 H 8.715550 4.021782 2.545516 3.482429 3.454948 39 H 10.417522 4.279219 4.488035 4.651784 3.449017 40 H 13.901890 4.516219 6.118418 4.701562 6.455062 41 H 12.882397 5.766751 6.551515 6.203975 5.486509 42 H 11.966170 4.685984 3.630048 2.540459 6.708433 43 H 6.613989 5.154434 4.596497 5.166916 5.905077 44 H 11.435195 6.842524 4.767328 5.174757 7.103099 45 H 4.570224 6.834369 5.857822 6.893510 6.666037 46 H 4.584428 5.546685 4.583289 6.002876 3.685577 47 H 2.667837 8.937473 7.673757 8.976915 8.132703 48 H 2.667356 8.015643 6.771088 8.334011 5.953196 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935834 4.793016 0.000000 39 H 3.063020 4.609914 2.380274 0.000000 40 H 4.976338 6.180876 5.966166 4.938723 0.000000 41 H 4.437155 6.202115 4.704958 2.493162 4.286208 42 H 6.206786 6.988931 4.556946 5.337475 4.234661 43 H 6.830250 5.665610 6.565836 8.234528 9.341563 44 H 7.102233 8.264603 3.738047 4.568024 6.585550 45 H 7.990418 6.770942 7.381363 9.192155 11.158492 46 H 5.410961 4.801579 4.454081 5.926690 9.462253 47 H 9.691100 8.522418 8.767312 10.625011 13.251766 48 H 7.718645 7.074558 6.512773 7.983268 11.878971 41 42 43 44 45 41 H 0.000000 42 H 6.127764 0.000000 43 H 10.392976 7.469443 0.000000 44 H 5.467091 4.156406 9.292247 0.000000 45 H 11.550030 9.157088 2.243626 10.206182 0.000000 46 H 8.379774 8.124854 4.776827 7.802139 4.282163 47 H 13.082075 11.137210 4.688188 11.499494 2.448150 48 H 10.403658 10.326700 6.323732 9.445992 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291464 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901094 0.0620184 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3316152876 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2917998068 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.chk" B after Tr= 0.000000 0.000003 -0.000001 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2775 2557. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1329 229. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000710 -0.000003451 -0.000002102 2 9 0.000000352 -0.000003269 -0.000000860 3 9 0.000000267 0.000000058 -0.000000429 4 8 -0.000000127 0.000001079 0.000000726 5 7 -0.000000003 -0.000001297 0.000003055 6 7 0.000000404 0.000000085 -0.000001455 7 7 -0.000001008 -0.000000578 0.000003680 8 7 -0.000001029 -0.000002143 0.000005070 9 7 -0.000000351 0.000004912 0.000000335 10 6 0.000000107 -0.000000157 -0.000000132 11 6 0.000000340 -0.000000527 -0.000001775 12 6 -0.000000239 -0.000001552 0.000001368 13 6 -0.000000017 -0.000000230 -0.000000228 14 6 0.000000611 0.000000914 -0.000003205 15 6 0.000000240 -0.000000977 -0.000001596 16 6 -0.000000014 -0.000001878 -0.000000465 17 6 -0.000000129 0.000001416 0.000000155 18 6 0.000000231 -0.000000777 -0.000001321 19 6 0.000000610 -0.000001641 -0.000000474 20 6 -0.000000157 0.000001514 0.000000062 21 6 -0.000000971 -0.000003056 0.000003500 22 6 0.000000599 -0.000002292 -0.000001636 23 6 -0.000000171 -0.000000004 -0.000000714 24 6 0.000000303 0.000000487 -0.000000843 25 6 -0.000000909 -0.000000417 0.000005585 26 6 0.000000228 -0.000000263 -0.000000954 27 6 -0.000000032 0.000002332 -0.000000799 28 6 0.000000121 0.000000847 -0.000000400 29 6 -0.000000395 0.000003415 -0.000000349 30 6 -0.000000144 0.000002807 -0.000000326 31 6 -0.000000212 0.000003629 0.000000084 32 1 0.000000659 -0.000001755 -0.000002473 33 1 -0.000000263 -0.000001639 0.000001711 34 1 0.000000056 -0.000003141 0.000000733 35 1 0.000000438 0.000002204 -0.000002604 36 1 0.000000625 0.000001370 -0.000003145 37 1 0.000000873 0.000000748 -0.000004400 38 1 -0.000000580 0.000001458 0.000001944 39 1 -0.000000287 0.000002624 0.000000498 40 1 0.000000329 -0.000002893 -0.000001042 41 1 -0.000000224 0.000002791 0.000000210 42 1 -0.000000327 -0.000004157 0.000003123 43 1 0.000000591 -0.000003413 -0.000001701 44 1 -0.000001301 0.000000405 0.000006192 45 1 0.000000408 -0.000001608 -0.000001395 46 1 -0.000000016 0.000002838 -0.000000528 47 1 0.000000138 0.000000339 -0.000000702 48 1 -0.000000332 0.000004844 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006192 RMS 0.000001821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000074 Search for a local minimum. Step number 191 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= 6.05D-11 DEPred=-3.63D-11 R=-1.66D+00 Trust test=-1.66D+00 RLast= 2.04D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-6.96964717D-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: 0.63517 0.36483 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002191 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 -0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 -0.00000 0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 -0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 -0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 -0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 -0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 0.00000 -0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 -0.00000 0.00000 2.49499 R13 2.49663 -0.00000 -0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 -0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 -0.00000 -0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 -0.00000 -0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 -0.00000 0.00000 0.00000 2.05413 R27 2.05731 -0.00000 -0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60850 -0.00000 -0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 -0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 -0.00000 -0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 0.00000 -0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 -0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R42 2.03536 -0.00000 -0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 -0.00000 -0.00000 0.00000 -0.00000 2.60994 R44 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 -0.00000 -0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 -0.00000 -0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 0.00000 0.00000 0.00000 0.00000 2.64378 R48 2.04131 0.00000 0.00000 -0.00000 0.00000 2.04131 R49 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69599 0.00000 0.00000 -0.00000 0.00000 2.69599 A1 1.56033 0.00000 0.00000 0.00000 0.00000 1.56033 A2 1.86440 -0.00000 -0.00000 -0.00000 -0.00000 1.86440 A3 2.09306 0.00000 -0.00000 0.00000 0.00000 2.09306 A4 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A5 2.26836 -0.00000 -0.00000 -0.00000 -0.00000 2.26836 A6 1.95327 0.00000 0.00000 0.00000 0.00000 1.95327 A7 1.79047 -0.00000 -0.00000 -0.00000 -0.00000 1.79047 A8 1.79172 -0.00000 -0.00000 -0.00000 -0.00000 1.79172 A9 1.87204 -0.00000 -0.00000 -0.00000 -0.00000 1.87203 A10 1.89699 0.00000 0.00000 0.00000 0.00000 1.89699 A11 1.92939 0.00000 0.00000 0.00000 0.00000 1.92939 A12 1.92145 -0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91219 0.00000 -0.00000 -0.00000 -0.00000 1.91219 A14 1.93088 0.00000 -0.00000 0.00000 0.00000 1.93088 A15 1.93906 0.00000 -0.00000 0.00000 0.00000 1.93906 A16 1.94826 -0.00000 0.00000 0.00000 0.00000 1.94826 A17 1.85396 -0.00000 -0.00000 0.00000 -0.00000 1.85396 A18 1.92373 -0.00000 -0.00000 -0.00000 -0.00000 1.92373 A19 1.91261 0.00000 -0.00000 -0.00000 -0.00000 1.91261 A20 1.88394 0.00000 0.00000 0.00000 0.00000 1.88394 A21 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A22 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A23 1.88101 -0.00000 -0.00000 -0.00000 -0.00000 1.88101 A24 1.89125 -0.00000 0.00000 0.00000 0.00000 1.89125 A25 1.95427 -0.00000 -0.00000 -0.00000 -0.00000 1.95427 A26 1.90673 0.00000 -0.00000 -0.00000 -0.00000 1.90673 A27 2.13819 0.00000 0.00000 0.00000 0.00000 2.13819 A28 2.11118 -0.00000 -0.00000 -0.00000 -0.00000 2.11118 A29 2.03382 -0.00000 -0.00000 -0.00000 -0.00000 2.03382 A30 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A31 1.93000 -0.00000 -0.00000 -0.00000 -0.00000 1.93000 A32 1.92164 -0.00000 -0.00000 -0.00000 -0.00000 1.92164 A33 1.90154 0.00000 0.00000 0.00000 0.00000 1.90154 A34 1.89801 0.00000 0.00000 0.00000 0.00000 1.89801 A35 1.89487 0.00000 0.00000 0.00000 0.00000 1.89487 A36 1.98688 -0.00000 -0.00000 -0.00000 -0.00000 1.98688 A37 2.11701 0.00000 -0.00000 0.00000 0.00000 2.11701 A38 2.17928 -0.00000 0.00000 -0.00000 -0.00000 2.17928 A39 2.07532 0.00000 0.00000 -0.00000 0.00000 2.07532 A40 2.04814 -0.00000 0.00000 0.00000 0.00000 2.04815 A41 2.15969 -0.00000 -0.00000 -0.00000 -0.00000 2.15969 A42 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A43 2.06007 -0.00000 -0.00000 -0.00000 -0.00000 2.06007 A44 2.09382 -0.00000 -0.00000 -0.00000 -0.00000 2.09382 A45 2.00006 0.00000 -0.00000 0.00000 -0.00000 2.00006 A46 2.07577 0.00000 0.00000 0.00000 0.00000 2.07577 A47 2.20735 -0.00000 -0.00000 -0.00000 -0.00000 2.20735 A48 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 A49 2.11342 0.00000 0.00000 0.00000 0.00000 2.11342 A50 2.12580 -0.00000 -0.00000 -0.00000 -0.00000 2.12580 A51 2.06677 -0.00000 -0.00000 -0.00000 -0.00000 2.06677 A52 2.12228 -0.00000 -0.00000 -0.00000 -0.00000 2.12228 A53 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A54 1.92590 -0.00000 -0.00000 0.00000 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3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00103 0.00000 -0.00000 0.00000 -0.00000 -0.00103 D117 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D118 -3.13993 0.00000 -0.00000 0.00000 -0.00000 -3.13993 D119 3.13902 0.00000 0.00000 -0.00000 0.00000 3.13902 D120 -0.00116 0.00000 0.00000 -0.00000 0.00000 -0.00116 D121 0.00057 0.00000 -0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 0.00000 0.00000 -0.00000 0.00000 3.14076 D123 3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 0.00000 -0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.419419D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747130 -1.563772 2.599357 2 9 0 -3.557642 -0.956611 1.729434 3 9 0 -6.923130 -0.957279 -1.513400 4 8 0 -0.782901 0.324081 -1.209763 5 7 0 -2.191441 1.985877 0.816335 6 7 0 1.565465 -1.040962 0.233174 7 7 0 -1.983724 2.729468 -0.291374 8 7 0 -3.807497 3.454276 0.812048 9 7 0 8.668225 0.759172 -1.745509 10 6 0 -1.504157 -0.181156 -0.113049 11 6 0 -0.862872 -1.542497 0.272663 12 6 0 -1.381598 0.814057 1.060319 13 6 0 -2.968661 -0.393866 -0.487143 14 6 0 -0.774670 -2.470219 -0.935755 15 6 0 0.493708 -1.360425 0.886716 16 6 0 -3.929640 -0.773778 0.442633 17 6 0 -3.407233 -0.212317 -1.795937 18 6 0 2.658687 -0.932243 1.061402 19 6 0 -5.260512 -0.969851 0.133252 20 6 0 -4.733910 -0.398511 -2.159671 21 6 0 -3.287260 2.421198 1.450455 22 6 0 2.399403 -1.179313 2.382294 23 6 0 -5.637025 -0.774499 -1.183372 24 6 0 3.956219 -0.572928 0.480106 25 6 0 -2.977914 3.597056 -0.246093 26 6 0 5.120896 -0.526544 1.254024 27 6 0 4.038266 -0.268021 -0.882532 28 6 0 6.333167 -0.183612 0.688077 29 6 0 5.245819 0.075525 -1.460230 30 6 0 6.401971 0.119887 -0.675901 31 6 0 7.652156 0.472732 -1.265723 32 1 0 -1.515929 -1.984385 1.025805 33 1 0 -0.339404 1.116158 1.146253 34 1 0 -1.705983 0.376735 1.999345 35 1 0 -0.102077 -2.047199 -1.677536 36 1 0 -1.756507 -2.606822 -1.385826 37 1 0 -0.393721 -3.443810 -0.632912 38 1 0 -1.027707 1.259992 -1.300218 39 1 0 -2.679606 0.076284 -2.539473 40 1 0 -5.971673 -1.260261 0.890822 41 1 0 -5.066797 -0.256801 -3.176837 42 1 0 -3.654537 1.967373 2.355620 43 1 0 3.074141 -1.158212 3.220549 44 1 0 -3.100048 4.356490 -1.000028 45 1 0 5.085399 -0.764424 2.307532 46 1 0 3.139018 -0.303900 -1.478817 47 1 0 7.227488 -0.151431 1.293072 48 1 0 5.300216 0.310103 -2.513407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433562 0.000000 3 F 8.724419 4.673594 0.000000 4 O 4.518227 4.240075 6.279847 0.000000 5 N 4.941091 3.370235 6.039760 2.975000 0.000000 6 N 2.557699 5.337803 8.666820 3.075750 4.859648 7 N 5.851991 4.488659 6.283564 2.841004 1.350219 8 N 7.008559 4.512200 5.880195 4.799378 2.183541 9 N 9.328326 12.825403 15.687270 9.476292 11.224981 10 C 3.786432 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118851 6.345016 2.384973 3.809212 12 C 3.543189 2.884120 6.361623 2.398289 1.445177 13 C 4.970137 2.361524 4.124132 2.411467 2.822463 14 C 3.954053 4.139949 6.358161 2.807714 4.993380 15 C 1.743189 4.157724 7.805931 2.976998 4.291004 16 C 5.210348 1.351913 3.580603 3.719902 3.282786 17 C 6.197077 3.606222 3.605042 2.741977 3.624109 18 C 2.533413 6.252168 9.921766 4.310577 5.665618 19 C 6.521210 2.334039 2.340068 4.850459 4.315336 20 C 7.351733 4.101246 2.350015 4.127340 4.583237 21 C 5.785868 3.400077 5.780838 4.212657 1.338818 22 C 1.710243 5.996850 10.106204 5.028930 5.791935 23 C 7.462534 3.583495 1.340296 4.976956 4.846704 24 C 3.971303 7.626673 11.067160 5.110729 6.667403 25 C 6.971850 4.997467 6.157334 4.056983 2.084033 26 C 4.692077 8.702183 12.365384 6.453575 7.744295 27 C 4.963274 8.061907 11.001148 4.868400 6.839258 28 C 6.063138 9.975472 13.460106 7.382274 8.797277 29 C 6.277399 9.420201 12.212814 6.039038 8.009059 30 C 6.748278 10.302348 13.394776 7.207572 8.919385 31 C 8.171020 11.690747 14.647363 8.436553 10.174526 32 H 2.788264 2.391654 6.061380 3.296075 4.032762 33 H 3.236370 3.872147 7.397184 2.524854 2.072510 34 H 3.184862 2.297674 6.429432 3.339645 2.055364 35 H 4.387102 4.973706 6.909531 2.511035 5.181750 36 H 4.820564 3.958804 5.425058 3.093396 5.111904 37 H 3.909430 4.666608 7.042107 3.831608 5.900306 38 H 5.131313 4.526886 6.302202 0.971618 2.522099 39 H 6.390609 4.478994 4.486488 2.329597 3.891824 40 H 6.939274 2.573523 2.603335 5.817727 4.983283 41 H 8.299056 5.180616 2.589144 4.749585 5.407651 42 H 5.648280 2.991852 5.848641 4.864017 2.123768 43 H 2.442404 6.800339 11.063276 6.058187 6.587253 44 H 7.925014 5.990692 6.566250 4.655478 3.121625 45 H 4.420938 8.664484 12.603233 6.927710 7.920873 46 H 4.892843 7.454138 10.083398 3.980980 6.238958 47 H 6.759891 10.823943 14.448725 8.405750 9.670139 48 H 7.098052 9.902924 12.329495 6.221253 8.367814 6 7 8 9 10 6 N 0.000000 7 N 5.204617 0.000000 8 N 7.029295 2.251452 0.000000 9 N 7.589787 10.929803 13.017232 0.000000 10 C 3.206512 2.955253 4.401994 10.345361 0.000000 11 C 2.479903 4.452430 5.824903 10.010620 1.553470 12 C 3.579168 2.420420 3.594076 10.434300 1.543458 13 C 4.636366 3.280799 4.147257 11.761381 1.526422 14 C 2.980840 5.377154 6.881315 10.012639 2.539450 15 C 1.295314 4.924712 6.456569 8.845566 2.526196 16 C 5.505583 4.074075 4.245919 12.878047 2.557919 17 C 5.434305 3.597803 4.517267 12.114579 2.540626 18 C 1.375832 6.065485 7.817625 6.845012 4.390072 19 C 6.827079 4.960102 4.705839 14.160826 3.846155 20 C 6.769090 4.564900 4.953113 13.458417 3.829779 21 C 6.084182 2.197318 1.321159 12.486399 3.520831 22 C 2.309396 6.452819 7.903254 7.752071 4.739287 23 C 7.345302 5.140044 5.021097 14.398205 4.310249 24 C 2.448619 6.839878 8.752363 5.378740 5.506453 25 C 6.510239 1.320293 1.352130 12.080331 4.057653 26 C 3.734682 7.966524 9.785626 4.820146 6.773441 27 C 2.820812 6.752686 8.847773 4.820413 5.596257 28 C 4.865487 8.866568 10.774166 3.501954 7.878163 29 C 4.202281 7.789476 9.926819 3.501660 6.887884 30 C 5.056261 8.790772 10.842758 2.586243 7.931853 31 C 6.448703 9.944466 12.022079 1.159586 9.251718 32 H 3.318629 4.916727 5.905591 10.905241 2.132782 33 H 3.019173 2.715387 4.195969 9.467160 2.150700 34 H 3.978894 3.295434 3.911176 11.036049 2.194125 35 H 2.728374 5.317761 7.084800 9.208613 2.809904 36 H 4.013549 5.452105 6.765657 10.960581 2.750908 37 H 3.219036 6.383895 7.831051 10.050960 3.485432 38 H 3.790808 2.022646 4.123564 9.719064 1.926988 39 H 5.191960 3.546490 4.890365 11.396052 2.708411 40 H 7.568953 5.763615 5.188133 15.011828 4.704352 41 H 7.498665 5.171947 5.591881 13.846722 4.699460 42 H 6.387745 3.221642 2.148695 13.043369 3.915947 43 H 3.348770 7.282146 8.627448 7.722168 5.747027 44 H 7.240186 2.096561 2.144317 12.328369 4.891199 45 H 4.095042 8.302656 9.955777 5.620065 7.044264 46 H 2.439312 6.070736 8.223505 5.636788 4.841432 47 H 5.828649 9.780413 11.619096 3.483948 8.844189 48 H 4.828814 7.990403 10.192885 3.483507 7.232049 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053864 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166210 3.065171 1.390071 3.838189 4.484124 17 C 3.538680 3.648950 1.392209 3.573292 4.871562 18 C 3.660040 4.401530 5.861304 4.259337 2.213818 19 C 4.436959 4.368954 2.443201 4.849398 5.816468 20 C 4.712737 4.803817 2.431764 4.633090 6.126478 21 C 4.793301 2.523224 3.432255 5.994420 5.377192 22 C 3.901908 4.474048 6.137321 4.769763 2.429245 23 C 5.049990 5.066194 2.783843 5.155509 6.497265 24 C 4.920034 5.545509 6.994398 5.290151 3.574139 25 C 5.581893 3.464106 3.998206 6.491668 6.157275 26 C 6.148228 6.642075 8.275880 6.582607 4.716052 27 C 5.194220 5.858369 7.019201 5.293096 4.109438 28 C 7.334992 7.787907 9.378131 7.641122 5.960170 29 C 6.552634 7.128902 8.285222 6.557605 5.491145 30 C 7.512739 8.005016 9.386603 7.634157 6.288138 31 C 8.884452 9.334650 10.684518 8.932035 7.696548 32 H 1.090399 2.801876 2.632335 2.152491 2.108865 33 H 2.847037 1.088493 3.444001 4.169689 2.625813 34 H 2.715827 1.085470 2.893234 4.193722 3.015676 35 H 2.153325 4.161707 3.516795 1.086999 2.720664 36 H 2.163783 4.222155 2.678455 1.088682 3.432408 37 H 2.157582 4.687468 3.994211 1.088447 2.727140 38 H 3.217930 2.428216 2.676498 3.756506 3.736839 39 H 3.718748 3.897133 2.125242 3.561653 4.885983 40 H 5.153797 5.039873 3.415774 5.639966 6.466158 41 H 5.587938 5.716723 3.414003 5.323910 6.974931 42 H 4.944825 2.859055 3.758614 6.230490 5.517232 43 H 4.933333 5.330107 7.130684 5.814600 3.485154 44 H 6.436050 4.443752 4.779769 7.212174 7.011276 45 H 6.334668 6.772679 8.533194 6.911517 4.843301 46 H 4.540587 5.304056 6.188316 4.506086 3.702656 47 H 8.272256 8.666181 10.353230 8.624325 6.853509 48 H 7.012700 7.594216 8.542577 6.864649 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619217 6.743742 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081501 2.420999 0.000000 21 C 3.411192 4.181968 6.837486 4.138594 4.803807 22 C 6.632008 7.218706 1.368586 7.986011 8.492541 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888506 7.715623 1.466493 9.231793 9.083897 25 C 4.525961 4.134931 7.348154 5.119648 4.765486 26 C 9.090197 9.062559 2.502832 10.451138 10.430096 27 C 8.093168 7.501524 2.474532 9.380387 8.865618 28 C 10.282691 10.052190 3.768504 11.633546 11.429612 29 C 9.409104 8.664344 3.750663 10.677780 10.015434 30 C 10.430338 9.878529 4.258800 11.741200 11.246251 31 C 11.773286 11.093264 5.685437 13.068098 12.448809 32 H 2.762546 3.831381 4.305309 3.980934 4.797672 33 H 4.117855 4.453414 3.632038 5.440120 5.703949 34 H 2.948167 4.200643 4.652258 4.234416 5.202573 35 H 4.557077 3.782177 4.045581 5.572171 4.940091 36 H 3.380210 2.937131 5.318560 4.155156 3.786872 37 H 4.559450 4.569073 4.300681 5.512997 5.517434 38 H 3.949046 2.841756 4.896186 4.994365 4.150330 39 H 3.343374 1.079620 6.517730 3.859914 2.142392 40 H 2.146494 3.859172 8.638276 1.078888 3.402966 41 H 3.828962 2.159402 8.837533 3.391557 1.079593 42 H 3.353969 4.695490 7.066793 4.018129 5.210596 43 H 7.544372 8.250336 2.210335 8.890069 9.512601 44 H 5.393435 4.647777 8.085989 5.858484 5.159875 45 H 9.205915 9.448178 2.733118 10.573910 10.793916 46 H 7.340210 6.554568 2.660497 8.578716 7.902880 47 H 11.206786 11.074428 4.640827 12.568418 12.452209 48 H 9.752087 8.752562 4.615230 10.962302 10.065333 21 22 23 24 25 21 C 0.000000 22 C 6.794862 0.000000 23 C 4.761399 8.801251 0.000000 24 C 7.897744 2.531739 9.738487 0.000000 25 C 2.087250 7.657524 5.201909 8.123937 0.000000 26 C 8.912063 3.017553 11.033369 1.399133 9.211143 27 C 8.144818 3.765025 9.693207 1.398743 8.035587 28 C 9.995943 4.397305 12.130002 2.417581 10.092688 29 C 9.315992 4.943854 10.919500 2.418359 9.028018 30 C 10.183253 5.202022 12.082834 2.792498 10.012877 31 C 11.438749 6.605202 13.347835 4.219155 11.126520 32 H 4.767295 4.221141 4.829878 5.677535 5.908266 33 H 3.238136 3.781276 6.088228 4.663598 3.880106 34 H 2.642262 4.407054 5.187304 5.938895 4.126775 35 H 6.316351 4.846943 5.700842 4.826869 6.494388 36 H 5.972326 5.788619 4.296139 6.344578 6.424868 37 H 6.863768 4.692649 5.909354 5.329423 7.510092 38 H 3.744354 5.590723 5.039704 5.600774 3.221235 39 H 4.667697 7.183081 3.362910 7.319393 4.212413 40 H 4.590468 8.503291 2.156440 9.960129 5.817963 41 H 5.634737 9.354096 2.137071 9.741046 5.273036 42 H 1.077113 6.822942 4.896181 8.239799 3.143660 43 H 7.510848 1.076284 9.768632 2.937797 8.441419 44 H 3.128142 8.504656 5.726859 8.733892 1.077067 45 H 8.999122 2.718878 11.276386 2.156665 9.516330 46 H 7.569931 4.027600 8.793616 2.139527 7.358936 47 H 10.826039 5.055032 13.115512 3.397024 10.980456 48 H 9.690906 5.882258 11.071069 3.398115 9.190876 26 27 28 29 30 26 C 0.000000 27 C 2.409107 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798884 6.118556 8.060096 7.492985 8.367611 33 H 5.703066 5.019553 6.813408 6.250711 7.054002 34 H 6.926593 6.458894 8.164639 7.770903 8.541770 35 H 6.179473 4.576019 7.105030 5.757879 6.928361 36 H 7.654740 6.269186 8.695737 7.498873 8.631321 37 H 6.517819 5.458063 7.591108 6.698849 7.673540 38 H 6.893561 5.307859 7.760139 6.386368 7.542528 39 H 8.694933 6.927756 9.576779 7.998571 9.270914 40 H 11.122740 10.214118 12.353516 11.538799 12.548566 41 H 11.112802 9.389682 12.037528 10.459791 11.744327 42 H 9.189198 8.640707 10.351892 9.866921 10.664740 43 H 2.907823 4.307813 4.240815 5.305467 5.281129 44 H 9.823884 8.506199 10.604139 9.391056 10.408757 45 H 1.080614 3.394026 2.125301 3.863584 3.378793 46 H 3.383169 1.079579 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764338 0.000000 33 H 8.372375 3.318445 0.000000 34 H 9.911844 2.561013 1.772582 0.000000 35 H 8.163809 3.051389 4.246991 4.686942 0.000000 36 H 9.900557 2.502253 4.720189 4.512599 1.770709 37 H 8.970835 2.478026 4.895067 4.821553 1.768282 38 H 8.715560 4.021781 2.545519 3.482430 3.454949 39 H 10.417530 4.279218 4.488035 4.651783 3.449024 40 H 13.901894 4.516219 6.118420 4.701563 6.455067 41 H 12.882404 5.766750 6.551515 6.203975 5.486516 42 H 11.966177 4.685984 3.630047 2.540457 6.708435 43 H 6.613988 5.154435 4.596494 5.166912 5.905074 44 H 11.435211 6.842523 4.767329 5.174756 7.103102 45 H 4.570224 6.834373 5.857785 6.893481 6.666048 46 H 4.584428 5.546683 4.583337 6.002909 3.685550 47 H 2.667837 8.937476 7.673734 8.976896 8.132710 48 H 2.667356 8.015642 6.771126 8.334037 5.953177 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935827 4.793015 0.000000 39 H 3.063017 4.609914 2.380271 0.000000 40 H 4.976341 6.180874 5.966166 4.938723 0.000000 41 H 4.437154 6.202114 4.704956 2.493162 4.286208 42 H 6.206786 6.988930 4.556948 5.337476 4.234663 43 H 6.830251 5.665614 6.565836 8.234528 9.341562 44 H 7.102228 8.264602 3.738048 4.568022 6.585547 45 H 7.990432 6.770973 7.381340 9.192147 11.158484 46 H 5.410940 4.801545 4.454128 5.926713 9.462268 47 H 9.691110 8.522441 8.767297 10.625007 13.251760 48 H 7.718628 7.074534 6.512812 7.983289 11.878985 41 42 43 44 45 41 H 0.000000 42 H 6.127765 0.000000 43 H 10.392976 7.469437 0.000000 44 H 5.467087 4.156406 9.292245 0.000000 45 H 11.550024 9.157047 2.243620 10.206138 0.000000 46 H 8.379790 8.124899 4.776830 7.802206 4.282163 47 H 13.082072 11.137181 4.688184 11.499463 2.448149 48 H 10.403675 10.326740 6.323734 9.446057 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901096 0.0620183 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3313164538 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2915009767 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1359. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3633 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1359. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 808 239. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000581 -0.000003271 -0.000001980 2 9 0.000000399 -0.000003325 -0.000000816 3 9 0.000000137 0.000000049 -0.000000520 4 8 -0.000000219 0.000001377 0.000000617 5 7 -0.000000530 -0.000001832 0.000003106 6 7 0.000000271 0.000000094 -0.000001303 7 7 -0.000000737 -0.000000065 0.000003749 8 7 -0.000000761 -0.000002283 0.000005017 9 7 -0.000000357 0.000004784 0.000000350 10 6 0.000000068 -0.000000312 -0.000000004 11 6 0.000000434 -0.000000609 -0.000001809 12 6 -0.000000112 -0.000001886 0.000001326 13 6 0.000000071 -0.000000161 -0.000000120 14 6 0.000000596 0.000001016 -0.000003084 15 6 0.000000539 -0.000000998 -0.000001808 16 6 0.000000196 -0.000001716 -0.000000483 17 6 -0.000000167 0.000001423 0.000000075 18 6 0.000000266 -0.000000636 -0.000001481 19 6 0.000000243 -0.000001675 -0.000000704 20 6 -0.000000100 0.000001523 0.000000034 21 6 -0.000000763 -0.000002713 0.000003658 22 6 0.000000547 -0.000002515 -0.000001630 23 6 0.000000064 -0.000000027 -0.000000428 24 6 0.000000172 0.000000472 -0.000001000 25 6 -0.000001247 -0.000000475 0.000005292 26 6 0.000000238 -0.000000228 -0.000001039 27 6 -0.000000005 0.000002331 -0.000000590 28 6 0.000000103 0.000000882 -0.000000770 29 6 -0.000000118 0.000003433 -0.000000148 30 6 -0.000000070 0.000002726 -0.000000334 31 6 -0.000000459 0.000003802 0.000000179 32 1 0.000000615 -0.000001804 -0.000002371 33 1 -0.000000225 -0.000001615 0.000001645 34 1 0.000000025 -0.000003160 0.000000792 35 1 0.000000403 0.000002201 -0.000002583 36 1 0.000000584 0.000001338 -0.000003187 37 1 0.000000889 0.000000731 -0.000004421 38 1 -0.000000515 0.000001439 0.000001917 39 1 -0.000000263 0.000002616 0.000000477 40 1 0.000000413 -0.000002885 -0.000001013 41 1 -0.000000235 0.000002786 0.000000246 42 1 -0.000000354 -0.000004183 0.000003052 43 1 0.000000609 -0.000003419 -0.000001652 44 1 -0.000001324 0.000000410 0.000006221 45 1 0.000000394 -0.000001657 -0.000001319 46 1 -0.000000070 0.000002862 -0.000000540 47 1 0.000000122 0.000000306 -0.000000706 48 1 -0.000000351 0.000004848 0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006221 RMS 0.000001819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000031 Search for a local minimum. Step number 192 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 DE= -5.23D-11 DEPred=-1.42D-11 R= 3.68D+00 Trust test= 3.68D+00 RLast= 7.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-1.11402630D-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= 1.41320464D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002573 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 -0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 -0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 0.00000 0.00000 0.00000 2.55155 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 -0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 -0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 -0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 -0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 -0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 -0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 -0.00000 0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 -0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 -0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 -0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 -0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-6.549820D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747131 -1.563768 2.599364 2 9 0 -3.557643 -0.956600 1.729437 3 9 0 -6.923127 -0.957283 -1.513401 4 8 0 -0.782899 0.324073 -1.209764 5 7 0 -2.191440 1.985879 0.816325 6 7 0 1.565464 -1.040962 0.233180 7 7 0 -1.983720 2.729466 -0.291386 8 7 0 -3.807494 3.454279 0.812030 9 7 0 8.668217 0.759185 -1.745513 10 6 0 -1.504155 -0.181158 -0.113048 11 6 0 -0.862872 -1.542498 0.272672 12 6 0 -1.381596 0.814060 1.060316 13 6 0 -2.968659 -0.393869 -0.487142 14 6 0 -0.774672 -2.470226 -0.935742 15 6 0 0.493707 -1.360424 0.886724 16 6 0 -3.929640 -0.773774 0.442635 17 6 0 -3.407229 -0.212327 -1.795937 18 6 0 2.658687 -0.932244 1.061407 19 6 0 -5.260512 -0.969847 0.133254 20 6 0 -4.733906 -0.398521 -2.159672 21 6 0 -3.287259 2.421204 1.450442 22 6 0 2.399405 -1.179312 2.382300 23 6 0 -5.637023 -0.774503 -1.183372 24 6 0 3.956218 -0.572928 0.480109 25 6 0 -2.977910 3.597055 -0.246111 26 6 0 5.120905 -0.526590 1.254015 27 6 0 4.038253 -0.267972 -0.882519 28 6 0 6.333173 -0.183655 0.688065 29 6 0 5.245804 0.075577 -1.460218 30 6 0 6.401966 0.119894 -0.675902 31 6 0 7.652149 0.472742 -1.265725 32 1 0 -1.515930 -1.984381 1.025816 33 1 0 -0.339403 1.116161 1.146248 34 1 0 -1.705982 0.376743 1.999344 35 1 0 -0.102080 -2.047209 -1.677526 36 1 0 -1.756509 -2.606833 -1.385811 37 1 0 -0.393721 -3.443815 -0.632893 38 1 0 -1.027703 1.259985 -1.300222 39 1 0 -2.679601 0.076269 -2.539475 40 1 0 -5.971674 -1.260252 0.890824 41 1 0 -5.066792 -0.256817 -3.176839 42 1 0 -3.654538 1.967383 2.355608 43 1 0 3.074143 -1.158207 3.220554 44 1 0 -3.100042 4.356485 -1.000050 45 1 0 5.085417 -0.764513 2.307513 46 1 0 3.138997 -0.303817 -1.478795 47 1 0 7.227502 -0.151511 1.293051 48 1 0 5.300191 0.310193 -2.513387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433566 0.000000 3 F 8.724421 4.673594 0.000000 4 O 4.518230 4.240075 6.279847 0.000000 5 N 4.941096 3.370233 6.039759 2.974999 0.000000 6 N 2.557699 5.337803 8.666818 3.075747 4.859646 7 N 5.851995 4.488658 6.283565 2.841004 1.350219 8 N 7.008565 4.512197 5.880194 4.799377 2.183541 9 N 9.328326 12.825399 15.687261 9.476283 11.224969 10 C 3.786434 2.865812 5.650541 1.406505 2.456042 11 C 2.829498 3.118851 6.345016 2.384974 3.809212 12 C 3.543193 2.884119 6.361622 2.398289 1.445178 13 C 4.970139 2.361524 4.124132 2.411466 2.822462 14 C 3.954052 4.139949 6.358160 2.807716 4.993380 15 C 1.743190 4.157726 7.805931 2.976998 4.291004 16 C 5.210351 1.351913 3.580603 3.719902 3.282784 17 C 6.197079 3.606222 3.605042 2.741977 3.624109 18 C 2.533413 6.252169 9.921765 4.310576 5.665619 19 C 6.521213 2.334039 2.340068 4.850459 4.315334 20 C 7.351735 4.101246 2.350015 4.127339 4.583237 21 C 5.785874 3.400075 5.780837 4.212656 1.338818 22 C 1.710243 5.996854 10.106205 5.028931 5.791940 23 C 7.462537 3.583495 1.340296 4.976955 4.846703 24 C 3.971303 7.626673 11.067157 5.110725 6.667401 25 C 6.971855 4.997465 6.157333 4.056983 2.084033 26 C 4.692078 8.702191 12.365387 6.453583 7.744318 27 C 4.963273 8.061896 11.001137 4.868379 6.839224 28 C 6.063138 9.975478 13.460106 7.382278 8.797293 29 C 6.277398 9.420190 12.212801 6.039018 8.009026 30 C 6.748277 10.302345 13.394769 7.207564 8.919376 31 C 8.171020 11.690743 14.647355 8.436543 10.174515 32 H 2.788264 2.391654 6.061381 3.296075 4.032761 33 H 3.236375 3.872146 7.397184 2.524853 2.072510 34 H 3.184867 2.297673 6.429432 3.339645 2.055364 35 H 4.387102 4.973705 6.909527 2.511035 5.181748 36 H 4.820562 3.958803 5.425056 3.093399 5.111904 37 H 3.909426 4.666610 7.042108 3.831609 5.900306 38 H 5.131315 4.526885 6.302202 0.971618 2.522098 39 H 6.390610 4.478994 4.486488 2.329596 3.891825 40 H 6.939277 2.573523 2.603335 5.817727 4.983281 41 H 8.299057 5.180616 2.589143 4.749585 5.407651 42 H 5.648286 2.991848 5.848639 4.864016 2.123768 43 H 2.442405 6.800343 11.063278 6.058188 6.587257 44 H 7.925019 5.990690 6.566250 4.655478 3.121626 45 H 4.420940 8.664500 12.603241 6.927726 7.920918 46 H 4.892840 7.454118 10.083381 3.980941 6.238897 47 H 6.759892 10.823954 14.448729 8.405759 9.670169 48 H 7.098050 9.902907 12.329477 6.221223 8.367762 6 7 8 9 10 6 N 0.000000 7 N 5.204614 0.000000 8 N 7.029292 2.251451 0.000000 9 N 7.589786 10.929787 13.017216 0.000000 10 C 3.206509 2.955253 4.401993 10.345354 0.000000 11 C 2.479903 4.452431 5.824903 10.010618 1.553470 12 C 3.579166 2.420420 3.594077 10.434291 1.543458 13 C 4.636364 3.280800 4.147256 11.761373 1.526422 14 C 2.980841 5.377155 6.881314 10.012640 2.539449 15 C 1.295314 4.924712 6.456569 8.845565 2.526196 16 C 5.505582 4.074075 4.245917 12.878041 2.557919 17 C 5.434302 3.597805 4.517267 12.114569 2.540626 18 C 1.375832 6.065485 7.817626 6.845011 4.390072 19 C 6.827078 4.960102 4.705836 14.160819 3.846155 20 C 6.769087 4.564901 4.953112 13.458407 3.829779 21 C 6.084180 2.197318 1.321159 12.486386 3.520831 22 C 2.309396 6.452823 7.903260 7.752071 4.739288 23 C 7.345301 5.140044 5.021095 14.398197 4.310249 24 C 2.448619 6.839874 8.752360 5.378740 5.506450 25 C 6.510236 1.320293 1.352130 12.080314 4.057653 26 C 3.734680 7.966546 9.785652 4.820146 6.773448 27 C 2.820812 6.752646 8.847734 4.820412 5.596241 28 C 4.865485 8.866584 10.774186 3.501953 7.878167 29 C 4.202280 7.789436 9.926779 3.501660 6.887868 30 C 5.056260 8.790760 10.842747 2.586243 7.931847 31 C 6.448701 9.944451 12.022065 1.159586 9.251711 32 H 3.318629 4.916727 5.905590 10.905240 2.132783 33 H 3.019171 2.715387 4.195969 9.467150 2.150700 34 H 3.978893 3.295434 3.911176 11.036042 2.194125 35 H 2.728376 5.317761 7.084798 9.208614 2.809903 36 H 4.013551 5.452107 6.765657 10.960582 2.750909 37 H 3.219036 6.383896 7.831051 10.050963 3.485432 38 H 3.790805 2.022645 4.123563 9.719051 1.926988 39 H 5.191956 3.546493 4.890366 11.396040 2.708411 40 H 7.568952 5.763614 5.188130 15.011822 4.704352 41 H 7.498662 5.171949 5.591882 13.846711 4.699459 42 H 6.387743 3.221642 2.148695 13.043359 3.915946 43 H 3.348770 7.282150 8.627453 7.722168 5.747029 44 H 7.240183 2.096561 2.144317 12.328350 4.891199 45 H 4.095039 8.302702 9.955830 5.620065 7.044280 46 H 2.439313 6.070665 8.223436 5.636788 4.841402 47 H 5.828647 9.780444 11.619133 3.483948 8.844198 48 H 4.828813 7.990340 10.192822 3.483507 7.232025 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053864 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166210 3.065171 1.390071 3.838189 4.484124 17 C 3.538680 3.648951 1.392209 3.573291 4.871561 18 C 3.660040 4.401530 5.861303 4.259336 2.213818 19 C 4.436959 4.368954 2.443201 4.849397 5.816469 20 C 4.712736 4.803817 2.431764 4.633088 6.126478 21 C 4.793300 2.523224 3.432254 5.994419 5.377192 22 C 3.901908 4.474052 6.137322 4.769761 2.429245 23 C 5.049989 5.066194 2.783843 5.155507 6.497265 24 C 4.920033 5.545506 6.994395 5.290151 3.574139 25 C 5.581892 3.464106 3.998206 6.491667 6.157275 26 C 6.148226 6.642092 8.275885 6.582596 4.716051 27 C 5.194219 5.858342 7.019187 5.293108 4.109437 28 C 7.334990 7.787919 9.378133 7.641114 5.960169 29 C 6.552633 7.128877 8.285207 6.557615 5.491144 30 C 7.512737 8.005009 9.386597 7.634158 6.288137 31 C 8.884450 9.334641 10.684511 8.932036 7.696546 32 H 1.090399 2.801875 2.632336 2.152491 2.108865 33 H 2.847037 1.088493 3.444000 4.169690 2.625813 34 H 2.715827 1.085470 2.893234 4.193721 3.015677 35 H 2.153325 4.161707 3.516792 1.086999 2.720664 36 H 2.163784 4.222156 2.678455 1.088682 3.432408 37 H 2.157582 4.687468 3.994211 1.088447 2.727139 38 H 3.217930 2.428216 2.676498 3.756507 3.736839 39 H 3.718748 3.897133 2.125242 3.561651 4.885982 40 H 5.153797 5.039872 3.415774 5.639965 6.466158 41 H 5.587937 5.716723 3.414003 5.323908 6.974930 42 H 4.944824 2.859055 3.758612 6.230488 5.517232 43 H 4.933333 5.330111 7.130686 5.814599 3.485155 44 H 6.436051 4.443753 4.779769 7.212175 7.011276 45 H 6.334665 6.772714 8.533206 6.911498 4.843299 46 H 4.540587 5.304008 6.188291 4.506112 3.702655 47 H 8.272254 8.666203 10.353238 8.624312 6.853508 48 H 7.012699 7.594177 8.542556 6.864668 6.119968 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619217 6.743741 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081500 2.420999 0.000000 21 C 3.411189 4.181968 6.837488 4.138592 4.803807 22 C 6.632011 7.218707 1.368586 7.986013 8.492542 23 C 2.357765 2.379759 8.595505 1.383266 1.382079 24 C 7.888504 7.715619 1.466493 9.231791 9.083893 25 C 4.525959 4.134932 7.348154 5.119647 4.765487 26 C 9.090203 9.062563 2.502832 10.451143 10.430099 27 C 8.093156 7.501509 2.474531 9.380376 8.865604 28 C 10.282695 10.052191 3.768504 11.633549 11.429612 29 C 9.409092 8.664328 3.750663 10.677769 10.015419 30 C 10.430333 9.878521 4.258800 11.741196 11.246243 31 C 11.773280 11.093254 5.685437 13.068092 12.448799 32 H 2.762547 3.831381 4.305309 3.980935 4.797672 33 H 4.117854 4.453414 3.632038 5.440120 5.703948 34 H 2.948166 4.200643 4.652259 4.234416 5.202573 35 H 4.557075 3.782173 4.045582 5.572168 4.940086 36 H 3.380209 2.937131 5.318559 4.155155 3.786871 37 H 4.559452 4.569072 4.300679 5.512999 5.517434 38 H 3.949046 2.841757 4.896185 4.994365 4.150330 39 H 3.343374 1.079620 6.517727 3.859915 2.142392 40 H 2.146494 3.859172 8.638276 1.078888 3.402966 41 H 3.828962 2.159402 8.837531 3.391557 1.079593 42 H 3.353966 4.695489 7.066795 4.018125 5.210594 43 H 7.544375 8.250337 2.210335 8.890072 9.512602 44 H 5.393434 4.647778 8.085989 5.858483 5.159876 45 H 9.205927 9.448188 2.733118 10.573921 10.793924 46 H 7.340189 6.554543 2.660497 8.578698 7.902858 47 H 11.206794 11.074433 4.640827 12.568425 12.452213 48 H 9.752068 8.752539 4.615230 10.962284 10.065312 21 22 23 24 25 21 C 0.000000 22 C 6.794867 0.000000 23 C 4.761397 8.801253 0.000000 24 C 7.897742 2.531739 9.738484 0.000000 25 C 2.087250 7.657528 5.201908 8.123933 0.000000 26 C 8.912087 3.017554 11.033373 1.399133 9.211169 27 C 8.144784 3.765024 9.693195 1.398743 8.035545 28 C 9.995961 4.397306 12.130003 2.417580 10.092707 29 C 9.315958 4.943853 10.919487 2.418359 9.027975 30 C 10.183244 5.202022 12.082828 2.792498 10.012864 31 C 11.438738 6.605202 13.347827 4.219155 11.126504 32 H 4.767294 4.221141 4.829878 5.677535 5.908266 33 H 3.238136 3.781281 6.088227 4.663596 3.880106 34 H 2.642262 4.407059 5.187304 5.938894 4.126775 35 H 6.316349 4.846943 5.700839 4.826870 6.494387 36 H 5.972326 5.788617 4.296138 6.344578 6.424870 37 H 6.863767 4.692645 5.909354 5.329422 7.510092 38 H 3.744353 5.590725 5.039704 5.600769 3.221235 39 H 4.667698 7.183081 3.362910 7.319388 4.212415 40 H 4.590465 8.503294 2.156441 9.960127 5.817961 41 H 5.634737 9.354096 2.137071 9.741042 5.273037 42 H 1.077113 6.822948 4.896178 8.239798 3.143660 43 H 7.510853 1.076284 9.768633 2.937797 8.441423 44 H 3.128142 8.504661 5.726858 8.733887 1.077067 45 H 8.999170 2.718880 11.276395 2.156665 9.516381 46 H 7.569870 4.027597 8.793597 2.139527 7.358863 47 H 10.826072 5.055034 13.115517 3.397023 10.980492 48 H 9.690852 5.882256 11.071050 3.398115 9.190809 26 27 28 29 30 26 C 0.000000 27 C 2.409107 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446643 1.426657 32 H 6.798882 6.118557 8.060094 7.492986 8.367610 33 H 5.703087 5.019521 6.813423 6.250682 7.053995 34 H 6.926609 6.458872 8.164651 7.770882 8.541765 35 H 6.179464 4.576033 7.105022 5.757891 6.928362 36 H 7.654731 6.269197 8.695729 7.498883 8.631322 37 H 6.517800 5.458084 7.591093 6.698868 7.673542 38 H 6.893573 5.307828 7.760147 6.386338 7.542518 39 H 8.694935 6.927739 9.576779 7.998553 9.270905 40 H 11.122745 10.214107 12.353519 11.538789 12.548562 41 H 11.112803 9.389668 12.037527 10.459775 11.744318 42 H 9.189222 8.640677 10.351910 9.866891 10.664733 43 H 2.907826 4.307811 4.240817 5.305466 5.281129 44 H 9.823909 8.506155 10.604158 9.391010 10.408744 45 H 1.080614 3.394026 2.125301 3.863583 3.378793 46 H 3.383169 1.079579 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764337 0.000000 33 H 8.372366 3.318445 0.000000 34 H 9.911837 2.561012 1.772583 0.000000 35 H 8.163810 3.051389 4.246991 4.686941 0.000000 36 H 9.900558 2.502252 4.720190 4.512598 1.770709 37 H 8.970837 2.478027 4.895067 4.821552 1.768282 38 H 8.715548 4.021782 2.545518 3.482429 3.454949 39 H 10.417519 4.279218 4.488035 4.651784 3.449019 40 H 13.901889 4.516220 6.118419 4.701563 6.455064 41 H 12.882393 5.766750 6.551515 6.203975 5.486512 42 H 11.966168 4.685982 3.630048 2.540458 6.708433 43 H 6.613988 5.154436 4.596498 5.166916 5.905074 44 H 11.435194 6.842523 4.767329 5.174757 7.103101 45 H 4.570224 6.834369 5.857827 6.893514 6.666031 46 H 4.584428 5.546685 4.583280 6.002869 3.685579 47 H 2.667837 8.937474 7.673761 8.976918 8.132698 48 H 2.667356 8.015643 6.771081 8.334005 5.953196 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935830 4.793016 0.000000 39 H 3.063017 4.609913 2.380273 0.000000 40 H 4.976340 6.180875 5.966165 4.938723 0.000000 41 H 4.437153 6.202113 4.704957 2.493162 4.286208 42 H 6.206784 6.988929 4.556947 5.337476 4.234659 43 H 6.830250 5.665611 6.565837 8.234527 9.341566 44 H 7.102230 8.264603 3.738048 4.568024 6.585545 45 H 7.990415 6.770938 7.381367 9.192155 11.158495 46 H 5.410962 4.801587 4.454072 5.926685 9.462251 47 H 9.691097 8.522416 8.767314 10.625010 13.251768 48 H 7.718646 7.074566 6.512766 7.983263 11.878969 41 42 43 44 45 41 H 0.000000 42 H 6.127764 0.000000 43 H 10.392977 7.469443 0.000000 44 H 5.467089 4.156406 9.292249 0.000000 45 H 11.550031 9.157094 2.243627 10.206191 0.000000 46 H 8.379769 8.124845 4.776827 7.802129 4.282163 47 H 13.082075 11.137214 4.688187 11.499500 2.448150 48 H 10.403654 10.326692 6.323731 9.445983 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901094 0.0620184 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3316540749 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2918385926 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 3.36D-15 for 1457 486. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 808 239. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000762 -0.000003316 -0.000002111 2 9 0.000000367 -0.000003291 -0.000000872 3 9 0.000000144 0.000000048 -0.000000495 4 8 -0.000000194 0.000001281 0.000000681 5 7 -0.000000320 -0.000001453 0.000002892 6 7 0.000000330 0.000000138 -0.000001529 7 7 -0.000000960 -0.000000456 0.000004029 8 7 -0.000001153 -0.000002060 0.000005143 9 7 -0.000000401 0.000004827 0.000000369 10 6 0.000000000 -0.000000215 -0.000000017 11 6 0.000000377 -0.000000567 -0.000001858 12 6 -0.000000243 -0.000001612 0.000001376 13 6 -0.000000050 -0.000000255 -0.000000180 14 6 0.000000593 0.000000958 -0.000003145 15 6 0.000000246 -0.000001060 -0.000001589 16 6 0.000000172 -0.000001771 -0.000000579 17 6 -0.000000087 0.000001414 0.000000236 18 6 0.000000338 -0.000000740 -0.000001140 19 6 0.000000449 -0.000001660 -0.000000573 20 6 -0.000000116 0.000001528 0.000000025 21 6 -0.000000540 -0.000003110 0.000003573 22 6 0.000000528 -0.000002422 -0.000001630 23 6 -0.000000011 -0.000000022 -0.000000515 24 6 0.000000269 0.000000481 -0.000000897 25 6 -0.000000840 -0.000000527 0.000005229 26 6 0.000000264 -0.000000228 -0.000000967 27 6 -0.000000044 0.000002318 -0.000000722 28 6 0.000000056 0.000000852 -0.000000485 29 6 -0.000000284 0.000003414 -0.000000337 30 6 -0.000000124 0.000002751 -0.000000302 31 6 -0.000000175 0.000003776 0.000000044 32 1 0.000000651 -0.000001777 -0.000002414 33 1 -0.000000268 -0.000001647 0.000001677 34 1 0.000000064 -0.000003148 0.000000748 35 1 0.000000420 0.000002202 -0.000002597 36 1 0.000000615 0.000001356 -0.000003163 37 1 0.000000887 0.000000731 -0.000004412 38 1 -0.000000517 0.000001437 0.000001901 39 1 -0.000000292 0.000002616 0.000000484 40 1 0.000000369 -0.000002891 -0.000001029 41 1 -0.000000239 0.000002790 0.000000220 42 1 -0.000000378 -0.000004159 0.000003109 43 1 0.000000556 -0.000003414 -0.000001740 44 1 -0.000001358 0.000000483 0.000006171 45 1 0.000000399 -0.000001608 -0.000001391 46 1 -0.000000062 0.000002836 -0.000000556 47 1 0.000000134 0.000000341 -0.000000711 48 1 -0.000000333 0.000004832 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006171 RMS 0.000001818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000049 Search for a local minimum. Step number 193 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 DE= -2.64D-11 DEPred=-6.55D-12 R= 4.03D+00 Trust test= 4.03D+00 RLast= 8.54D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-3.23969060D-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= 1.41320463D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004050 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 -0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55155 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 -0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 -0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 -0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 -0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 -0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 -0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 0.00000 0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 0.00000 0.00000 0.00000 0.00000 2.64378 R48 2.04131 0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 0.00000 0.00000 0.00000 0.00000 1.56033 A2 1.86440 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.00000 -0.00001 -0.00001 0.00713 D103 0.00222 0.00000 0.00000 -0.00000 -0.00000 0.00222 D104 -3.13415 -0.00000 0.00000 -0.00001 -0.00001 -3.13415 D105 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D106 0.00050 -0.00000 0.00000 0.00000 0.00000 0.00050 D107 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D108 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D109 -0.00167 -0.00000 0.00000 0.00000 0.00000 -0.00167 D110 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D111 3.13477 -0.00000 0.00000 0.00001 0.00001 3.13478 D112 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D113 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D114 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D115 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D120 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D121 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000272 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.662598D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747130 -1.563773 2.599353 2 9 0 -3.557642 -0.956616 1.729432 3 9 0 -6.923130 -0.957277 -1.513401 4 8 0 -0.782902 0.324086 -1.209762 5 7 0 -2.191443 1.985876 0.816341 6 7 0 1.565466 -1.040962 0.233171 7 7 0 -1.983728 2.729470 -0.291365 8 7 0 -3.807502 3.454272 0.812059 9 7 0 8.668230 0.759163 -1.745508 10 6 0 -1.504157 -0.181154 -0.113049 11 6 0 -0.862871 -1.542496 0.272659 12 6 0 -1.381599 0.814056 1.060322 13 6 0 -2.968662 -0.393864 -0.487143 14 6 0 -0.774669 -2.470214 -0.935762 15 6 0 0.493708 -1.360424 0.886713 16 6 0 -3.929640 -0.773780 0.442631 17 6 0 -3.407234 -0.212311 -1.795936 18 6 0 2.658687 -0.932242 1.061399 19 6 0 -5.260512 -0.969853 0.133250 20 6 0 -4.733911 -0.398505 -2.159671 21 6 0 -3.287264 2.421193 1.450463 22 6 0 2.399403 -1.179312 2.382292 23 6 0 -5.637025 -0.774497 -1.183374 24 6 0 3.956221 -0.572928 0.480104 25 6 0 -2.977919 3.597057 -0.246082 26 6 0 5.120892 -0.526518 1.254029 27 6 0 4.038274 -0.268049 -0.882540 28 6 0 6.333164 -0.183589 0.688082 29 6 0 5.245828 0.075494 -1.460237 30 6 0 6.401975 0.119881 -0.675902 31 6 0 7.652161 0.472723 -1.265723 32 1 0 -1.515928 -1.984386 1.025799 33 1 0 -0.339406 1.116157 1.146257 34 1 0 -1.705984 0.376731 1.999347 35 1 0 -0.102074 -2.047192 -1.677541 36 1 0 -1.756505 -2.606814 -1.385835 37 1 0 -0.393721 -3.443806 -0.632921 38 1 0 -1.027709 1.259997 -1.300215 39 1 0 -2.679608 0.076293 -2.539472 40 1 0 -5.971673 -1.260266 0.890818 41 1 0 -5.066798 -0.256791 -3.176837 42 1 0 -3.654539 1.967365 2.355627 43 1 0 3.074140 -1.158213 3.220547 44 1 0 -3.100054 4.356492 -1.000015 45 1 0 5.085390 -0.764374 2.307542 46 1 0 3.139030 -0.303948 -1.478830 47 1 0 7.227480 -0.151387 1.293083 48 1 0 5.300230 0.310049 -2.513419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433561 0.000000 3 F 8.724419 4.673594 0.000000 4 O 4.518226 4.240076 6.279848 0.000000 5 N 4.941088 3.370237 6.039761 2.975001 0.000000 6 N 2.557699 5.337804 8.666821 3.075751 4.859651 7 N 5.851989 4.488659 6.283564 2.841005 1.350219 8 N 7.008557 4.512199 5.880193 4.799378 2.183541 9 N 9.328326 12.825407 15.687274 9.476298 11.224990 10 C 3.786431 2.865812 5.650542 1.406505 2.456043 11 C 2.829498 3.118851 6.345016 2.384973 3.809213 12 C 3.543187 2.884121 6.361623 2.398289 1.445177 13 C 4.970136 2.361524 4.124132 2.411467 2.822464 14 C 3.954055 4.139949 6.358162 2.807713 4.993381 15 C 1.743189 4.157725 7.805931 2.976998 4.291004 16 C 5.210347 1.351913 3.580603 3.719902 3.282787 17 C 6.197077 3.606222 3.605042 2.741977 3.624109 18 C 2.533413 6.252169 9.921767 4.310577 5.665619 19 C 6.521209 2.334039 2.340068 4.850459 4.315337 20 C 7.351733 4.101246 2.350015 4.127340 4.583237 21 C 5.785865 3.400077 5.780837 4.212657 1.338818 22 C 1.710243 5.996850 10.106204 5.028928 5.791933 23 C 7.462534 3.583495 1.340296 4.976956 4.846706 24 C 3.971303 7.626675 11.067162 5.110731 6.667407 25 C 6.971847 4.997467 6.157333 4.056984 2.084032 26 C 4.692077 8.702181 12.365383 6.453571 7.744285 27 C 4.963275 8.061914 11.001155 4.868412 6.839280 28 C 6.063137 9.975471 13.460106 7.382272 8.797270 29 C 6.277400 9.420208 12.212821 6.039050 8.009081 30 C 6.748278 10.302352 13.394779 7.207577 8.919393 31 C 8.171020 11.690750 14.647367 8.436558 10.174535 32 H 2.788265 2.391653 6.061380 3.296074 4.032763 33 H 3.236367 3.872148 7.397184 2.524855 2.072510 34 H 3.184859 2.297675 6.429432 3.339645 2.055364 35 H 4.387102 4.973708 6.909535 2.511036 5.181752 36 H 4.820565 3.958805 5.425059 3.093393 5.111903 37 H 3.909432 4.666607 7.042106 3.831608 5.900306 38 H 5.131312 4.526886 6.302202 0.971618 2.522100 39 H 6.390608 4.478994 4.486488 2.329597 3.891824 40 H 6.939274 2.573523 2.603334 5.817728 4.983284 41 H 8.299056 5.180616 2.589144 4.749586 5.407651 42 H 5.648277 2.991852 5.848641 4.864017 2.123768 43 H 2.442404 6.800339 11.063275 6.058186 6.587250 44 H 7.925012 5.990692 6.566249 4.655479 3.121625 45 H 4.420938 8.664478 12.603229 6.927700 7.920850 46 H 4.892844 7.454150 10.083408 3.981002 6.238995 47 H 6.759890 10.823939 14.448723 8.405744 9.670124 48 H 7.098053 9.902935 12.329504 6.221271 8.367847 6 7 8 9 10 6 N 0.000000 7 N 5.204620 0.000000 8 N 7.029298 2.251452 0.000000 9 N 7.589788 10.929815 13.017245 0.000000 10 C 3.206513 2.955252 4.401993 10.345366 0.000000 11 C 2.479903 4.452430 5.824903 10.010621 1.553470 12 C 3.579171 2.420419 3.594076 10.434307 1.543458 13 C 4.636367 3.280799 4.147256 11.761386 1.526422 14 C 2.980838 5.377154 6.881314 10.012637 2.539450 15 C 1.295314 4.924712 6.456569 8.845567 2.526197 16 C 5.505584 4.074075 4.245918 12.878052 2.557920 17 C 5.434306 3.597802 4.517265 12.114584 2.540626 18 C 1.375832 6.065487 7.817627 6.845012 4.390073 19 C 6.827080 4.960101 4.705837 14.160830 3.846156 20 C 6.769091 4.564899 4.953110 13.458422 3.829780 21 C 6.084185 2.197318 1.321159 12.486409 3.520830 22 C 2.309396 6.452817 7.903253 7.752071 4.739286 23 C 7.345304 5.140043 5.021095 14.398210 4.310249 24 C 2.448620 6.839882 8.752367 5.378740 5.506455 25 C 6.510242 1.320293 1.352130 12.080344 4.057653 26 C 3.734683 7.966513 9.785615 4.820146 6.773438 27 C 2.820812 6.752711 8.847798 4.820412 5.596268 28 C 4.865488 8.866562 10.774159 3.501954 7.878161 29 C 4.202281 7.789501 9.926845 3.501660 6.887894 30 C 5.056262 8.790781 10.842768 2.586243 7.931857 31 C 6.448703 9.944477 12.022091 1.159586 9.251723 32 H 3.318629 4.916726 5.905590 10.905241 2.132782 33 H 3.019176 2.715388 4.195970 9.467167 2.150701 34 H 3.978896 3.295434 3.911175 11.036055 2.194125 35 H 2.728371 5.317763 7.084801 9.208609 2.809906 36 H 4.013548 5.452102 6.765655 10.960578 2.750907 37 H 3.219036 6.383895 7.831050 10.050959 3.485432 38 H 3.790810 2.022647 4.123565 9.719072 1.926988 39 H 5.191961 3.546488 4.890362 11.396057 2.708411 40 H 7.568954 5.763615 5.188132 15.011832 4.704352 41 H 7.498667 5.171946 5.591879 13.846727 4.699460 42 H 6.387746 3.221642 2.148695 13.043377 3.915946 43 H 3.348770 7.282145 8.627446 7.722167 5.747027 44 H 7.240189 2.096561 2.144317 12.328383 4.891198 45 H 4.095044 8.302632 9.955751 5.620065 7.044256 46 H 2.439312 6.070778 8.223546 5.636787 4.841449 47 H 5.828650 9.780397 11.619079 3.483949 8.844184 48 H 4.828814 7.990441 10.192925 3.483507 7.232063 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524379 0.000000 14 C 1.526015 3.890905 3.053865 0.000000 15 C 1.500173 2.876679 3.848340 2.482303 0.000000 16 C 3.166210 3.065172 1.390071 3.838190 4.484124 17 C 3.538681 3.648950 1.392209 3.573293 4.871562 18 C 3.660040 4.401531 5.861304 4.259336 2.213818 19 C 4.436959 4.368955 2.443201 4.849398 5.816468 20 C 4.712738 4.803817 2.431764 4.633091 6.126479 21 C 4.793300 2.523224 3.432254 5.994419 5.377192 22 C 3.901908 4.474047 6.137320 4.769763 2.429245 23 C 5.049990 5.066194 2.783843 5.155510 6.497266 24 C 4.920035 5.545511 6.994400 5.290150 3.574140 25 C 5.581892 3.464105 3.998206 6.491667 6.157275 26 C 6.148229 6.642067 8.275878 6.582612 4.716053 27 C 5.194220 5.858386 7.019210 5.293088 4.109439 28 C 7.334993 7.787902 9.378130 7.641126 5.960171 29 C 6.552635 7.128919 8.285231 6.557597 5.491145 30 C 7.512740 8.005022 9.386607 7.634156 6.288139 31 C 8.884453 9.334656 10.684523 8.932033 7.696548 32 H 1.090399 2.801877 2.632335 2.152491 2.108865 33 H 2.847038 1.088493 3.444001 4.169690 2.625813 34 H 2.715827 1.085470 2.893234 4.193722 3.015676 35 H 2.153326 4.161708 3.516797 1.086999 2.720662 36 H 2.163783 4.222155 2.678454 1.088682 3.432407 37 H 2.157582 4.687469 3.994210 1.088447 2.727141 38 H 3.217930 2.428217 2.676498 3.756505 3.736840 39 H 3.718749 3.897132 2.125242 3.561654 4.885984 40 H 5.153798 5.039874 3.415774 5.639967 6.466158 41 H 5.587938 5.716723 3.414003 5.323911 6.974931 42 H 4.944824 2.859054 3.758613 6.230489 5.517231 43 H 4.933333 5.330106 7.130683 5.814601 3.485154 44 H 6.436050 4.443752 4.779768 7.212174 7.011276 45 H 6.334669 6.772661 8.533188 6.911527 4.843302 46 H 4.540588 5.304085 6.188330 4.506071 3.702657 47 H 8.272257 8.666170 10.353227 8.624332 6.853510 48 H 7.012700 7.594240 8.542590 6.864638 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619218 6.743743 0.000000 19 C 1.380356 2.780336 7.973494 0.000000 20 C 2.749484 1.388180 8.081503 2.420999 0.000000 21 C 3.411191 4.181966 6.837488 4.138593 4.803806 22 C 6.632008 7.218706 1.368586 7.986011 8.492541 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888508 7.715625 1.466494 9.231795 9.083900 25 C 4.525960 4.134930 7.348156 5.119648 4.765485 26 C 9.090195 9.062558 2.502832 10.451136 10.430095 27 C 8.093176 7.501532 2.474532 9.380394 8.865625 28 C 10.282690 10.052190 3.768504 11.633545 11.429612 29 C 9.409112 8.664353 3.750664 10.677787 10.015442 30 C 10.430341 9.878533 4.258800 11.741204 11.246255 31 C 11.773290 11.093269 5.685438 13.068102 12.448814 32 H 2.762545 3.831381 4.305309 3.980934 4.797672 33 H 4.117856 4.453414 3.632039 5.440120 5.703949 34 H 2.948167 4.200642 4.652259 4.234416 5.202573 35 H 4.557079 3.782181 4.045579 5.572173 4.940095 36 H 3.380210 2.937130 5.318559 4.155157 3.786872 37 H 4.559449 4.569073 4.300683 5.512995 5.517434 38 H 3.949047 2.841755 4.896188 4.994365 4.150329 39 H 3.343374 1.079620 6.517731 3.859914 2.142392 40 H 2.146495 3.859172 8.638277 1.078888 3.402966 41 H 3.828963 2.159402 8.837534 3.391557 1.079594 42 H 3.353969 4.695489 7.066794 4.018129 5.210595 43 H 7.544372 8.250336 2.210335 8.890068 9.512601 44 H 5.393435 4.647775 8.085990 5.858483 5.159873 45 H 9.205909 9.448173 2.733119 10.573905 10.793912 46 H 7.340222 6.554581 2.660498 8.578727 7.902892 47 H 11.206783 11.074426 4.640828 12.568415 12.452207 48 H 9.752098 8.752575 4.615231 10.962312 10.065345 21 22 23 24 25 21 C 0.000000 22 C 6.794860 0.000000 23 C 4.761397 8.801251 0.000000 24 C 7.897748 2.531738 9.738489 0.000000 25 C 2.087250 7.657522 5.201908 8.123941 0.000000 26 C 8.912052 3.017552 11.033368 1.399133 9.211132 27 C 8.144840 3.765026 9.693214 1.398743 8.035613 28 C 9.995936 4.397304 12.130002 2.417581 10.092681 29 C 9.316015 4.943854 10.919507 2.418359 9.028045 30 C 10.183261 5.202022 12.082838 2.792498 10.012887 31 C 11.438759 6.605202 13.347839 4.219155 11.126533 32 H 4.767294 4.221141 4.829878 5.677536 5.908266 33 H 3.238136 3.781274 6.088228 4.663601 3.880106 34 H 2.642261 4.407053 5.187304 5.938898 4.126774 35 H 6.316352 4.846941 5.700846 4.826867 6.494390 36 H 5.972324 5.788619 4.296140 6.344577 6.424866 37 H 6.863766 4.692652 5.909353 5.329424 7.510092 38 H 3.744354 5.590723 5.039704 5.600777 3.221236 39 H 4.667695 7.183081 3.362910 7.319396 4.212411 40 H 4.590468 8.503291 2.156440 9.960131 5.817963 41 H 5.634735 9.354096 2.137071 9.741049 5.273034 42 H 1.077113 6.822939 4.896180 8.239802 3.143660 43 H 7.510846 1.076284 9.768632 2.937797 8.441417 44 H 3.128142 8.504654 5.726857 8.733896 1.077067 45 H 8.999098 2.718876 11.276382 2.156665 9.516303 46 H 7.569967 4.027601 8.793627 2.139527 7.358979 47 H 10.826023 5.055030 13.115510 3.397024 10.980439 48 H 9.690940 5.882259 11.071080 3.398115 9.190918 26 27 28 29 30 26 C 0.000000 27 C 2.409107 0.000000 28 C 1.381122 2.782177 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446643 1.426657 32 H 6.798886 6.118556 8.060097 7.492985 8.367611 33 H 5.703056 5.019574 6.813402 6.250730 7.054009 34 H 6.926586 6.458909 8.164635 7.770917 8.541775 35 H 6.179476 4.576009 7.105031 5.757870 6.928358 36 H 7.654744 6.269178 8.695740 7.498865 8.631319 37 H 6.517830 5.458051 7.591116 6.698839 7.673539 38 H 6.893555 5.307877 7.760136 6.386386 7.542535 39 H 8.694932 6.927765 9.576779 7.998580 9.270919 40 H 11.122739 10.214124 12.353516 11.538806 12.548569 41 H 11.112801 9.389689 12.037528 10.459798 11.744331 42 H 9.189187 8.640727 10.351884 9.866941 10.664747 43 H 2.907821 4.307814 4.240813 5.305468 5.281128 44 H 9.823871 8.506227 10.604131 9.391086 10.408769 45 H 1.080614 3.394026 2.125300 3.863584 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372382 3.318446 0.000000 34 H 9.911849 2.561013 1.772582 0.000000 35 H 8.163806 3.051389 4.246991 4.686942 0.000000 36 H 9.900554 2.502254 4.720188 4.512599 1.770709 37 H 8.970834 2.478025 4.895068 4.821552 1.768282 38 H 8.715568 4.021781 2.545520 3.482430 3.454949 39 H 10.417535 4.279218 4.488035 4.651783 3.449029 40 H 13.901898 4.516219 6.118421 4.701564 6.455069 41 H 12.882409 5.766750 6.551516 6.203974 5.486521 42 H 11.966185 4.685983 3.630047 2.540457 6.708436 43 H 6.613988 5.154436 4.596491 5.166911 5.905073 44 H 11.435225 6.842522 4.767329 5.174756 7.103104 45 H 4.570224 6.834376 5.857763 6.893465 6.666055 46 H 4.584428 5.546682 4.583372 6.002932 3.685532 47 H 2.667837 8.937478 7.673721 8.976887 8.132715 48 H 2.667356 8.015641 6.771154 8.334058 5.953164 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935823 4.793014 0.000000 39 H 3.063015 4.609915 2.380270 0.000000 40 H 4.976343 6.180872 5.966166 4.938722 0.000000 41 H 4.437154 6.202114 4.704955 2.493162 4.286208 42 H 6.206785 6.988929 4.556949 5.337474 4.234664 43 H 6.830252 5.665617 6.565835 8.234527 9.341563 44 H 7.102226 8.264602 3.738049 4.568019 6.585547 45 H 7.990441 6.770993 7.381326 9.192141 11.158479 46 H 5.410925 4.801522 4.454160 5.926727 9.462278 47 H 9.691115 8.522454 8.767289 10.625004 13.251758 48 H 7.718617 7.074516 6.512839 7.983303 11.878995 41 42 43 44 45 41 H 0.000000 42 H 6.127764 0.000000 43 H 10.392976 7.469434 0.000000 44 H 5.467085 4.156406 9.292243 0.000000 45 H 11.550021 9.157023 2.243616 10.206110 0.000000 46 H 8.379801 8.124931 4.776832 7.802252 4.282164 47 H 13.082071 11.137165 4.688181 11.499445 2.448148 48 H 10.403686 10.326770 6.323735 9.446102 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901099 0.0620182 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3310616936 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2912462187 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1329 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3314 2778. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000545 -0.000003139 -0.000001933 2 9 0.000000435 -0.000003360 -0.000000769 3 9 0.000000020 0.000000038 -0.000000590 4 8 -0.000000307 0.000001587 0.000000559 5 7 -0.000000795 -0.000002009 0.000002869 6 7 0.000000250 0.000000141 -0.000001304 7 7 -0.000000733 0.000000097 0.000004109 8 7 -0.000000812 -0.000002150 0.000004967 9 7 -0.000000449 0.000004680 0.000000405 10 6 -0.000000021 -0.000000387 0.000000132 11 6 0.000000485 -0.000000639 -0.000001851 12 6 -0.000000118 -0.000001975 0.000001305 13 6 0.000000124 -0.000000151 -0.000000075 14 6 0.000000581 0.000001080 -0.000003002 15 6 0.000000617 -0.000001087 -0.000001830 16 6 0.000000379 -0.000001593 -0.000000595 17 6 -0.000000130 0.000001422 0.000000129 18 6 0.000000401 -0.000000552 -0.000001459 19 6 -0.000000002 -0.000001703 -0.000000846 20 6 -0.000000084 0.000001532 -0.000000005 21 6 -0.000000371 -0.000002766 0.000003789 22 6 0.000000464 -0.000002647 -0.000001705 23 6 0.000000250 -0.000000043 -0.000000205 24 6 0.000000036 0.000000461 -0.000001113 25 6 -0.000001234 -0.000000571 0.000004971 26 6 0.000000202 -0.000000201 -0.000001110 27 6 -0.000000035 0.000002294 -0.000000388 28 6 0.000000091 0.000000889 -0.000000863 29 6 -0.000000087 0.000003425 -0.000000132 30 6 -0.000000155 0.000002622 -0.000000197 31 6 -0.000000216 0.000004022 0.000000038 32 1 0.000000608 -0.000001836 -0.000002320 33 1 -0.000000229 -0.000001625 0.000001606 34 1 0.000000030 -0.000003167 0.000000818 35 1 0.000000387 0.000002199 -0.000002578 36 1 0.000000560 0.000001319 -0.000003213 37 1 0.000000906 0.000000709 -0.000004433 38 1 -0.000000452 0.000001406 0.000001886 39 1 -0.000000261 0.000002613 0.000000451 40 1 0.000000465 -0.000002881 -0.000000999 41 1 -0.000000243 0.000002785 0.000000261 42 1 -0.000000422 -0.000004203 0.000003064 43 1 0.000000610 -0.000003428 -0.000001639 44 1 -0.000001373 0.000000439 0.000006245 45 1 0.000000383 -0.000001663 -0.000001266 46 1 -0.000000092 0.000002862 -0.000000559 47 1 0.000000128 0.000000312 -0.000000718 48 1 -0.000000337 0.000004843 0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006245 RMS 0.000001820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000052 Search for a local minimum. Step number 194 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= 3.14D-11 DEPred=-1.66D-11 R=-1.89D+00 Trust test=-1.89D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-3.28714690D-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= 1.41320464D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002430 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 -0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 -0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 -0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 -0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 -0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 -0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 -0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 -0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 -0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 0.00000 0.00000 0.00000 0.00000 1.86440 A3 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A4 1.91285 -0.00000 0.00000 -0.00000 -0.00000 1.91285 A5 2.26836 0.00000 0.00000 0.00000 0.00000 2.26836 A6 1.95327 -0.00000 0.00000 -0.00000 -0.00000 1.95327 A7 1.79047 0.00000 0.00000 0.00000 0.00000 1.79047 A8 1.79172 0.00000 0.00000 0.00000 0.00000 1.79172 A9 1.87203 0.00000 0.00000 0.00000 0.00000 1.87204 A10 1.89699 -0.00000 0.00000 -0.00000 -0.00000 1.89699 A11 1.92939 -0.00000 0.00000 -0.00000 -0.00000 1.92939 A12 1.92145 0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91219 -0.00000 0.00000 0.00000 0.00000 1.91219 A14 1.93088 -0.00000 0.00000 -0.00000 -0.00000 1.93088 A15 1.93906 -0.00000 0.00000 -0.00000 -0.00000 1.93906 A16 1.94826 0.00000 0.00000 -0.00000 -0.00000 1.94826 A17 1.85396 0.00000 0.00000 0.00000 0.00000 1.85396 A18 1.92373 0.00000 0.00000 0.00000 0.00000 1.92373 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.88394 -0.00000 0.00000 -0.00000 -0.00000 1.88394 A21 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A22 1.90162 0.00000 0.00000 -0.00000 -0.00000 1.90162 A23 1.88101 0.00000 0.00000 0.00000 0.00000 1.88101 A24 1.89125 0.00000 0.00000 -0.00000 -0.00000 1.89125 A25 1.95427 0.00000 0.00000 0.00000 0.00000 1.95427 A26 1.90673 -0.00000 0.00000 0.00000 0.00000 1.90673 A27 2.13819 -0.00000 0.00000 -0.00000 -0.00000 2.13819 A28 2.11118 0.00000 0.00000 0.00000 0.00000 2.11118 A29 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 A30 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A31 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 A32 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A33 1.90154 -0.00000 0.00000 -0.00000 -0.00000 1.90154 A34 1.89801 -0.00000 0.00000 -0.00000 -0.00000 1.89801 A35 1.89487 -0.00000 0.00000 -0.00000 -0.00000 1.89487 A36 1.98688 0.00000 0.00000 0.00000 0.00000 1.98688 A37 2.11701 -0.00000 0.00000 -0.00000 -0.00000 2.11701 A38 2.17928 0.00000 0.00000 0.00000 0.00000 2.17928 A39 2.07532 -0.00000 0.00000 -0.00000 -0.00000 2.07532 A40 2.04815 0.00000 0.00000 -0.00000 -0.00000 2.04815 A41 2.15969 0.00000 0.00000 0.00000 0.00000 2.15969 A42 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A43 2.06007 0.00000 0.00000 0.00000 0.00000 2.06007 A44 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A45 2.00006 -0.00000 0.00000 0.00000 0.00000 2.00006 A46 2.07577 -0.00000 0.00000 -0.00000 -0.00000 2.07577 A47 2.20735 0.00000 0.00000 0.00000 0.00000 2.20735 A48 2.04396 -0.00000 0.00000 -0.00000 -0.00000 2.04396 A49 2.11342 -0.00000 0.00000 -0.00000 -0.00000 2.11342 A50 2.12580 0.00000 0.00000 0.00000 0.00000 2.12580 A51 2.06677 0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12228 0.00000 0.00000 0.00000 0.00000 2.12228 A53 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A54 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A55 2.14138 0.00000 0.00000 0.00000 0.00000 2.14138 A56 2.21589 -0.00000 0.00000 -0.00000 -0.00000 2.21589 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10740 -0.00000 0.00000 0.00000 0.00000 2.10740 A59 2.25156 -0.00000 0.00000 -0.00000 -0.00000 2.25156 A60 2.06724 0.00000 0.00000 0.00000 0.00000 2.06724 A61 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A62 2.13285 0.00000 0.00000 0.00000 0.00000 2.13285 A63 2.12396 0.00000 0.00000 0.00000 0.00000 2.12396 A64 2.08456 0.00000 0.00000 -0.00000 -0.00000 2.08456 A65 2.07466 -0.00000 0.00000 0.00000 0.00000 2.07466 A66 2.00363 -0.00000 0.00000 -0.00000 -0.00000 2.00363 A67 2.12317 0.00000 0.00000 0.00000 0.00000 2.12317 A68 2.15637 0.00000 0.00000 -0.00000 -0.00000 2.15637 A69 2.10857 0.00000 0.00000 -0.00000 -0.00000 2.10857 A70 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A71 2.07486 0.00000 0.00000 0.00000 0.00000 2.07486 A72 2.10908 0.00000 0.00000 -0.00000 -0.00000 2.10908 A73 2.07370 -0.00000 0.00000 -0.00000 -0.00000 2.07370 A74 2.10040 -0.00000 0.00000 0.00000 0.00000 2.10040 A75 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A76 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A77 2.09308 -0.00000 0.00000 -0.00000 -0.00000 2.09308 A78 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A79 2.10072 -0.00000 0.00000 -0.00000 -0.00000 2.10072 A80 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A81 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A82 2.09419 0.00000 0.00000 0.00000 0.00000 2.09419 A83 2.09518 0.00000 0.00000 0.00000 0.00000 2.09518 A84 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 A85 3.14202 0.00000 0.00000 0.00000 0.00000 3.14203 D1 0.00568 -0.00000 0.00000 -0.00000 -0.00000 0.00568 D2 -3.13061 -0.00000 0.00000 -0.00000 -0.00000 -3.13061 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00497 D4 3.13808 0.00000 0.00000 -0.00000 -0.00000 3.13808 D5 -2.89022 0.00000 0.00000 0.00000 0.00000 -2.89022 D6 -0.81325 0.00000 0.00000 0.00000 0.00000 -0.81325 D7 1.30911 -0.00000 0.00000 0.00000 0.00000 1.30911 D8 3.02681 -0.00000 0.00000 0.00000 0.00000 3.02681 D9 0.01442 -0.00000 0.00000 -0.00000 -0.00000 0.01442 D10 -1.01124 -0.00000 0.00000 -0.00000 -0.00000 -1.01124 D11 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0.00000 0.00714 D103 0.00222 -0.00000 0.00000 0.00000 0.00000 0.00222 D104 -3.13415 0.00000 0.00000 0.00000 0.00000 -3.13415 D105 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D106 0.00050 0.00000 0.00000 -0.00000 -0.00000 0.00050 D107 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D108 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D109 -0.00167 0.00000 0.00000 -0.00000 -0.00000 -0.00167 D110 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D111 3.13478 0.00000 0.00000 -0.00000 -0.00000 3.13478 D112 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D113 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D114 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D115 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D120 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D124 -0.00141 0.00000 0.00000 -0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-7.918895D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747131 -1.563769 2.599360 2 9 0 -3.557643 -0.956609 1.729435 3 9 0 -6.923128 -0.957281 -1.513402 4 8 0 -0.782901 0.324080 -1.209763 5 7 0 -2.191442 1.985877 0.816331 6 7 0 1.565465 -1.040962 0.233176 7 7 0 -1.983722 2.729468 -0.291377 8 7 0 -3.807498 3.454277 0.812040 9 7 0 8.668223 0.759174 -1.745511 10 6 0 -1.504156 -0.181156 -0.113048 11 6 0 -0.862872 -1.542497 0.272667 12 6 0 -1.381598 0.814058 1.060319 13 6 0 -2.968660 -0.393867 -0.487142 14 6 0 -0.774671 -2.470221 -0.935750 15 6 0 0.493708 -1.360423 0.886720 16 6 0 -3.929640 -0.773777 0.442633 17 6 0 -3.407231 -0.212320 -1.795937 18 6 0 2.658687 -0.932243 1.061404 19 6 0 -5.260512 -0.969851 0.133252 20 6 0 -4.733908 -0.398514 -2.159672 21 6 0 -3.287262 2.421199 1.450449 22 6 0 2.399404 -1.179312 2.382297 23 6 0 -5.637023 -0.774501 -1.183373 24 6 0 3.956219 -0.572928 0.480107 25 6 0 -2.977913 3.597056 -0.246100 26 6 0 5.120900 -0.526562 1.254020 27 6 0 4.038261 -0.268003 -0.882527 28 6 0 6.333170 -0.183629 0.688072 29 6 0 5.245814 0.075543 -1.460226 30 6 0 6.401970 0.119888 -0.675902 31 6 0 7.652154 0.472734 -1.265725 32 1 0 -1.515928 -1.984383 1.025810 33 1 0 -0.339405 1.116159 1.146253 34 1 0 -1.705984 0.376738 1.999345 35 1 0 -0.102079 -2.047201 -1.677533 36 1 0 -1.756508 -2.606827 -1.385819 37 1 0 -0.393719 -3.443811 -0.632905 38 1 0 -1.027705 1.259991 -1.300217 39 1 0 -2.679604 0.076280 -2.539473 40 1 0 -5.971673 -1.260260 0.890822 41 1 0 -5.066794 -0.256806 -3.176838 42 1 0 -3.654541 1.967375 2.355613 43 1 0 3.074142 -1.158209 3.220551 44 1 0 -3.100045 4.356488 -1.000036 45 1 0 5.085406 -0.764457 2.307525 46 1 0 3.139011 -0.303869 -1.478809 47 1 0 7.227494 -0.151462 1.293063 48 1 0 5.300207 0.310135 -2.513400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433563 0.000000 3 F 8.724420 4.673594 0.000000 4 O 4.518228 4.240075 6.279847 0.000000 5 N 4.941092 3.370235 6.039759 2.974999 0.000000 6 N 2.557699 5.337803 8.666819 3.075749 4.859648 7 N 5.851991 4.488660 6.283566 2.841003 1.350219 8 N 7.008561 4.512200 5.880193 4.799376 2.183541 9 N 9.328326 12.825402 15.687266 9.476290 11.224979 10 C 3.786432 2.865812 5.650541 1.406505 2.456042 11 C 2.829498 3.118850 6.345016 2.384974 3.809212 12 C 3.543190 2.884119 6.361622 2.398289 1.445177 13 C 4.970137 2.361524 4.124132 2.411467 2.822462 14 C 3.954053 4.139947 6.358160 2.807715 4.993380 15 C 1.743190 4.157725 7.805931 2.976998 4.291004 16 C 5.210349 1.351913 3.580603 3.719902 3.282785 17 C 6.197077 3.606222 3.605042 2.741977 3.624108 18 C 2.533413 6.252169 9.921766 4.310576 5.665619 19 C 6.521211 2.334039 2.340068 4.850459 4.315335 20 C 7.351733 4.101246 2.350015 4.127339 4.583236 21 C 5.785870 3.400077 5.780836 4.212655 1.338818 22 C 1.710243 5.996852 10.106205 5.028930 5.791938 23 C 7.462535 3.583495 1.340296 4.976955 4.846703 24 C 3.971303 7.626674 11.067159 5.110728 6.667404 25 C 6.971851 4.997468 6.157334 4.056982 2.084033 26 C 4.692078 8.702187 12.365385 6.453578 7.744306 27 C 4.963274 8.061903 11.001144 4.868392 6.839247 28 C 6.063138 9.975475 13.460106 7.382276 8.797285 29 C 6.277398 9.420197 12.212809 6.039031 8.009049 30 C 6.748278 10.302348 13.394773 7.207570 8.919384 31 C 8.171020 11.690746 14.647359 8.436550 10.174525 32 H 2.788263 2.391653 6.061381 3.296075 4.032762 33 H 3.236371 3.872147 7.397184 2.524854 2.072510 34 H 3.184863 2.297673 6.429432 3.339645 2.055364 35 H 4.387103 4.973704 6.909527 2.511035 5.181748 36 H 4.820563 3.958802 5.425057 3.093399 5.111904 37 H 3.909429 4.666609 7.042108 3.831609 5.900306 38 H 5.131312 4.526886 6.302203 0.971618 2.522097 39 H 6.390609 4.478994 4.486488 2.329596 3.891823 40 H 6.939275 2.573523 2.603335 5.817727 4.983282 41 H 8.299056 5.180616 2.589143 4.749585 5.407650 42 H 5.648283 2.991851 5.848637 4.864015 2.123768 43 H 2.442404 6.800341 11.063277 6.058188 6.587255 44 H 7.925015 5.990693 6.566251 4.655477 3.121626 45 H 4.420939 8.664491 12.603236 6.927716 7.920892 46 H 4.892842 7.454131 10.083391 3.980966 6.238937 47 H 6.759891 10.823948 14.448726 8.405754 9.670152 48 H 7.098051 9.902918 12.329487 6.221243 8.367797 6 7 8 9 10 6 N 0.000000 7 N 5.204616 0.000000 8 N 7.029295 2.251451 0.000000 9 N 7.589786 10.929799 13.017229 0.000000 10 C 3.206511 2.955253 4.401993 10.345359 0.000000 11 C 2.479903 4.452431 5.824903 10.010619 1.553470 12 C 3.579169 2.420420 3.594076 10.434299 1.543458 13 C 4.636365 3.280800 4.147256 11.761379 1.526422 14 C 2.980840 5.377155 6.881314 10.012639 2.539450 15 C 1.295314 4.924712 6.456569 8.845565 2.526196 16 C 5.505583 4.074076 4.245918 12.878045 2.557919 17 C 5.434304 3.597804 4.517265 12.114575 2.540626 18 C 1.375832 6.065485 7.817627 6.845011 4.390072 19 C 6.827079 4.960103 4.705837 14.160824 3.846155 20 C 6.769089 4.564901 4.953110 13.458413 3.829779 21 C 6.084183 2.197318 1.321159 12.486397 3.520830 22 C 2.309396 6.452820 7.903258 7.752071 4.739287 23 C 7.345302 5.140045 5.021095 14.398202 4.310248 24 C 2.448619 6.839877 8.752363 5.378740 5.506453 25 C 6.510238 1.320293 1.352130 12.080327 4.057653 26 C 3.734681 7.966532 9.785638 4.820146 6.773445 27 C 2.820812 6.752672 8.847760 4.820413 5.596252 28 C 4.865486 8.866575 10.774176 3.501953 7.878165 29 C 4.202280 7.789462 9.926806 3.501660 6.887879 30 C 5.056261 8.790768 10.842756 2.586243 7.931852 31 C 6.448702 9.944461 12.022077 1.159586 9.251716 32 H 3.318629 4.916727 5.905591 10.905240 2.132783 33 H 3.019174 2.715386 4.195969 9.467159 2.150700 34 H 3.978895 3.295434 3.911176 11.036049 2.194125 35 H 2.728375 5.317760 7.084797 9.208614 2.809903 36 H 4.013550 5.452107 6.765657 10.960582 2.750909 37 H 3.219034 6.383896 7.831051 10.050958 3.485432 38 H 3.790807 2.022645 4.123562 9.719060 1.926988 39 H 5.191958 3.546491 4.890363 11.396047 2.708411 40 H 7.568953 5.763616 5.188132 15.011826 4.704351 41 H 7.498664 5.171949 5.591878 13.846718 4.699459 42 H 6.387746 3.221642 2.148695 13.043369 3.915946 43 H 3.348770 7.282147 8.627451 7.722168 5.747028 44 H 7.240185 2.096561 2.144317 12.328363 4.891199 45 H 4.095041 8.302673 9.955799 5.620065 7.044271 46 H 2.439312 6.070710 8.223480 5.636788 4.841421 47 H 5.828648 9.780425 11.619112 3.483948 8.844193 48 H 4.828813 7.990380 10.192863 3.483507 7.232041 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053864 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166210 3.065171 1.390071 3.838188 4.484124 17 C 3.538680 3.648950 1.392209 3.573292 4.871562 18 C 3.660040 4.401531 5.861304 4.259336 2.213818 19 C 4.436959 4.368954 2.443201 4.849397 5.816469 20 C 4.712737 4.803816 2.431764 4.633089 6.126478 21 C 4.793300 2.523224 3.432254 5.994419 5.377192 22 C 3.901908 4.474050 6.137321 4.769762 2.429245 23 C 5.049990 5.066193 2.783843 5.155508 6.497265 24 C 4.920034 5.545509 6.994397 5.290150 3.574139 25 C 5.581892 3.464106 3.998206 6.491667 6.157275 26 C 6.148227 6.642083 8.275882 6.582602 4.716051 27 C 5.194219 5.858360 7.019196 5.293100 4.109437 28 C 7.334991 7.787913 9.378132 7.641118 5.960169 29 C 6.552634 7.128895 8.285217 6.557608 5.491144 30 C 7.512738 8.005016 9.386601 7.634157 6.288137 31 C 8.884451 9.334649 10.684516 8.932035 7.696547 32 H 1.090399 2.801875 2.632336 2.152491 2.108865 33 H 2.847037 1.088493 3.444000 4.169690 2.625813 34 H 2.715827 1.085470 2.893234 4.193722 3.015677 35 H 2.153325 4.161707 3.516792 1.086999 2.720664 36 H 2.163783 4.222156 2.678455 1.088682 3.432408 37 H 2.157582 4.687468 3.994211 1.088447 2.727139 38 H 3.217930 2.428215 2.676498 3.756507 3.736839 39 H 3.718748 3.897132 2.125242 3.561653 4.885982 40 H 5.153797 5.039872 3.415774 5.639965 6.466158 41 H 5.587938 5.716723 3.414003 5.323909 6.974930 42 H 4.944824 2.859055 3.758611 6.230488 5.517233 43 H 4.933333 5.330109 7.130685 5.814600 3.485154 44 H 6.436050 4.443753 4.779769 7.212174 7.011276 45 H 6.334667 6.772694 8.533199 6.911509 4.843300 46 H 4.540587 5.304040 6.188307 4.506095 3.702656 47 H 8.272255 8.666191 10.353233 8.624320 6.853508 48 H 7.012699 7.594203 8.542570 6.864656 6.119968 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619218 6.743742 0.000000 19 C 1.380356 2.780337 7.973494 0.000000 20 C 2.749484 1.388180 8.081501 2.420999 0.000000 21 C 3.411190 4.181966 6.837488 4.138592 4.803805 22 C 6.632009 7.218706 1.368586 7.986012 8.492542 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888505 7.715622 1.466493 9.231793 9.083896 25 C 4.525961 4.134930 7.348155 5.119649 4.765486 26 C 9.090200 9.062561 2.502832 10.451141 10.430097 27 C 8.093164 7.501518 2.474532 9.380383 8.865612 28 C 10.282693 10.052190 3.768504 11.633548 11.429612 29 C 9.409100 8.664338 3.750663 10.677776 10.015428 30 C 10.430337 9.878526 4.258800 11.741199 11.246248 31 C 11.773284 11.093260 5.685437 13.068096 12.448805 32 H 2.762546 3.831382 4.305309 3.980935 4.797673 33 H 4.117854 4.453413 3.632039 5.440119 5.703948 34 H 2.948166 4.200642 4.652260 4.234415 5.202572 35 H 4.557074 3.782174 4.045582 5.572168 4.940087 36 H 3.380208 2.937133 5.318560 4.155155 3.786872 37 H 4.559451 4.569074 4.300679 5.512998 5.517435 38 H 3.949046 2.841757 4.896186 4.994365 4.150330 39 H 3.343374 1.079620 6.517729 3.859915 2.142392 40 H 2.146494 3.859172 8.638276 1.078888 3.402966 41 H 3.828962 2.159402 8.837532 3.391557 1.079593 42 H 3.353966 4.695487 7.066797 4.018125 5.210592 43 H 7.544374 8.250337 2.210335 8.890070 9.512601 44 H 5.393436 4.647777 8.085989 5.858485 5.159875 45 H 9.205920 9.448182 2.733118 10.573915 10.793919 46 H 7.340202 6.554558 2.660497 8.578709 7.902872 47 H 11.206790 11.074430 4.640827 12.568421 12.452210 48 H 9.752080 8.752553 4.615230 10.962295 10.065325 21 22 23 24 25 21 C 0.000000 22 C 6.794865 0.000000 23 C 4.761396 8.801252 0.000000 24 C 7.897746 2.531739 9.738486 0.000000 25 C 2.087251 7.657526 5.201909 8.123936 0.000000 26 C 8.912074 3.017553 11.033371 1.399133 9.211154 27 C 8.144807 3.765025 9.693203 1.398743 8.035572 28 C 9.995952 4.397305 12.130002 2.417581 10.092696 29 C 9.315982 4.943853 10.919495 2.418359 9.028003 30 C 10.183252 5.202022 12.082832 2.792498 10.012873 31 C 11.438748 6.605202 13.347832 4.219155 11.126516 32 H 4.767294 4.221140 4.829878 5.677535 5.908266 33 H 3.238136 3.781279 6.088227 4.663599 3.880105 34 H 2.642262 4.407058 5.187303 5.938897 4.126775 35 H 6.316349 4.846944 5.700839 4.826870 6.494386 36 H 5.972325 5.788618 4.296138 6.344578 6.424869 37 H 6.863767 4.692647 5.909355 5.329421 7.510092 38 H 3.744352 5.590723 5.039705 5.600772 3.221234 39 H 4.667695 7.183081 3.362910 7.319391 4.212412 40 H 4.590467 8.503292 2.156441 9.960128 5.817964 41 H 5.634734 9.354096 2.137071 9.741045 5.273035 42 H 1.077113 6.822947 4.896176 8.239802 3.143660 43 H 7.510851 1.076284 9.768633 2.937797 8.441421 44 H 3.128142 8.504658 5.726859 8.733890 1.077067 45 H 8.999142 2.718879 11.276390 2.156665 9.516350 46 H 7.569910 4.027599 8.793608 2.139527 7.358909 47 H 10.826054 5.055032 13.115514 3.397023 10.980471 48 H 9.690888 5.882257 11.071062 3.398115 9.190852 26 27 28 29 30 26 C 0.000000 27 C 2.409107 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446643 1.426657 32 H 6.798883 6.118556 8.060094 7.492985 8.367610 33 H 5.703076 5.019543 6.813416 6.250703 7.054002 34 H 6.926601 6.458888 8.164646 7.770897 8.541770 35 H 6.179471 4.576024 7.105027 5.757884 6.928362 36 H 7.654736 6.269190 8.695734 7.498877 8.631322 37 H 6.517810 5.458069 7.591100 6.698854 7.673538 38 H 6.893565 5.307848 7.760143 6.386357 7.542525 39 H 8.694934 6.927749 9.576779 7.998564 9.270911 40 H 11.122742 10.214114 12.353517 11.538796 12.548565 41 H 11.112803 9.389676 12.037527 10.459785 11.744323 42 H 9.189211 8.640699 10.351902 9.866913 10.664742 43 H 2.907824 4.307812 4.240816 5.305467 5.281129 44 H 9.823894 8.506183 10.604146 9.391040 10.408753 45 H 1.080614 3.394026 2.125301 3.863583 3.378793 46 H 3.383169 1.079579 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764338 0.000000 33 H 8.372374 3.318445 0.000000 34 H 9.911844 2.561012 1.772583 0.000000 35 H 8.163810 3.051389 4.246991 4.686941 0.000000 36 H 9.900557 2.502252 4.720190 4.512598 1.770709 37 H 8.970834 2.478027 4.895067 4.821553 1.768282 38 H 8.715556 4.021782 2.545518 3.482429 3.454949 39 H 10.417525 4.279219 4.488035 4.651783 3.449021 40 H 13.901893 4.516219 6.118419 4.701562 6.455064 41 H 12.882400 5.766751 6.551515 6.203974 5.486513 42 H 11.966177 4.685983 3.630048 2.540458 6.708433 43 H 6.613989 5.154435 4.596495 5.166915 5.905075 44 H 11.435206 6.842523 4.767328 5.174757 7.103100 45 H 4.570224 6.834371 5.857803 6.893496 6.666042 46 H 4.584428 5.546684 4.583318 6.002896 3.685561 47 H 2.667837 8.937475 7.673746 8.976907 8.132706 48 H 2.667356 8.015642 6.771112 8.334028 5.953184 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935831 4.793016 0.000000 39 H 3.063019 4.609915 2.380273 0.000000 40 H 4.976339 6.180874 5.966166 4.938723 0.000000 41 H 4.437155 6.202115 4.704957 2.493162 4.286208 42 H 6.206784 6.988929 4.556946 5.337473 4.234660 43 H 6.830250 5.665612 6.565835 8.234527 9.341564 44 H 7.102230 8.264602 3.738047 4.568021 6.585548 45 H 7.990426 6.770958 7.381350 9.192150 11.158489 46 H 5.410949 4.801559 4.454108 5.926702 9.462261 47 H 9.691105 8.522429 8.767304 10.625008 13.251763 48 H 7.718635 7.074543 6.512796 7.983279 11.878979 41 42 43 44 45 41 H 0.000000 42 H 6.127761 0.000000 43 H 10.392976 7.469442 0.000000 44 H 5.467088 4.156406 9.292246 0.000000 45 H 11.550027 9.157068 2.243623 10.206158 0.000000 46 H 8.379782 8.124881 4.776829 7.802177 4.282163 47 H 13.082073 11.137197 4.688185 11.499477 2.448149 48 H 10.403667 10.326725 6.323733 9.446030 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901096 0.0620183 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3314550787 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2916395980 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2943. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1457 486. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2943. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1457 486. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000736 -0.000003333 -0.000002038 2 9 0.000000374 -0.000003290 -0.000000864 3 9 0.000000182 0.000000052 -0.000000485 4 8 -0.000000160 0.000001227 0.000000672 5 7 -0.000000380 -0.000001533 0.000003104 6 7 0.000000349 0.000000148 -0.000001464 7 7 -0.000000840 -0.000000342 0.000003748 8 7 -0.000000948 -0.000002250 0.000005137 9 7 -0.000000457 0.000004810 0.000000400 10 6 0.000000065 -0.000000218 -0.000000070 11 6 0.000000388 -0.000000613 -0.000001861 12 6 -0.000000185 -0.000001735 0.000001358 13 6 -0.000000003 -0.000000230 -0.000000146 14 6 0.000000594 0.000000982 -0.000003150 15 6 0.000000333 -0.000001026 -0.000001650 16 6 0.000000113 -0.000001805 -0.000000490 17 6 -0.000000150 0.000001422 0.000000125 18 6 0.000000278 -0.000000762 -0.000001266 19 6 0.000000430 -0.000001659 -0.000000597 20 6 -0.000000115 0.000001528 0.000000042 21 6 -0.000000793 -0.000002866 0.000003560 22 6 0.000000546 -0.000002383 -0.000001645 23 6 -0.000000032 -0.000000020 -0.000000534 24 6 0.000000295 0.000000493 -0.000000886 25 6 -0.000001032 -0.000000451 0.000005371 26 6 0.000000161 -0.000000238 -0.000000974 27 6 -0.000000053 0.000002286 -0.000000637 28 6 0.000000045 0.000000833 -0.000000339 29 6 -0.000000417 0.000003394 -0.000000423 30 6 -0.000000236 0.000002726 -0.000000264 31 6 0.000000097 0.000003849 -0.000000090 32 1 0.000000630 -0.000001780 -0.000002409 33 1 -0.000000234 -0.000001626 0.000001673 34 1 0.000000046 -0.000003149 0.000000781 35 1 0.000000417 0.000002200 -0.000002589 36 1 0.000000601 0.000001355 -0.000003166 37 1 0.000000884 0.000000738 -0.000004406 38 1 -0.000000536 0.000001461 0.000001914 39 1 -0.000000280 0.000002620 0.000000483 40 1 0.000000373 -0.000002891 -0.000001030 41 1 -0.000000228 0.000002790 0.000000230 42 1 -0.000000326 -0.000004159 0.000003053 43 1 0.000000555 -0.000003425 -0.000001727 44 1 -0.000001328 0.000000439 0.000006185 45 1 0.000000409 -0.000001579 -0.000001408 46 1 -0.000000040 0.000002821 -0.000000556 47 1 0.000000173 0.000000364 -0.000000703 48 1 -0.000000305 0.000004822 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006185 RMS 0.000001817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000341 RMS 0.000000066 Search for a local minimum. Step number 195 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= -1.36D-11 DEPred=-7.92D-12 R= 1.72D+00 Trust test= 1.72D+00 RLast= 8.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-8.35833243D-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: 0.24320 0.75680 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001883 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 -0.00000 0.00000 -0.00000 3.29415 R2 3.23189 -0.00000 -0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 -0.00000 0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 -0.00000 0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 -0.00000 0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 -0.00000 0.00000 1.83609 R7 2.55154 -0.00000 -0.00000 0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 -0.00000 0.00000 -0.00000 2.73099 R9 2.53000 0.00000 0.00000 -0.00000 0.00000 2.53000 R10 2.44779 0.00000 0.00000 -0.00000 0.00000 2.44779 R11 2.59995 0.00000 0.00000 -0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 -0.00000 0.00000 2.49499 R13 2.49663 -0.00000 -0.00000 0.00000 -0.00000 2.49663 R14 2.55516 0.00000 0.00000 -0.00000 0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 0.00000 2.19130 R16 2.93563 -0.00000 0.00000 -0.00000 0.00000 2.93563 R17 2.91671 0.00000 0.00000 -0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 -0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 -0.00000 0.00000 2.88375 R20 2.83492 0.00000 0.00000 -0.00000 0.00000 2.83492 R21 2.06056 -0.00000 -0.00000 0.00000 -0.00000 2.06056 R22 2.05695 0.00000 -0.00000 0.00000 0.00000 2.05695 R23 2.05124 -0.00000 -0.00000 0.00000 -0.00000 2.05124 R24 2.62685 0.00000 0.00000 -0.00000 0.00000 2.62685 R25 2.63089 0.00000 -0.00000 0.00000 -0.00000 2.63089 R26 2.05413 0.00000 -0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 -0.00000 -0.00000 0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 -0.00000 0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 -0.00000 0.00000 -0.00000 2.60849 R30 2.62328 -0.00000 0.00000 -0.00000 0.00000 2.62328 R31 2.04019 -0.00000 -0.00000 0.00000 -0.00000 2.04019 R32 2.58625 -0.00000 -0.00000 0.00000 -0.00000 2.58625 R33 2.77127 0.00000 0.00000 -0.00000 0.00000 2.77127 R34 2.61399 0.00000 0.00000 -0.00000 0.00000 2.61399 R35 2.03880 0.00000 0.00000 -0.00000 0.00000 2.03880 R36 2.61175 -0.00000 -0.00000 0.00000 -0.00000 2.61175 R37 2.04014 0.00000 0.00000 -0.00000 0.00000 2.04014 R38 2.03545 -0.00000 -0.00000 0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 -0.00000 0.00000 -0.00000 2.03388 R40 2.64398 -0.00000 0.00000 -0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 -0.00000 0.00000 2.64324 R42 2.03536 0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 -0.00000 -0.00000 0.00000 -0.00000 2.60994 R44 2.04206 -0.00000 -0.00000 0.00000 -0.00000 2.04206 R45 2.61161 0.00000 -0.00000 0.00000 -0.00000 2.61161 R46 2.04011 -0.00000 -0.00000 0.00000 -0.00000 2.04011 R47 2.64378 0.00000 0.00000 -0.00000 0.00000 2.64378 R48 2.04131 0.00000 -0.00000 0.00000 0.00000 2.04131 R49 2.64145 0.00000 0.00000 -0.00000 0.00000 2.64145 R50 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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 0.000019 0.000004 NO Predicted change in Energy=-2.462418D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747130 -1.563771 2.599354 2 9 0 -3.557642 -0.956616 1.729433 3 9 0 -6.923130 -0.957278 -1.513401 4 8 0 -0.782902 0.324085 -1.209762 5 7 0 -2.191444 1.985876 0.816339 6 7 0 1.565466 -1.040962 0.233172 7 7 0 -1.983726 2.729470 -0.291367 8 7 0 -3.807501 3.454273 0.812054 9 7 0 8.668229 0.759164 -1.745508 10 6 0 -1.504157 -0.181155 -0.113049 11 6 0 -0.862871 -1.542496 0.272661 12 6 0 -1.381599 0.814056 1.060321 13 6 0 -2.968661 -0.393865 -0.487143 14 6 0 -0.774669 -2.470215 -0.935760 15 6 0 0.493708 -1.360424 0.886714 16 6 0 -3.929640 -0.773780 0.442632 17 6 0 -3.407234 -0.212313 -1.795936 18 6 0 2.658687 -0.932242 1.061400 19 6 0 -5.260512 -0.969853 0.133251 20 6 0 -4.733911 -0.398507 -2.159671 21 6 0 -3.287264 2.421194 1.450459 22 6 0 2.399403 -1.179312 2.382292 23 6 0 -5.637025 -0.774498 -1.183373 24 6 0 3.956221 -0.572928 0.480105 25 6 0 -2.977918 3.597057 -0.246086 26 6 0 5.120894 -0.526528 1.254027 27 6 0 4.038271 -0.268038 -0.882537 28 6 0 6.333165 -0.183598 0.688080 29 6 0 5.245825 0.075505 -1.460234 30 6 0 6.401974 0.119883 -0.675902 31 6 0 7.652160 0.472725 -1.265723 32 1 0 -1.515928 -1.984385 1.025802 33 1 0 -0.339406 1.116158 1.146255 34 1 0 -1.705984 0.376732 1.999346 35 1 0 -0.102077 -2.047193 -1.677540 36 1 0 -1.756506 -2.606818 -1.385830 37 1 0 -0.393719 -3.443807 -0.632918 38 1 0 -1.027708 1.259997 -1.300214 39 1 0 -2.679607 0.076291 -2.539472 40 1 0 -5.971672 -1.260266 0.890820 41 1 0 -5.066798 -0.256794 -3.176836 42 1 0 -3.654541 1.967367 2.355622 43 1 0 3.074140 -1.158211 3.220548 44 1 0 -3.100051 4.356492 -1.000020 45 1 0 5.085393 -0.764393 2.307538 46 1 0 3.139026 -0.303930 -1.478826 47 1 0 7.227483 -0.151404 1.293079 48 1 0 5.300225 0.310069 -2.513414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433560 0.000000 3 F 8.724418 4.673594 0.000000 4 O 4.518226 4.240075 6.279847 0.000000 5 N 4.941088 3.370236 6.039759 2.975000 0.000000 6 N 2.557699 5.337803 8.666821 3.075751 4.859650 7 N 5.851988 4.488660 6.283565 2.841004 1.350219 8 N 7.008557 4.512200 5.880193 4.799377 2.183541 9 N 9.328326 12.825406 15.687273 9.476297 11.224989 10 C 3.786430 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118850 6.345016 2.384973 3.809212 12 C 3.543186 2.884120 6.361622 2.398289 1.445177 13 C 4.970135 2.361524 4.124132 2.411467 2.822463 14 C 3.954054 4.139948 6.358161 2.807714 4.993380 15 C 1.743189 4.157724 7.805931 2.976998 4.291004 16 C 5.210347 1.351913 3.580603 3.719902 3.282786 17 C 6.197076 3.606222 3.605042 2.741977 3.624108 18 C 2.533413 6.252168 9.921766 4.310577 5.665619 19 C 6.521209 2.334039 2.340068 4.850459 4.315336 20 C 7.351732 4.101246 2.350015 4.127340 4.583236 21 C 5.785865 3.400078 5.780836 4.212656 1.338818 22 C 1.710243 5.996849 10.106204 5.028929 5.791934 23 C 7.462534 3.583495 1.340296 4.976956 4.846704 24 C 3.971303 7.626674 11.067161 5.110731 6.667406 25 C 6.971847 4.997468 6.157333 4.056983 2.084033 26 C 4.692077 8.702181 12.365384 6.453573 7.744290 27 C 4.963275 8.061911 11.001152 4.868408 6.839273 28 C 6.063137 9.975471 13.460106 7.382274 8.797274 29 C 6.277399 9.420206 12.212818 6.039047 8.009074 30 C 6.748278 10.302351 13.394778 7.207576 8.919392 31 C 8.171020 11.690749 14.647366 8.436557 10.174534 32 H 2.788264 2.391653 6.061381 3.296075 4.032762 33 H 3.236367 3.872147 7.397184 2.524854 2.072510 34 H 3.184859 2.297674 6.429431 3.339645 2.055364 35 H 4.387103 4.973706 6.909531 2.511035 5.181749 36 H 4.820564 3.958803 5.425058 3.093396 5.111904 37 H 3.909432 4.666608 7.042108 3.831608 5.900306 38 H 5.131311 4.526886 6.302203 0.971618 2.522098 39 H 6.390608 4.478994 4.486488 2.329597 3.891823 40 H 6.939273 2.573523 2.603335 5.817727 4.983283 41 H 8.299055 5.180616 2.589144 4.749585 5.407650 42 H 5.648278 2.991852 5.848638 4.864016 2.123768 43 H 2.442404 6.800338 11.063275 6.058187 6.587251 44 H 7.925011 5.990694 6.566250 4.655478 3.121625 45 H 4.420938 8.664480 12.603230 6.927704 7.920859 46 H 4.892844 7.454145 10.083405 3.980995 6.238982 47 H 6.759890 10.823940 14.448724 8.405747 9.670131 48 H 7.098052 9.902931 12.329501 6.221265 8.367836 6 7 8 9 10 6 N 0.000000 7 N 5.204619 0.000000 8 N 7.029297 2.251451 0.000000 9 N 7.589787 10.929812 13.017242 0.000000 10 C 3.206513 2.955253 4.401993 10.345365 0.000000 11 C 2.479903 4.452430 5.824903 10.010621 1.553470 12 C 3.579170 2.420420 3.594076 10.434306 1.543458 13 C 4.636367 3.280800 4.147256 11.761385 1.526422 14 C 2.980839 5.377154 6.881314 10.012638 2.539450 15 C 1.295314 4.924712 6.456569 8.845566 2.526196 16 C 5.505584 4.074076 4.245918 12.878050 2.557920 17 C 5.434306 3.597803 4.517264 12.114583 2.540626 18 C 1.375832 6.065486 7.817627 6.845012 4.390073 19 C 6.827080 4.960103 4.705837 14.160829 3.846155 20 C 6.769091 4.564900 4.953109 13.458421 3.829779 21 C 6.084185 2.197318 1.321159 12.486408 3.520830 22 C 2.309396 6.452818 7.903254 7.752071 4.739286 23 C 7.345303 5.140044 5.021094 14.398209 4.310249 24 C 2.448620 6.839881 8.752366 5.378741 5.506455 25 C 6.510241 1.320293 1.352130 12.080341 4.057653 26 C 3.734682 7.966517 9.785620 4.820146 6.773439 27 C 2.820812 6.752702 8.847790 4.820413 5.596264 28 C 4.865487 8.866564 10.774163 3.501954 7.878162 29 C 4.202281 7.789492 9.926837 3.501660 6.887891 30 C 5.056262 8.790778 10.842765 2.586243 7.931856 31 C 6.448703 9.944474 12.022088 1.159586 9.251722 32 H 3.318629 4.916727 5.905591 10.905241 2.132782 33 H 3.019176 2.715387 4.195969 9.467166 2.150700 34 H 3.978896 3.295434 3.911176 11.036054 2.194125 35 H 2.728373 5.317761 7.084799 9.208612 2.809904 36 H 4.013549 5.452105 6.765656 10.960580 2.750908 37 H 3.219034 6.383896 7.831051 10.050957 3.485432 38 H 3.790809 2.022645 4.123563 9.719070 1.926988 39 H 5.191961 3.546489 4.890361 11.396056 2.708411 40 H 7.568953 5.763616 5.188132 15.011830 4.704352 41 H 7.498666 5.171947 5.591877 13.846727 4.699460 42 H 6.387747 3.221642 2.148695 13.043377 3.915946 43 H 3.348770 7.282145 8.627447 7.722168 5.747027 44 H 7.240188 2.096561 2.144317 12.328379 4.891199 45 H 4.095043 8.302641 9.955762 5.620065 7.044259 46 H 2.439312 6.070763 8.223531 5.636788 4.841443 47 H 5.828649 9.780403 11.619087 3.483949 8.844186 48 H 4.828813 7.990428 10.192911 3.483507 7.232058 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053864 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166210 3.065171 1.390071 3.838189 4.484124 17 C 3.538681 3.648950 1.392209 3.573293 4.871562 18 C 3.660040 4.401531 5.861304 4.259336 2.213818 19 C 4.436958 4.368954 2.443201 4.849398 5.816468 20 C 4.712737 4.803816 2.431764 4.633090 6.126479 21 C 4.793300 2.523224 3.432254 5.994419 5.377192 22 C 3.901908 4.474047 6.137320 4.769763 2.429245 23 C 5.049990 5.066194 2.783843 5.155509 6.497265 24 C 4.920035 5.545511 6.994399 5.290150 3.574139 25 C 5.581892 3.464106 3.998206 6.491667 6.157275 26 C 6.148229 6.642070 8.275879 6.582610 4.716052 27 C 5.194220 5.858380 7.019207 5.293091 4.109438 28 C 7.334992 7.787905 9.378130 7.641124 5.960170 29 C 6.552635 7.128914 8.285228 6.557600 5.491145 30 C 7.512739 8.005021 9.386606 7.634157 6.288138 31 C 8.884452 9.334655 10.684521 8.932034 7.696548 32 H 1.090399 2.801876 2.632336 2.152491 2.108865 33 H 2.847037 1.088493 3.444001 4.169690 2.625813 34 H 2.715827 1.085470 2.893234 4.193722 3.015677 35 H 2.153325 4.161707 3.516795 1.086999 2.720664 36 H 2.163783 4.222155 2.678455 1.088682 3.432408 37 H 2.157582 4.687468 3.994211 1.088447 2.727140 38 H 3.217930 2.428216 2.676498 3.756506 3.736839 39 H 3.718749 3.897132 2.125242 3.561654 4.885983 40 H 5.153797 5.039873 3.415774 5.639966 6.466158 41 H 5.587939 5.716722 3.414003 5.323911 6.974931 42 H 4.944824 2.859055 3.758611 6.230489 5.517232 43 H 4.933333 5.330106 7.130683 5.814601 3.485154 44 H 6.436050 4.443752 4.779769 7.212174 7.011276 45 H 6.334668 6.772669 8.533190 6.911523 4.843301 46 H 4.540588 5.304075 6.188325 4.506077 3.702656 47 H 8.272256 8.666175 10.353228 8.624329 6.853509 48 H 7.012700 7.594232 8.542586 6.864642 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619217 6.743743 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081502 2.420999 0.000000 21 C 3.411191 4.181965 6.837488 4.138592 4.803804 22 C 6.632008 7.218706 1.368586 7.986010 8.492541 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888507 7.715625 1.466494 9.231794 9.083899 25 C 4.525961 4.134929 7.348155 5.119648 4.765485 26 C 9.090195 9.062558 2.502832 10.451137 10.430096 27 C 8.093173 7.501530 2.474532 9.380391 8.865623 28 C 10.282690 10.052190 3.768504 11.633546 11.429612 29 C 9.409109 8.664350 3.750663 10.677785 10.015439 30 C 10.430340 9.878532 4.258800 11.741203 11.246254 31 C 11.773289 11.093268 5.685438 13.068101 12.448812 32 H 2.762546 3.831381 4.305309 3.980934 4.797672 33 H 4.117855 4.453413 3.632039 5.440120 5.703948 34 H 2.948166 4.200642 4.652259 4.234415 5.202572 35 H 4.557077 3.782177 4.045581 5.572170 4.940091 36 H 3.380209 2.937132 5.318560 4.155156 3.786873 37 H 4.559450 4.569074 4.300681 5.512997 5.517435 38 H 3.949047 2.841756 4.896187 4.994365 4.150330 39 H 3.343374 1.079620 6.517731 3.859914 2.142392 40 H 2.146494 3.859172 8.638276 1.078888 3.402966 41 H 3.828962 2.159402 8.837533 3.391557 1.079593 42 H 3.353967 4.695487 7.066795 4.018126 5.210592 43 H 7.544371 8.250336 2.210335 8.890068 9.512600 44 H 5.393436 4.647775 8.085990 5.858485 5.159873 45 H 9.205911 9.448175 2.733118 10.573907 10.793913 46 H 7.340218 6.554577 2.660498 8.578723 7.902888 47 H 11.206784 11.074427 4.640827 12.568416 12.452208 48 H 9.752094 8.752571 4.615230 10.962308 10.065341 21 22 23 24 25 21 C 0.000000 22 C 6.794861 0.000000 23 C 4.761396 8.801251 0.000000 24 C 7.897748 2.531739 9.738488 0.000000 25 C 2.087250 7.657522 5.201908 8.123940 0.000000 26 C 8.912057 3.017552 11.033369 1.399133 9.211137 27 C 8.144833 3.765026 9.693212 1.398743 8.035604 28 C 9.995940 4.397304 12.130002 2.417581 10.092684 29 C 9.316008 4.943854 10.919505 2.418359 9.028036 30 C 10.183260 5.202022 12.082837 2.792499 10.012884 31 C 11.438757 6.605202 13.347838 4.219155 11.126529 32 H 4.767294 4.221141 4.829878 5.677535 5.908266 33 H 3.238136 3.781275 6.088227 4.663601 3.880106 34 H 2.642262 4.407054 5.187303 5.938898 4.126775 35 H 6.316350 4.846944 5.700842 4.826869 6.494388 36 H 5.972325 5.788619 4.296139 6.344578 6.424868 37 H 6.863767 4.692650 5.909354 5.329422 7.510092 38 H 3.744353 5.590722 5.039705 5.600776 3.221235 39 H 4.667694 7.183081 3.362910 7.319395 4.212410 40 H 4.590467 8.503291 2.156440 9.960129 5.817964 41 H 5.634733 9.354096 2.137071 9.741048 5.273033 42 H 1.077113 6.822942 4.896177 8.239803 3.143660 43 H 7.510847 1.076284 9.768631 2.937797 8.441418 44 H 3.128142 8.504655 5.726858 8.733895 1.077067 45 H 8.999108 2.718876 11.276383 2.156665 9.516314 46 H 7.569955 4.027601 8.793623 2.139527 7.358963 47 H 10.826031 5.055031 13.115511 3.397024 10.980446 48 H 9.690929 5.882258 11.071076 3.398115 9.190904 26 27 28 29 30 26 C 0.000000 27 C 2.409107 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798885 6.118556 8.060096 7.492985 8.367611 33 H 5.703061 5.019567 6.813405 6.250724 7.054008 34 H 6.926589 6.458904 8.164637 7.770913 8.541774 35 H 6.179477 4.576014 7.105032 5.757875 6.928360 36 H 7.654743 6.269182 8.695739 7.498869 8.631321 37 H 6.517824 5.458054 7.591111 6.698840 7.673537 38 H 6.893557 5.307871 7.760138 6.386380 7.542533 39 H 8.694932 6.927762 9.576779 7.998577 9.270918 40 H 11.122739 10.214122 12.353515 11.538804 12.548568 41 H 11.112802 9.389687 12.037528 10.459796 11.744330 42 H 9.189194 8.640721 10.351890 9.866936 10.664747 43 H 2.907822 4.307814 4.240814 5.305468 5.281129 44 H 9.823876 8.506217 10.604134 9.391075 10.408765 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764338 0.000000 33 H 8.372381 3.318445 0.000000 34 H 9.911848 2.561013 1.772582 0.000000 35 H 8.163809 3.051389 4.246991 4.686942 0.000000 36 H 9.900556 2.502253 4.720189 4.512599 1.770709 37 H 8.970832 2.478026 4.895067 4.821553 1.768282 38 H 8.715566 4.021781 2.545518 3.482429 3.454949 39 H 10.417534 4.279219 4.488035 4.651783 3.449025 40 H 13.901897 4.516219 6.118420 4.701563 6.455066 41 H 12.882408 5.766751 6.551515 6.203974 5.486517 42 H 11.966185 4.685983 3.630048 2.540458 6.708434 43 H 6.613988 5.154435 4.596492 5.166911 5.905075 44 H 11.435221 6.842523 4.767329 5.174756 7.103102 45 H 4.570224 6.834374 5.857772 6.893472 6.666054 46 H 4.584428 5.546682 4.583360 6.002924 3.685540 47 H 2.667837 8.937477 7.673727 8.976891 8.132715 48 H 2.667356 8.015641 6.771144 8.334051 5.953170 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935827 4.793015 0.000000 39 H 3.063018 4.609916 2.380271 0.000000 40 H 4.976341 6.180873 5.966166 4.938723 0.000000 41 H 4.437155 6.202115 4.704956 2.493162 4.286208 42 H 6.206784 6.988929 4.556947 5.337473 4.234661 43 H 6.830251 5.665615 6.565834 8.234527 9.341562 44 H 7.102228 8.264602 3.738048 4.568020 6.585548 45 H 7.990438 6.770983 7.381331 9.192143 11.158480 46 H 5.410932 4.801529 4.454149 5.926722 9.462274 47 H 9.691114 8.522447 8.767292 10.625005 13.251758 48 H 7.718622 7.074521 6.512830 7.983299 11.878991 41 42 43 44 45 41 H 0.000000 42 H 6.127761 0.000000 43 H 10.392976 7.469437 0.000000 44 H 5.467085 4.156406 9.292243 0.000000 45 H 11.550022 9.157034 2.243617 10.206121 0.000000 46 H 8.379798 8.124921 4.776831 7.802235 4.282163 47 H 13.082072 11.137174 4.688182 11.499452 2.448149 48 H 10.403683 10.326761 6.323734 9.446086 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901099 0.0620183 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3312154289 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2913999506 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2606 183. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1101. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3633 238. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000623 -0.000003267 -0.000002018 2 9 0.000000400 -0.000003314 -0.000000819 3 9 0.000000105 0.000000045 -0.000000531 4 8 -0.000000229 0.000001368 0.000000646 5 7 -0.000000486 -0.000001685 0.000002924 6 7 0.000000266 0.000000130 -0.000001349 7 7 -0.000000856 -0.000000216 0.000003987 8 7 -0.000000977 -0.000002124 0.000005054 9 7 -0.000000400 0.000004776 0.000000378 10 6 0.000000004 -0.000000286 0.000000034 11 6 0.000000448 -0.000000614 -0.000001839 12 6 -0.000000171 -0.000001805 0.000001342 13 6 0.000000045 -0.000000210 -0.000000134 14 6 0.000000589 0.000001032 -0.000003091 15 6 0.000000439 -0.000001046 -0.000001754 16 6 0.000000241 -0.000001713 -0.000000584 17 6 -0.000000121 0.000001416 0.000000174 18 6 0.000000343 -0.000000681 -0.000001412 19 6 0.000000251 -0.000001675 -0.000000698 20 6 -0.000000113 0.000001526 0.000000022 21 6 -0.000000559 -0.000002891 0.000003650 22 6 0.000000537 -0.000002473 -0.000001646 23 6 0.000000097 -0.000000028 -0.000000392 24 6 0.000000158 0.000000477 -0.000000975 25 6 -0.000001036 -0.000000540 0.000005194 26 6 0.000000223 -0.000000231 -0.000001019 27 6 -0.000000031 0.000002307 -0.000000558 28 6 0.000000107 0.000000875 -0.000000669 29 6 -0.000000191 0.000003429 -0.000000258 30 6 -0.000000138 0.000002705 -0.000000254 31 6 -0.000000252 0.000003850 0.000000065 32 1 0.000000629 -0.000001799 -0.000002385 33 1 -0.000000255 -0.000001629 0.000001650 34 1 0.000000048 -0.000003145 0.000000786 35 1 0.000000400 0.000002192 -0.000002584 36 1 0.000000590 0.000001340 -0.000003184 37 1 0.000000893 0.000000723 -0.000004420 38 1 -0.000000494 0.000001441 0.000001889 39 1 -0.000000279 0.000002613 0.000000468 40 1 0.000000407 -0.000002886 -0.000001017 41 1 -0.000000234 0.000002787 0.000000237 42 1 -0.000000380 -0.000004185 0.000003087 43 1 0.000000593 -0.000003427 -0.000001669 44 1 -0.000001356 0.000000454 0.000006201 45 1 0.000000398 -0.000001640 -0.000001339 46 1 -0.000000071 0.000002858 -0.000000554 47 1 0.000000130 0.000000315 -0.000000712 48 1 -0.000000335 0.000004849 0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006201 RMS 0.000001817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000057 RMS 0.000000010 Search for a local minimum. Step number 196 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= 3.64D-12 DEPred=-2.46D-11 R=-1.48D-01 Trust test=-1.48D-01 RLast= 6.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-1.22705298D-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= 1.41320464D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000799 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 -0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 -0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 -0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 -0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 -0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 -0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 -0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 -0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00714 D103 0.00222 -0.00000 0.00000 0.00000 0.00000 0.00222 D104 -3.13415 0.00000 0.00000 0.00000 0.00000 -3.13415 D105 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D106 0.00050 0.00000 0.00000 -0.00000 -0.00000 0.00050 D107 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D108 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D109 -0.00167 0.00000 0.00000 -0.00000 -0.00000 -0.00167 D110 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D111 3.13478 0.00000 0.00000 -0.00000 -0.00000 3.13478 D112 -0.00398 0.00000 0.00000 -0.00000 -0.00000 -0.00398 D113 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D114 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D115 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D120 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-6.306653D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747130 -1.563771 2.599357 2 9 0 -3.557642 -0.956612 1.729434 3 9 0 -6.923129 -0.957279 -1.513401 4 8 0 -0.782901 0.324082 -1.209763 5 7 0 -2.191442 1.985877 0.816335 6 7 0 1.565466 -1.040962 0.233174 7 7 0 -1.983724 2.729469 -0.291372 8 7 0 -3.807498 3.454276 0.812049 9 7 0 8.668226 0.759170 -1.745509 10 6 0 -1.504157 -0.181156 -0.113049 11 6 0 -0.862872 -1.542497 0.272663 12 6 0 -1.381598 0.814057 1.060320 13 6 0 -2.968661 -0.393866 -0.487143 14 6 0 -0.774670 -2.470218 -0.935756 15 6 0 0.493708 -1.360424 0.886716 16 6 0 -3.929640 -0.773779 0.442632 17 6 0 -3.407233 -0.212316 -1.795936 18 6 0 2.658687 -0.932243 1.061401 19 6 0 -5.260512 -0.969852 0.133252 20 6 0 -4.733910 -0.398510 -2.159671 21 6 0 -3.287262 2.421197 1.450455 22 6 0 2.399403 -1.179312 2.382294 23 6 0 -5.637024 -0.774499 -1.183373 24 6 0 3.956220 -0.572928 0.480106 25 6 0 -2.977915 3.597057 -0.246092 26 6 0 5.120896 -0.526542 1.254024 27 6 0 4.038267 -0.268023 -0.882533 28 6 0 6.333167 -0.183611 0.688077 29 6 0 5.245820 0.075521 -1.460231 30 6 0 6.401972 0.119886 -0.675902 31 6 0 7.652157 0.472730 -1.265724 32 1 0 -1.515928 -1.984385 1.025805 33 1 0 -0.339405 1.116158 1.146254 34 1 0 -1.705984 0.376735 1.999346 35 1 0 -0.102078 -2.047197 -1.677537 36 1 0 -1.756507 -2.606822 -1.385826 37 1 0 -0.393720 -3.443809 -0.632912 38 1 0 -1.027707 1.259994 -1.300216 39 1 0 -2.679606 0.076286 -2.539473 40 1 0 -5.971673 -1.260263 0.890821 41 1 0 -5.066796 -0.256799 -3.176837 42 1 0 -3.654539 1.967372 2.355620 43 1 0 3.074141 -1.158211 3.220549 44 1 0 -3.100048 4.356490 -1.000027 45 1 0 5.085398 -0.764420 2.307533 46 1 0 3.139019 -0.303904 -1.478819 47 1 0 7.227487 -0.151428 1.293073 48 1 0 5.300217 0.310097 -2.513408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433562 0.000000 3 F 8.724419 4.673594 0.000000 4 O 4.518227 4.240075 6.279847 0.000000 5 N 4.941090 3.370236 6.039760 2.974999 0.000000 6 N 2.557699 5.337803 8.666820 3.075750 4.859649 7 N 5.851990 4.488660 6.283565 2.841004 1.350219 8 N 7.008559 4.512201 5.880195 4.799377 2.183541 9 N 9.328326 12.825404 15.687270 9.476293 11.224984 10 C 3.786431 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118850 6.345016 2.384973 3.809212 12 C 3.543188 2.884120 6.361622 2.398289 1.445177 13 C 4.970136 2.361524 4.124132 2.411467 2.822463 14 C 3.954054 4.139948 6.358161 2.807715 4.993380 15 C 1.743189 4.157724 7.805931 2.976998 4.291004 16 C 5.210348 1.351913 3.580603 3.719902 3.282786 17 C 6.197077 3.606222 3.605042 2.741977 3.624108 18 C 2.533413 6.252168 9.921766 4.310577 5.665619 19 C 6.521210 2.334039 2.340068 4.850459 4.315336 20 C 7.351733 4.101246 2.350015 4.127339 4.583236 21 C 5.785867 3.400078 5.780837 4.212656 1.338818 22 C 1.710243 5.996850 10.106204 5.028929 5.791935 23 C 7.462534 3.583495 1.340296 4.976956 4.846704 24 C 3.971303 7.626674 11.067160 5.110729 6.667404 25 C 6.971849 4.997468 6.157334 4.056983 2.084033 26 C 4.692077 8.702183 12.365384 6.453575 7.744295 27 C 4.963275 8.061908 11.001149 4.868401 6.839261 28 C 6.063137 9.975473 13.460106 7.382274 8.797277 29 C 6.277399 9.420202 12.212814 6.039040 8.009062 30 C 6.748278 10.302349 13.394776 7.207573 8.919387 31 C 8.171020 11.690748 14.647363 8.436554 10.174528 32 H 2.788264 2.391653 6.061381 3.296075 4.032762 33 H 3.236369 3.872147 7.397184 2.524854 2.072510 34 H 3.184861 2.297674 6.429432 3.339645 2.055364 35 H 4.387103 4.973706 6.909530 2.511035 5.181749 36 H 4.820564 3.958803 5.425058 3.093397 5.111904 37 H 3.909430 4.666608 7.042108 3.831608 5.900306 38 H 5.131312 4.526886 6.302203 0.971618 2.522098 39 H 6.390608 4.478994 4.486488 2.329597 3.891824 40 H 6.939274 2.573523 2.603335 5.817727 4.983283 41 H 8.299056 5.180616 2.589144 4.749585 5.407650 42 H 5.648280 2.991852 5.848640 4.864016 2.123768 43 H 2.442404 6.800339 11.063276 6.058187 6.587253 44 H 7.925013 5.990693 6.566251 4.655478 3.121625 45 H 4.420938 8.664484 12.603233 6.927709 7.920872 46 H 4.892843 7.454139 10.083399 3.980982 6.238962 47 H 6.759891 10.823943 14.448725 8.405749 9.670139 48 H 7.098052 9.902925 12.329495 6.221255 8.367819 6 7 8 9 10 6 N 0.000000 7 N 5.204618 0.000000 8 N 7.029296 2.251451 0.000000 9 N 7.589787 10.929805 13.017235 0.000000 10 C 3.206512 2.955253 4.401994 10.345362 0.000000 11 C 2.479903 4.452430 5.824903 10.010620 1.553470 12 C 3.579169 2.420420 3.594076 10.434302 1.543458 13 C 4.636366 3.280800 4.147257 11.761382 1.526422 14 C 2.980839 5.377154 6.881315 10.012639 2.539450 15 C 1.295314 4.924712 6.456569 8.845566 2.526196 16 C 5.505583 4.074076 4.245919 12.878048 2.557919 17 C 5.434305 3.597803 4.517266 12.114579 2.540626 18 C 1.375832 6.065485 7.817626 6.845012 4.390072 19 C 6.827080 4.960103 4.705839 14.160827 3.846155 20 C 6.769090 4.564900 4.953111 13.458417 3.829779 21 C 6.084183 2.197318 1.321159 12.486401 3.520831 22 C 2.309396 6.452819 7.903255 7.752071 4.739286 23 C 7.345302 5.140045 5.021096 14.398206 4.310249 24 C 2.448619 6.839878 8.752364 5.378741 5.506454 25 C 6.510239 1.320293 1.352130 12.080333 4.057653 26 C 3.734682 7.966523 9.785626 4.820146 6.773441 27 C 2.820812 6.752689 8.847776 4.820413 5.596259 28 C 4.865487 8.866568 10.774167 3.501954 7.878163 29 C 4.202281 7.789479 9.926822 3.501660 6.887886 30 C 5.056261 8.790773 10.842760 2.586243 7.931854 31 C 6.448703 9.944468 12.022082 1.159586 9.251719 32 H 3.318629 4.916727 5.905591 10.905241 2.132782 33 H 3.019174 2.715387 4.195969 9.467162 2.150700 34 H 3.978895 3.295434 3.911176 11.036051 2.194125 35 H 2.728374 5.317761 7.084799 9.208613 2.809904 36 H 4.013550 5.452106 6.765657 10.960581 2.750909 37 H 3.219035 6.383895 7.831051 10.050958 3.485432 38 H 3.790808 2.022645 4.123564 9.719065 1.926988 39 H 5.191960 3.546490 4.890363 11.396052 2.708411 40 H 7.568953 5.763616 5.188133 15.011828 4.704352 41 H 7.498665 5.171947 5.591880 13.846723 4.699460 42 H 6.387746 3.221642 2.148695 13.043372 3.915947 43 H 3.348770 7.282145 8.627448 7.722168 5.747027 44 H 7.240186 2.096561 2.144317 12.328371 4.891199 45 H 4.095042 8.302654 9.955776 5.620065 7.044264 46 H 2.439312 6.070740 8.223509 5.636788 4.841434 47 H 5.828649 9.780411 11.619096 3.483948 8.844189 48 H 4.828813 7.990407 10.192889 3.483507 7.232051 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053864 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166210 3.065171 1.390071 3.838189 4.484124 17 C 3.538680 3.648950 1.392209 3.573292 4.871562 18 C 3.660040 4.401530 5.861304 4.259336 2.213818 19 C 4.436959 4.368954 2.443201 4.849397 5.816468 20 C 4.712737 4.803817 2.431764 4.633090 6.126478 21 C 4.793301 2.523224 3.432255 5.994419 5.377192 22 C 3.901908 4.474048 6.137321 4.769763 2.429245 23 C 5.049990 5.066194 2.783843 5.155508 6.497265 24 C 4.920034 5.545510 6.994398 5.290151 3.574139 25 C 5.581892 3.464106 3.998206 6.491667 6.157275 26 C 6.148228 6.642075 8.275880 6.582607 4.716052 27 C 5.194220 5.858371 7.019202 5.293095 4.109438 28 C 7.334992 7.787908 9.378131 7.641122 5.960170 29 C 6.552634 7.128905 8.285223 6.557604 5.491145 30 C 7.512739 8.005018 9.386604 7.634157 6.288138 31 C 8.884452 9.334651 10.684519 8.932034 7.696548 32 H 1.090399 2.801876 2.632336 2.152491 2.108865 33 H 2.847037 1.088493 3.444000 4.169690 2.625813 34 H 2.715827 1.085470 2.893234 4.193722 3.015677 35 H 2.153325 4.161707 3.516794 1.086999 2.720664 36 H 2.163783 4.222156 2.678455 1.088682 3.432408 37 H 2.157582 4.687468 3.994211 1.088447 2.727140 38 H 3.217930 2.428216 2.676498 3.756506 3.736839 39 H 3.718749 3.897132 2.125242 3.561653 4.885983 40 H 5.153797 5.039872 3.415774 5.639965 6.466158 41 H 5.587938 5.716723 3.414003 5.323910 6.974931 42 H 4.944825 2.859055 3.758613 6.230489 5.517232 43 H 4.933333 5.330107 7.130684 5.814600 3.485154 44 H 6.436050 4.443752 4.779769 7.212174 7.011276 45 H 6.334668 6.772679 8.533193 6.911517 4.843301 46 H 4.540587 5.304060 6.188317 4.506085 3.702656 47 H 8.272256 8.666181 10.353230 8.624325 6.853509 48 H 7.012700 7.594219 8.542579 6.864648 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619217 6.743742 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081501 2.420999 0.000000 21 C 3.411192 4.181967 6.837487 4.138593 4.803806 22 C 6.632008 7.218706 1.368586 7.986011 8.492541 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888506 7.715623 1.466493 9.231793 9.083897 25 C 4.525961 4.134931 7.348154 5.119649 4.765486 26 C 9.090197 9.062559 2.502832 10.451138 10.430096 27 C 8.093169 7.501525 2.474532 9.380388 8.865618 28 C 10.282691 10.052190 3.768504 11.633546 11.429612 29 C 9.409105 8.664345 3.750663 10.677781 10.015434 30 C 10.430338 9.878529 4.258800 11.741201 11.246251 31 C 11.773287 11.093264 5.685438 13.068099 12.448809 32 H 2.762546 3.831381 4.305309 3.980934 4.797672 33 H 4.117855 4.453413 3.632038 5.440120 5.703948 34 H 2.948166 4.200642 4.652259 4.234416 5.202573 35 H 4.557076 3.782176 4.045582 5.572169 4.940090 36 H 3.380209 2.937132 5.318560 4.155156 3.786872 37 H 4.559450 4.569073 4.300680 5.512997 5.517435 38 H 3.949047 2.841756 4.896186 4.994365 4.150330 39 H 3.343374 1.079620 6.517730 3.859914 2.142392 40 H 2.146494 3.859172 8.638276 1.078888 3.402966 41 H 3.828962 2.159402 8.837533 3.391557 1.079593 42 H 3.353969 4.695489 7.066795 4.018128 5.210594 43 H 7.544372 8.250336 2.210335 8.890069 9.512601 44 H 5.393436 4.647776 8.085989 5.858485 5.159875 45 H 9.205914 9.448178 2.733118 10.573910 10.793916 46 H 7.340211 6.554569 2.660497 8.578717 7.902881 47 H 11.206786 11.074428 4.640827 12.568418 12.452209 48 H 9.752088 8.752563 4.615230 10.962303 10.065334 21 22 23 24 25 21 C 0.000000 22 C 6.794862 0.000000 23 C 4.761398 8.801251 0.000000 24 C 7.897746 2.531739 9.738487 0.000000 25 C 2.087250 7.657523 5.201909 8.123937 0.000000 26 C 8.912063 3.017553 11.033369 1.399133 9.211143 27 C 8.144821 3.765025 9.693208 1.398743 8.035590 28 C 9.995944 4.397304 12.130002 2.417581 10.092688 29 C 9.315996 4.943854 10.919500 2.418359 9.028021 30 C 10.183255 5.202022 12.082834 2.792498 10.012878 31 C 11.438752 6.605202 13.347835 4.219155 11.126522 32 H 4.767295 4.221141 4.829878 5.677535 5.908266 33 H 3.238136 3.781276 6.088227 4.663599 3.880105 34 H 2.642262 4.407055 5.187303 5.938897 4.126775 35 H 6.316350 4.846943 5.700841 4.826870 6.494388 36 H 5.972326 5.788619 4.296139 6.344578 6.424869 37 H 6.863768 4.692649 5.909354 5.329422 7.510092 38 H 3.744353 5.590723 5.039705 5.600774 3.221235 39 H 4.667696 7.183081 3.362910 7.319393 4.212412 40 H 4.590468 8.503291 2.156440 9.960129 5.817964 41 H 5.634736 9.354096 2.137071 9.741046 5.273035 42 H 1.077113 6.822943 4.896179 8.239801 3.143660 43 H 7.510848 1.076284 9.768632 2.937797 8.441419 44 H 3.128142 8.504656 5.726859 8.733892 1.077067 45 H 8.999121 2.718877 11.276386 2.156665 9.516328 46 H 7.569935 4.027600 8.793617 2.139527 7.358940 47 H 10.826039 5.055032 13.115512 3.397024 10.980455 48 H 9.690911 5.882258 11.071070 3.398115 9.190881 26 27 28 29 30 26 C 0.000000 27 C 2.409107 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798884 6.118556 8.060095 7.492985 8.367610 33 H 5.703066 5.019556 6.813409 6.250714 7.054004 34 H 6.926593 6.458897 8.164640 7.770905 8.541772 35 H 6.179474 4.576018 7.105030 5.757879 6.928361 36 H 7.654740 6.269186 8.695737 7.498873 8.631322 37 H 6.517819 5.458061 7.591107 6.698847 7.673538 38 H 6.893560 5.307860 7.760139 6.386369 7.542529 39 H 8.694933 6.927757 9.576779 7.998571 9.270915 40 H 11.122740 10.214118 12.353516 11.538800 12.548566 41 H 11.112802 9.389682 12.037528 10.459791 11.744327 42 H 9.189199 8.640711 10.351893 9.866925 10.664743 43 H 2.907823 4.307813 4.240815 5.305467 5.281129 44 H 9.823882 8.506202 10.604138 9.391059 10.408759 45 H 1.080614 3.394026 2.125301 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764338 0.000000 33 H 8.372377 3.318445 0.000000 34 H 9.911846 2.561013 1.772582 0.000000 35 H 8.163809 3.051389 4.246991 4.686942 0.000000 36 H 9.900557 2.502253 4.720189 4.512599 1.770709 37 H 8.970834 2.478026 4.895067 4.821553 1.768282 38 H 8.715561 4.021782 2.545519 3.482430 3.454949 39 H 10.417530 4.279219 4.488035 4.651783 3.449024 40 H 13.901895 4.516219 6.118420 4.701563 6.455065 41 H 12.882404 5.766751 6.551515 6.203974 5.486516 42 H 11.966180 4.685983 3.630047 2.540458 6.708434 43 H 6.613988 5.154435 4.596493 5.166913 5.905075 44 H 11.435213 6.842523 4.767329 5.174757 7.103102 45 H 4.570224 6.834373 5.857784 6.893481 6.666049 46 H 4.584428 5.546683 4.583342 6.002912 3.685549 47 H 2.667837 8.937476 7.673734 8.976897 8.132711 48 H 2.667356 8.015642 6.771130 8.334041 5.953176 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935828 4.793015 0.000000 39 H 3.063018 4.609915 2.380272 0.000000 40 H 4.976340 6.180874 5.966166 4.938723 0.000000 41 H 4.437155 6.202115 4.704956 2.493162 4.286208 42 H 6.206786 6.988930 4.556947 5.337474 4.234663 43 H 6.830251 5.665614 6.565835 8.234527 9.341563 44 H 7.102229 8.264602 3.738048 4.568021 6.585548 45 H 7.990433 6.770973 7.381339 9.192146 11.158484 46 H 5.410939 4.801542 4.454131 5.926714 9.462269 47 H 9.691110 8.522440 8.767296 10.625006 13.251760 48 H 7.718628 7.074531 6.512815 7.983290 11.878986 41 42 43 44 45 41 H 0.000000 42 H 6.127763 0.000000 43 H 10.392976 7.469438 0.000000 44 H 5.467087 4.156406 9.292244 0.000000 45 H 11.550024 9.157047 2.243619 10.206135 0.000000 46 H 8.379791 8.124903 4.776830 7.802210 4.282163 47 H 13.082072 11.137182 4.688184 11.499461 2.448149 48 H 10.403676 10.326744 6.323734 9.446061 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901097 0.0620183 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3312973191 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2914818415 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1655. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3211 561. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1655. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2329 2222. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000550 -0.000003301 -0.000002028 2 9 0.000000398 -0.000003322 -0.000000802 3 9 0.000000103 0.000000043 -0.000000523 4 8 -0.000000248 0.000001378 0.000000661 5 7 -0.000000353 -0.000001585 0.000002760 6 7 0.000000238 0.000000072 -0.000001253 7 7 -0.000000964 -0.000000307 0.000004130 8 7 -0.000001086 -0.000001992 0.000005019 9 7 -0.000000405 0.000004784 0.000000378 10 6 -0.000000017 -0.000000279 0.000000049 11 6 0.000000462 -0.000000581 -0.000001769 12 6 -0.000000203 -0.000001722 0.000001344 13 6 0.000000037 -0.000000207 -0.000000185 14 6 0.000000592 0.000001015 -0.000003093 15 6 0.000000474 -0.000001015 -0.000001815 16 6 0.000000248 -0.000001700 -0.000000627 17 6 -0.000000087 0.000001413 0.000000237 18 6 0.000000341 -0.000000627 -0.000001541 19 6 0.000000275 -0.000001682 -0.000000662 20 6 -0.000000122 0.000001526 0.000000020 21 6 -0.000000498 -0.000003059 0.000003666 22 6 0.000000583 -0.000002470 -0.000001638 23 6 0.000000084 -0.000000023 -0.000000428 24 6 0.000000133 0.000000471 -0.000000976 25 6 -0.000000914 -0.000000581 0.000005169 26 6 0.000000209 -0.000000212 -0.000001038 27 6 -0.000000034 0.000002289 -0.000000558 28 6 0.000000122 0.000000892 -0.000000637 29 6 -0.000000238 0.000003399 -0.000000254 30 6 -0.000000156 0.000002703 -0.000000244 31 6 -0.000000206 0.000003843 0.000000049 32 1 0.000000645 -0.000001797 -0.000002410 33 1 -0.000000280 -0.000001643 0.000001660 34 1 0.000000058 -0.000003142 0.000000761 35 1 0.000000403 0.000002190 -0.000002587 36 1 0.000000598 0.000001340 -0.000003182 37 1 0.000000890 0.000000724 -0.000004424 38 1 -0.000000494 0.000001418 0.000001897 39 1 -0.000000288 0.000002617 0.000000472 40 1 0.000000399 -0.000002889 -0.000001018 41 1 -0.000000239 0.000002790 0.000000231 42 1 -0.000000412 -0.000004188 0.000003133 43 1 0.000000623 -0.000003425 -0.000001632 44 1 -0.000001366 0.000000460 0.000006209 45 1 0.000000395 -0.000001617 -0.000001313 46 1 -0.000000048 0.000002833 -0.000000551 47 1 0.000000123 0.000000344 -0.000000710 48 1 -0.000000325 0.000004824 0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006209 RMS 0.000001817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000038 Search for a local minimum. Step number 197 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 Trust test= 0.00D+00 RLast= 2.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-2.87786532D-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= 1.41320464D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004832 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 -0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 -0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 -0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 -0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 -0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 -0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 -0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 -0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 -0.00000 0.00000 0.00000 0.00000 2.64324 R42 2.03536 0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 0.00000 0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 -0.00000 0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 0.00000 0.00000 0.00000 0.00000 2.64378 R48 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69599 0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 -0.00000 0.00000 0.00000 0.00000 1.56033 A2 1.86440 0.00000 0.00000 -0.00000 -0.00000 1.86440 A3 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A4 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A5 2.26836 -0.00000 0.00000 -0.00000 -0.00000 2.26836 A6 1.95327 0.00000 0.00000 0.00000 0.00000 1.95327 A7 1.79047 0.00000 0.00000 -0.00000 -0.00000 1.79047 A8 1.79172 -0.00000 0.00000 -0.00000 -0.00000 1.79172 A9 1.87204 0.00000 0.00000 -0.00000 -0.00000 1.87203 A10 1.89699 0.00000 0.00000 0.00000 0.00000 1.89699 A11 1.92939 -0.00000 0.00000 0.00000 0.00000 1.92939 A12 1.92145 -0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91219 0.00000 0.00000 0.00000 0.00000 1.91219 A14 1.93088 0.00000 0.00000 -0.00000 -0.00000 1.93088 A15 1.93906 0.00000 0.00000 -0.00000 -0.00000 1.93906 A16 1.94826 -0.00000 0.00000 0.00000 0.00000 1.94826 A17 1.85396 -0.00000 0.00000 0.00000 0.00000 1.85396 A18 1.92373 0.00000 0.00000 -0.00000 -0.00000 1.92373 A19 1.91261 -0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.88394 0.00000 0.00000 0.00000 0.00000 1.88394 A21 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A22 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A23 1.88101 -0.00000 0.00000 0.00000 0.00000 1.88101 A24 1.89125 -0.00000 0.00000 0.00000 0.00000 1.89126 A25 1.95427 -0.00000 0.00000 -0.00000 -0.00000 1.95427 A26 1.90673 0.00000 0.00000 -0.00000 -0.00000 1.90673 A27 2.13819 0.00000 0.00000 0.00000 0.00000 2.13819 A28 2.11118 -0.00000 0.00000 0.00000 0.00000 2.11118 A29 2.03382 -0.00000 0.00000 -0.00000 -0.00000 2.03382 A30 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A31 1.93000 0.00000 0.00000 -0.00000 -0.00000 1.93000 A32 1.92164 0.00000 0.00000 -0.00000 -0.00000 1.92164 A33 1.90154 -0.00000 0.00000 0.00000 0.00000 1.90154 A34 1.89801 -0.00000 0.00000 0.00000 0.00000 1.89801 A35 1.89487 -0.00000 0.00000 0.00000 0.00000 1.89487 A36 1.98688 0.00000 0.00000 -0.00000 -0.00000 1.98688 A37 2.11701 0.00000 0.00000 -0.00000 -0.00000 2.11701 A38 2.17928 -0.00000 0.00000 0.00000 0.00000 2.17928 A39 2.07532 -0.00000 0.00000 0.00000 0.00000 2.07532 A40 2.04815 -0.00000 0.00000 0.00000 0.00000 2.04815 A41 2.15969 0.00000 0.00000 -0.00000 -0.00000 2.15969 A42 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A43 2.06007 -0.00000 0.00000 0.00000 0.00000 2.06007 A44 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A45 2.00006 -0.00000 0.00000 -0.00000 -0.00000 2.00006 A46 2.07577 0.00000 0.00000 0.00000 0.00000 2.07577 A47 2.20735 -0.00000 0.00000 -0.00000 -0.00000 2.20735 A48 2.04396 -0.00000 0.00000 0.00000 0.00000 2.04396 A49 2.11342 0.00000 0.00000 0.00000 0.00000 2.11342 A50 2.12580 -0.00000 0.00000 -0.00000 -0.00000 2.12580 A51 2.06677 -0.00000 0.00000 -0.00000 -0.00000 2.06677 A52 2.12228 0.00000 0.00000 -0.00000 -0.00000 2.12228 A53 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A54 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A55 2.14138 0.00000 0.00000 0.00000 0.00000 2.14138 A56 2.21589 -0.00000 0.00000 -0.00000 -0.00000 2.21589 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10740 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09308 A78 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A79 2.10072 0.00000 0.00000 -0.00000 -0.00000 2.10072 A80 2.09262 -0.00000 0.00000 0.00000 0.00000 2.09262 A81 2.09381 0.00000 0.00000 -0.00000 -0.00000 2.09381 A82 2.09419 -0.00000 0.00000 0.00000 0.00000 2.09419 A83 2.09518 0.00000 0.00000 0.00000 0.00000 2.09518 A84 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A85 3.14202 -0.00000 0.00000 -0.00000 -0.00000 3.14202 D1 0.00568 0.00000 0.00000 0.00000 0.00000 0.00568 D2 -3.13061 0.00000 0.00000 0.00000 0.00000 -3.13061 D3 -0.00497 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13808 -0.00000 0.00000 0.00001 0.00001 3.13808 D5 -2.89022 0.00000 0.00000 -0.00000 -0.00000 -2.89022 D6 -0.81325 -0.00000 0.00000 -0.00000 -0.00000 -0.81325 D7 1.30911 -0.00000 0.00000 -0.00000 -0.00000 1.30911 D8 3.02681 0.00000 0.00000 -0.00000 -0.00000 3.02681 D9 0.01442 0.00000 0.00000 0.00000 0.00000 0.01442 D10 -1.01124 -0.00000 0.00000 0.00000 0.00000 -1.01124 D11 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3.13903 D120 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D121 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000326 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.216626D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747129 -1.563771 2.599344 2 9 0 -3.557641 -0.956635 1.729427 3 9 0 -6.923131 -0.957272 -1.513405 4 8 0 -0.782905 0.324099 -1.209757 5 7 0 -2.191449 1.985873 0.816356 6 7 0 1.565468 -1.040962 0.233163 7 7 0 -1.983733 2.729475 -0.291344 8 7 0 -3.807511 3.454265 0.812081 9 7 0 8.668243 0.759140 -1.745506 10 6 0 -1.504159 -0.181150 -0.113049 11 6 0 -0.862870 -1.542493 0.272650 12 6 0 -1.381603 0.814052 1.060330 13 6 0 -2.968663 -0.393860 -0.487144 14 6 0 -0.774667 -2.470203 -0.935778 15 6 0 0.493709 -1.360423 0.886704 16 6 0 -3.929640 -0.773788 0.442628 17 6 0 -3.407237 -0.212295 -1.795934 18 6 0 2.658688 -0.932240 1.061392 19 6 0 -5.260512 -0.969861 0.133246 20 6 0 -4.733914 -0.398489 -2.159671 21 6 0 -3.287272 2.421182 1.450478 22 6 0 2.399402 -1.179309 2.382285 23 6 0 -5.637027 -0.774492 -1.183376 24 6 0 3.956223 -0.572928 0.480099 25 6 0 -2.977926 3.597060 -0.246057 26 6 0 5.120882 -0.526457 1.254040 27 6 0 4.038292 -0.268115 -0.882558 28 6 0 6.333156 -0.183534 0.688095 29 6 0 5.245849 0.075421 -1.460254 30 6 0 6.401983 0.119869 -0.675903 31 6 0 7.652172 0.472705 -1.265722 32 1 0 -1.515925 -1.984390 1.025787 33 1 0 -0.339411 1.116154 1.146268 34 1 0 -1.705988 0.376720 1.999351 35 1 0 -0.102074 -2.047174 -1.677554 36 1 0 -1.756503 -2.606801 -1.385851 37 1 0 -0.393718 -3.443796 -0.632944 38 1 0 -1.027712 1.260011 -1.300203 39 1 0 -2.679612 0.076318 -2.539468 40 1 0 -5.971672 -1.260283 0.890811 41 1 0 -5.066802 -0.256766 -3.176835 42 1 0 -3.654549 1.967347 2.355638 43 1 0 3.074139 -1.158214 3.220540 44 1 0 -3.100060 4.356500 -0.999985 45 1 0 5.085368 -0.764255 2.307566 46 1 0 3.139059 -0.304060 -1.478861 47 1 0 7.227462 -0.151283 1.293109 48 1 0 5.300263 0.309925 -2.513446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433556 0.000000 3 F 8.724417 4.673594 0.000000 4 O 4.518220 4.240076 6.279848 0.000000 5 N 4.941079 3.370242 6.039760 2.975000 0.000000 6 N 2.557699 5.337805 8.666823 3.075754 4.859657 7 N 5.851978 4.488664 6.283565 2.841004 1.350219 8 N 7.008548 4.512205 5.880190 4.799376 2.183541 9 N 9.328327 12.825416 15.687285 9.476312 11.225013 10 C 3.786425 2.865812 5.650542 1.406504 2.456043 11 C 2.829498 3.118849 6.345017 2.384972 3.809213 12 C 3.543178 2.884123 6.361622 2.398289 1.445177 13 C 4.970132 2.361524 4.124132 2.411467 2.822464 14 C 3.954058 4.139946 6.358162 2.807713 4.993381 15 C 1.743189 4.157724 7.805932 2.976996 4.291005 16 C 5.210343 1.351913 3.580603 3.719903 3.282789 17 C 6.197074 3.606222 3.605042 2.741978 3.624106 18 C 2.533414 6.252169 9.921768 4.310577 5.665621 19 C 6.521206 2.334039 2.340068 4.850459 4.315339 20 C 7.351730 4.101246 2.350015 4.127340 4.583235 21 C 5.785857 3.400082 5.780833 4.212656 1.338818 22 C 1.710243 5.996847 10.106203 5.028924 5.791927 23 C 7.462532 3.583495 1.340296 4.976956 4.846705 24 C 3.971304 7.626678 11.067165 5.110735 6.667414 25 C 6.971837 4.997473 6.157334 4.056983 2.084032 26 C 4.692075 8.702173 12.365379 6.453560 7.744259 27 C 4.963277 8.061931 11.001168 4.868441 6.839331 28 C 6.063136 9.975466 13.460105 7.382266 8.797253 29 C 6.277401 9.420225 12.212836 6.039078 8.009131 30 C 6.748278 10.302359 13.394787 7.207588 8.919411 31 C 8.171021 11.690759 14.647376 8.436571 10.174556 32 H 2.788264 2.391651 6.061382 3.296074 4.032763 33 H 3.236356 3.872149 7.397184 2.524855 2.072510 34 H 3.184852 2.297676 6.429430 3.339645 2.055364 35 H 4.387104 4.973705 6.909534 2.511036 5.181751 36 H 4.820567 3.958801 5.425058 3.093393 5.111903 37 H 3.909439 4.666603 7.042106 3.831607 5.900306 38 H 5.131304 4.526888 6.302203 0.971618 2.522099 39 H 6.390606 4.478994 4.486488 2.329597 3.891820 40 H 6.939271 2.573523 2.603334 5.817728 4.983287 41 H 8.299054 5.180616 2.589144 4.749586 5.407647 42 H 5.648270 2.991856 5.848635 4.864016 2.123768 43 H 2.442404 6.800336 11.063274 6.058183 6.587245 44 H 7.925001 5.990698 6.566251 4.655478 3.121625 45 H 4.420935 8.664460 12.603219 6.927677 7.920794 46 H 4.892848 7.454178 10.083430 3.981056 6.239081 47 H 6.759888 10.823928 14.448717 8.405731 9.670089 48 H 7.098055 9.902960 12.329527 6.221313 8.367923 6 7 8 9 10 6 N 0.000000 7 N 5.204626 0.000000 8 N 7.029304 2.251452 0.000000 9 N 7.589790 10.929840 13.017273 0.000000 10 C 3.206517 2.955252 4.401992 10.345377 0.000000 11 C 2.479903 4.452430 5.824903 10.010624 1.553470 12 C 3.579177 2.420419 3.594076 10.434325 1.543458 13 C 4.636370 3.280800 4.147255 11.761397 1.526422 14 C 2.980836 5.377154 6.881313 10.012635 2.539450 15 C 1.295314 4.924711 6.456570 8.845568 2.526196 16 C 5.505586 4.074079 4.245921 12.878061 2.557920 17 C 5.434309 3.597800 4.517259 12.114597 2.540626 18 C 1.375832 6.065487 7.817629 6.845012 4.390074 19 C 6.827082 4.960105 4.705839 14.160840 3.846156 20 C 6.769094 4.564898 4.953104 13.458434 3.829780 21 C 6.084191 2.197318 1.321159 12.486435 3.520829 22 C 2.309396 6.452810 7.903248 7.752071 4.739283 23 C 7.345306 5.140045 5.021092 14.398221 4.310249 24 C 2.448621 6.839888 8.752375 5.378741 5.506459 25 C 6.510247 1.320293 1.352130 12.080372 4.057653 26 C 3.734685 7.966483 9.785585 4.820146 6.773429 27 C 2.820813 6.752767 8.847855 4.820413 5.596291 28 C 4.865490 8.866542 10.774139 3.501954 7.878156 29 C 4.202282 7.789558 9.926904 3.501660 6.887917 30 C 5.056264 8.790800 10.842789 2.586243 7.931867 31 C 6.448705 9.944500 12.022117 1.159586 9.251734 32 H 3.318629 4.916727 5.905591 10.905242 2.132783 33 H 3.019184 2.715387 4.195970 9.467188 2.150701 34 H 3.978903 3.295433 3.911175 11.036071 2.194125 35 H 2.728369 5.317763 7.084800 9.208608 2.809906 36 H 4.013546 5.452103 6.765653 10.960577 2.750907 37 H 3.219031 6.383895 7.831050 10.050950 3.485432 38 H 3.790814 2.022646 4.123564 9.719090 1.926988 39 H 5.191965 3.546484 4.890354 11.396071 2.708411 40 H 7.568955 5.763620 5.188136 15.011840 4.704352 41 H 7.498669 5.171943 5.591870 13.846740 4.699460 42 H 6.387754 3.221642 2.148695 13.043402 3.915945 43 H 3.348770 7.282137 8.627442 7.722167 5.747024 44 H 7.240193 2.096561 2.144317 12.328413 4.891198 45 H 4.095047 8.302570 9.955686 5.620064 7.044235 46 H 2.439311 6.070875 8.223640 5.636787 4.841491 47 H 5.828652 9.780356 11.619036 3.483949 8.844172 48 H 4.828814 7.990529 10.193015 3.483507 7.232097 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890906 3.053864 0.000000 15 C 1.500173 2.876680 3.848340 2.482303 0.000000 16 C 3.166209 3.065173 1.390071 3.838188 4.484124 17 C 3.538682 3.648949 1.392209 3.573295 4.871563 18 C 3.660041 4.401533 5.861305 4.259336 2.213818 19 C 4.436958 4.368955 2.443201 4.849396 5.816468 20 C 4.712739 4.803816 2.431764 4.633093 6.126480 21 C 4.793300 2.523224 3.432252 5.994418 5.377193 22 C 3.901908 4.474042 6.137318 4.769765 2.429245 23 C 5.049991 5.066194 2.783844 5.155509 6.497266 24 C 4.920036 5.545518 6.994403 5.290150 3.574140 25 C 5.581892 3.464105 3.998206 6.491667 6.157275 26 C 6.148231 6.642048 8.275871 6.582625 4.716054 27 C 5.194222 5.858427 7.019230 5.293071 4.109440 28 C 7.334995 7.787891 9.378126 7.641136 5.960172 29 C 6.552637 7.128958 8.285250 6.557582 5.491147 30 C 7.512742 8.005037 9.386616 7.634154 6.288140 31 C 8.884455 9.334673 10.684533 8.932031 7.696550 32 H 1.090399 2.801877 2.632336 2.152491 2.108865 33 H 2.847038 1.088493 3.444001 4.169690 2.625814 34 H 2.715828 1.085470 2.893233 4.193723 3.015679 35 H 2.153326 4.161709 3.516797 1.086999 2.720662 36 H 2.163783 4.222155 2.678454 1.088682 3.432407 37 H 2.157582 4.687469 3.994210 1.088447 2.727141 38 H 3.217929 2.428216 2.676499 3.756505 3.736838 39 H 3.718751 3.897130 2.125242 3.561658 4.885985 40 H 5.153797 5.039874 3.415774 5.639964 6.466158 41 H 5.587940 5.716721 3.414003 5.323913 6.974932 42 H 4.944824 2.859055 3.758610 6.230488 5.517234 43 H 4.933333 5.330101 7.130681 5.814603 3.485154 44 H 6.436050 4.443752 4.779769 7.212173 7.011275 45 H 6.334672 6.772619 8.533171 6.911551 4.843304 46 H 4.540589 5.304154 6.188363 4.506037 3.702658 47 H 8.272259 8.666144 10.353217 8.624349 6.853511 48 H 7.012702 7.594297 8.542619 6.864613 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619218 6.743744 0.000000 19 C 1.380356 2.780336 7.973494 0.000000 20 C 2.749484 1.388180 8.081504 2.420999 0.000000 21 C 3.411192 4.181960 6.837490 4.138592 4.803799 22 C 6.632006 7.218704 1.368587 7.986009 8.492540 23 C 2.357765 2.379759 8.595508 1.383266 1.382079 24 C 7.888510 7.715629 1.466494 9.231797 9.083903 25 C 4.525964 4.134926 7.348156 5.119651 4.765482 26 C 9.090188 9.062552 2.502832 10.451130 10.430091 27 C 8.093193 7.501552 2.474533 9.380409 8.865642 28 C 10.282686 10.052188 3.768504 11.633542 11.429611 29 C 9.409130 8.664373 3.750664 10.677803 10.015460 30 C 10.430349 9.878543 4.258801 11.741211 11.246264 31 C 11.773299 11.093280 5.685438 13.068111 12.448825 32 H 2.762545 3.831383 4.305309 3.980934 4.797674 33 H 4.117856 4.453413 3.632041 5.440120 5.703948 34 H 2.948167 4.200640 4.652262 4.234415 5.202571 35 H 4.557077 3.782182 4.045579 5.572171 4.940096 36 H 3.380207 2.937133 5.318559 4.155154 3.786874 37 H 4.559447 4.569075 4.300683 5.512993 5.517436 38 H 3.949048 2.841755 4.896187 4.994367 4.150329 39 H 3.343374 1.079620 6.517732 3.859914 2.142392 40 H 2.146495 3.859172 8.638277 1.078888 3.402966 41 H 3.828963 2.159402 8.837535 3.391557 1.079594 42 H 3.353968 4.695483 7.066798 4.018126 5.210587 43 H 7.544369 8.250334 2.210336 8.890066 9.512599 44 H 5.393439 4.647772 8.085990 5.858488 5.159871 45 H 9.205892 9.448159 2.733119 10.573891 10.793900 46 H 7.340251 6.554613 2.660499 8.578752 7.902919 47 H 11.206773 11.074418 4.640828 12.568407 12.452201 48 H 9.752124 8.752605 4.615231 10.962335 10.065371 21 22 23 24 25 21 C 0.000000 22 C 6.794856 0.000000 23 C 4.761393 8.801250 0.000000 24 C 7.897757 2.531738 9.738492 0.000000 25 C 2.087250 7.657515 5.201908 8.123948 0.000000 26 C 8.912026 3.017549 11.033364 1.399133 9.211100 27 C 8.144892 3.765028 9.693230 1.398743 8.035672 28 C 9.995920 4.397302 12.130000 2.417581 10.092659 29 C 9.316068 4.943855 10.919524 2.418359 9.028105 30 C 10.183281 5.202022 12.082846 2.792499 10.012907 31 C 11.438782 6.605202 13.347849 4.219156 11.126558 32 H 4.767295 4.221141 4.829879 5.677536 5.908267 33 H 3.238137 3.781268 6.088228 4.663610 3.880106 34 H 2.642261 4.407051 5.187302 5.938905 4.126774 35 H 6.316351 4.846944 5.700845 4.826867 6.494389 36 H 5.972322 5.788621 4.296139 6.344577 6.424865 37 H 6.863766 4.692656 5.909353 5.329422 7.510091 38 H 3.744353 5.590717 5.039705 5.600782 3.221235 39 H 4.667688 7.183080 3.362910 7.319400 4.212404 40 H 4.590469 8.503290 2.156440 9.960133 5.817969 41 H 5.634727 9.354095 2.137071 9.741052 5.273029 42 H 1.077113 6.822938 4.896175 8.239812 3.143660 43 H 7.510842 1.076284 9.768630 2.937796 8.441410 44 H 3.128142 8.504647 5.726859 8.733902 1.077067 45 H 8.999039 2.718871 11.276370 2.156666 9.516236 46 H 7.570053 4.027605 8.793651 2.139527 7.359079 47 H 10.825986 5.055027 13.115504 3.397024 10.980393 48 H 9.691020 5.882261 11.071104 3.398115 9.191013 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798888 6.118555 8.060099 7.492984 8.367612 33 H 5.703032 5.019623 6.813388 6.250776 7.054026 34 H 6.926570 6.458945 8.164625 7.770951 8.541789 35 H 6.179489 4.575992 7.105043 5.757856 6.928357 36 H 7.654756 6.269164 8.695750 7.498853 8.631319 37 H 6.517851 5.458019 7.591132 6.698809 7.673533 38 H 6.893536 5.307918 7.760124 6.386426 7.542549 39 H 8.694927 6.927786 9.576778 7.998602 9.270930 40 H 11.122733 10.214138 12.353512 11.538821 12.548576 41 H 11.112798 9.389705 12.037528 10.459816 11.744340 42 H 9.189165 8.640776 10.351871 9.866990 10.664767 43 H 2.907816 4.307816 4.240810 5.305470 5.281128 44 H 9.823837 8.506287 10.604107 9.391149 10.408789 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140774 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372402 3.318445 0.000000 34 H 9.911865 2.561014 1.772582 0.000000 35 H 8.163805 3.051389 4.246993 4.686943 0.000000 36 H 9.900553 2.502254 4.720188 4.512599 1.770709 37 H 8.970826 2.478025 4.895068 4.821553 1.768282 38 H 8.715585 4.021781 2.545520 3.482430 3.454949 39 H 10.417548 4.279221 4.488034 4.651781 3.449032 40 H 13.901906 4.516218 6.118421 4.701563 6.455067 41 H 12.882420 5.766753 6.551515 6.203972 5.486522 42 H 11.966208 4.685984 3.630047 2.540457 6.708435 43 H 6.613987 5.154435 4.596485 5.166908 5.905075 44 H 11.435251 6.842523 4.767329 5.174756 7.103103 45 H 4.570223 6.834380 5.857711 6.893427 6.666079 46 H 4.584427 5.546680 4.583455 6.002991 3.685494 47 H 2.667837 8.937481 7.673690 8.976864 8.132732 48 H 2.667356 8.015639 6.771221 8.334107 5.953139 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935824 4.793014 0.000000 39 H 3.063020 4.609919 2.380269 0.000000 40 H 4.976339 6.180869 5.966168 4.938722 0.000000 41 H 4.437157 6.202117 4.704955 2.493161 4.286208 42 H 6.206783 6.988928 4.556947 5.337467 4.234663 43 H 6.830253 5.665621 6.565829 8.234526 9.341561 44 H 7.102225 8.264601 3.738048 4.568013 6.585553 45 H 7.990463 6.771035 7.381287 9.192128 11.158466 46 H 5.410897 4.801462 4.454236 5.926762 9.462301 47 H 9.691132 8.522482 8.767264 10.624997 13.251749 48 H 7.718595 7.074470 6.512902 7.983336 11.879016 41 42 43 44 45 41 H 0.000000 42 H 6.127756 0.000000 43 H 10.392975 7.469433 0.000000 44 H 5.467080 4.156406 9.292235 0.000000 45 H 11.550010 9.156970 2.243605 10.206040 0.000000 46 H 8.379827 8.125010 4.776837 7.802355 4.282164 47 H 13.082065 11.137132 4.688176 11.499395 2.448148 48 H 10.403713 10.326842 6.323738 9.446203 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901104 0.0620181 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3306913192 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2908758455 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.chk" B after Tr= 0.000000 -0.000003 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 1329 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 104. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 1329 229. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000764 -0.000003069 -0.000001928 2 9 0.000000413 -0.000003339 -0.000000856 3 9 0.000000017 0.000000038 -0.000000598 4 8 -0.000000265 0.000001580 0.000000519 5 7 -0.000001121 -0.000002007 0.000003110 6 7 0.000000315 0.000000235 -0.000001567 7 7 -0.000000543 0.000000146 0.000003913 8 7 -0.000000718 -0.000002430 0.000005192 9 7 -0.000000482 0.000004662 0.000000425 10 6 0.000000004 -0.000000345 0.000000063 11 6 0.000000446 -0.000000716 -0.000001987 12 6 -0.000000103 -0.000002036 0.000001324 13 6 0.000000052 -0.000000175 0.000000003 14 6 0.000000569 0.000001076 -0.000003024 15 6 0.000000527 -0.000001141 -0.000001679 16 6 0.000000362 -0.000001620 -0.000000496 17 6 -0.000000156 0.000001428 0.000000057 18 6 0.000000317 -0.000000665 -0.000001073 19 6 0.000000078 -0.000001693 -0.000000808 20 6 -0.000000030 0.000001546 -0.000000031 21 6 -0.000000415 -0.000002625 0.000003783 22 6 0.000000412 -0.000002653 -0.000001661 23 6 0.000000210 -0.000000050 -0.000000200 24 6 0.000000214 0.000000489 -0.000001038 25 6 -0.000001302 -0.000000485 0.000004894 26 6 0.000000222 -0.000000221 -0.000001038 27 6 -0.000000042 0.000002312 -0.000000462 28 6 -0.000000040 0.000000827 -0.000000707 29 6 -0.000000106 0.000003446 -0.000000236 30 6 -0.000000151 0.000002632 -0.000000250 31 6 -0.000000098 0.000004069 -0.000000021 32 1 0.000000578 -0.000001839 -0.000002277 33 1 -0.000000169 -0.000001614 0.000001597 34 1 0.000000021 -0.000003183 0.000000846 35 1 0.000000389 0.000002210 -0.000002573 36 1 0.000000554 0.000001324 -0.000003206 37 1 0.000000909 0.000000713 -0.000004417 38 1 -0.000000459 0.000001411 0.000001895 39 1 -0.000000253 0.000002609 0.000000447 40 1 0.000000462 -0.000002879 -0.000001003 41 1 -0.000000241 0.000002781 0.000000265 42 1 -0.000000352 -0.000004152 0.000002919 43 1 0.000000499 -0.000003437 -0.000001775 44 1 -0.000001370 0.000000464 0.000006207 45 1 0.000000387 -0.000001650 -0.000001371 46 1 -0.000000137 0.000002867 -0.000000576 47 1 0.000000165 0.000000305 -0.000000713 48 1 -0.000000334 0.000004852 0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006207 RMS 0.000001821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000363 RMS 0.000000066 Search for a local minimum. Step number 198 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= -4.64D-11 DEPred=-2.22D-11 R= 2.09D+00 Trust test= 2.09D+00 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-5.81763598D-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: 0.51860 0.48140 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002306 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 -0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 -0.00000 -0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 0.00000 -0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 0.00000 -0.00000 0.00000 -0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 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0.00000 2.04019 R32 2.58625 -0.00000 -0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 0.00000 -0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 -0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 -0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 -0.00000 -0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 -0.00000 -0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 -0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 -0.00000 0.00000 -0.00000 0.00000 2.60994 R44 2.04206 -0.00000 0.00000 -0.00000 0.00000 2.04206 R45 2.61161 0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 -0.00000 -0.00000 0.00000 -0.00000 2.64378 R48 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 -0.00000 -0.00000 -0.00000 -0.00000 2.64145 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.683330D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747129 -1.563770 2.599349 2 9 0 -3.557640 -0.956624 1.729430 3 9 0 -6.923131 -0.957276 -1.513401 4 8 0 -0.782904 0.324091 -1.209761 5 7 0 -2.191446 1.985874 0.816345 6 7 0 1.565467 -1.040961 0.233167 7 7 0 -1.983730 2.729472 -0.291358 8 7 0 -3.807505 3.454270 0.812066 9 7 0 8.668236 0.759153 -1.745506 10 6 0 -1.504158 -0.181153 -0.113050 11 6 0 -0.862871 -1.542495 0.272655 12 6 0 -1.381601 0.814054 1.060324 13 6 0 -2.968662 -0.393863 -0.487143 14 6 0 -0.774668 -2.470210 -0.935769 15 6 0 0.493709 -1.360423 0.886709 16 6 0 -3.929640 -0.773783 0.442630 17 6 0 -3.407236 -0.212306 -1.795935 18 6 0 2.658688 -0.932241 1.061396 19 6 0 -5.260512 -0.969857 0.133250 20 6 0 -4.733913 -0.398499 -2.159670 21 6 0 -3.287267 2.421190 1.450468 22 6 0 2.399402 -1.179311 2.382289 23 6 0 -5.637026 -0.774496 -1.183373 24 6 0 3.956222 -0.572928 0.480103 25 6 0 -2.977922 3.597058 -0.246074 26 6 0 5.120888 -0.526497 1.254033 27 6 0 4.038280 -0.268071 -0.882546 28 6 0 6.333161 -0.183571 0.688087 29 6 0 5.245836 0.075469 -1.460242 30 6 0 6.401979 0.119877 -0.675901 31 6 0 7.652166 0.472716 -1.265722 32 1 0 -1.515926 -1.984387 1.025795 33 1 0 -0.339408 1.116157 1.146259 34 1 0 -1.705985 0.376727 1.999347 35 1 0 -0.102077 -2.047184 -1.677548 36 1 0 -1.756505 -2.606812 -1.385839 37 1 0 -0.393717 -3.443802 -0.632931 38 1 0 -1.027711 1.260003 -1.300210 39 1 0 -2.679611 0.076302 -2.539471 40 1 0 -5.971671 -1.260273 0.890818 41 1 0 -5.066801 -0.256783 -3.176835 42 1 0 -3.654543 1.967359 2.355630 43 1 0 3.074139 -1.158213 3.220544 44 1 0 -3.100056 4.356496 -1.000005 45 1 0 5.085382 -0.764334 2.307551 46 1 0 3.139041 -0.303985 -1.478841 47 1 0 7.227474 -0.151353 1.293093 48 1 0 5.300242 0.310007 -2.513427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433557 0.000000 3 F 8.724416 4.673594 0.000000 4 O 4.518224 4.240075 6.279848 0.000000 5 N 4.941083 3.370238 6.039759 2.974999 0.000000 6 N 2.557699 5.337804 8.666822 3.075754 4.859653 7 N 5.851983 4.488662 6.283565 2.841004 1.350219 8 N 7.008552 4.512203 5.880193 4.799377 2.183541 9 N 9.328327 12.825410 15.687280 9.476305 11.225001 10 C 3.786428 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118849 6.345016 2.384973 3.809212 12 C 3.543182 2.884121 6.361622 2.398289 1.445177 13 C 4.970133 2.361524 4.124132 2.411467 2.822463 14 C 3.954056 4.139947 6.358162 2.807714 4.993380 15 C 1.743189 4.157723 7.805931 2.976998 4.291004 16 C 5.210344 1.351913 3.580603 3.719902 3.282787 17 C 6.197074 3.606222 3.605042 2.741977 3.624107 18 C 2.533414 6.252167 9.921767 4.310578 5.665620 19 C 6.521206 2.334039 2.340068 4.850459 4.315336 20 C 7.351730 4.101246 2.350015 4.127340 4.583235 21 C 5.785861 3.400080 5.780835 4.212656 1.338818 22 C 1.710243 5.996847 10.106202 5.028928 5.791931 23 C 7.462532 3.583495 1.340296 4.976956 4.846704 24 C 3.971303 7.626675 11.067163 5.110734 6.667410 25 C 6.971842 4.997470 6.157334 4.056982 2.084033 26 C 4.692076 8.702176 12.365382 6.453569 7.744277 27 C 4.963276 8.061919 11.001160 4.868424 6.839298 28 C 6.063137 9.975468 13.460106 7.382272 8.797265 29 C 6.277400 9.420213 12.212827 6.039061 8.009099 30 C 6.748278 10.302353 13.394783 7.207583 8.919400 31 C 8.171021 11.690753 14.647372 8.436565 10.174544 32 H 2.788263 2.391652 6.061380 3.296075 4.032763 33 H 3.236362 3.872148 7.397184 2.524854 2.072510 34 H 3.184855 2.297675 6.429431 3.339645 2.055364 35 H 4.387105 4.973705 6.909531 2.511035 5.181749 36 H 4.820565 3.958802 5.425058 3.093396 5.111903 37 H 3.909435 4.666606 7.042108 3.831608 5.900306 38 H 5.131308 4.526887 6.302203 0.971618 2.522098 39 H 6.390607 4.478994 4.486488 2.329597 3.891821 40 H 6.939270 2.573523 2.603335 5.817727 4.983284 41 H 8.299054 5.180616 2.589144 4.749585 5.407648 42 H 5.648273 2.991854 5.848637 4.864016 2.123768 43 H 2.442404 6.800335 11.063274 6.058186 6.587249 44 H 7.925007 5.990696 6.566251 4.655478 3.121625 45 H 4.420937 8.664470 12.603225 6.927694 7.920831 46 H 4.892845 7.454159 10.083417 3.981022 6.239025 47 H 6.759889 10.823934 14.448721 8.405741 9.670113 48 H 7.098053 9.902943 12.329514 6.221287 8.367874 6 7 8 9 10 6 N 0.000000 7 N 5.204622 0.000000 8 N 7.029300 2.251451 0.000000 9 N 7.589788 10.929826 13.017256 0.000000 10 C 3.206515 2.955253 4.401993 10.345371 0.000000 11 C 2.479903 4.452430 5.824903 10.010622 1.553470 12 C 3.579173 2.420419 3.594076 10.434315 1.543458 13 C 4.636368 3.280800 4.147256 11.761391 1.526422 14 C 2.980838 5.377154 6.881314 10.012637 2.539450 15 C 1.295314 4.924712 6.456569 8.845567 2.526196 16 C 5.505584 4.074077 4.245920 12.878056 2.557919 17 C 5.434308 3.597802 4.517263 12.114591 2.540626 18 C 1.375832 6.065487 7.817627 6.845012 4.390073 19 C 6.827081 4.960104 4.705839 14.160834 3.846155 20 C 6.769093 4.564899 4.953108 13.458428 3.829779 21 C 6.084187 2.197318 1.321159 12.486419 3.520830 22 C 2.309396 6.452815 7.903251 7.752071 4.739285 23 C 7.345304 5.140045 5.021094 14.398215 4.310249 24 C 2.448620 6.839885 8.752370 5.378741 5.506457 25 C 6.510244 1.320293 1.352130 12.080356 4.057653 26 C 3.734683 7.966503 9.785604 4.820146 6.773435 27 C 2.820812 6.752731 8.847818 4.820413 5.596276 28 C 4.865488 8.866555 10.774153 3.501954 7.878160 29 C 4.202281 7.789521 9.926866 3.501660 6.887903 30 C 5.056263 8.790789 10.842776 2.586243 7.931861 31 C 6.448704 9.944486 12.022101 1.159586 9.251728 32 H 3.318629 4.916727 5.905592 10.905241 2.132782 33 H 3.019179 2.715387 4.195969 9.467176 2.150700 34 H 3.978898 3.295434 3.911176 11.036061 2.194125 35 H 2.728373 5.317761 7.084799 9.208612 2.809904 36 H 4.013549 5.452105 6.765656 10.960580 2.750908 37 H 3.219032 6.383895 7.831051 10.050952 3.485432 38 H 3.790812 2.022645 4.123564 9.719081 1.926988 39 H 5.191964 3.546487 4.890360 11.396065 2.708411 40 H 7.568954 5.763618 5.188134 15.011835 4.704352 41 H 7.498668 5.171946 5.591875 13.846735 4.699460 42 H 6.387750 3.221642 2.148695 13.043388 3.915946 43 H 3.348770 7.282142 8.627444 7.722168 5.747026 44 H 7.240190 2.096561 2.144317 12.328396 4.891199 45 H 4.095044 8.302611 9.955729 5.620065 7.044249 46 H 2.439311 6.070812 8.223578 5.636788 4.841464 47 H 5.828651 9.780384 11.619065 3.483949 8.844180 48 H 4.828814 7.990472 10.192956 3.483507 7.232075 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053864 0.000000 15 C 1.500173 2.876679 3.848340 2.482303 0.000000 16 C 3.166209 3.065172 1.390071 3.838188 4.484123 17 C 3.538681 3.648949 1.392209 3.573294 4.871563 18 C 3.660040 4.401531 5.861305 4.259337 2.213818 19 C 4.436958 4.368954 2.443201 4.849397 5.816468 20 C 4.712738 4.803816 2.431764 4.633091 6.126479 21 C 4.793301 2.523224 3.432254 5.994419 5.377192 22 C 3.901907 4.474045 6.137319 4.769764 2.429245 23 C 5.049990 5.066193 2.783843 5.155509 6.497265 24 C 4.920035 5.545514 6.994401 5.290150 3.574140 25 C 5.581892 3.464105 3.998206 6.491667 6.157275 26 C 6.148230 6.642060 8.275875 6.582616 4.716053 27 C 5.194221 5.858400 7.019217 5.293083 4.109438 28 C 7.334994 7.787899 9.378129 7.641130 5.960171 29 C 6.552636 7.128932 8.285238 6.557593 5.491145 30 C 7.512741 8.005028 9.386611 7.634156 6.288139 31 C 8.884454 9.334663 10.684527 8.932033 7.696549 32 H 1.090399 2.801877 2.632335 2.152491 2.108864 33 H 2.847038 1.088493 3.444000 4.169690 2.625814 34 H 2.715828 1.085470 2.893233 4.193722 3.015677 35 H 2.153325 4.161707 3.516795 1.086999 2.720664 36 H 2.163783 4.222155 2.678455 1.088682 3.432408 37 H 2.157582 4.687469 3.994211 1.088447 2.727140 38 H 3.217930 2.428216 2.676499 3.756506 3.736839 39 H 3.718750 3.897131 2.125242 3.561655 4.885984 40 H 5.153797 5.039873 3.415774 5.639965 6.466157 41 H 5.587939 5.716722 3.414003 5.323912 6.974932 42 H 4.944825 2.859055 3.758611 6.230489 5.517233 43 H 4.933333 5.330104 7.130682 5.814602 3.485154 44 H 6.436050 4.443752 4.779770 7.212174 7.011276 45 H 6.334670 6.772647 8.533182 6.911535 4.843302 46 H 4.540588 5.304109 6.188342 4.506060 3.702657 47 H 8.272258 8.666162 10.353224 8.624338 6.853510 48 H 7.012701 7.594260 8.542601 6.864630 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619217 6.743744 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081503 2.420999 0.000000 21 C 3.411192 4.181964 6.837488 4.138593 4.803803 22 C 6.632006 7.218705 1.368586 7.986009 8.492540 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888508 7.715627 1.466494 9.231795 9.083901 25 C 4.525962 4.134929 7.348156 5.119650 4.765484 26 C 9.090192 9.062556 2.502832 10.451134 10.430094 27 C 8.093182 7.501540 2.474532 9.380399 8.865632 28 C 10.282688 10.052190 3.768504 11.633544 11.429613 29 C 9.409118 8.664361 3.750663 10.677793 10.015450 30 C 10.430344 9.878538 4.258801 11.741207 11.246260 31 C 11.773294 11.093275 5.685438 13.068106 12.448819 32 H 2.762545 3.831382 4.305309 3.980933 4.797673 33 H 4.117855 4.453413 3.632040 5.440120 5.703948 34 H 2.948166 4.200641 4.652259 4.234415 5.202572 35 H 4.557076 3.782178 4.045582 5.572170 4.940092 36 H 3.380208 2.937133 5.318560 4.155156 3.786874 37 H 4.559449 4.569075 4.300681 5.512997 5.517436 38 H 3.949047 2.841756 4.896188 4.994366 4.150330 39 H 3.343374 1.079620 6.517732 3.859914 2.142392 40 H 2.146494 3.859172 8.638275 1.078888 3.402966 41 H 3.828962 2.159402 8.837535 3.391557 1.079594 42 H 3.353968 4.695486 7.066796 4.018127 5.210591 43 H 7.544369 8.250335 2.210335 8.890066 9.512599 44 H 5.393437 4.647774 8.085990 5.858486 5.159873 45 H 9.205902 9.448169 2.733119 10.573899 10.793908 46 H 7.340232 6.554593 2.660498 8.578736 7.902902 47 H 11.206779 11.074424 4.640827 12.568412 12.452206 48 H 9.752107 8.752587 4.615231 10.962321 10.065356 21 22 23 24 25 21 C 0.000000 22 C 6.794858 0.000000 23 C 4.761396 8.801250 0.000000 24 C 7.897751 2.531738 9.738490 0.000000 25 C 2.087250 7.657519 5.201909 8.123944 0.000000 26 C 8.912043 3.017551 11.033366 1.399133 9.211121 27 C 8.144858 3.765026 9.693220 1.398743 8.035634 28 C 9.995931 4.397303 12.130001 2.417581 10.092674 29 C 9.316033 4.943855 10.919514 2.418359 9.028066 30 C 10.183269 5.202022 12.082842 2.792499 10.012895 31 C 11.438768 6.605202 13.347844 4.219156 11.126542 32 H 4.767295 4.221140 4.829878 5.677535 5.908267 33 H 3.238136 3.781273 6.088227 4.663604 3.880105 34 H 2.642262 4.407051 5.187303 5.938900 4.126775 35 H 6.316350 4.846945 5.700843 4.826870 6.494388 36 H 5.972325 5.788620 4.296139 6.344578 6.424868 37 H 6.863767 4.692652 5.909354 5.329421 7.510092 38 H 3.744353 5.590721 5.039705 5.600780 3.221235 39 H 4.667693 7.183081 3.362910 7.319399 4.212408 40 H 4.590469 8.503288 2.156440 9.960130 5.817966 41 H 5.634732 9.354095 2.137071 9.741051 5.273032 42 H 1.077113 6.822939 4.896177 8.239806 3.143660 43 H 7.510844 1.076284 9.768630 2.937797 8.441415 44 H 3.128142 8.504652 5.726859 8.733899 1.077067 45 H 8.999078 2.718874 11.276377 2.156665 9.516281 46 H 7.569997 4.027603 8.793636 2.139527 7.359014 47 H 10.826011 5.055029 13.115508 3.397024 10.980424 48 H 9.690968 5.882259 11.071089 3.398115 9.190951 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798886 6.118555 8.060097 7.492984 8.367611 33 H 5.703049 5.019591 6.813398 6.250746 7.054015 34 H 6.926580 6.458921 8.164631 7.770928 8.541780 35 H 6.179484 4.576006 7.105038 5.757868 6.928361 36 H 7.654749 6.269175 8.695745 7.498863 8.631321 37 H 6.517835 5.458038 7.591119 6.698826 7.673534 38 H 6.893549 5.307892 7.760133 6.386401 7.542541 39 H 8.694931 6.927774 9.576780 7.998590 9.270925 40 H 11.122735 10.214129 12.353513 11.538811 12.548571 41 H 11.112801 9.389696 12.037529 10.459807 11.744336 42 H 9.189180 8.640744 10.351881 9.866959 10.664755 43 H 2.907819 4.307815 4.240812 5.305469 5.281128 44 H 9.823860 8.506248 10.604124 9.391108 10.408777 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372390 3.318446 0.000000 34 H 9.911855 2.561014 1.772582 0.000000 35 H 8.163809 3.051389 4.246991 4.686942 0.000000 36 H 9.900556 2.502253 4.720189 4.512599 1.770709 37 H 8.970828 2.478026 4.895067 4.821553 1.768282 38 H 8.715576 4.021781 2.545518 3.482429 3.454949 39 H 10.417542 4.279220 4.488034 4.651782 3.449027 40 H 13.901901 4.516218 6.118420 4.701563 6.455066 41 H 12.882416 5.766751 6.551515 6.203973 5.486518 42 H 11.966194 4.685984 3.630047 2.540458 6.708434 43 H 6.613988 5.154434 4.596490 5.166909 5.905076 44 H 11.435236 6.842523 4.767329 5.174756 7.103102 45 H 4.570224 6.834376 5.857746 6.893451 6.666067 46 H 4.584428 5.546681 4.583400 6.002952 3.685522 47 H 2.667837 8.937478 7.673711 8.976879 8.132724 48 H 2.667356 8.015640 6.771176 8.334075 5.953158 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935827 4.793015 0.000000 39 H 3.063020 4.609917 2.380271 0.000000 40 H 4.976340 6.180872 5.966167 4.938723 0.000000 41 H 4.437156 6.202117 4.704956 2.493162 4.286208 42 H 6.206785 6.988930 4.556947 5.337471 4.234662 43 H 6.830252 5.665617 6.565833 8.234527 9.341559 44 H 7.102228 8.264602 3.738048 4.568018 6.585551 45 H 7.990449 6.771005 7.381313 9.192138 11.158473 46 H 5.410918 4.801499 4.454188 5.926741 9.462286 47 H 9.691122 8.522461 8.767281 10.625003 13.251753 48 H 7.718612 7.074497 6.512862 7.983316 11.879002 41 42 43 44 45 41 H 0.000000 42 H 6.127760 0.000000 43 H 10.392975 7.469434 0.000000 44 H 5.467084 4.156406 9.292240 0.000000 45 H 11.550018 9.157005 2.243612 10.206087 0.000000 46 H 8.379812 8.124959 4.776834 7.802288 4.282164 47 H 13.082070 11.137155 4.688180 11.499429 2.448148 48 H 10.403698 10.326795 6.323736 9.446138 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901101 0.0620182 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3309927488 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2911772728 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1121. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3306 2786. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 756. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2703 41. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000640 -0.000003262 -0.000002002 2 9 0.000000408 -0.000003319 -0.000000798 3 9 0.000000136 0.000000050 -0.000000523 4 8 -0.000000206 0.000001344 0.000000637 5 7 -0.000000495 -0.000001779 0.000003047 6 7 0.000000301 0.000000134 -0.000001394 7 7 -0.000000790 -0.000000126 0.000003834 8 7 -0.000000867 -0.000002222 0.000005056 9 7 -0.000000381 0.000004779 0.000000369 10 6 0.000000031 -0.000000279 0.000000019 11 6 0.000000439 -0.000000634 -0.000001872 12 6 -0.000000139 -0.000001871 0.000001334 13 6 0.000000076 -0.000000192 -0.000000120 14 6 0.000000594 0.000001036 -0.000003095 15 6 0.000000432 -0.000001043 -0.000001717 16 6 0.000000185 -0.000001723 -0.000000543 17 6 -0.000000162 0.000001422 0.000000102 18 6 0.000000321 -0.000000676 -0.000001374 19 6 0.000000239 -0.000001673 -0.000000726 20 6 -0.000000124 0.000001520 0.000000046 21 6 -0.000000701 -0.000002738 0.000003616 22 6 0.000000509 -0.000002487 -0.000001650 23 6 0.000000098 -0.000000028 -0.000000405 24 6 0.000000177 0.000000481 -0.000000987 25 6 -0.000001142 -0.000000512 0.000005253 26 6 0.000000228 -0.000000224 -0.000001005 27 6 -0.000000025 0.000002309 -0.000000590 28 6 0.000000106 0.000000893 -0.000000711 29 6 -0.000000144 0.000003420 -0.000000224 30 6 -0.000000105 0.000002718 -0.000000296 31 6 -0.000000346 0.000003825 0.000000117 32 1 0.000000616 -0.000001804 -0.000002367 33 1 -0.000000230 -0.000001619 0.000001646 34 1 0.000000038 -0.000003148 0.000000795 35 1 0.000000399 0.000002193 -0.000002578 36 1 0.000000587 0.000001342 -0.000003182 37 1 0.000000892 0.000000726 -0.000004416 38 1 -0.000000509 0.000001461 0.000001897 39 1 -0.000000269 0.000002617 0.000000470 40 1 0.000000413 -0.000002885 -0.000001019 41 1 -0.000000229 0.000002787 0.000000244 42 1 -0.000000362 -0.000004192 0.000003075 43 1 0.000000591 -0.000003426 -0.000001675 44 1 -0.000001340 0.000000429 0.000006213 45 1 0.000000392 -0.000001632 -0.000001333 46 1 -0.000000068 0.000002849 -0.000000547 47 1 0.000000128 0.000000323 -0.000000706 48 1 -0.000000340 0.000004838 0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006213 RMS 0.000001817 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 0.000000017 Search for a local minimum. Step number 199 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 DE= -9.09D-12 DEPred=-1.68D-11 R= 5.40D-01 Trust test= 5.40D-01 RLast= 7.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-2.73945896D-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= 1.41320465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001098 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 -0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 -0.00000 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0.00713 -0.00000 0.00000 -0.00000 -0.00000 0.00713 D103 0.00222 0.00000 0.00000 -0.00000 -0.00000 0.00222 D104 -3.13416 -0.00000 0.00000 -0.00000 -0.00000 -3.13416 D105 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D106 0.00050 -0.00000 0.00000 0.00000 0.00000 0.00050 D107 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D108 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D109 -0.00167 -0.00000 0.00000 0.00000 0.00000 -0.00166 D110 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D111 3.13478 0.00000 0.00000 0.00000 0.00000 3.13478 D112 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D113 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D114 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D115 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D120 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D121 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 -0.00000 0.00000 0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.228810D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563773 2.599346 2 9 0 -3.557640 -0.956628 1.729429 3 9 0 -6.923132 -0.957273 -1.513400 4 8 0 -0.782905 0.324094 -1.209761 5 7 0 -2.191446 1.985873 0.816349 6 7 0 1.565467 -1.040962 0.233164 7 7 0 -1.983730 2.729473 -0.291353 8 7 0 -3.807505 3.454269 0.812074 9 7 0 8.668239 0.759149 -1.745504 10 6 0 -1.504159 -0.181152 -0.113050 11 6 0 -0.862871 -1.542495 0.272651 12 6 0 -1.381600 0.814053 1.060325 13 6 0 -2.968663 -0.393862 -0.487144 14 6 0 -0.774668 -2.470207 -0.935775 15 6 0 0.493709 -1.360424 0.886705 16 6 0 -3.929640 -0.773784 0.442630 17 6 0 -3.407237 -0.212302 -1.795935 18 6 0 2.658687 -0.932241 1.061394 19 6 0 -5.260512 -0.969857 0.133250 20 6 0 -4.733915 -0.398495 -2.159669 21 6 0 -3.287267 2.421187 1.450473 22 6 0 2.399401 -1.179312 2.382286 23 6 0 -5.637027 -0.774494 -1.183373 24 6 0 3.956222 -0.572928 0.480101 25 6 0 -2.977922 3.597059 -0.246066 26 6 0 5.120884 -0.526477 1.254037 27 6 0 4.038286 -0.268092 -0.882551 28 6 0 6.333158 -0.183552 0.688092 29 6 0 5.245842 0.075447 -1.460247 30 6 0 6.401980 0.119875 -0.675901 31 6 0 7.652168 0.472713 -1.265720 32 1 0 -1.515926 -1.984390 1.025790 33 1 0 -0.339408 1.116155 1.146260 34 1 0 -1.705984 0.376724 1.999348 35 1 0 -0.102076 -2.047180 -1.677552 36 1 0 -1.756505 -2.606808 -1.385846 37 1 0 -0.393718 -3.443800 -0.632938 38 1 0 -1.027712 1.260006 -1.300209 39 1 0 -2.679613 0.076308 -2.539470 40 1 0 -5.971671 -1.260275 0.890817 41 1 0 -5.066803 -0.256776 -3.176833 42 1 0 -3.654542 1.967355 2.355634 43 1 0 3.074138 -1.158215 3.220542 44 1 0 -3.100057 4.356497 -0.999996 45 1 0 5.085374 -0.764296 2.307559 46 1 0 3.139050 -0.304021 -1.478851 47 1 0 7.227467 -0.151318 1.293102 48 1 0 5.300252 0.309969 -2.513435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433555 0.000000 3 F 8.724415 4.673594 0.000000 4 O 4.518223 4.240076 6.279848 0.000000 5 N 4.941081 3.370239 6.039760 2.975000 0.000000 6 N 2.557699 5.337804 8.666823 3.075754 4.859654 7 N 5.851981 4.488662 6.283565 2.841004 1.350219 8 N 7.008550 4.512204 5.880192 4.799377 2.183541 9 N 9.328327 12.825411 15.687283 9.476308 11.225004 10 C 3.786426 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118850 6.345016 2.384973 3.809213 12 C 3.543180 2.884121 6.361622 2.398289 1.445177 13 C 4.970132 2.361524 4.124132 2.411467 2.822463 14 C 3.954057 4.139947 6.358162 2.807713 4.993380 15 C 1.743189 4.157723 7.805931 2.976998 4.291004 16 C 5.210342 1.351913 3.580603 3.719902 3.282787 17 C 6.197074 3.606222 3.605042 2.741977 3.624107 18 C 2.533414 6.252167 9.921767 4.310578 5.665619 19 C 6.521205 2.334039 2.340068 4.850459 4.315337 20 C 7.351730 4.101246 2.350015 4.127340 4.583235 21 C 5.785858 3.400081 5.780835 4.212656 1.338818 22 C 1.710243 5.996845 10.106201 5.028927 5.791928 23 C 7.462530 3.583495 1.340296 4.976956 4.846704 24 C 3.971304 7.626675 11.067164 5.110735 6.667410 25 C 6.971840 4.997471 6.157334 4.056983 2.084033 26 C 4.692076 8.702173 12.365380 6.453565 7.744266 27 C 4.963276 8.061924 11.001165 4.868432 6.839311 28 C 6.063136 9.975465 13.460105 7.382269 8.797257 29 C 6.277400 9.420218 12.212832 6.039069 8.009112 30 C 6.748278 10.302354 13.394785 7.207586 8.919402 31 C 8.171021 11.690754 14.647375 8.436568 10.174547 32 H 2.788263 2.391652 6.061380 3.296074 4.032763 33 H 3.236360 3.872148 7.397184 2.524854 2.072510 34 H 3.184852 2.297675 6.429431 3.339645 2.055364 35 H 4.387105 4.973706 6.909533 2.511035 5.181750 36 H 4.820566 3.958803 5.425059 3.093394 5.111903 37 H 3.909437 4.666606 7.042108 3.831607 5.900306 38 H 5.131306 4.526887 6.302203 0.971618 2.522098 39 H 6.390606 4.478995 4.486488 2.329597 3.891821 40 H 6.939269 2.573523 2.603334 5.817727 4.983285 41 H 8.299053 5.180616 2.589144 4.749586 5.407648 42 H 5.648270 2.991855 5.848637 4.864016 2.123768 43 H 2.442404 6.800333 11.063273 6.058185 6.587246 44 H 7.925004 5.990696 6.566251 4.655478 3.121625 45 H 4.420936 8.664463 12.603221 6.927686 7.920811 46 H 4.892847 7.454167 10.083424 3.981038 6.239050 47 H 6.759889 10.823929 14.448719 8.405736 9.670099 48 H 7.098054 9.902950 12.329521 6.221299 8.367895 6 7 8 9 10 6 N 0.000000 7 N 5.204623 0.000000 8 N 7.029301 2.251452 0.000000 9 N 7.589789 10.929830 13.017261 0.000000 10 C 3.206515 2.955253 4.401993 10.345373 0.000000 11 C 2.479903 4.452430 5.824903 10.010623 1.553470 12 C 3.579173 2.420419 3.594076 10.434317 1.543458 13 C 4.636369 3.280800 4.147256 11.761394 1.526422 14 C 2.980838 5.377154 6.881314 10.012637 2.539450 15 C 1.295314 4.924712 6.456569 8.845568 2.526196 16 C 5.505585 4.074077 4.245920 12.878058 2.557920 17 C 5.434309 3.597802 4.517263 12.114594 2.540626 18 C 1.375832 6.065486 7.817626 6.845012 4.390073 19 C 6.827081 4.960104 4.705839 14.160837 3.846156 20 C 6.769094 4.564899 4.953108 13.458432 3.829779 21 C 6.084188 2.197318 1.321159 12.486423 3.520830 22 C 2.309396 6.452812 7.903248 7.752071 4.739284 23 C 7.345305 5.140044 5.021094 14.398219 4.310249 24 C 2.448620 6.839885 8.752370 5.378741 5.506458 25 C 6.510245 1.320293 1.352130 12.080361 4.057653 26 C 3.734684 7.966492 9.785592 4.820146 6.773431 27 C 2.820812 6.752747 8.847833 4.820413 5.596283 28 C 4.865489 8.866547 10.774143 3.501954 7.878157 29 C 4.202281 7.789537 9.926881 3.501660 6.887909 30 C 5.056263 8.790792 10.842779 2.586243 7.931863 31 C 6.448705 9.944491 12.022105 1.159586 9.251730 32 H 3.318629 4.916727 5.905592 10.905242 2.132782 33 H 3.019179 2.715387 4.195969 9.467178 2.150701 34 H 3.978898 3.295434 3.911176 11.036062 2.194125 35 H 2.728372 5.317762 7.084800 9.208612 2.809905 36 H 4.013548 5.452104 6.765656 10.960580 2.750908 37 H 3.219033 6.383895 7.831051 10.050952 3.485432 38 H 3.790813 2.022646 4.123564 9.719085 1.926988 39 H 5.191965 3.546487 4.890359 11.396069 2.708411 40 H 7.568954 5.763618 5.188135 15.011837 4.704352 41 H 7.498670 5.171945 5.591875 13.846740 4.699460 42 H 6.387750 3.221642 2.148695 13.043391 3.915946 43 H 3.348770 7.282140 8.627441 7.722167 5.747025 44 H 7.240191 2.096561 2.144317 12.328402 4.891199 45 H 4.095046 8.302590 9.955705 5.620064 7.044242 46 H 2.439311 6.070841 8.223606 5.636787 4.841476 47 H 5.828651 9.780369 11.619047 3.483949 8.844176 48 H 4.828814 7.990497 10.192981 3.483507 7.232085 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053865 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166209 3.065172 1.390071 3.838189 4.484123 17 C 3.538681 3.648949 1.392209 3.573295 4.871563 18 C 3.660040 4.401530 5.861305 4.259337 2.213818 19 C 4.436958 4.368954 2.443201 4.849398 5.816468 20 C 4.712738 4.803816 2.431764 4.633092 6.126479 21 C 4.793301 2.523224 3.432254 5.994419 5.377192 22 C 3.901907 4.474042 6.137318 4.769765 2.429245 23 C 5.049990 5.066193 2.783843 5.155510 6.497265 24 C 4.920036 5.545514 6.994402 5.290151 3.574140 25 C 5.581893 3.464105 3.998206 6.491667 6.157275 26 C 6.148230 6.642052 8.275873 6.582621 4.716053 27 C 5.194221 5.858410 7.019223 5.293078 4.109439 28 C 7.334994 7.787892 9.378127 7.641134 5.960171 29 C 6.552636 7.128942 8.285244 6.557589 5.491146 30 C 7.512741 8.005029 9.386613 7.634156 6.288139 31 C 8.884455 9.334665 10.684530 8.932033 7.696549 32 H 1.090399 2.801877 2.632335 2.152491 2.108864 33 H 2.847038 1.088493 3.444001 4.169690 2.625813 34 H 2.715828 1.085470 2.893234 4.193722 3.015677 35 H 2.153325 4.161708 3.516796 1.086999 2.720664 36 H 2.163783 4.222155 2.678455 1.088682 3.432408 37 H 2.157582 4.687469 3.994211 1.088447 2.727141 38 H 3.217930 2.428216 2.676499 3.756505 3.736839 39 H 3.718750 3.897131 2.125242 3.561656 4.885985 40 H 5.153797 5.039873 3.415774 5.639966 6.466157 41 H 5.587939 5.716722 3.414003 5.323913 6.974932 42 H 4.944825 2.859055 3.758611 6.230489 5.517232 43 H 4.933332 5.330101 7.130681 5.814602 3.485154 44 H 6.436050 4.443752 4.779769 7.212174 7.011276 45 H 6.334671 6.772631 8.533176 6.911544 4.843303 46 H 4.540589 5.304128 6.188352 4.506050 3.702657 47 H 8.272259 8.666151 10.353220 8.624344 6.853510 48 H 7.012702 7.594275 8.542610 6.864623 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619217 6.743744 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081504 2.420999 0.000000 21 C 3.411192 4.181963 6.837487 4.138593 4.803803 22 C 6.632004 7.218705 1.368586 7.986007 8.492540 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888508 7.715629 1.466494 9.231796 9.083903 25 C 4.525963 4.134928 7.348155 5.119650 4.765484 26 C 9.090189 9.062555 2.502832 10.451131 10.430093 27 C 8.093187 7.501547 2.474532 9.380404 8.865638 28 C 10.282686 10.052190 3.768504 11.633543 11.429612 29 C 9.409123 8.664368 3.750664 10.677798 10.015456 30 C 10.430346 9.878541 4.258801 11.741208 11.246263 31 C 11.773296 11.093278 5.685438 13.068108 12.448823 32 H 2.762545 3.831382 4.305309 3.980933 4.797672 33 H 4.117855 4.453413 3.632038 5.440120 5.703948 34 H 2.948166 4.200641 4.652258 4.234415 5.202572 35 H 4.557077 3.782180 4.045582 5.572171 4.940094 36 H 3.380209 2.937133 5.318560 4.155157 3.786874 37 H 4.559449 4.569075 4.300682 5.512996 5.517436 38 H 3.949048 2.841756 4.896188 4.994366 4.150330 39 H 3.343374 1.079620 6.517733 3.859914 2.142392 40 H 2.146494 3.859172 8.638275 1.078888 3.402966 41 H 3.828962 2.159402 8.837535 3.391557 1.079593 42 H 3.353969 4.695486 7.066794 4.018127 5.210591 43 H 7.544368 8.250335 2.210336 8.890065 9.512599 44 H 5.393438 4.647774 8.085989 5.858487 5.159872 45 H 9.205896 9.448164 2.733119 10.573894 10.793904 46 H 7.340241 6.554604 2.660499 8.578744 7.902911 47 H 11.206775 11.074422 4.640828 12.568409 12.452204 48 H 9.752115 8.752596 4.615231 10.962328 10.065365 21 22 23 24 25 21 C 0.000000 22 C 6.794855 0.000000 23 C 4.761396 8.801249 0.000000 24 C 7.897751 2.531738 9.738491 0.000000 25 C 2.087250 7.657517 5.201909 8.123944 0.000000 26 C 8.912032 3.017550 11.033365 1.399133 9.211109 27 C 8.144872 3.765027 9.693225 1.398743 8.035650 28 C 9.995922 4.397303 12.130001 2.417581 10.092665 29 C 9.316047 4.943855 10.919519 2.418359 9.028083 30 C 10.183271 5.202022 12.082844 2.792499 10.012899 31 C 11.438771 6.605202 13.347847 4.219156 11.126547 32 H 4.767295 4.221140 4.829878 5.677535 5.908267 33 H 3.238136 3.781270 6.088227 4.663604 3.880106 34 H 2.642262 4.407049 5.187303 5.938899 4.126775 35 H 6.316351 4.846945 5.700845 4.826870 6.494388 36 H 5.972325 5.788620 4.296140 6.344579 6.424867 37 H 6.863767 4.692654 5.909354 5.329422 7.510092 38 H 3.744353 5.590719 5.039705 5.600781 3.221235 39 H 4.667692 7.183081 3.362910 7.319400 4.212408 40 H 4.590469 8.503287 2.156440 9.960131 5.817966 41 H 5.634731 9.354095 2.137071 9.741053 5.273031 42 H 1.077113 6.822936 4.896177 8.239805 3.143660 43 H 7.510841 1.076284 9.768629 2.937797 8.441412 44 H 3.128142 8.504649 5.726859 8.733899 1.077067 45 H 8.999056 2.718873 11.276373 2.156666 9.516258 46 H 7.570022 4.027604 8.793644 2.139527 7.359044 47 H 10.825995 5.055029 13.115506 3.397024 10.980407 48 H 9.690990 5.882260 11.071097 3.398115 9.190979 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798887 6.118555 8.060098 7.492984 8.367612 33 H 5.703038 5.019603 6.813390 6.250757 7.054017 34 H 6.926571 6.458929 8.164625 7.770936 8.541780 35 H 6.179488 4.576000 7.105042 5.757864 6.928361 36 H 7.654753 6.269171 8.695748 7.498859 8.631321 37 H 6.517844 5.458030 7.591126 6.698819 7.673535 38 H 6.893542 5.307904 7.760129 6.386413 7.542545 39 H 8.694930 6.927781 9.576780 7.998597 9.270929 40 H 11.122733 10.214133 12.353512 11.538816 12.548573 41 H 11.112800 9.389702 12.037530 10.459813 11.744340 42 H 9.189169 8.640756 10.351872 9.866970 10.664757 43 H 2.907818 4.307816 4.240811 5.305469 5.281128 44 H 9.823848 8.506266 10.604114 9.391126 10.408781 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372392 3.318446 0.000000 34 H 9.911856 2.561014 1.772582 0.000000 35 H 8.163808 3.051389 4.246991 4.686942 0.000000 36 H 9.900556 2.502253 4.720188 4.512599 1.770709 37 H 8.970829 2.478026 4.895067 4.821553 1.768282 38 H 8.715580 4.021781 2.545519 3.482430 3.454949 39 H 10.417546 4.279220 4.488034 4.651782 3.449029 40 H 13.901903 4.516218 6.118420 4.701563 6.455067 41 H 12.882420 5.766751 6.551515 6.203973 5.486521 42 H 11.966196 4.685984 3.630047 2.540458 6.708435 43 H 6.613988 5.154434 4.596487 5.166906 5.905076 44 H 11.435241 6.842523 4.767329 5.174756 7.103102 45 H 4.570224 6.834378 5.857727 6.893436 6.666074 46 H 4.584428 5.546681 4.583423 6.002968 3.685510 47 H 2.667837 8.937479 7.673698 8.976868 8.132729 48 H 2.667356 8.015640 6.771194 8.334087 5.953150 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935825 4.793014 0.000000 39 H 3.063019 4.609918 2.380270 0.000000 40 H 4.976341 6.180872 5.966167 4.938723 0.000000 41 H 4.437157 6.202117 4.704956 2.493162 4.286208 42 H 6.206785 6.988930 4.556947 5.337471 4.234663 43 H 6.830252 5.665619 6.565832 8.234527 9.341558 44 H 7.102227 8.264602 3.738048 4.568017 6.585551 45 H 7.990457 6.771020 7.381301 9.192134 11.158468 46 H 5.410909 4.801482 4.454210 5.926752 9.462293 47 H 9.691128 8.522472 8.767273 10.625001 13.251750 48 H 7.718605 7.074485 6.512880 7.983327 11.879009 41 42 43 44 45 41 H 0.000000 42 H 6.127759 0.000000 43 H 10.392975 7.469430 0.000000 44 H 5.467083 4.156406 9.292238 0.000000 45 H 11.550015 9.156984 2.243609 10.206063 0.000000 46 H 8.379821 8.124981 4.776835 7.802319 4.282164 47 H 13.082069 11.137139 4.688178 11.499411 2.448148 48 H 10.403707 10.326815 6.323737 9.446168 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901103 0.0620181 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3309051512 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2910896760 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2786. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2445 686. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2786. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 1457 486. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 3 cycles NFock= 3 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 0.000000731 -0.000003192 -0.000002028 2 9 0.000000397 -0.000003318 -0.000000862 3 9 0.000000067 0.000000041 -0.000000555 4 8 -0.000000245 0.000001447 0.000000605 5 7 -0.000000701 -0.000001767 0.000003022 6 7 0.000000311 0.000000159 -0.000001513 7 7 -0.000000770 -0.000000125 0.000003961 8 7 -0.000000916 -0.000002215 0.000005122 9 7 -0.000000380 0.000004759 0.000000371 10 6 -0.000000015 -0.000000279 0.000000040 11 6 0.000000430 -0.000000649 -0.000001904 12 6 -0.000000161 -0.000001837 0.000001332 13 6 0.000000024 -0.000000205 -0.000000100 14 6 0.000000579 0.000001033 -0.000003069 15 6 0.000000382 -0.000001093 -0.000001643 16 6 0.000000299 -0.000001681 -0.000000539 17 6 -0.000000107 0.000001419 0.000000157 18 6 0.000000363 -0.000000674 -0.000001148 19 6 0.000000224 -0.000001679 -0.000000712 20 6 -0.000000078 0.000001535 -0.000000007 21 6 -0.000000478 -0.000002859 0.000003654 22 6 0.000000465 -0.000002542 -0.000001669 23 6 0.000000116 -0.000000037 -0.000000338 24 6 0.000000186 0.000000476 -0.000000988 25 6 -0.000001087 -0.000000522 0.000005081 26 6 0.000000276 -0.000000225 -0.000001026 27 6 -0.000000028 0.000002331 -0.000000587 28 6 0.000000053 0.000000866 -0.000000756 29 6 -0.000000086 0.000003449 -0.000000204 30 6 -0.000000075 0.000002701 -0.000000272 31 6 -0.000000375 0.000003861 0.000000124 32 1 0.000000620 -0.000001811 -0.000002352 33 1 -0.000000230 -0.000001628 0.000001635 34 1 0.000000040 -0.000003156 0.000000792 35 1 0.000000404 0.000002204 -0.000002587 36 1 0.000000582 0.000001338 -0.000003188 37 1 0.000000899 0.000000716 -0.000004418 38 1 -0.000000486 0.000001416 0.000001897 39 1 -0.000000271 0.000002611 0.000000466 40 1 0.000000420 -0.000002884 -0.000001013 41 1 -0.000000240 0.000002785 0.000000238 42 1 -0.000000374 -0.000004169 0.000003039 43 1 0.000000552 -0.000003428 -0.000001729 44 1 -0.000001361 0.000000461 0.000006199 45 1 0.000000387 -0.000001656 -0.000001345 46 1 -0.000000106 0.000002868 -0.000000561 47 1 0.000000119 0.000000300 -0.000000715 48 1 -0.000000353 0.000004856 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006199 RMS 0.000001818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000032 Search for a local minimum. Step number 200 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= -9.09D-12 DEPred=-1.23D-12 R= 7.40D+00 Trust test= 7.40D+00 RLast= 3.64D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-2.10250095D-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= 1.41320465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003923 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 -0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 -0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 -0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 -0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 -0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 -0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 -0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 -0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 -0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 0.00000 0.00000 0.00000 0.00000 1.86440 A3 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A4 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A5 2.26836 0.00000 0.00000 0.00000 0.00000 2.26836 A6 1.95327 -0.00000 0.00000 -0.00000 -0.00000 1.95327 A7 1.79047 0.00000 0.00000 0.00000 0.00000 1.79047 A8 1.79172 0.00000 0.00000 0.00000 0.00000 1.79172 A9 1.87203 0.00000 0.00000 0.00000 0.00000 1.87204 A10 1.89699 -0.00000 0.00000 -0.00000 -0.00000 1.89699 A11 1.92939 0.00000 0.00000 -0.00000 -0.00000 1.92939 A12 1.92145 0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91219 -0.00000 0.00000 -0.00000 -0.00000 1.91219 A14 1.93088 -0.00000 0.00000 0.00000 0.00000 1.93088 A15 1.93906 -0.00000 0.00000 0.00000 0.00000 1.93906 A16 1.94826 0.00000 0.00000 -0.00000 -0.00000 1.94826 A17 1.85396 0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92373 -0.00000 0.00000 0.00000 0.00000 1.92373 A19 1.91261 0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.88394 -0.00000 0.00000 -0.00000 -0.00000 1.88394 A21 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A22 1.90162 0.00000 0.00000 -0.00000 -0.00000 1.90162 A23 1.88101 0.00000 0.00000 0.00000 0.00000 1.88101 A24 1.89125 0.00000 0.00000 -0.00000 -0.00000 1.89125 A25 1.95427 0.00000 0.00000 0.00000 0.00000 1.95427 A26 1.90673 -0.00000 0.00000 0.00000 0.00000 1.90673 A27 2.13819 -0.00000 0.00000 -0.00000 -0.00000 2.13819 A28 2.11118 0.00000 0.00000 0.00000 0.00000 2.11118 A29 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 A30 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A31 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 A32 1.92164 -0.00000 0.00000 0.00000 0.00000 1.92164 A33 1.90154 0.00000 0.00000 -0.00000 -0.00000 1.90154 A34 1.89801 0.00000 0.00000 -0.00000 -0.00000 1.89801 A35 1.89487 -0.00000 0.00000 -0.00000 -0.00000 1.89487 A36 1.98688 -0.00000 0.00000 0.00000 0.00000 1.98688 A37 2.11701 -0.00000 0.00000 0.00000 0.00000 2.11701 A38 2.17928 0.00000 0.00000 -0.00000 -0.00000 2.17928 A39 2.07532 -0.00000 0.00000 -0.00000 -0.00000 2.07532 A40 2.04815 0.00000 0.00000 -0.00000 -0.00000 2.04815 A41 2.15969 0.00000 0.00000 0.00000 0.00000 2.15969 A42 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A43 2.06007 0.00000 0.00000 0.00000 0.00000 2.06007 A44 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A45 2.00006 0.00000 0.00000 0.00000 0.00000 2.00006 A46 2.07577 -0.00000 0.00000 -0.00000 -0.00000 2.07577 A47 2.20735 0.00000 0.00000 0.00000 0.00000 2.20735 A48 2.04396 -0.00000 0.00000 -0.00000 -0.00000 2.04396 A49 2.11342 -0.00000 0.00000 -0.00000 -0.00000 2.11342 A50 2.12580 0.00000 0.00000 0.00000 0.00000 2.12580 A51 2.06677 -0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12228 0.00000 0.00000 0.00000 0.00000 2.12228 A53 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A54 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A55 2.14138 0.00000 0.00000 0.00000 0.00000 2.14138 A56 2.21589 -0.00000 0.00000 -0.00000 -0.00000 2.21589 A57 1.92422 0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10740 -0.00000 0.00000 0.00000 0.00000 2.10740 A59 2.25156 -0.00000 0.00000 -0.00000 -0.00000 2.25156 A60 2.06724 0.00000 0.00000 0.00000 0.00000 2.06724 A61 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A62 2.13285 -0.00000 0.00000 0.00000 0.00000 2.13285 A63 2.12396 0.00000 0.00000 0.00000 0.00000 2.12396 A64 2.08457 0.00000 0.00000 -0.00000 -0.00000 2.08456 A65 2.07466 -0.00000 0.00000 0.00000 0.00000 2.07466 A66 2.00363 -0.00000 0.00000 -0.00000 -0.00000 2.00363 A67 2.12317 0.00000 0.00000 0.00000 0.00000 2.12317 A68 2.15637 0.00000 0.00000 -0.00000 -0.00000 2.15637 A69 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10857 A70 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A71 2.07486 0.00000 0.00000 0.00000 0.00000 2.07486 A72 2.10908 -0.00000 0.00000 -0.00000 -0.00000 2.10908 A73 2.07370 0.00000 0.00000 -0.00000 -0.00000 2.07370 A74 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A75 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A76 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A77 2.09308 -0.00000 0.00000 -0.00000 -0.00000 2.09308 A78 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A79 2.10072 -0.00000 0.00000 -0.00000 -0.00000 2.10072 A80 2.09262 0.00000 0.00000 -0.00000 -0.00000 2.09262 A81 2.09381 -0.00000 0.00000 0.00000 0.00000 2.09381 A82 2.09419 0.00000 0.00000 -0.00000 -0.00000 2.09419 A83 2.09518 -0.00000 0.00000 -0.00000 -0.00000 2.09518 A84 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 A85 3.14202 0.00000 0.00000 0.00000 0.00000 3.14203 D1 0.00568 -0.00000 0.00000 -0.00000 -0.00000 0.00568 D2 -3.13061 -0.00000 0.00000 -0.00000 -0.00000 -3.13061 D3 -0.00497 0.00000 0.00000 0.00000 0.00000 -0.00497 D4 3.13808 0.00000 0.00000 -0.00001 -0.00001 3.13808 D5 -2.89022 -0.00000 0.00000 0.00000 0.00000 -2.89022 D6 -0.81325 0.00000 0.00000 0.00000 0.00000 -0.81325 D7 1.30911 0.00000 0.00000 0.00000 0.00000 1.30911 D8 3.02681 -0.00000 0.00000 0.00000 0.00000 3.02681 D9 0.01442 -0.00000 0.00000 -0.00000 -0.00000 0.01442 D10 -1.01124 0.00000 0.00000 -0.00000 -0.00000 -1.01124 D11 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0.00001 0.00714 D103 0.00222 -0.00000 0.00000 0.00000 0.00000 0.00222 D104 -3.13416 0.00000 0.00000 0.00001 0.00001 -3.13415 D105 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D106 0.00050 0.00000 0.00000 -0.00000 -0.00000 0.00050 D107 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D108 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D109 -0.00166 0.00000 0.00000 -0.00000 -0.00000 -0.00167 D110 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D111 3.13478 -0.00000 0.00000 -0.00001 -0.00001 3.13478 D112 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D113 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D114 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D115 3.13999 -0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D120 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000263 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.481712D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747129 -1.563769 2.599356 2 9 0 -3.557640 -0.956611 1.729434 3 9 0 -6.923130 -0.957281 -1.513399 4 8 0 -0.782902 0.324082 -1.209764 5 7 0 -2.191443 1.985877 0.816333 6 7 0 1.565466 -1.040961 0.233174 7 7 0 -1.983725 2.729469 -0.291374 8 7 0 -3.807498 3.454277 0.812047 9 7 0 8.668227 0.759169 -1.745508 10 6 0 -1.504157 -0.181156 -0.113050 11 6 0 -0.862871 -1.542496 0.272663 12 6 0 -1.381598 0.814057 1.060319 13 6 0 -2.968661 -0.393866 -0.487143 14 6 0 -0.774670 -2.470218 -0.935756 15 6 0 0.493708 -1.360423 0.886716 16 6 0 -3.929639 -0.773778 0.442633 17 6 0 -3.407233 -0.212317 -1.795936 18 6 0 2.658687 -0.932243 1.061402 19 6 0 -5.260512 -0.969852 0.133254 20 6 0 -4.733910 -0.398512 -2.159670 21 6 0 -3.287261 2.421199 1.450454 22 6 0 2.399403 -1.179312 2.382294 23 6 0 -5.637025 -0.774500 -1.183371 24 6 0 3.956220 -0.572928 0.480106 25 6 0 -2.977915 3.597057 -0.246095 26 6 0 5.120897 -0.526548 1.254024 27 6 0 4.038266 -0.268017 -0.882531 28 6 0 6.333168 -0.183616 0.688076 29 6 0 5.245819 0.075528 -1.460228 30 6 0 6.401972 0.119886 -0.675901 31 6 0 7.652157 0.472730 -1.265722 32 1 0 -1.515928 -1.984384 1.025805 33 1 0 -0.339405 1.116159 1.146251 34 1 0 -1.705982 0.376736 1.999345 35 1 0 -0.102080 -2.047196 -1.677538 36 1 0 -1.756508 -2.606824 -1.385824 37 1 0 -0.393718 -3.443808 -0.632913 38 1 0 -1.027707 1.259994 -1.300218 39 1 0 -2.679607 0.076284 -2.539474 40 1 0 -5.971672 -1.260262 0.890824 41 1 0 -5.066798 -0.256802 -3.176836 42 1 0 -3.654538 1.967373 2.355619 43 1 0 3.074140 -1.158211 3.220550 44 1 0 -3.100049 4.356490 -1.000030 45 1 0 5.085400 -0.764430 2.307531 46 1 0 3.139018 -0.303893 -1.478816 47 1 0 7.227489 -0.151438 1.293071 48 1 0 5.300215 0.310108 -2.513405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433559 0.000000 3 F 8.724417 4.673594 0.000000 4 O 4.518228 4.240075 6.279847 0.000000 5 N 4.941090 3.370235 6.039759 2.974999 0.000000 6 N 2.557699 5.337802 8.666820 3.075751 4.859649 7 N 5.851990 4.488659 6.283565 2.841003 1.350219 8 N 7.008558 4.512201 5.880196 4.799377 2.183541 9 N 9.328326 12.825403 15.687271 9.476295 11.224984 10 C 3.786431 2.865811 5.650541 1.406505 2.456042 11 C 2.829498 3.118850 6.345016 2.384974 3.809212 12 C 3.543187 2.884119 6.361622 2.398289 1.445178 13 C 4.970135 2.361523 4.124132 2.411467 2.822462 14 C 3.954054 4.139948 6.358160 2.807715 4.993380 15 C 1.743190 4.157723 7.805931 2.976999 4.291004 16 C 5.210346 1.351913 3.580603 3.719902 3.282784 17 C 6.197076 3.606222 3.605042 2.741977 3.624107 18 C 2.533413 6.252167 9.921766 4.310578 5.665619 19 C 6.521208 2.334039 2.340068 4.850459 4.315335 20 C 7.351731 4.101246 2.350015 4.127339 4.583235 21 C 5.785867 3.400078 5.780838 4.212656 1.338817 22 C 1.710243 5.996848 10.106203 5.028931 5.791936 23 C 7.462533 3.583495 1.340296 4.976955 4.846703 24 C 3.971303 7.626672 11.067160 5.110731 6.667405 25 C 6.971849 4.997468 6.157335 4.056982 2.084033 26 C 4.692078 8.702183 12.365385 6.453578 7.744299 27 C 4.963274 8.061905 11.001149 4.868401 6.839258 28 C 6.063138 9.975472 13.460107 7.382277 8.797280 29 C 6.277399 9.420200 12.212815 6.039039 8.009060 30 C 6.748278 10.302348 13.394777 7.207575 8.919387 31 C 8.171020 11.690746 14.647364 8.436555 10.174529 32 H 2.788263 2.391653 6.061380 3.296075 4.032762 33 H 3.236370 3.872147 7.397183 2.524853 2.072510 34 H 3.184860 2.297673 6.429432 3.339645 2.055364 35 H 4.387104 4.973705 6.909528 2.511034 5.181748 36 H 4.820563 3.958803 5.425058 3.093399 5.111904 37 H 3.909430 4.666609 7.042109 3.831608 5.900306 38 H 5.131312 4.526886 6.302203 0.971618 2.522097 39 H 6.390608 4.478994 4.486488 2.329597 3.891823 40 H 6.939271 2.573523 2.603335 5.817727 4.983282 41 H 8.299055 5.180616 2.589143 4.749585 5.407649 42 H 5.648279 2.991852 5.848640 4.864016 2.123768 43 H 2.442404 6.800337 11.063275 6.058189 6.587254 44 H 7.925013 5.990693 6.566251 4.655477 3.121626 45 H 4.420939 8.664484 12.603233 6.927713 7.920878 46 H 4.892842 7.454136 10.083399 3.980980 6.238956 47 H 6.759891 10.823943 14.448726 8.405753 9.670144 48 H 7.098052 9.902922 12.329495 6.221254 8.367813 6 7 8 9 10 6 N 0.000000 7 N 5.204618 0.000000 8 N 7.029296 2.251451 0.000000 9 N 7.589787 10.929806 13.017235 0.000000 10 C 3.206512 2.955253 4.401994 10.345362 0.000000 11 C 2.479903 4.452431 5.824903 10.010620 1.553470 12 C 3.579169 2.420420 3.594077 10.434302 1.543458 13 C 4.636366 3.280799 4.147257 11.761383 1.526421 14 C 2.980840 5.377154 6.881315 10.012639 2.539449 15 C 1.295314 4.924712 6.456569 8.845566 2.526196 16 C 5.505583 4.074075 4.245920 12.878048 2.557919 17 C 5.434306 3.597804 4.517267 12.114581 2.540626 18 C 1.375832 6.065486 7.817626 6.845012 4.390073 19 C 6.827079 4.960103 4.705839 14.160827 3.846155 20 C 6.769090 4.564900 4.953113 13.458419 3.829779 21 C 6.084183 2.197318 1.321159 12.486401 3.520831 22 C 2.309396 6.452820 7.903255 7.752072 4.739287 23 C 7.345303 5.140045 5.021097 14.398207 4.310248 24 C 2.448619 6.839879 8.752364 5.378741 5.506454 25 C 6.510240 1.320293 1.352130 12.080334 4.057654 26 C 3.734682 7.966527 9.785629 4.820146 6.773443 27 C 2.820812 6.752685 8.847772 4.820413 5.596257 28 C 4.865486 8.866572 10.774170 3.501953 7.878164 29 C 4.202280 7.789476 9.926819 3.501660 6.887885 30 C 5.056261 8.790774 10.842759 2.586243 7.931854 31 C 6.448702 9.944468 12.022081 1.159586 9.251719 32 H 3.318629 4.916727 5.905592 10.905240 2.132782 33 H 3.019174 2.715386 4.195969 9.467161 2.150700 34 H 3.978894 3.295434 3.911176 11.036050 2.194125 35 H 2.728376 5.317760 7.084798 9.208615 2.809902 36 H 4.013551 5.452107 6.765659 10.960583 2.750910 37 H 3.219034 6.383895 7.831052 10.050956 3.485432 38 H 3.790809 2.022644 4.123563 9.719066 1.926988 39 H 5.191961 3.546491 4.890364 11.396054 2.708411 40 H 7.568952 5.763616 5.188134 15.011828 4.704351 41 H 7.498666 5.171948 5.591881 13.846725 4.699459 42 H 6.387745 3.221642 2.148695 13.043371 3.915947 43 H 3.348770 7.282147 8.627449 7.722168 5.747028 44 H 7.240186 2.096562 2.144317 12.328373 4.891199 45 H 4.095042 8.302660 9.955782 5.620065 7.044266 46 H 2.439312 6.070733 8.223501 5.636788 4.841431 47 H 5.828648 9.780417 11.619101 3.483948 8.844190 48 H 4.828813 7.990401 10.192883 3.483507 7.232049 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053864 0.000000 15 C 1.500173 2.876678 3.848339 2.482303 0.000000 16 C 3.166209 3.065171 1.390071 3.838189 4.484123 17 C 3.538680 3.648950 1.392209 3.573292 4.871562 18 C 3.660040 4.401530 5.861304 4.259337 2.213818 19 C 4.436958 4.368953 2.443202 4.849397 5.816468 20 C 4.712737 4.803816 2.431764 4.633089 6.126478 21 C 4.793301 2.523224 3.432255 5.994420 5.377192 22 C 3.901908 4.474049 6.137320 4.769763 2.429245 23 C 5.049989 5.066193 2.783843 5.155508 6.497265 24 C 4.920034 5.545509 6.994398 5.290151 3.574139 25 C 5.581893 3.464106 3.998206 6.491667 6.157275 26 C 6.148228 6.642077 8.275881 6.582606 4.716052 27 C 5.194219 5.858368 7.019201 5.293097 4.109437 28 C 7.334992 7.787909 9.378132 7.641122 5.960170 29 C 6.552634 7.128902 8.285222 6.557605 5.491144 30 C 7.512739 8.005017 9.386604 7.634158 6.288138 31 C 8.884452 9.334651 10.684519 8.932035 7.696547 32 H 1.090399 2.801876 2.632335 2.152491 2.108864 33 H 2.847038 1.088493 3.444000 4.169689 2.625813 34 H 2.715828 1.085470 2.893234 4.193722 3.015676 35 H 2.153325 4.161706 3.516792 1.086999 2.720665 36 H 2.163783 4.222156 2.678456 1.088682 3.432408 37 H 2.157582 4.687468 3.994212 1.088447 2.727139 38 H 3.217931 2.428215 2.676499 3.756507 3.736840 39 H 3.718748 3.897133 2.125242 3.561652 4.885983 40 H 5.153796 5.039872 3.415773 5.639965 6.466157 41 H 5.587938 5.716723 3.414003 5.323909 6.974931 42 H 4.944825 2.859055 3.758613 6.230490 5.517232 43 H 4.933333 5.330107 7.130683 5.814600 3.485154 44 H 6.436051 4.443753 4.779770 7.212175 7.011276 45 H 6.334668 6.772683 8.533195 6.911516 4.843301 46 H 4.540587 5.304054 6.188315 4.506088 3.702656 47 H 8.272256 8.666184 10.353232 8.624324 6.853509 48 H 7.012700 7.594215 8.542577 6.864651 6.119968 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619217 6.743743 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749483 1.388180 8.081502 2.420999 0.000000 21 C 3.411192 4.181968 6.837487 4.138594 4.803807 22 C 6.632007 7.218706 1.368586 7.986010 8.492541 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888505 7.715624 1.466493 9.231793 9.083898 25 C 4.525961 4.134931 7.348155 5.119649 4.765486 26 C 9.090197 9.062561 2.502832 10.451138 10.430097 27 C 8.093168 7.501525 2.474532 9.380387 8.865618 28 C 10.282691 10.052192 3.768504 11.633546 11.429613 29 C 9.409104 8.664345 3.750663 10.677781 10.015435 30 C 10.430338 9.878530 4.258800 11.741201 11.246252 31 C 11.773286 11.093266 5.685438 13.068099 12.448810 32 H 2.762545 3.831381 4.305308 3.980933 4.797671 33 H 4.117854 4.453413 3.632039 5.440119 5.703948 34 H 2.948166 4.200642 4.652258 4.234415 5.202573 35 H 4.557075 3.782174 4.045584 5.572168 4.940088 36 H 3.380209 2.937133 5.318560 4.155156 3.786873 37 H 4.559452 4.569074 4.300679 5.512999 5.517435 38 H 3.949047 2.841757 4.896188 4.994366 4.150331 39 H 3.343374 1.079620 6.517731 3.859915 2.142392 40 H 2.146494 3.859172 8.638274 1.078888 3.402966 41 H 3.828962 2.159402 8.837534 3.391557 1.079593 42 H 3.353969 4.695489 7.066794 4.018128 5.210594 43 H 7.544371 8.250336 2.210335 8.890067 9.512600 44 H 5.393436 4.647777 8.085990 5.858485 5.159875 45 H 9.205915 9.448180 2.733118 10.573910 10.793917 46 H 7.340209 6.554568 2.660497 8.578716 7.902880 47 H 11.206787 11.074430 4.640827 12.568419 12.452211 48 H 9.752086 8.752563 4.615230 10.962302 10.065334 21 22 23 24 25 21 C 0.000000 22 C 6.794862 0.000000 23 C 4.761398 8.801251 0.000000 24 C 7.897745 2.531739 9.738487 0.000000 25 C 2.087251 7.657525 5.201909 8.123938 0.000000 26 C 8.912066 3.017553 11.033370 1.399133 9.211147 27 C 8.144817 3.765025 9.693208 1.398743 8.035586 28 C 9.995946 4.397305 12.130003 2.417581 10.092692 29 C 9.315992 4.943854 10.919500 2.418359 9.028017 30 C 10.183254 5.202022 12.082835 2.792499 10.012879 31 C 11.438751 6.605202 13.347836 4.219155 11.126522 32 H 4.767295 4.221140 4.829877 5.677534 5.908267 33 H 3.238136 3.781278 6.088227 4.663599 3.880105 34 H 2.642262 4.407054 5.187303 5.938896 4.126775 35 H 6.316349 4.846945 5.700839 4.826872 6.494386 36 H 5.972327 5.788618 4.296139 6.344579 6.424870 37 H 6.863768 4.692647 5.909355 5.329421 7.510092 38 H 3.744353 5.590724 5.039705 5.600775 3.221234 39 H 4.667697 7.183082 3.362910 7.319395 4.212412 40 H 4.590469 8.503289 2.156441 9.960128 5.817964 41 H 5.634736 9.354096 2.137071 9.741048 5.273035 42 H 1.077113 6.822943 4.896179 8.239801 3.143660 43 H 7.510848 1.076284 9.768630 2.937797 8.441420 44 H 3.128142 8.504657 5.726860 8.733893 1.077067 45 H 8.999126 2.718878 11.276387 2.156665 9.516335 46 H 7.569928 4.027600 8.793616 2.139527 7.358932 47 H 10.826043 5.055032 13.115513 3.397024 10.980461 48 H 9.690905 5.882258 11.071070 3.398115 9.190875 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798884 6.118556 8.060095 7.492985 8.367610 33 H 5.703069 5.019552 6.813411 6.250710 7.054004 34 H 6.926594 6.458893 8.164641 7.770902 8.541770 35 H 6.179476 4.576022 7.105032 5.757882 6.928363 36 H 7.654740 6.269188 8.695737 7.498875 8.631323 37 H 6.517815 5.458062 7.591103 6.698847 7.673537 38 H 6.893563 5.307859 7.760142 6.386368 7.542530 39 H 8.694935 6.927757 9.576781 7.998572 9.270916 40 H 11.122739 10.214117 12.353515 11.538799 12.548566 41 H 11.112804 9.389683 12.037530 10.459792 11.744329 42 H 9.189201 8.640707 10.351895 9.866921 10.664742 43 H 2.907823 4.307813 4.240816 5.305468 5.281129 44 H 9.823888 8.506198 10.604143 9.391056 10.408760 45 H 1.080614 3.394026 2.125301 3.863583 3.378793 46 H 3.383169 1.079579 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764338 0.000000 33 H 8.372376 3.318446 0.000000 34 H 9.911844 2.561013 1.772583 0.000000 35 H 8.163811 3.051389 4.246990 4.686941 0.000000 36 H 9.900558 2.502252 4.720189 4.512599 1.770709 37 H 8.970832 2.478027 4.895066 4.821553 1.768282 38 H 8.715562 4.021782 2.545517 3.482429 3.454948 39 H 10.417532 4.279219 4.488034 4.651783 3.449021 40 H 13.901894 4.516218 6.118419 4.701562 6.455064 41 H 12.882406 5.766750 6.551515 6.203974 5.486513 42 H 11.966179 4.685984 3.630047 2.540458 6.708434 43 H 6.613989 5.154434 4.596495 5.166912 5.905077 44 H 11.435214 6.842523 4.767328 5.174757 7.103100 45 H 4.570224 6.834372 5.857790 6.893484 6.666050 46 H 4.584428 5.546683 4.583334 6.002906 3.685554 47 H 2.667837 8.937475 7.673737 8.976898 8.132712 48 H 2.667356 8.015642 6.771124 8.334036 5.953180 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935830 4.793015 0.000000 39 H 3.063019 4.609915 2.380273 0.000000 40 H 4.976340 6.180875 5.966166 4.938723 0.000000 41 H 4.437155 6.202115 4.704957 2.493162 4.286208 42 H 6.206786 6.988931 4.556947 5.337475 4.234662 43 H 6.830250 5.665612 6.565836 8.234528 9.341560 44 H 7.102231 8.264603 3.738048 4.568022 6.585549 45 H 7.990431 6.770968 7.381343 9.192149 11.158483 46 H 5.410943 4.801545 4.454126 5.926713 9.462267 47 H 9.691110 8.522436 8.767300 10.625009 13.251760 48 H 7.718632 7.074533 6.512811 7.983290 11.878984 41 42 43 44 45 41 H 0.000000 42 H 6.127764 0.000000 43 H 10.392976 7.469438 0.000000 44 H 5.467088 4.156406 9.292246 0.000000 45 H 11.550026 9.157051 2.243621 10.206144 0.000000 46 H 8.379791 8.124897 4.776830 7.802203 4.282163 47 H 13.082074 11.137185 4.688184 11.499468 2.448149 48 H 10.403677 10.326738 6.323734 9.446055 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901097 0.0620183 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3313502971 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2915348185 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 558. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3633 238. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 558. Iteration 1 A^-1*A deviation from orthogonality is 4.66D-15 for 3633 238. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000618 -0.000003398 -0.000002063 2 9 0.000000367 -0.000003289 -0.000000854 3 9 0.000000211 0.000000055 -0.000000466 4 8 -0.000000148 0.000001184 0.000000708 5 7 -0.000000203 -0.000001497 0.000003092 6 7 0.000000268 0.000000067 -0.000001344 7 7 -0.000000913 -0.000000363 0.000003707 8 7 -0.000000973 -0.000002197 0.000005105 9 7 -0.000000347 0.000004866 0.000000339 10 6 0.000000080 -0.000000218 -0.000000080 11 6 0.000000405 -0.000000567 -0.000001770 12 6 -0.000000169 -0.000001711 0.000001352 13 6 0.000000000 -0.000000214 -0.000000193 14 6 0.000000612 0.000000971 -0.000003159 15 6 0.000000407 -0.000000964 -0.000001721 16 6 0.000000077 -0.000001817 -0.000000473 17 6 -0.000000146 0.000001418 0.000000132 18 6 0.000000247 -0.000000717 -0.000001477 19 6 0.000000465 -0.000001654 -0.000000571 20 6 -0.000000138 0.000001518 0.000000055 21 6 -0.000000894 -0.000002899 0.000003522 22 6 0.000000571 -0.000002372 -0.000001605 23 6 -0.000000065 -0.000000015 -0.000000601 24 6 0.000000274 0.000000486 -0.000000919 25 6 -0.000000980 -0.000000471 0.000005437 26 6 0.000000222 -0.000000243 -0.000000970 27 6 -0.000000015 0.000002327 -0.000000735 28 6 0.000000121 0.000000875 -0.000000547 29 6 -0.000000281 0.000003408 -0.000000259 30 6 -0.000000106 0.000002787 -0.000000367 31 6 -0.000000347 0.000003680 0.000000146 32 1 0.000000644 -0.000001773 -0.000002438 33 1 -0.000000257 -0.000001630 0.000001685 34 1 0.000000049 -0.000003138 0.000000751 35 1 0.000000416 0.000002193 -0.000002586 36 1 0.000000612 0.000001357 -0.000003162 37 1 0.000000877 0.000000744 -0.000004412 38 1 -0.000000554 0.000001461 0.000001922 39 1 -0.000000281 0.000002621 0.000000492 40 1 0.000000359 -0.000002891 -0.000001032 41 1 -0.000000230 0.000002789 0.000000225 42 1 -0.000000339 -0.000004169 0.000003105 43 1 0.000000629 -0.000003412 -0.000001647 44 1 -0.000001318 0.000000419 0.000006199 45 1 0.000000400 -0.000001616 -0.000001358 46 1 -0.000000024 0.000002838 -0.000000522 47 1 0.000000136 0.000000337 -0.000000697 48 1 -0.000000338 0.000004835 0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006199 RMS 0.000001818 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 0.000000050 Search for a local minimum. Step number 201 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 201 DE= 1.77D-11 DEPred=-1.48D-11 R=-1.20D+00 Trust test=-1.20D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-3.57519571D-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= 1.41320464D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003381 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 -0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 -0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 -0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 -0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 -0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 -0.00000 0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 0.00000 0.00000 0.00000 0.00000 2.64378 R48 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69599 -0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 0.00000 0.00000 0.00000 0.00000 1.56033 A2 1.86440 -0.00000 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 0.000226 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.284971D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747129 -1.563774 2.599347 2 9 0 -3.557641 -0.956623 1.729430 3 9 0 -6.923132 -0.957273 -1.513400 4 8 0 -0.782904 0.324091 -1.209762 5 7 0 -2.191445 1.985874 0.816348 6 7 0 1.565467 -1.040962 0.233166 7 7 0 -1.983730 2.729472 -0.291357 8 7 0 -3.807504 3.454269 0.812071 9 7 0 8.668236 0.759154 -1.745504 10 6 0 -1.504158 -0.181153 -0.113050 11 6 0 -0.862871 -1.542496 0.272653 12 6 0 -1.381599 0.814053 1.060324 13 6 0 -2.968662 -0.393862 -0.487144 14 6 0 -0.774669 -2.470209 -0.935772 15 6 0 0.493708 -1.360425 0.886707 16 6 0 -3.929640 -0.773783 0.442630 17 6 0 -3.407237 -0.212304 -1.795936 18 6 0 2.658687 -0.932242 1.061395 19 6 0 -5.260513 -0.969855 0.133250 20 6 0 -4.733914 -0.398497 -2.159670 21 6 0 -3.287265 2.421188 1.450471 22 6 0 2.399402 -1.179312 2.382287 23 6 0 -5.637027 -0.774494 -1.183373 24 6 0 3.956222 -0.572928 0.480102 25 6 0 -2.977922 3.597058 -0.246069 26 6 0 5.120886 -0.526487 1.254036 27 6 0 4.038283 -0.268081 -0.882549 28 6 0 6.333159 -0.183560 0.688090 29 6 0 5.245838 0.075459 -1.460244 30 6 0 6.401979 0.119877 -0.675901 31 6 0 7.652166 0.472716 -1.265720 32 1 0 -1.515927 -1.984389 1.025792 33 1 0 -0.339406 1.116155 1.146259 34 1 0 -1.705983 0.376725 1.999347 35 1 0 -0.102074 -2.047184 -1.677549 36 1 0 -1.756505 -2.606809 -1.385844 37 1 0 -0.393720 -3.443802 -0.632934 38 1 0 -1.027711 1.260003 -1.300211 39 1 0 -2.679611 0.076303 -2.539471 40 1 0 -5.971672 -1.260271 0.890818 41 1 0 -5.066802 -0.256780 -3.176835 42 1 0 -3.654539 1.967357 2.355634 43 1 0 3.074139 -1.158215 3.220543 44 1 0 -3.100057 4.356496 -1.000000 45 1 0 5.085377 -0.764314 2.307555 46 1 0 3.139045 -0.304004 -1.478846 47 1 0 7.227470 -0.151333 1.293098 48 1 0 5.300246 0.309989 -2.513431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433557 0.000000 3 F 8.724416 4.673594 0.000000 4 O 4.518224 4.240076 6.279848 0.000000 5 N 4.941083 3.370237 6.039760 2.975001 0.000000 6 N 2.557699 5.337804 8.666822 3.075753 4.859652 7 N 5.851984 4.488660 6.283563 2.841005 1.350219 8 N 7.008551 4.512201 5.880193 4.799378 2.183541 9 N 9.328326 12.825410 15.687280 9.476305 11.224999 10 C 3.786428 2.865812 5.650542 1.406505 2.456043 11 C 2.829498 3.118850 6.345016 2.384973 3.809213 12 C 3.543182 2.884121 6.361622 2.398289 1.445177 13 C 4.970133 2.361524 4.124132 2.411467 2.822464 14 C 3.954056 4.139949 6.358163 2.807713 4.993381 15 C 1.743189 4.157724 7.805931 2.976998 4.291004 16 C 5.210344 1.351913 3.580603 3.719903 3.282787 17 C 6.197075 3.606222 3.605042 2.741978 3.624108 18 C 2.533413 6.252167 9.921767 4.310577 5.665618 19 C 6.521206 2.334039 2.340068 4.850459 4.315337 20 C 7.351731 4.101246 2.350015 4.127340 4.583236 21 C 5.785860 3.400078 5.780836 4.212657 1.338818 22 C 1.710243 5.996846 10.106202 5.028927 5.791929 23 C 7.462532 3.583495 1.340296 4.976956 4.846705 24 C 3.971304 7.626675 11.067163 5.110733 6.667408 25 C 6.971842 4.997468 6.157333 4.056984 2.084032 26 C 4.692076 8.702174 12.365381 6.453566 7.744269 27 C 4.963276 8.061921 11.001162 4.868427 6.839303 28 C 6.063136 9.975466 13.460105 7.382269 8.797259 29 C 6.277400 9.420216 12.212829 6.039064 8.009103 30 C 6.748278 10.302353 13.394784 7.207583 8.919399 31 C 8.171020 11.690753 14.647373 8.436565 10.174543 32 H 2.788264 2.391653 6.061380 3.296074 4.032763 33 H 3.236363 3.872148 7.397184 2.524854 2.072510 34 H 3.184854 2.297675 6.429432 3.339645 2.055364 35 H 4.387103 4.973708 6.909535 2.511036 5.181751 36 H 4.820566 3.958805 5.425060 3.093392 5.111903 37 H 3.909435 4.666606 7.042107 3.831607 5.900306 38 H 5.131309 4.526887 6.302202 0.971618 2.522100 39 H 6.390607 4.478994 4.486488 2.329597 3.891823 40 H 6.939271 2.573523 2.603334 5.817728 4.983285 41 H 8.299054 5.180616 2.589144 4.749586 5.407650 42 H 5.648271 2.991853 5.848640 4.864017 2.123768 43 H 2.442404 6.800335 11.063273 6.058185 6.587247 44 H 7.925007 5.990693 6.566249 4.655479 3.121625 45 H 4.420936 8.664466 12.603223 6.927689 7.920819 46 H 4.892846 7.454163 10.083420 3.981029 6.239036 47 H 6.759889 10.823931 14.448720 8.405738 9.670103 48 H 7.098054 9.902946 12.329517 6.221292 8.367882 6 7 8 9 10 6 N 0.000000 7 N 5.204622 0.000000 8 N 7.029300 2.251452 0.000000 9 N 7.589789 10.929826 13.017255 0.000000 10 C 3.206514 2.955253 4.401993 10.345371 0.000000 11 C 2.479903 4.452430 5.824903 10.010623 1.553470 12 C 3.579172 2.420419 3.594076 10.434313 1.543458 13 C 4.636368 3.280799 4.147256 11.761392 1.526422 14 C 2.980838 5.377154 6.881315 10.012638 2.539450 15 C 1.295314 4.924712 6.456569 8.845568 2.526196 16 C 5.505584 4.074076 4.245919 12.878056 2.557920 17 C 5.434308 3.597801 4.517264 12.114591 2.540626 18 C 1.375832 6.065486 7.817626 6.845012 4.390073 19 C 6.827081 4.960102 4.705838 14.160835 3.846156 20 C 6.769093 4.564898 4.953109 13.458429 3.829780 21 C 6.084186 2.197318 1.321159 12.486418 3.520831 22 C 2.309396 6.452814 7.903248 7.752071 4.739284 23 C 7.345305 5.140043 5.021094 14.398216 4.310249 24 C 2.448621 6.839884 8.752369 5.378741 5.506457 25 C 6.510244 1.320293 1.352130 12.080356 4.057653 26 C 3.734684 7.966497 9.785596 4.820146 6.773432 27 C 2.820812 6.752738 8.847825 4.820412 5.596279 28 C 4.865489 8.866550 10.774146 3.501954 7.878158 29 C 4.202282 7.789528 9.926872 3.501660 6.887905 30 C 5.056263 8.790789 10.842775 2.586243 7.931861 31 C 6.448704 9.944487 12.022101 1.159586 9.251727 32 H 3.318629 4.916727 5.905591 10.905242 2.132782 33 H 3.019178 2.715388 4.195970 9.467173 2.150701 34 H 3.978897 3.295434 3.911175 11.036059 2.194125 35 H 2.728371 5.317763 7.084801 9.208610 2.809905 36 H 4.013548 5.452103 6.765656 10.960579 2.750907 37 H 3.219034 6.383895 7.831051 10.050956 3.485432 38 H 3.790812 2.022647 4.123566 9.719081 1.926988 39 H 5.191964 3.546487 4.890361 11.396066 2.708411 40 H 7.568954 5.763616 5.188133 15.011835 4.704352 41 H 7.498668 5.171945 5.591877 13.846736 4.699460 42 H 6.387748 3.221642 2.148695 13.043385 3.915946 43 H 3.348770 7.282141 8.627442 7.722167 5.747025 44 H 7.240191 2.096561 2.144317 12.328397 4.891199 45 H 4.095045 8.302600 9.955715 5.620064 7.044245 46 H 2.439312 6.070826 8.223591 5.636787 4.841469 47 H 5.828651 9.780375 11.619053 3.483949 8.844177 48 H 4.828814 7.990484 10.192967 3.483507 7.232079 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053865 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166210 3.065172 1.390071 3.838190 4.484124 17 C 3.538681 3.648950 1.392209 3.573294 4.871563 18 C 3.660040 4.401530 5.861304 4.259337 2.213818 19 C 4.436958 4.368954 2.443201 4.849399 5.816468 20 C 4.712738 4.803817 2.431764 4.633092 6.126479 21 C 4.793300 2.523224 3.432254 5.994419 5.377191 22 C 3.901908 4.474043 6.137318 4.769765 2.429245 23 C 5.049990 5.066194 2.783843 5.155510 6.497266 24 C 4.920036 5.545512 6.994401 5.290151 3.574140 25 C 5.581893 3.464105 3.998206 6.491668 6.157275 26 C 6.148230 6.642054 8.275874 6.582619 4.716053 27 C 5.194221 5.858403 7.019220 5.293081 4.109439 28 C 7.334994 7.787893 9.378128 7.641132 5.960171 29 C 6.552636 7.128935 8.285241 6.557591 5.491146 30 C 7.512741 8.005026 9.386611 7.634156 6.288139 31 C 8.884454 9.334661 10.684528 8.932033 7.696549 32 H 1.090399 2.801877 2.632335 2.152491 2.108865 33 H 2.847038 1.088493 3.444001 4.169690 2.625813 34 H 2.715828 1.085470 2.893234 4.193722 3.015676 35 H 2.153326 4.161708 3.516798 1.086999 2.720662 36 H 2.163783 4.222155 2.678455 1.088682 3.432408 37 H 2.157582 4.687469 3.994210 1.088447 2.727141 38 H 3.217930 2.428216 2.676498 3.756505 3.736839 39 H 3.718750 3.897132 2.125242 3.561655 4.885984 40 H 5.153797 5.039874 3.415774 5.639967 6.466157 41 H 5.587939 5.716722 3.414003 5.323912 6.974932 42 H 4.944824 2.859055 3.758613 6.230490 5.517231 43 H 4.933333 5.330102 7.130682 5.814602 3.485154 44 H 6.436050 4.443752 4.779769 7.212174 7.011276 45 H 6.334671 6.772637 8.533178 6.911540 4.843303 46 H 4.540588 5.304117 6.188347 4.506055 3.702658 47 H 8.272258 8.666154 10.353221 8.624341 6.853510 48 H 7.012701 7.594266 8.542605 6.864627 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619217 6.743744 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081503 2.420999 0.000000 21 C 3.411191 4.181965 6.837486 4.138593 4.803805 22 C 6.632005 7.218705 1.368586 7.986008 8.492540 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888508 7.715628 1.466494 9.231795 9.083902 25 C 4.525961 4.134929 7.348155 5.119648 4.765484 26 C 9.090190 9.062555 2.502832 10.451132 10.430093 27 C 8.093184 7.501543 2.474532 9.380401 8.865635 28 C 10.282687 10.052189 3.768504 11.633543 11.429612 29 C 9.409121 8.664364 3.750664 10.677795 10.015452 30 C 10.430344 9.878539 4.258801 11.741207 11.246261 31 C 11.773294 11.093276 5.685438 13.068106 12.448820 32 H 2.762545 3.831381 4.305309 3.980933 4.797672 33 H 4.117856 4.453414 3.632037 5.440120 5.703949 34 H 2.948167 4.200642 4.652257 4.234416 5.202573 35 H 4.557079 3.782182 4.045580 5.572173 4.940096 36 H 3.380210 2.937131 5.318560 4.155158 3.786873 37 H 4.559449 4.569074 4.300683 5.512996 5.517435 38 H 3.949047 2.841755 4.896187 4.994365 4.150329 39 H 3.343374 1.079620 6.517732 3.859914 2.142392 40 H 2.146494 3.859172 8.638275 1.078888 3.402966 41 H 3.828963 2.159402 8.837535 3.391557 1.079594 42 H 3.353969 4.695488 7.066792 4.018128 5.210594 43 H 7.544369 8.250335 2.210335 8.890066 9.512599 44 H 5.393435 4.647774 8.085990 5.858484 5.159872 45 H 9.205899 9.448166 2.733119 10.573896 10.793906 46 H 7.340237 6.554598 2.660498 8.578740 7.902906 47 H 11.206777 11.074422 4.640828 12.568410 12.452204 48 H 9.752111 8.752591 4.615231 10.962324 10.065360 21 22 23 24 25 21 C 0.000000 22 C 6.794855 0.000000 23 C 4.761397 8.801250 0.000000 24 C 7.897749 2.531738 9.738490 0.000000 25 C 2.087250 7.657518 5.201908 8.123943 0.000000 26 C 8.912035 3.017550 11.033365 1.399133 9.211114 27 C 8.144863 3.765027 9.693223 1.398743 8.035642 28 C 9.995924 4.397303 12.130001 2.417581 10.092668 29 C 9.316038 4.943855 10.919516 2.418359 9.028074 30 C 10.183267 5.202022 12.082842 2.792499 10.012895 31 C 11.438767 6.605202 13.347845 4.219155 11.126543 32 H 4.767295 4.221141 4.829878 5.677536 5.908266 33 H 3.238136 3.781270 6.088228 4.663602 3.880106 34 H 2.642262 4.407049 5.187304 5.938898 4.126775 35 H 6.316352 4.846943 5.700847 4.826868 6.494390 36 H 5.972325 5.788620 4.296140 6.344578 6.424866 37 H 6.863767 4.692654 5.909353 5.329424 7.510092 38 H 3.744354 5.590720 5.039704 5.600780 3.221237 39 H 4.667694 7.183081 3.362910 7.319399 4.212410 40 H 4.590468 8.503289 2.156440 9.960131 5.817964 41 H 5.634734 9.354095 2.137071 9.741051 5.273033 42 H 1.077113 6.822935 4.896179 8.239803 3.143660 43 H 7.510841 1.076284 9.768629 2.937796 8.441413 44 H 3.128142 8.504651 5.726857 8.733899 1.077067 45 H 8.999064 2.718874 11.276375 2.156665 9.516268 46 H 7.570008 4.027603 8.793640 2.139527 7.359029 47 H 10.826000 5.055029 13.115507 3.397024 10.980414 48 H 9.690977 5.882260 11.071093 3.398115 9.190964 26 27 28 29 30 26 C 0.000000 27 C 2.409107 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798887 6.118556 8.060098 7.492985 8.367612 33 H 5.703041 5.019595 6.813391 6.250749 7.054014 34 H 6.926573 6.458923 8.164626 7.770930 8.541777 35 H 6.179484 4.576002 7.105038 5.757865 6.928359 36 H 7.654751 6.269172 8.695746 7.498860 8.631320 37 H 6.517842 5.458037 7.591125 6.698825 7.673538 38 H 6.893545 5.307897 7.760130 6.386406 7.542542 39 H 8.694930 6.927777 9.576779 7.998593 9.270926 40 H 11.122734 10.214131 12.353513 11.538813 12.548572 41 H 11.112800 9.389699 12.037529 10.459809 11.744337 42 H 9.189171 8.640748 10.351872 9.866961 10.664752 43 H 2.907818 4.307815 4.240812 5.305469 5.281128 44 H 9.823853 8.506257 10.604118 9.391117 10.408778 45 H 1.080614 3.394026 2.125300 3.863584 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372388 3.318446 0.000000 34 H 9.911853 2.561014 1.772582 0.000000 35 H 8.163807 3.051389 4.246991 4.686942 0.000000 36 H 9.900555 2.502254 4.720188 4.512599 1.770709 37 H 8.970832 2.478025 4.895068 4.821553 1.768282 38 H 8.715576 4.021781 2.545520 3.482430 3.454949 39 H 10.417543 4.279219 4.488035 4.651782 3.449030 40 H 13.901902 4.516218 6.118421 4.701564 6.455069 41 H 12.882417 5.766751 6.551515 6.203974 5.486522 42 H 11.966191 4.685983 3.630047 2.540457 6.708436 43 H 6.613987 5.154435 4.596488 5.166906 5.905074 44 H 11.435237 6.842523 4.767329 5.174756 7.103104 45 H 4.570224 6.834378 5.857734 6.893441 6.666068 46 H 4.584428 5.546681 4.583410 6.002959 3.685515 47 H 2.667837 8.937479 7.673702 8.976871 8.132725 48 H 2.667356 8.015640 6.771183 8.334079 5.953153 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935823 4.793014 0.000000 39 H 3.063016 4.609916 2.380270 0.000000 40 H 4.976343 6.180872 5.966167 4.938722 0.000000 41 H 4.437155 6.202115 4.704955 2.493162 4.286208 42 H 6.206786 6.988929 4.556949 5.337473 4.234664 43 H 6.830252 5.665619 6.565833 8.234527 9.341559 44 H 7.102226 8.264602 3.738050 4.568018 6.585548 45 H 7.990453 6.771015 7.381306 9.192135 11.158471 46 H 5.410912 4.801493 4.454198 5.926746 9.462290 47 H 9.691125 8.522470 8.767276 10.625002 13.251752 48 H 7.718607 7.074495 6.512870 7.983321 11.879006 41 42 43 44 45 41 H 0.000000 42 H 6.127763 0.000000 43 H 10.392975 7.469429 0.000000 44 H 5.467084 4.156406 9.292239 0.000000 45 H 11.550016 9.156991 2.243610 10.206074 0.000000 46 H 8.379816 8.124968 4.776834 7.802303 4.282164 47 H 13.082069 11.137143 4.688178 11.499419 2.448148 48 H 10.403702 10.326802 6.323736 9.446152 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901101 0.0620182 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3309525419 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2911370670 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2736. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3312 1614. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 628. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 3314 2778. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000651 -0.000003132 -0.000001983 2 9 0.000000426 -0.000003352 -0.000000793 3 9 0.000000024 0.000000038 -0.000000586 4 8 -0.000000301 0.000001580 0.000000558 5 7 -0.000000742 -0.000001970 0.000002852 6 7 0.000000319 0.000000165 -0.000001403 7 7 -0.000000763 0.000000009 0.000004156 8 7 -0.000000882 -0.000002108 0.000004981 9 7 -0.000000437 0.000004694 0.000000402 10 6 -0.000000045 -0.000000347 0.000000127 11 6 0.000000460 -0.000000645 -0.000001891 12 6 -0.000000153 -0.000001894 0.000001315 13 6 0.000000093 -0.000000175 -0.000000075 14 6 0.000000568 0.000001052 -0.000003016 15 6 0.000000466 -0.000001113 -0.000001739 16 6 0.000000352 -0.000001613 -0.000000614 17 6 -0.000000116 0.000001420 0.000000152 18 6 0.000000424 -0.000000594 -0.000001235 19 6 0.000000060 -0.000001692 -0.000000827 20 6 -0.000000092 0.000001529 -0.000000003 21 6 -0.000000319 -0.000002824 0.000003741 22 6 0.000000482 -0.000002622 -0.000001720 23 6 0.000000240 -0.000000042 -0.000000207 24 6 0.000000056 0.000000453 -0.000001042 25 6 -0.000001183 -0.000000582 0.000004989 26 6 0.000000253 -0.000000201 -0.000001095 27 6 -0.000000048 0.000002305 -0.000000441 28 6 0.000000056 0.000000872 -0.000000809 29 6 -0.000000080 0.000003439 -0.000000179 30 6 -0.000000118 0.000002636 -0.000000189 31 6 -0.000000230 0.000003997 0.000000041 32 1 0.000000611 -0.000001829 -0.000002325 33 1 -0.000000235 -0.000001629 0.000001613 34 1 0.000000032 -0.000003169 0.000000814 35 1 0.000000398 0.000002207 -0.000002590 36 1 0.000000566 0.000001324 -0.000003208 37 1 0.000000906 0.000000707 -0.000004429 38 1 -0.000000456 0.000001403 0.000001884 39 1 -0.000000262 0.000002612 0.000000452 40 1 0.000000459 -0.000002880 -0.000001005 41 1 -0.000000243 0.000002786 0.000000251 42 1 -0.000000425 -0.000004203 0.000003080 43 1 0.000000557 -0.000003427 -0.000001708 44 1 -0.000001376 0.000000460 0.000006223 45 1 0.000000386 -0.000001661 -0.000001299 46 1 -0.000000113 0.000002863 -0.000000578 47 1 0.000000113 0.000000309 -0.000000724 48 1 -0.000000342 0.000004847 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006223 RMS 0.000001819 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 0.000000046 Search for a local minimum. Step number 202 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 202 DE= -4.55D-13 DEPred=-1.28D-11 R= 3.54D-02 Trust test= 3.54D-02 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-2.97297151D-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= 1.41320465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002910 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 -0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 -0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 -0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 -0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 -0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 -0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 -0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 -0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 -0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 0.00000 0.00000 0.00000 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0.00001 0.00001 0.00714 D103 0.00222 -0.00000 0.00000 0.00000 0.00000 0.00222 D104 -3.13416 0.00000 0.00000 0.00001 0.00001 -3.13415 D105 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D106 0.00050 0.00000 0.00000 -0.00000 -0.00000 0.00050 D107 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D108 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D109 -0.00167 0.00000 0.00000 -0.00000 -0.00000 -0.00167 D110 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D111 3.13478 0.00000 0.00000 -0.00000 -0.00000 3.13478 D112 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D113 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D114 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D115 3.13999 -0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D120 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D122 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 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 0.000029 0.000004 NO Predicted change in Energy=-9.773854D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747130 -1.563769 2.599356 2 9 0 -3.557641 -0.956614 1.729434 3 9 0 -6.923130 -0.957280 -1.513399 4 8 0 -0.782903 0.324084 -1.209763 5 7 0 -2.191444 1.985876 0.816335 6 7 0 1.565466 -1.040962 0.233173 7 7 0 -1.983725 2.729470 -0.291371 8 7 0 -3.807499 3.454275 0.812049 9 7 0 8.668228 0.759167 -1.745508 10 6 0 -1.504157 -0.181155 -0.113049 11 6 0 -0.862871 -1.542496 0.272662 12 6 0 -1.381599 0.814057 1.060320 13 6 0 -2.968661 -0.393866 -0.487143 14 6 0 -0.774670 -2.470217 -0.935757 15 6 0 0.493708 -1.360423 0.886715 16 6 0 -3.929639 -0.773779 0.442633 17 6 0 -3.407234 -0.212315 -1.795936 18 6 0 2.658687 -0.932242 1.061401 19 6 0 -5.260512 -0.969853 0.133253 20 6 0 -4.733911 -0.398509 -2.159670 21 6 0 -3.287263 2.421197 1.450456 22 6 0 2.399403 -1.179312 2.382294 23 6 0 -5.637025 -0.774499 -1.183371 24 6 0 3.956220 -0.572928 0.480106 25 6 0 -2.977916 3.597057 -0.246091 26 6 0 5.120896 -0.526539 1.254025 27 6 0 4.038268 -0.268026 -0.882533 28 6 0 6.333167 -0.183609 0.688078 29 6 0 5.245822 0.075518 -1.460231 30 6 0 6.401973 0.119885 -0.675901 31 6 0 7.652158 0.472728 -1.265723 32 1 0 -1.515928 -1.984385 1.025804 33 1 0 -0.339406 1.116158 1.146253 34 1 0 -1.705984 0.376734 1.999345 35 1 0 -0.102079 -2.047195 -1.677539 36 1 0 -1.756507 -2.606822 -1.385826 37 1 0 -0.393718 -3.443807 -0.632915 38 1 0 -1.027708 1.259996 -1.300216 39 1 0 -2.679607 0.076287 -2.539473 40 1 0 -5.971672 -1.260264 0.890822 41 1 0 -5.066798 -0.256798 -3.176836 42 1 0 -3.654541 1.967370 2.355619 43 1 0 3.074140 -1.158211 3.220549 44 1 0 -3.100049 4.356491 -1.000026 45 1 0 5.085397 -0.764414 2.307534 46 1 0 3.139022 -0.303909 -1.478820 47 1 0 7.227487 -0.151423 1.293075 48 1 0 5.300219 0.310091 -2.513409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433559 0.000000 3 F 8.724418 4.673594 0.000000 4 O 4.518227 4.240075 6.279847 0.000000 5 N 4.941089 3.370236 6.039759 2.974999 0.000000 6 N 2.557699 5.337803 8.666821 3.075752 4.859650 7 N 5.851988 4.488661 6.283566 2.841003 1.350219 8 N 7.008558 4.512202 5.880194 4.799376 2.183541 9 N 9.328326 12.825404 15.687272 9.476296 11.224987 10 C 3.786430 2.865811 5.650541 1.406505 2.456042 11 C 2.829498 3.118850 6.345016 2.384974 3.809212 12 C 3.543187 2.884120 6.361622 2.398289 1.445178 13 C 4.970135 2.361524 4.124132 2.411467 2.822462 14 C 3.954054 4.139947 6.358161 2.807715 4.993380 15 C 1.743190 4.157724 7.805931 2.976999 4.291004 16 C 5.210346 1.351913 3.580603 3.719902 3.282785 17 C 6.197076 3.606222 3.605042 2.741977 3.624107 18 C 2.533413 6.252167 9.921766 4.310578 5.665619 19 C 6.521208 2.334039 2.340068 4.850459 4.315335 20 C 7.351732 4.101246 2.350015 4.127339 4.583235 21 C 5.785866 3.400079 5.780836 4.212656 1.338818 22 C 1.710243 5.996849 10.106203 5.028930 5.791935 23 C 7.462533 3.583495 1.340296 4.976955 4.846703 24 C 3.971303 7.626673 11.067161 5.110731 6.667406 25 C 6.971848 4.997469 6.157334 4.056981 2.084033 26 C 4.692077 8.702182 12.365384 6.453576 7.744295 27 C 4.963274 8.061908 11.001150 4.868404 6.839264 28 C 6.063138 9.975471 13.460106 7.382276 8.797278 29 C 6.277399 9.420202 12.212816 6.039043 8.009066 30 C 6.748278 10.302349 13.394777 7.207576 8.919389 31 C 8.171020 11.690747 14.647365 8.436556 10.174531 32 H 2.788263 2.391652 6.061380 3.296075 4.032762 33 H 3.236368 3.872147 7.397183 2.524853 2.072510 34 H 3.184860 2.297674 6.429431 3.339645 2.055364 35 H 4.387104 4.973704 6.909529 2.511035 5.181748 36 H 4.820563 3.958802 5.425058 3.093398 5.111904 37 H 3.909431 4.666608 7.042109 3.831608 5.900306 38 H 5.131311 4.526886 6.302203 0.971618 2.522097 39 H 6.390608 4.478994 4.486488 2.329597 3.891822 40 H 6.939272 2.573523 2.603335 5.817727 4.983282 41 H 8.299055 5.180616 2.589143 4.749585 5.407649 42 H 5.648279 2.991853 5.848638 4.864016 2.123768 43 H 2.442404 6.800337 11.063275 6.058188 6.587253 44 H 7.925012 5.990695 6.566251 4.655477 3.121626 45 H 4.420938 8.664482 12.603232 6.927709 7.920870 46 H 4.892843 7.454140 10.083401 3.980987 6.238967 47 H 6.759890 10.823942 14.448725 8.405750 9.670138 48 H 7.098052 9.902926 12.329498 6.221259 8.367823 6 7 8 9 10 6 N 0.000000 7 N 5.204618 0.000000 8 N 7.029296 2.251451 0.000000 9 N 7.589787 10.929808 13.017238 0.000000 10 C 3.206513 2.955253 4.401993 10.345364 0.000000 11 C 2.479903 4.452431 5.824903 10.010620 1.553470 12 C 3.579170 2.420420 3.594077 10.434304 1.543458 13 C 4.636367 3.280800 4.147256 11.761384 1.526421 14 C 2.980840 5.377154 6.881314 10.012639 2.539449 15 C 1.295314 4.924712 6.456569 8.845566 2.526196 16 C 5.505583 4.074076 4.245919 12.878049 2.557919 17 C 5.434306 3.597803 4.517265 12.114582 2.540626 18 C 1.375832 6.065486 7.817626 6.845012 4.390073 19 C 6.827080 4.960103 4.705839 14.160828 3.846155 20 C 6.769091 4.564900 4.953110 13.458420 3.829779 21 C 6.084184 2.197318 1.321159 12.486404 3.520831 22 C 2.309396 6.452819 7.903255 7.752071 4.739286 23 C 7.345303 5.140045 5.021095 14.398208 4.310248 24 C 2.448619 6.839879 8.752365 5.378741 5.506454 25 C 6.510240 1.320293 1.352130 12.080337 4.057653 26 C 3.734682 7.966522 9.785625 4.820146 6.773441 27 C 2.820812 6.752692 8.847780 4.820413 5.596260 28 C 4.865487 8.866568 10.774167 3.501953 7.878163 29 C 4.202280 7.789482 9.926826 3.501660 6.887888 30 C 5.056261 8.790775 10.842762 2.586243 7.931855 31 C 6.448703 9.944470 12.022084 1.159586 9.251720 32 H 3.318629 4.916727 5.905592 10.905240 2.132783 33 H 3.019175 2.715386 4.195969 9.467164 2.150700 34 H 3.978896 3.295434 3.911176 11.036052 2.194125 35 H 2.728376 5.317760 7.084797 9.208614 2.809903 36 H 4.013550 5.452107 6.765658 10.960582 2.750909 37 H 3.219034 6.383896 7.831052 10.050956 3.485432 38 H 3.790809 2.022644 4.123562 9.719068 1.926988 39 H 5.191961 3.546490 4.890362 11.396055 2.708411 40 H 7.568953 5.763617 5.188134 15.011829 4.704351 41 H 7.498667 5.171948 5.591878 13.846726 4.699459 42 H 6.387747 3.221642 2.148695 13.043375 3.915946 43 H 3.348770 7.282145 8.627448 7.722168 5.747027 44 H 7.240187 2.096561 2.144317 12.328375 4.891199 45 H 4.095042 8.302651 9.955774 5.620065 7.044263 46 H 2.439312 6.070745 8.223514 5.636788 4.841436 47 H 5.828649 9.780410 11.619095 3.483948 8.844189 48 H 4.828813 7.990412 10.192895 3.483507 7.232053 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053864 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166209 3.065171 1.390071 3.838189 4.484124 17 C 3.538681 3.648950 1.392209 3.573293 4.871562 18 C 3.660040 4.401531 5.861304 4.259337 2.213818 19 C 4.436958 4.368954 2.443201 4.849397 5.816468 20 C 4.712737 4.803816 2.431764 4.633090 6.126478 21 C 4.793301 2.523224 3.432254 5.994419 5.377192 22 C 3.901908 4.474048 6.137320 4.769763 2.429245 23 C 5.049990 5.066193 2.783843 5.155508 6.497265 24 C 4.920034 5.545510 6.994398 5.290151 3.574139 25 C 5.581892 3.464106 3.998206 6.491667 6.157275 26 C 6.148228 6.642074 8.275880 6.582608 4.716052 27 C 5.194220 5.858373 7.019204 5.293095 4.109438 28 C 7.334992 7.787908 9.378131 7.641123 5.960170 29 C 6.552635 7.128907 8.285225 6.557603 5.491144 30 C 7.512739 8.005019 9.386605 7.634157 6.288138 31 C 8.884452 9.334653 10.684520 8.932034 7.696547 32 H 1.090399 2.801876 2.632336 2.152491 2.108864 33 H 2.847037 1.088493 3.444000 4.169690 2.625813 34 H 2.715828 1.085470 2.893234 4.193722 3.015677 35 H 2.153325 4.161707 3.516793 1.086999 2.720665 36 H 2.163783 4.222156 2.678456 1.088682 3.432408 37 H 2.157582 4.687468 3.994212 1.088447 2.727139 38 H 3.217930 2.428215 2.676499 3.756507 3.736839 39 H 3.718749 3.897132 2.125242 3.561653 4.885983 40 H 5.153797 5.039872 3.415774 5.639965 6.466157 41 H 5.587938 5.716722 3.414003 5.323910 6.974931 42 H 4.944825 2.859055 3.758612 6.230489 5.517233 43 H 4.933333 5.330107 7.130683 5.814601 3.485154 44 H 6.436051 4.443753 4.779770 7.212174 7.011276 45 H 6.334668 6.772677 8.533193 6.911519 4.843301 46 H 4.540587 5.304063 6.188320 4.506084 3.702656 47 H 8.272256 8.666180 10.353230 8.624326 6.853509 48 H 7.012700 7.594222 8.542581 6.864647 6.119968 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619217 6.743743 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081502 2.420999 0.000000 21 C 3.411191 4.181966 6.837488 4.138593 4.803805 22 C 6.632007 7.218706 1.368586 7.986010 8.492541 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888506 7.715624 1.466493 9.231793 9.083898 25 C 4.525961 4.134930 7.348155 5.119649 4.765485 26 C 9.090196 9.062560 2.502832 10.451138 10.430097 27 C 8.093170 7.501527 2.474532 9.380389 8.865620 28 C 10.282691 10.052191 3.768504 11.633546 11.429613 29 C 9.409106 8.664347 3.750663 10.677783 10.015437 30 C 10.430339 9.878531 4.258800 11.741202 11.246253 31 C 11.773287 11.093266 5.685438 13.068100 12.448811 32 H 2.762546 3.831381 4.305309 3.980934 4.797672 33 H 4.117854 4.453413 3.632039 5.440119 5.703948 34 H 2.948166 4.200642 4.652259 4.234415 5.202572 35 H 4.557075 3.782175 4.045584 5.572168 4.940088 36 H 3.380209 2.937133 5.318560 4.155156 3.786873 37 H 4.559451 4.569074 4.300679 5.512998 5.517435 38 H 3.949047 2.841757 4.896187 4.994366 4.150330 39 H 3.343374 1.079620 6.517731 3.859915 2.142392 40 H 2.146494 3.859172 8.638275 1.078888 3.402966 41 H 3.828962 2.159402 8.837534 3.391557 1.079593 42 H 3.353968 4.695487 7.066796 4.018126 5.210592 43 H 7.544371 8.250336 2.210335 8.890068 9.512600 44 H 5.393436 4.647776 8.085989 5.858486 5.159875 45 H 9.205913 9.448178 2.733118 10.573909 10.793916 46 H 7.340213 6.554572 2.660498 8.578719 7.902883 47 H 11.206785 11.074429 4.640827 12.568418 12.452210 48 H 9.752090 8.752566 4.615230 10.962305 10.065337 21 22 23 24 25 21 C 0.000000 22 C 6.794862 0.000000 23 C 4.761397 8.801251 0.000000 24 C 7.897747 2.531739 9.738487 0.000000 25 C 2.087250 7.657524 5.201909 8.123938 0.000000 26 C 8.912063 3.017553 11.033369 1.399133 9.211142 27 C 8.144824 3.765025 9.693210 1.398743 8.035593 28 C 9.995944 4.397305 12.130002 2.417581 10.092688 29 C 9.315999 4.943854 10.919502 2.418359 9.028025 30 C 10.183257 5.202022 12.082836 2.792499 10.012881 31 C 11.438754 6.605202 13.347837 4.219155 11.126525 32 H 4.767295 4.221140 4.829878 5.677535 5.908267 33 H 3.238136 3.781277 6.088227 4.663600 3.880105 34 H 2.642262 4.407055 5.187303 5.938897 4.126775 35 H 6.316349 4.846945 5.700840 4.826872 6.494386 36 H 5.972326 5.788619 4.296139 6.344579 6.424869 37 H 6.863768 4.692648 5.909355 5.329421 7.510092 38 H 3.744352 5.590723 5.039705 5.600776 3.221233 39 H 4.667695 7.183082 3.362910 7.319395 4.212411 40 H 4.590468 8.503290 2.156441 9.960128 5.817965 41 H 5.634734 9.354096 2.137071 9.741048 5.273034 42 H 1.077113 6.822943 4.896177 8.239802 3.143660 43 H 7.510848 1.076284 9.768631 2.937797 8.441419 44 H 3.128142 8.504656 5.726860 8.733893 1.077067 45 H 8.999119 2.718877 11.276385 2.156665 9.516326 46 H 7.569940 4.027600 8.793619 2.139527 7.358945 47 H 10.826038 5.055032 13.115512 3.397024 10.980454 48 H 9.690915 5.882258 11.071073 3.398115 9.190886 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798884 6.118556 8.060095 7.492985 8.367610 33 H 5.703066 5.019559 6.813409 6.250717 7.054006 34 H 6.926593 6.458898 8.164640 7.770907 8.541773 35 H 6.179477 4.576019 7.105033 5.757880 6.928363 36 H 7.654741 6.269186 8.695739 7.498873 8.631323 37 H 6.517819 5.458058 7.591106 6.698844 7.673537 38 H 6.893560 5.307864 7.760140 6.386373 7.542531 39 H 8.694934 6.927760 9.576781 7.998574 9.270917 40 H 11.122739 10.214119 12.353515 11.538801 12.548567 41 H 11.112803 9.389685 12.037529 10.459794 11.744330 42 H 9.189199 8.640714 10.351894 9.866928 10.664745 43 H 2.907823 4.307813 4.240815 5.305468 5.281129 44 H 9.823882 8.506206 10.604139 9.391064 10.408761 45 H 1.080614 3.394026 2.125301 3.863583 3.378793 46 H 3.383169 1.079579 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764338 0.000000 33 H 8.372379 3.318445 0.000000 34 H 9.911847 2.561013 1.772583 0.000000 35 H 8.163811 3.051389 4.246991 4.686942 0.000000 36 H 9.900558 2.502252 4.720189 4.512599 1.770709 37 H 8.970831 2.478027 4.895067 4.821553 1.768282 38 H 8.715564 4.021782 2.545517 3.482429 3.454948 39 H 10.417533 4.279219 4.488034 4.651783 3.449022 40 H 13.901895 4.516218 6.118419 4.701562 6.455064 41 H 12.882407 5.766751 6.551515 6.203974 5.486514 42 H 11.966182 4.685984 3.630048 2.540458 6.708433 43 H 6.613989 5.154434 4.596494 5.166912 5.905077 44 H 11.435216 6.842523 4.767328 5.174757 7.103100 45 H 4.570224 6.834373 5.857783 6.893479 6.666052 46 H 4.584428 5.546683 4.583346 6.002915 3.685549 47 H 2.667837 8.937476 7.673733 8.976896 8.132714 48 H 2.667356 8.015641 6.771133 8.334043 5.953176 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935830 4.793015 0.000000 39 H 3.063020 4.609915 2.380272 0.000000 40 H 4.976340 6.180874 5.966166 4.938723 0.000000 41 H 4.437156 6.202116 4.704957 2.493162 4.286208 42 H 6.206785 6.988930 4.556946 5.337473 4.234661 43 H 6.830251 5.665613 6.565835 8.234528 9.341561 44 H 7.102230 8.264602 3.738047 4.568020 6.585550 45 H 7.990434 6.770974 7.381338 9.192147 11.158482 46 H 5.410939 4.801538 4.454136 5.926717 9.462270 47 H 9.691112 8.522440 8.767297 10.625008 13.251759 48 H 7.718628 7.074527 6.512819 7.983294 11.878987 41 42 43 44 45 41 H 0.000000 42 H 6.127761 0.000000 43 H 10.392976 7.469438 0.000000 44 H 5.467087 4.156406 9.292244 0.000000 45 H 11.550024 9.157045 2.243619 10.206133 0.000000 46 H 8.379794 8.124907 4.776830 7.802216 4.282163 47 H 13.082073 11.137181 4.688184 11.499461 2.448149 48 H 10.403680 10.326748 6.323734 9.446067 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901098 0.0620183 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3313072296 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2914917507 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 808 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 3327 2776. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000613 -0.000003380 -0.000002003 2 9 0.000000367 -0.000003288 -0.000000868 3 9 0.000000187 0.000000053 -0.000000479 4 8 -0.000000149 0.000001196 0.000000697 5 7 -0.000000365 -0.000001519 0.000003172 6 7 0.000000249 0.000000096 -0.000001321 7 7 -0.000000826 -0.000000312 0.000003643 8 7 -0.000000894 -0.000002300 0.000005145 9 7 -0.000000469 0.000004817 0.000000401 10 6 0.000000087 -0.000000240 -0.000000093 11 6 0.000000407 -0.000000596 -0.000001787 12 6 -0.000000148 -0.000001768 0.000001351 13 6 -0.000000014 -0.000000215 -0.000000173 14 6 0.000000611 0.000000991 -0.000003150 15 6 0.000000498 -0.000000961 -0.000001780 16 6 0.000000131 -0.000001805 -0.000000465 17 6 -0.000000150 0.000001421 0.000000128 18 6 0.000000202 -0.000000732 -0.000001546 19 6 0.000000442 -0.000001663 -0.000000562 20 6 -0.000000096 0.000001532 0.000000038 21 6 -0.000000899 -0.000002837 0.000003562 22 6 0.000000564 -0.000002381 -0.000001583 23 6 -0.000000069 -0.000000018 -0.000000590 24 6 0.000000307 0.000000503 -0.000000938 25 6 -0.000001054 -0.000000432 0.000005409 26 6 0.000000128 -0.000000245 -0.000000961 27 6 -0.000000034 0.000002289 -0.000000645 28 6 0.000000078 0.000000837 -0.000000331 29 6 -0.000000470 0.000003378 -0.000000380 30 6 -0.000000268 0.000002736 -0.000000314 31 6 0.000000125 0.000003837 -0.000000084 32 1 0.000000635 -0.000001775 -0.000002423 33 1 -0.000000243 -0.000001622 0.000001677 34 1 0.000000044 -0.000003141 0.000000768 35 1 0.000000410 0.000002191 -0.000002581 36 1 0.000000606 0.000001355 -0.000003165 37 1 0.000000879 0.000000745 -0.000004411 38 1 -0.000000544 0.000001465 0.000001917 39 1 -0.000000284 0.000002619 0.000000492 40 1 0.000000362 -0.000002894 -0.000001026 41 1 -0.000000231 0.000002789 0.000000231 42 1 -0.000000314 -0.000004155 0.000003044 43 1 0.000000615 -0.000003420 -0.000001649 44 1 -0.000001315 0.000000423 0.000006191 45 1 0.000000410 -0.000001583 -0.000001384 46 1 -0.000000007 0.000002820 -0.000000526 47 1 0.000000190 0.000000367 -0.000000689 48 1 -0.000000300 0.000004821 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006191 RMS 0.000001818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000353 RMS 0.000000073 Search for a local minimum. Step number 203 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 DE= -2.96D-11 DEPred=-9.77D-12 R= 3.02D+00 Trust test= 3.02D+00 RLast= 9.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-9.55606792D-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: 0.27051 0.72949 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002151 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 -0.00000 0.00000 -0.00000 3.29415 R2 3.23189 0.00000 -0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 -0.00000 0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 -0.00000 0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 -0.00000 0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 -0.00000 0.00000 1.83609 R7 2.55154 0.00000 -0.00000 0.00000 -0.00000 2.55154 R8 2.73099 0.00000 -0.00000 0.00000 -0.00000 2.73099 R9 2.53000 0.00000 0.00000 -0.00000 0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 0.00000 2.44779 R11 2.59995 -0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 -0.00000 0.00000 -0.00000 2.49663 R14 2.55516 0.00000 0.00000 -0.00000 0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 0.00000 2.19130 R16 2.93563 -0.00000 0.00000 -0.00000 0.00000 2.93563 R17 2.91671 0.00000 0.00000 -0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 -0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 -0.00000 0.00000 2.88375 R20 2.83492 -0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 -0.00000 -0.00000 0.00000 -0.00000 2.06056 R22 2.05695 0.00000 -0.00000 0.00000 -0.00000 2.05695 R23 2.05124 -0.00000 -0.00000 0.00000 -0.00000 2.05124 R24 2.62685 0.00000 0.00000 -0.00000 0.00000 2.62685 R25 2.63089 0.00000 -0.00000 0.00000 -0.00000 2.63089 R26 2.05413 0.00000 -0.00000 0.00000 -0.00000 2.05413 R27 2.05731 -0.00000 -0.00000 0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 -0.00000 0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 -0.00000 0.00000 -0.00000 2.60849 R30 2.62328 -0.00000 0.00000 -0.00000 0.00000 2.62328 R31 2.04019 -0.00000 -0.00000 0.00000 -0.00000 2.04019 R32 2.58625 0.00000 0.00000 -0.00000 0.00000 2.58625 R33 2.77127 0.00000 0.00000 -0.00000 0.00000 2.77127 R34 2.61399 0.00000 0.00000 -0.00000 0.00000 2.61399 R35 2.03880 0.00000 0.00000 -0.00000 0.00000 2.03880 R36 2.61175 -0.00000 -0.00000 0.00000 -0.00000 2.61175 R37 2.04014 0.00000 0.00000 -0.00000 0.00000 2.04014 R38 2.03545 -0.00000 -0.00000 0.00000 -0.00000 2.03545 R39 2.03388 0.00000 -0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 0.00000 0.00000 -0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 -0.00000 0.00000 2.64324 R42 2.03536 -0.00000 -0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 0.00000 -0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 -0.00000 -0.00000 0.00000 -0.00000 2.04206 R45 2.61161 -0.00000 -0.00000 0.00000 -0.00000 2.61161 R46 2.04011 -0.00000 -0.00000 0.00000 -0.00000 2.04011 R47 2.64378 0.00000 0.00000 -0.00000 0.00000 2.64378 R48 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69599 0.00000 -0.00000 0.00000 0.00000 2.69599 A1 1.56033 -0.00000 0.00000 -0.00000 0.00000 1.56033 A2 1.86440 -0.00000 -0.00000 0.00000 -0.00000 1.86440 A3 2.09306 0.00000 -0.00000 -0.00000 -0.00000 2.09306 A4 1.91285 0.00000 0.00000 -0.00000 0.00000 1.91285 A5 2.26836 -0.00000 -0.00000 0.00000 -0.00000 2.26836 A6 1.95327 0.00000 0.00000 -0.00000 0.00000 1.95327 A7 1.79047 -0.00000 -0.00000 0.00000 -0.00000 1.79047 A8 1.79172 -0.00000 -0.00000 0.00000 -0.00000 1.79172 A9 1.87204 -0.00000 -0.00000 0.00000 -0.00000 1.87203 A10 1.89699 0.00000 0.00000 -0.00000 0.00000 1.89699 A11 1.92939 -0.00000 0.00000 -0.00000 0.00000 1.92939 A12 1.92145 -0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91219 0.00000 -0.00000 0.00000 -0.00000 1.91219 A14 1.93088 0.00000 0.00000 -0.00000 -0.00000 1.93088 A15 1.93906 0.00000 -0.00000 -0.00000 -0.00000 1.93906 A16 1.94826 -0.00000 0.00000 0.00000 0.00000 1.94826 A17 1.85396 -0.00000 -0.00000 -0.00000 -0.00000 1.85396 A18 1.92373 0.00000 -0.00000 0.00000 -0.00000 1.92373 A19 1.91261 -0.00000 0.00000 -0.00000 0.00000 1.91261 A20 1.88394 0.00000 0.00000 -0.00000 0.00000 1.88394 A21 1.92835 0.00000 0.00000 -0.00000 0.00000 1.92835 A22 1.90162 -0.00000 0.00000 -0.00000 0.00000 1.90162 A23 1.88101 -0.00000 -0.00000 0.00000 -0.00000 1.88101 A24 1.89125 -0.00000 0.00000 -0.00000 0.00000 1.89125 A25 1.95427 -0.00000 -0.00000 0.00000 -0.00000 1.95427 A26 1.90673 0.00000 -0.00000 0.00000 -0.00000 1.90673 A27 2.13819 0.00000 0.00000 -0.00000 0.00000 2.13819 A28 2.11118 -0.00000 -0.00000 0.00000 -0.00000 2.11118 A29 2.03382 -0.00000 -0.00000 0.00000 -0.00000 2.03382 A30 1.91725 0.00000 0.00000 -0.00000 0.00000 1.91725 A31 1.93000 -0.00000 -0.00000 0.00000 -0.00000 1.93000 A32 1.92164 -0.00000 -0.00000 0.00000 -0.00000 1.92164 A33 1.90154 0.00000 0.00000 -0.00000 0.00000 1.90154 A34 1.89801 0.00000 0.00000 -0.00000 0.00000 1.89801 A35 1.89487 0.00000 0.00000 -0.00000 0.00000 1.89487 A36 1.98688 0.00000 -0.00000 0.00000 -0.00000 1.98688 A37 2.11701 0.00000 0.00000 -0.00000 -0.00000 2.11701 A38 2.17928 -0.00000 -0.00000 0.00000 0.00000 2.17928 A39 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A40 2.04815 -0.00000 0.00000 -0.00000 0.00000 2.04815 A41 2.15969 -0.00000 -0.00000 0.00000 -0.00000 2.15969 A42 2.12927 0.00000 0.00000 -0.00000 0.00000 2.12927 A43 2.06007 -0.00000 -0.00000 0.00000 -0.00000 2.06007 A44 2.09382 -0.00000 -0.00000 0.00000 -0.00000 2.09382 A45 2.00006 0.00000 -0.00000 -0.00000 -0.00000 2.00006 A46 2.07577 0.00000 0.00000 -0.00000 0.00000 2.07577 A47 2.20735 -0.00000 -0.00000 0.00000 -0.00000 2.20735 A48 2.04396 0.00000 0.00000 -0.00000 0.00000 2.04396 A49 2.11342 0.00000 0.00000 -0.00000 0.00000 2.11342 A50 2.12580 -0.00000 -0.00000 0.00000 -0.00000 2.12580 A51 2.06677 -0.00000 -0.00000 0.00000 -0.00000 2.06677 A52 2.12228 -0.00000 -0.00000 0.00000 -0.00000 2.12228 A53 2.09413 0.00000 0.00000 -0.00000 0.00000 2.09413 A54 1.92590 0.00000 -0.00000 -0.00000 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-3.14101 D115 3.13999 0.00000 -0.00000 0.00000 0.00000 3.13999 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D118 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13902 0.00000 0.00000 0.00000 0.00000 3.13903 D120 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D121 0.00057 0.00000 -0.00000 0.00000 -0.00000 0.00057 D122 3.14076 0.00000 -0.00000 0.00000 0.00000 3.14076 D123 3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 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 0.000022 0.000004 NO Predicted change in Energy=-2.868896D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747129 -1.563772 2.599349 2 9 0 -3.557640 -0.956622 1.729431 3 9 0 -6.923132 -0.957276 -1.513399 4 8 0 -0.782904 0.324090 -1.209763 5 7 0 -2.191445 1.985874 0.816344 6 7 0 1.565467 -1.040962 0.233167 7 7 0 -1.983729 2.729472 -0.291360 8 7 0 -3.807503 3.454271 0.812065 9 7 0 8.668235 0.759156 -1.745505 10 6 0 -1.504158 -0.181153 -0.113050 11 6 0 -0.862871 -1.542495 0.272655 12 6 0 -1.381599 0.814054 1.060323 13 6 0 -2.968662 -0.393863 -0.487143 14 6 0 -0.774669 -2.470211 -0.935768 15 6 0 0.493708 -1.360424 0.886709 16 6 0 -3.929640 -0.773782 0.442631 17 6 0 -3.407236 -0.212307 -1.795935 18 6 0 2.658687 -0.932242 1.061397 19 6 0 -5.260512 -0.969855 0.133251 20 6 0 -4.733913 -0.398500 -2.159669 21 6 0 -3.287265 2.421190 1.450467 22 6 0 2.399402 -1.179312 2.382289 23 6 0 -5.637026 -0.774496 -1.183372 24 6 0 3.956221 -0.572928 0.480103 25 6 0 -2.977921 3.597058 -0.246076 26 6 0 5.120889 -0.526501 1.254033 27 6 0 4.038279 -0.268067 -0.882544 28 6 0 6.333161 -0.183573 0.688087 29 6 0 5.245835 0.075474 -1.460241 30 6 0 6.401978 0.119878 -0.675901 31 6 0 7.652165 0.472719 -1.265721 32 1 0 -1.515927 -1.984388 1.025795 33 1 0 -0.339407 1.116156 1.146257 34 1 0 -1.705983 0.376728 1.999347 35 1 0 -0.102077 -2.047186 -1.677548 36 1 0 -1.756506 -2.606813 -1.385839 37 1 0 -0.393718 -3.443803 -0.632930 38 1 0 -1.027710 1.260002 -1.300212 39 1 0 -2.679611 0.076300 -2.539472 40 1 0 -5.971671 -1.260271 0.890820 41 1 0 -5.066802 -0.256784 -3.176834 42 1 0 -3.654541 1.967361 2.355629 43 1 0 3.074139 -1.158214 3.220545 44 1 0 -3.100055 4.356495 -1.000007 45 1 0 5.085383 -0.764341 2.307550 46 1 0 3.139039 -0.303979 -1.478839 47 1 0 7.227475 -0.151358 1.293092 48 1 0 5.300240 0.310015 -2.513425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433556 0.000000 3 F 8.724416 4.673594 0.000000 4 O 4.518225 4.240076 6.279848 0.000000 5 N 4.941084 3.370237 6.039759 2.975000 0.000000 6 N 2.557699 5.337803 8.666822 3.075754 4.859652 7 N 5.851984 4.488661 6.283565 2.841004 1.350219 8 N 7.008552 4.512202 5.880193 4.799377 2.183541 9 N 9.328327 12.825408 15.687279 9.476304 11.224998 10 C 3.786428 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118850 6.345016 2.384973 3.809212 12 C 3.543182 2.884121 6.361622 2.398289 1.445177 13 C 4.970133 2.361524 4.124132 2.411467 2.822463 14 C 3.954056 4.139948 6.358162 2.807714 4.993380 15 C 1.743189 4.157723 7.805931 2.976998 4.291004 16 C 5.210343 1.351913 3.580603 3.719902 3.282786 17 C 6.197075 3.606222 3.605042 2.741977 3.624107 18 C 2.533413 6.252167 9.921767 4.310579 5.665619 19 C 6.521206 2.334039 2.340068 4.850459 4.315336 20 C 7.351730 4.101246 2.350015 4.127340 4.583235 21 C 5.785861 3.400079 5.780835 4.212656 1.338818 22 C 1.710243 5.996846 10.106202 5.028929 5.791931 23 C 7.462531 3.583495 1.340296 4.976956 4.846703 24 C 3.971303 7.626674 11.067163 5.110734 6.667408 25 C 6.971843 4.997469 6.157333 4.056983 2.084033 26 C 4.692077 8.702176 12.365382 6.453570 7.744277 27 C 4.963276 8.061917 11.001160 4.868422 6.839294 28 C 6.063137 9.975467 13.460106 7.382272 8.797265 29 C 6.277400 9.420212 12.212827 6.039060 8.009095 30 C 6.748278 10.302352 13.394783 7.207582 8.919398 31 C 8.171021 11.690751 14.647371 8.436564 10.174541 32 H 2.788263 2.391652 6.061380 3.296075 4.032763 33 H 3.236364 3.872148 7.397184 2.524854 2.072510 34 H 3.184855 2.297675 6.429431 3.339645 2.055364 35 H 4.387104 4.973706 6.909532 2.511035 5.181750 36 H 4.820565 3.958803 5.425059 3.093395 5.111903 37 H 3.909434 4.666607 7.042108 3.831608 5.900306 38 H 5.131309 4.526886 6.302203 0.971618 2.522098 39 H 6.390607 4.478994 4.486488 2.329597 3.891822 40 H 6.939270 2.573523 2.603335 5.817727 4.983283 41 H 8.299054 5.180616 2.589144 4.749585 5.407649 42 H 5.648273 2.991853 5.848638 4.864016 2.123768 43 H 2.442404 6.800334 11.063273 6.058187 6.587249 44 H 7.925007 5.990695 6.566250 4.655478 3.121625 45 H 4.420937 8.664470 12.603225 6.927695 7.920833 46 H 4.892845 7.454157 10.083416 3.981019 6.239019 47 H 6.759889 10.823934 14.448721 8.405742 9.670114 48 H 7.098053 9.902941 12.329513 6.221284 8.367868 6 7 8 9 10 6 N 0.000000 7 N 5.204622 0.000000 8 N 7.029299 2.251451 0.000000 9 N 7.589788 10.929823 13.017252 0.000000 10 C 3.206514 2.955253 4.401993 10.345370 0.000000 11 C 2.479903 4.452430 5.824903 10.010622 1.553470 12 C 3.579172 2.420420 3.594076 10.434312 1.543458 13 C 4.636368 3.280799 4.147256 11.761391 1.526422 14 C 2.980839 5.377154 6.881314 10.012638 2.539450 15 C 1.295314 4.924712 6.456569 8.845567 2.526196 16 C 5.505584 4.074076 4.245919 12.878055 2.557919 17 C 5.434308 3.597802 4.517264 12.114590 2.540626 18 C 1.375832 6.065486 7.817626 6.845012 4.390073 19 C 6.827081 4.960103 4.705838 14.160834 3.846155 20 C 6.769093 4.564899 4.953109 13.458428 3.829779 21 C 6.084186 2.197318 1.321159 12.486416 3.520831 22 C 2.309396 6.452815 7.903250 7.752071 4.739285 23 C 7.345304 5.140044 5.021094 14.398215 4.310249 24 C 2.448620 6.839884 8.752368 5.378741 5.506456 25 C 6.510243 1.320293 1.352130 12.080353 4.057653 26 C 3.734683 7.966504 9.785605 4.820146 6.773435 27 C 2.820812 6.752727 8.847813 4.820413 5.596274 28 C 4.865488 8.866556 10.774152 3.501954 7.878160 29 C 4.202281 7.789517 9.926861 3.501660 6.887901 30 C 5.056263 8.790786 10.842773 2.586243 7.931860 31 C 6.448704 9.944484 12.022098 1.159586 9.251726 32 H 3.318629 4.916727 5.905591 10.905241 2.132782 33 H 3.019178 2.715387 4.195969 9.467172 2.150700 34 H 3.978897 3.295434 3.911176 11.036058 2.194125 35 H 2.728373 5.317761 7.084799 9.208613 2.809904 36 H 4.013549 5.452105 6.765656 10.960581 2.750908 37 H 3.219033 6.383895 7.831051 10.050954 3.485432 38 H 3.790812 2.022645 4.123564 9.719079 1.926988 39 H 5.191964 3.546488 4.890360 11.396065 2.708411 40 H 7.568954 5.763617 5.188133 15.011834 4.704352 41 H 7.498669 5.171946 5.591876 13.846735 4.699460 42 H 6.387748 3.221642 2.148695 13.043384 3.915946 43 H 3.348770 7.282142 8.627444 7.722168 5.747026 44 H 7.240190 2.096561 2.144317 12.328393 4.891199 45 H 4.095044 8.302614 9.955731 5.620065 7.044250 46 H 2.439311 6.070805 8.223572 5.636788 4.841461 47 H 5.828650 9.780385 11.619065 3.483949 8.844181 48 H 4.828813 7.990466 10.192949 3.483507 7.232073 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053865 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166209 3.065172 1.390071 3.838189 4.484123 17 C 3.538681 3.648950 1.392209 3.573294 4.871563 18 C 3.660040 4.401530 5.861304 4.259337 2.213818 19 C 4.436958 4.368954 2.443201 4.849398 5.816468 20 C 4.712738 4.803816 2.431764 4.633091 6.126479 21 C 4.793301 2.523224 3.432254 5.994419 5.377192 22 C 3.901908 4.474045 6.137319 4.769764 2.429245 23 C 5.049990 5.066193 2.783843 5.155510 6.497265 24 C 4.920035 5.545512 6.994401 5.290151 3.574140 25 C 5.581893 3.464106 3.998206 6.491667 6.157275 26 C 6.148230 6.642060 8.275876 6.582616 4.716053 27 C 5.194221 5.858396 7.019216 5.293084 4.109438 28 C 7.334994 7.787898 9.378129 7.641130 5.960171 29 C 6.552636 7.128929 8.285237 6.557594 5.491145 30 C 7.512741 8.005025 9.386610 7.634157 6.288139 31 C 8.884454 9.334660 10.684526 8.932034 7.696549 32 H 1.090399 2.801877 2.632335 2.152491 2.108864 33 H 2.847038 1.088493 3.444000 4.169690 2.625813 34 H 2.715828 1.085470 2.893234 4.193722 3.015676 35 H 2.153325 4.161707 3.516795 1.086999 2.720664 36 H 2.163783 4.222155 2.678455 1.088682 3.432408 37 H 2.157582 4.687469 3.994211 1.088447 2.727140 38 H 3.217930 2.428216 2.676498 3.756506 3.736840 39 H 3.718750 3.897132 2.125242 3.561655 4.885984 40 H 5.153797 5.039873 3.415774 5.639966 6.466157 41 H 5.587939 5.716722 3.414003 5.323912 6.974932 42 H 4.944825 2.859055 3.758612 6.230489 5.517232 43 H 4.933333 5.330103 7.130682 5.814602 3.485154 44 H 6.436050 4.443752 4.779769 7.212174 7.011276 45 H 6.334670 6.772648 8.533182 6.911535 4.843302 46 H 4.540588 5.304104 6.188340 4.506062 3.702657 47 H 8.272258 8.666162 10.353224 8.624338 6.853510 48 H 7.012701 7.594255 8.542599 6.864632 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619217 6.743744 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081503 2.420999 0.000000 21 C 3.411191 4.181964 6.837487 4.138593 4.803804 22 C 6.632005 7.218705 1.368586 7.986008 8.492540 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888508 7.715628 1.466494 9.231795 9.083902 25 C 4.525962 4.134929 7.348155 5.119649 4.765484 26 C 9.090192 9.062557 2.502832 10.451134 10.430095 27 C 8.093181 7.501540 2.474532 9.380398 8.865632 28 C 10.282688 10.052191 3.768504 11.633544 11.429613 29 C 9.409117 8.664361 3.750663 10.677792 10.015449 30 C 10.430343 9.878538 4.258801 11.741206 11.246260 31 C 11.773293 11.093274 5.685438 13.068105 12.448819 32 H 2.762545 3.831381 4.305309 3.980933 4.797672 33 H 4.117855 4.453413 3.632038 5.440120 5.703948 34 H 2.948166 4.200642 4.652258 4.234415 5.202572 35 H 4.557077 3.782179 4.045582 5.572171 4.940093 36 H 3.380210 2.937133 5.318560 4.155157 3.786874 37 H 4.559450 4.569074 4.300681 5.512997 5.517436 38 H 3.949047 2.841756 4.896188 4.994366 4.150330 39 H 3.343374 1.079620 6.517733 3.859914 2.142392 40 H 2.146494 3.859172 8.638275 1.078888 3.402966 41 H 3.828962 2.159402 8.837535 3.391557 1.079593 42 H 3.353968 4.695487 7.066794 4.018127 5.210591 43 H 7.544369 8.250335 2.210335 8.890066 9.512599 44 H 5.393436 4.647774 8.085990 5.858485 5.159873 45 H 9.205902 9.448170 2.733119 10.573900 10.793909 46 H 7.340231 6.554592 2.660498 8.578735 7.902901 47 H 11.206779 11.074425 4.640827 12.568412 12.452206 48 H 9.752106 8.752586 4.615231 10.962320 10.065355 21 22 23 24 25 21 C 0.000000 22 C 6.794858 0.000000 23 C 4.761396 8.801250 0.000000 24 C 7.897749 2.531738 9.738490 0.000000 25 C 2.087250 7.657520 5.201908 8.123943 0.000000 26 C 8.912043 3.017551 11.033367 1.399133 9.211122 27 C 8.144854 3.765026 9.693220 1.398743 8.035630 28 C 9.995930 4.397303 12.130002 2.417581 10.092674 29 C 9.316029 4.943855 10.919513 2.418359 9.028062 30 C 10.183266 5.202022 12.082841 2.792499 10.012893 31 C 11.438765 6.605202 13.347843 4.219156 11.126539 32 H 4.767295 4.221140 4.829878 5.677535 5.908267 33 H 3.238136 3.781273 6.088227 4.663602 3.880106 34 H 2.642262 4.407050 5.187303 5.938898 4.126775 35 H 6.316350 4.846945 5.700844 4.826870 6.494388 36 H 5.972325 5.788620 4.296140 6.344579 6.424868 37 H 6.863767 4.692652 5.909355 5.329422 7.510092 38 H 3.744353 5.590721 5.039705 5.600779 3.221235 39 H 4.667693 7.183082 3.362910 7.319399 4.212409 40 H 4.590468 8.503288 2.156440 9.960130 5.817965 41 H 5.634733 9.354096 2.137071 9.741051 5.273032 42 H 1.077113 6.822938 4.896177 8.239804 3.143660 43 H 7.510843 1.076284 9.768629 2.937797 8.441415 44 H 3.128142 8.504652 5.726858 8.733898 1.077067 45 H 8.999079 2.718875 11.276378 2.156665 9.516284 46 H 7.569991 4.027602 8.793635 2.139527 7.359007 47 H 10.826011 5.055030 13.115508 3.397024 10.980426 48 H 9.690962 5.882259 11.071089 3.398115 9.190945 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798886 6.118555 8.060097 7.492985 8.367611 33 H 5.703048 5.019586 6.813397 6.250741 7.054012 34 H 6.926579 6.458917 8.164630 7.770925 8.541777 35 H 6.179483 4.576007 7.105038 5.757870 6.928361 36 H 7.654749 6.269176 8.695744 7.498864 8.631321 37 H 6.517835 5.458040 7.591119 6.698829 7.673536 38 H 6.893550 5.307890 7.760134 6.386398 7.542540 39 H 8.694932 6.927773 9.576781 7.998589 9.270925 40 H 11.122735 10.214128 12.353513 11.538810 12.548570 41 H 11.112802 9.389696 12.037530 10.459807 11.744337 42 H 9.189179 8.640740 10.351879 9.866954 10.664752 43 H 2.907820 4.307815 4.240813 5.305469 5.281129 44 H 9.823862 8.506244 10.604124 9.391104 10.408775 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372387 3.318446 0.000000 34 H 9.911852 2.561014 1.772582 0.000000 35 H 8.163809 3.051389 4.246991 4.686942 0.000000 36 H 9.900557 2.502253 4.720189 4.512599 1.770709 37 H 8.970830 2.478026 4.895067 4.821553 1.768282 38 H 8.715574 4.021781 2.545518 3.482429 3.454949 39 H 10.417542 4.279219 4.488034 4.651782 3.449027 40 H 13.901900 4.516218 6.118420 4.701563 6.455067 41 H 12.882416 5.766751 6.551515 6.203973 5.486519 42 H 11.966190 4.685984 3.630047 2.540458 6.708435 43 H 6.613988 5.154434 4.596490 5.166908 5.905076 44 H 11.435233 6.842523 4.767329 5.174757 7.103102 45 H 4.570224 6.834376 5.857748 6.893452 6.666065 46 H 4.584428 5.546681 4.583394 6.002948 3.685524 47 H 2.667837 8.937478 7.673711 8.976878 8.132723 48 H 2.667356 8.015640 6.771171 8.334070 5.953160 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935826 4.793015 0.000000 39 H 3.063019 4.609916 2.380271 0.000000 40 H 4.976341 6.180873 5.966167 4.938723 0.000000 41 H 4.437156 6.202116 4.704956 2.493162 4.286208 42 H 6.206785 6.988930 4.556947 5.337472 4.234662 43 H 6.830252 5.665617 6.565834 8.234528 9.341558 44 H 7.102228 8.264602 3.738048 4.568018 6.585549 45 H 7.990448 6.771003 7.381315 9.192139 11.158473 46 H 5.410920 4.801503 4.454183 5.926740 9.462284 47 H 9.691122 8.522460 8.767282 10.625004 13.251753 48 H 7.718614 7.074501 6.512858 7.983315 11.879001 41 42 43 44 45 41 H 0.000000 42 H 6.127761 0.000000 43 H 10.392976 7.469433 0.000000 44 H 5.467084 4.156406 9.292241 0.000000 45 H 11.550018 9.157006 2.243613 10.206090 0.000000 46 H 8.379811 8.124953 4.776833 7.802281 4.282164 47 H 13.082071 11.137154 4.688180 11.499431 2.448148 48 H 10.403698 10.326789 6.323736 9.446131 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901101 0.0620182 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3310534090 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2912379323 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3312 1614. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3314 2778. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000694 -0.000003246 -0.000002034 2 9 0.000000402 -0.000003316 -0.000000815 3 9 0.000000108 0.000000046 -0.000000532 4 8 -0.000000227 0.000001376 0.000000637 5 7 -0.000000476 -0.000001665 0.000002876 6 7 0.000000343 0.000000160 -0.000001472 7 7 -0.000000883 -0.000000236 0.000004043 8 7 -0.000001007 -0.000002086 0.000005048 9 7 -0.000000396 0.000004778 0.000000376 10 6 -0.000000005 -0.000000270 0.000000042 11 6 0.000000423 -0.000000605 -0.000001877 12 6 -0.000000200 -0.000001765 0.000001344 13 6 0.000000052 -0.000000218 -0.000000128 14 6 0.000000588 0.000001017 -0.000003093 15 6 0.000000330 -0.000001089 -0.000001646 16 6 0.000000226 -0.000001711 -0.000000586 17 6 -0.000000120 0.000001418 0.000000168 18 6 0.000000397 -0.000000688 -0.000001226 19 6 0.000000251 -0.000001672 -0.000000712 20 6 -0.000000126 0.000001523 0.000000024 21 6 -0.000000509 -0.000002954 0.000003661 22 6 0.000000493 -0.000002484 -0.000001698 23 6 0.000000107 -0.000000030 -0.000000380 24 6 0.000000157 0.000000469 -0.000000959 25 6 -0.000001001 -0.000000551 0.000005159 26 6 0.000000234 -0.000000227 -0.000001040 27 6 -0.000000041 0.000002311 -0.000000565 28 6 0.000000088 0.000000868 -0.000000678 29 6 -0.000000166 0.000003441 -0.000000263 30 6 -0.000000123 0.000002701 -0.000000226 31 6 -0.000000263 0.000003848 0.000000069 32 1 0.000000632 -0.000001802 -0.000002375 33 1 -0.000000249 -0.000001637 0.000001650 34 1 0.000000052 -0.000003153 0.000000783 35 1 0.000000408 0.000002199 -0.000002590 36 1 0.000000590 0.000001343 -0.000003182 37 1 0.000000896 0.000000721 -0.000004416 38 1 -0.000000492 0.000001438 0.000001891 39 1 -0.000000275 0.000002614 0.000000466 40 1 0.000000411 -0.000002884 -0.000001020 41 1 -0.000000233 0.000002786 0.000000236 42 1 -0.000000392 -0.000004184 0.000003098 43 1 0.000000566 -0.000003425 -0.000001707 44 1 -0.000001362 0.000000458 0.000006202 45 1 0.000000396 -0.000001646 -0.000001344 46 1 -0.000000081 0.000002864 -0.000000563 47 1 0.000000125 0.000000310 -0.000000719 48 1 -0.000000339 0.000004856 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006202 RMS 0.000001818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000104 RMS 0.000000020 Search for a local minimum. Step number 204 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 DE= 3.27D-11 DEPred=-2.87D-11 R=-1.14D+00 Trust test=-1.14D+00 RLast= 7.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-6.04500987D-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: 0.79529 0.20471 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000468 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 -0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 0.00000 0.00000 -0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 -0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 -0.00000 0.00000 2.65791 R6 1.83609 0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 -0.00000 -0.00000 0.00000 -0.00000 2.53000 R10 2.44779 0.00000 -0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 -0.00000 0.00000 0.00000 2.59995 R12 2.49499 -0.00000 -0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 0.00000 -0.00000 0.00000 0.00000 2.55516 R15 2.19130 0.00000 -0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 -0.00000 -0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 0.00000 -0.00000 0.00000 0.00000 2.91671 R18 2.88452 -0.00000 -0.00000 0.00000 -0.00000 2.88452 R19 2.88375 0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 -0.00000 0.00000 -0.00000 2.83492 R21 2.06056 -0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 -0.00000 0.00000 -0.00000 0.00000 2.05124 R24 2.62685 -0.00000 -0.00000 0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 -0.00000 0.00000 -0.00000 0.00000 2.60849 R30 2.62328 0.00000 -0.00000 0.00000 0.00000 2.62328 R31 2.04019 0.00000 0.00000 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3.13999 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13903 -0.00000 -0.00000 -0.00000 -0.00000 3.13903 D120 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 -0.00000 0.00000 0.00057 D122 3.14076 -0.00000 -0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 -0.00000 -0.00000 -0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.613404D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747129 -1.563772 2.599350 2 9 0 -3.557640 -0.956620 1.729432 3 9 0 -6.923132 -0.957276 -1.513399 4 8 0 -0.782904 0.324088 -1.209763 5 7 0 -2.191444 1.985875 0.816342 6 7 0 1.565466 -1.040962 0.233169 7 7 0 -1.983728 2.729471 -0.291363 8 7 0 -3.807501 3.454273 0.812062 9 7 0 8.668233 0.759160 -1.745505 10 6 0 -1.504158 -0.181154 -0.113050 11 6 0 -0.862871 -1.542496 0.272656 12 6 0 -1.381599 0.814055 1.060322 13 6 0 -2.968662 -0.393864 -0.487143 14 6 0 -0.774669 -2.470213 -0.935766 15 6 0 0.493708 -1.360425 0.886710 16 6 0 -3.929640 -0.773781 0.442632 17 6 0 -3.407236 -0.212309 -1.795936 18 6 0 2.658687 -0.932242 1.061398 19 6 0 -5.260512 -0.969854 0.133252 20 6 0 -4.733913 -0.398503 -2.159670 21 6 0 -3.287263 2.421192 1.450465 22 6 0 2.399402 -1.179312 2.382290 23 6 0 -5.637026 -0.774496 -1.183372 24 6 0 3.956221 -0.572928 0.480104 25 6 0 -2.977919 3.597058 -0.246079 26 6 0 5.120890 -0.526509 1.254032 27 6 0 4.038277 -0.268058 -0.882542 28 6 0 6.333162 -0.183580 0.688085 29 6 0 5.245831 0.075484 -1.460238 30 6 0 6.401976 0.119880 -0.675901 31 6 0 7.652163 0.472722 -1.265721 32 1 0 -1.515927 -1.984387 1.025796 33 1 0 -0.339406 1.116156 1.146256 34 1 0 -1.705983 0.376729 1.999346 35 1 0 -0.102077 -2.047188 -1.677546 36 1 0 -1.756506 -2.606815 -1.385837 37 1 0 -0.393719 -3.443804 -0.632927 38 1 0 -1.027710 1.260000 -1.300214 39 1 0 -2.679610 0.076296 -2.539472 40 1 0 -5.971672 -1.260269 0.890821 41 1 0 -5.066801 -0.256788 -3.176834 42 1 0 -3.654539 1.967364 2.355628 43 1 0 3.074139 -1.158214 3.220545 44 1 0 -3.100053 4.356494 -1.000011 45 1 0 5.085385 -0.764356 2.307547 46 1 0 3.139035 -0.303964 -1.478835 47 1 0 7.227477 -0.151371 1.293089 48 1 0 5.300235 0.310032 -2.513421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433557 0.000000 3 F 8.724416 4.673594 0.000000 4 O 4.518225 4.240075 6.279848 0.000000 5 N 4.941085 3.370237 6.039760 2.975000 0.000000 6 N 2.557699 5.337803 8.666822 3.075753 4.859651 7 N 5.851986 4.488661 6.283565 2.841004 1.350219 8 N 7.008554 4.512202 5.880194 4.799377 2.183541 9 N 9.328327 12.825407 15.687278 9.476302 11.224993 10 C 3.786429 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118850 6.345016 2.384973 3.809212 12 C 3.543184 2.884120 6.361622 2.398289 1.445177 13 C 4.970134 2.361524 4.124132 2.411467 2.822463 14 C 3.954055 4.139948 6.358162 2.807714 4.993380 15 C 1.743189 4.157723 7.805931 2.976998 4.291004 16 C 5.210344 1.351913 3.580603 3.719902 3.282786 17 C 6.197075 3.606222 3.605042 2.741977 3.624108 18 C 2.533413 6.252167 9.921767 4.310578 5.665618 19 C 6.521206 2.334039 2.340068 4.850459 4.315336 20 C 7.351731 4.101246 2.350015 4.127340 4.583236 21 C 5.785862 3.400079 5.780837 4.212657 1.338818 22 C 1.710243 5.996846 10.106202 5.028929 5.791931 23 C 7.462532 3.583495 1.340296 4.976956 4.846704 24 C 3.971303 7.626673 11.067162 5.110733 6.667406 25 C 6.971844 4.997469 6.157334 4.056983 2.084033 26 C 4.692077 8.702177 12.365382 6.453571 7.744280 27 C 4.963275 8.061915 11.001158 4.868418 6.839286 28 C 6.063137 9.975468 13.460106 7.382272 8.797266 29 C 6.277400 9.420209 12.212824 6.039055 8.009087 30 C 6.748278 10.302351 13.394781 7.207580 8.919394 31 C 8.171021 11.690750 14.647370 8.436562 10.174537 32 H 2.788263 2.391652 6.061380 3.296074 4.032763 33 H 3.236365 3.872147 7.397184 2.524854 2.072510 34 H 3.184856 2.297674 6.429431 3.339645 2.055364 35 H 4.387104 4.973706 6.909533 2.511035 5.181750 36 H 4.820565 3.958804 5.425059 3.093395 5.111904 37 H 3.909433 4.666607 7.042108 3.831608 5.900306 38 H 5.131310 4.526886 6.302203 0.971618 2.522098 39 H 6.390607 4.478994 4.486488 2.329597 3.891823 40 H 6.939270 2.573523 2.603335 5.817727 4.983284 41 H 8.299054 5.180616 2.589144 4.749586 5.407649 42 H 5.648274 2.991854 5.848640 4.864017 2.123768 43 H 2.442404 6.800335 11.063273 6.058187 6.587249 44 H 7.925009 5.990694 6.566251 4.655478 3.121625 45 H 4.420937 8.664472 12.603227 6.927698 7.920840 46 H 4.892845 7.454153 10.083413 3.981012 6.239007 47 H 6.759890 10.823935 14.448722 8.405743 9.670117 48 H 7.098053 9.902937 12.329510 6.221278 8.367857 6 7 8 9 10 6 N 0.000000 7 N 5.204620 0.000000 8 N 7.029298 2.251451 0.000000 9 N 7.589788 10.929818 13.017247 0.000000 10 C 3.206514 2.955253 4.401994 10.345368 0.000000 11 C 2.479903 4.452430 5.824903 10.010622 1.553470 12 C 3.579171 2.420419 3.594076 10.434309 1.543458 13 C 4.636368 3.280799 4.147257 11.761389 1.526422 14 C 2.980839 5.377154 6.881315 10.012638 2.539450 15 C 1.295314 4.924712 6.456569 8.845567 2.526196 16 C 5.505584 4.074076 4.245920 12.878053 2.557919 17 C 5.434308 3.597802 4.517265 12.114588 2.540626 18 C 1.375832 6.065486 7.817625 6.845012 4.390073 19 C 6.827080 4.960103 4.705839 14.160832 3.846155 20 C 6.769092 4.564899 4.953111 13.458426 3.829779 21 C 6.084185 2.197318 1.321159 12.486411 3.520831 22 C 2.309396 6.452816 7.903250 7.752072 4.739285 23 C 7.345304 5.140044 5.021096 14.398213 4.310249 24 C 2.448620 6.839882 8.752366 5.378741 5.506456 25 C 6.510242 1.320293 1.352130 12.080348 4.057653 26 C 3.734683 7.966507 9.785607 4.820146 6.773436 27 C 2.820812 6.752718 8.847805 4.820413 5.596271 28 C 4.865488 8.866557 10.774153 3.501954 7.878160 29 C 4.202281 7.789508 9.926852 3.501660 6.887898 30 C 5.056262 8.790783 10.842768 2.586243 7.931858 31 C 6.448704 9.944479 12.022093 1.159586 9.251725 32 H 3.318629 4.916727 5.905592 10.905241 2.132782 33 H 3.019176 2.715387 4.195969 9.467169 2.150700 34 H 3.978896 3.295434 3.911176 11.036056 2.194125 35 H 2.728373 5.317761 7.084800 9.208613 2.809904 36 H 4.013549 5.452104 6.765657 10.960581 2.750908 37 H 3.219034 6.383895 7.831052 10.050956 3.485432 38 H 3.790811 2.022645 4.123564 9.719076 1.926988 39 H 5.191963 3.546488 4.890362 11.396062 2.708411 40 H 7.568953 5.763617 5.188134 15.011833 4.704352 41 H 7.498668 5.171946 5.591878 13.846733 4.699460 42 H 6.387747 3.221642 2.148695 13.043380 3.915947 43 H 3.348770 7.282143 8.627444 7.722168 5.747026 44 H 7.240189 2.096561 2.144317 12.328387 4.891199 45 H 4.095044 8.302621 9.955738 5.620065 7.044253 46 H 2.439311 6.070792 8.223558 5.636788 4.841455 47 H 5.828650 9.780390 11.619070 3.483949 8.844182 48 H 4.828813 7.990453 10.192936 3.483507 7.232068 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053865 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166209 3.065172 1.390071 3.838189 4.484123 17 C 3.538681 3.648950 1.392209 3.573294 4.871562 18 C 3.660040 4.401530 5.861304 4.259337 2.213818 19 C 4.436958 4.368954 2.443201 4.849398 5.816468 20 C 4.712737 4.803816 2.431764 4.633091 6.126479 21 C 4.793301 2.523224 3.432255 5.994420 5.377192 22 C 3.901908 4.474045 6.137319 4.769764 2.429245 23 C 5.049990 5.066194 2.783843 5.155510 6.497265 24 C 4.920035 5.545511 6.994400 5.290151 3.574140 25 C 5.581893 3.464106 3.998206 6.491667 6.157275 26 C 6.148229 6.642062 8.275876 6.582615 4.716053 27 C 5.194220 5.858390 7.019213 5.293086 4.109438 28 C 7.334993 7.787899 9.378129 7.641128 5.960171 29 C 6.552635 7.128923 8.285234 6.557596 5.491145 30 C 7.512740 8.005023 9.386609 7.634157 6.288139 31 C 8.884453 9.334658 10.684525 8.932034 7.696549 32 H 1.090399 2.801877 2.632335 2.152491 2.108864 33 H 2.847038 1.088493 3.444001 4.169689 2.625813 34 H 2.715828 1.085470 2.893234 4.193722 3.015676 35 H 2.153325 4.161707 3.516795 1.086999 2.720664 36 H 2.163783 4.222155 2.678455 1.088682 3.432408 37 H 2.157582 4.687469 3.994211 1.088447 2.727140 38 H 3.217930 2.428216 2.676498 3.756506 3.736840 39 H 3.718749 3.897132 2.125242 3.561654 4.885984 40 H 5.153797 5.039873 3.415774 5.639966 6.466157 41 H 5.587939 5.716722 3.414003 5.323911 6.974932 42 H 4.944825 2.859055 3.758613 6.230490 5.517232 43 H 4.933333 5.330104 7.130682 5.814601 3.485154 44 H 6.436050 4.443752 4.779769 7.212174 7.011276 45 H 6.334670 6.772653 8.533184 6.911531 4.843302 46 H 4.540588 5.304094 6.188336 4.506067 3.702657 47 H 8.272257 8.666165 10.353225 8.624335 6.853510 48 H 7.012701 7.594247 8.542595 6.864635 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619217 6.743744 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081503 2.420999 0.000000 21 C 3.411192 4.181966 6.837486 4.138594 4.803805 22 C 6.632006 7.218705 1.368586 7.986008 8.492540 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888507 7.715627 1.466494 9.231794 9.083901 25 C 4.525962 4.134930 7.348155 5.119649 4.765485 26 C 9.090192 9.062557 2.502832 10.451134 10.430095 27 C 8.093178 7.501537 2.474532 9.380396 8.865629 28 C 10.282688 10.052191 3.768504 11.633544 11.429613 29 C 9.409115 8.664358 3.750663 10.677790 10.015446 30 C 10.430342 9.878536 4.258800 11.741205 11.246258 31 C 11.773291 11.093273 5.685438 13.068103 12.448817 32 H 2.762545 3.831381 4.305309 3.980933 4.797672 33 H 4.117855 4.453413 3.632038 5.440120 5.703948 34 H 2.948166 4.200642 4.652257 4.234416 5.202572 35 H 4.557077 3.782179 4.045582 5.572171 4.940093 36 H 3.380210 2.937132 5.318560 4.155157 3.786873 37 H 4.559450 4.569074 4.300682 5.512997 5.517435 38 H 3.949047 2.841756 4.896188 4.994366 4.150330 39 H 3.343374 1.079620 6.517732 3.859914 2.142392 40 H 2.146494 3.859172 8.638275 1.078888 3.402966 41 H 3.828962 2.159402 8.837535 3.391557 1.079593 42 H 3.353970 4.695489 7.066793 4.018128 5.210593 43 H 7.544369 8.250336 2.210335 8.890066 9.512599 44 H 5.393436 4.647775 8.085989 5.858485 5.159874 45 H 9.205904 9.448171 2.733119 10.573901 10.793910 46 H 7.340227 6.554588 2.660498 8.578731 7.902897 47 H 11.206780 11.074425 4.640827 12.568413 12.452207 48 H 9.752102 8.752581 4.615231 10.962316 10.065351 21 22 23 24 25 21 C 0.000000 22 C 6.794858 0.000000 23 C 4.761398 8.801250 0.000000 24 C 7.897747 2.531738 9.738489 0.000000 25 C 2.087250 7.657520 5.201909 8.123941 0.000000 26 C 8.912046 3.017551 11.033367 1.399133 9.211125 27 C 8.144846 3.765026 9.693217 1.398743 8.035621 28 C 9.995931 4.397304 12.130002 2.417581 10.092676 29 C 9.316021 4.943855 10.919511 2.418359 9.028053 30 C 10.183262 5.202022 12.082840 2.792499 10.012889 31 C 11.438760 6.605202 13.347842 4.219156 11.126535 32 H 4.767296 4.221140 4.829877 5.677535 5.908267 33 H 3.238136 3.781273 6.088227 4.663601 3.880106 34 H 2.642262 4.407051 5.187303 5.938897 4.126775 35 H 6.316351 4.846944 5.700844 4.826870 6.494388 36 H 5.972326 5.788620 4.296140 6.344579 6.424868 37 H 6.863768 4.692652 5.909354 5.329422 7.510092 38 H 3.744353 5.590722 5.039705 5.600778 3.221235 39 H 4.667695 7.183082 3.362910 7.319398 4.212410 40 H 4.590469 8.503288 2.156440 9.960129 5.817965 41 H 5.634734 9.354096 2.137071 9.741051 5.273034 42 H 1.077113 6.822938 4.896179 8.239802 3.143660 43 H 7.510843 1.076284 9.768629 2.937797 8.441415 44 H 3.128142 8.504653 5.726859 8.733896 1.077067 45 H 8.999086 2.718875 11.276379 2.156665 9.516292 46 H 7.569979 4.027602 8.793631 2.139527 7.358993 47 H 10.826015 5.055030 13.115509 3.397024 10.980430 48 H 9.690950 5.882259 11.071085 3.398115 9.190931 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798886 6.118556 8.060097 7.492985 8.367611 33 H 5.703051 5.019579 6.813398 6.250735 7.054010 34 H 6.926581 6.458912 8.164631 7.770920 8.541775 35 H 6.179481 4.576009 7.105036 5.757871 6.928361 36 H 7.654747 6.269178 8.695743 7.498866 8.631321 37 H 6.517832 5.458045 7.591117 6.698833 7.673537 38 H 6.893552 5.307883 7.760134 6.386392 7.542538 39 H 8.694932 6.927770 9.576781 7.998586 9.270923 40 H 11.122736 10.214126 12.353513 11.538808 12.548569 41 H 11.112802 9.389694 12.037530 10.459804 11.744335 42 H 9.189182 8.640733 10.351880 9.866947 10.664748 43 H 2.907820 4.307814 4.240813 5.305469 5.281129 44 H 9.823865 8.506235 10.604126 9.391094 10.408771 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372384 3.318446 0.000000 34 H 9.911850 2.561014 1.772582 0.000000 35 H 8.163809 3.051389 4.246990 4.686942 0.000000 36 H 9.900557 2.502253 4.720188 4.512599 1.770709 37 H 8.970831 2.478026 4.895067 4.821553 1.768282 38 H 8.715571 4.021781 2.545519 3.482430 3.454948 39 H 10.417540 4.279219 4.488035 4.651783 3.449027 40 H 13.901899 4.516218 6.118420 4.701563 6.455067 41 H 12.882414 5.766750 6.551515 6.203974 5.486519 42 H 11.966186 4.685984 3.630047 2.540458 6.708435 43 H 6.613988 5.154434 4.596490 5.166908 5.905076 44 H 11.435228 6.842523 4.767329 5.174756 7.103102 45 H 4.570224 6.834376 5.857754 6.893457 6.666062 46 H 4.584428 5.546682 4.583382 6.002940 3.685529 47 H 2.667837 8.937478 7.673715 8.976881 8.132721 48 H 2.667356 8.015641 6.771161 8.334063 5.953163 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935826 4.793015 0.000000 39 H 3.063018 4.609916 2.380271 0.000000 40 H 4.976342 6.180873 5.966167 4.938723 0.000000 41 H 4.437156 6.202116 4.704956 2.493162 4.286208 42 H 6.206786 6.988930 4.556948 5.337474 4.234664 43 H 6.830251 5.665616 6.565834 8.234528 9.341559 44 H 7.102228 8.264602 3.738048 4.568019 6.585549 45 H 7.990445 6.770998 7.381320 9.192141 11.158475 46 H 5.410924 4.801511 4.454172 5.926735 9.462281 47 H 9.691119 8.522457 8.767285 10.625005 13.251754 48 H 7.718616 7.074508 6.512849 7.983310 11.878998 41 42 43 44 45 41 H 0.000000 42 H 6.127763 0.000000 43 H 10.392976 7.469432 0.000000 44 H 5.467085 4.156406 9.292241 0.000000 45 H 11.550020 9.157013 2.243614 10.206098 0.000000 46 H 8.379808 8.124942 4.776833 7.802266 4.282164 47 H 13.082071 11.137158 4.688181 11.499436 2.448148 48 H 10.403694 10.326779 6.323735 9.446116 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901100 0.0620182 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3310951283 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2912796525 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1112. Iteration 1 A*A^-1 deviation from orthogonality is 3.59D-15 for 3306 2786. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1112. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3633 238. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 2 cycles NFock= 2 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 0.000000791 -0.000003206 -0.000002086 2 9 0.000000407 -0.000003329 -0.000000801 3 9 0.000000099 0.000000043 -0.000000537 4 8 -0.000000258 0.000001430 0.000000617 5 7 -0.000000422 -0.000001593 0.000002666 6 7 0.000000450 0.000000174 -0.000001624 7 7 -0.000000972 -0.000000313 0.000004275 8 7 -0.000001161 -0.000001943 0.000005040 9 7 -0.000000419 0.000004758 0.000000391 10 6 -0.000000044 -0.000000243 0.000000080 11 6 0.000000400 -0.000000592 -0.000001925 12 6 -0.000000268 -0.000001663 0.000001353 13 6 0.000000057 -0.000000228 -0.000000145 14 6 0.000000578 0.000000991 -0.000003095 15 6 0.000000159 -0.000001148 -0.000001489 16 6 0.000000230 -0.000001692 -0.000000629 17 6 -0.000000096 0.000001419 0.000000208 18 6 0.000000501 -0.000000664 -0.000000956 19 6 0.000000247 -0.000001679 -0.000000722 20 6 -0.000000142 0.000001521 0.000000026 21 6 -0.000000336 -0.000003148 0.000003692 22 6 0.000000459 -0.000002509 -0.000001776 23 6 0.000000135 -0.000000028 -0.000000362 24 6 0.000000139 0.000000456 -0.000000933 25 6 -0.000000849 -0.000000613 0.000005051 26 6 0.000000225 -0.000000192 -0.000001074 27 6 -0.000000068 0.000002279 -0.000000555 28 6 0.000000046 0.000000872 -0.000000603 29 6 -0.000000193 0.000003414 -0.000000319 30 6 -0.000000137 0.000002677 -0.000000164 31 6 -0.000000140 0.000003899 0.000000000 32 1 0.000000638 -0.000001812 -0.000002368 33 1 -0.000000253 -0.000001655 0.000001650 34 1 0.000000062 -0.000003165 0.000000773 35 1 0.000000416 0.000002210 -0.000002598 36 1 0.000000592 0.000001345 -0.000003180 37 1 0.000000899 0.000000715 -0.000004414 38 1 -0.000000481 0.000001414 0.000001898 39 1 -0.000000277 0.000002619 0.000000465 40 1 0.000000417 -0.000002886 -0.000001021 41 1 -0.000000236 0.000002791 0.000000234 42 1 -0.000000436 -0.000004183 0.000003133 43 1 0.000000529 -0.000003425 -0.000001764 44 1 -0.000001386 0.000000484 0.000006204 45 1 0.000000391 -0.000001616 -0.000001346 46 1 -0.000000084 0.000002841 -0.000000587 47 1 0.000000120 0.000000341 -0.000000727 48 1 -0.000000327 0.000004831 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006204 RMS 0.000001818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000051 Search for a local minimum. Step number 205 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= -2.23D-11 DEPred=-1.61D-12 R= 1.38D+01 Trust test= 1.38D+01 RLast= 1.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-3.14320288D-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= 1.41320465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004549 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 -0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 -0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 -0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 -0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 -0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 -0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 -0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 -0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 -0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 -0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 -0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 -0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 0.00000 0.00000 0.00000 0.00000 2.64378 R48 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 0.00000 0.00000 0.00000 0.00000 1.56033 A2 1.86440 0.00000 0.00000 0.00000 0.00000 1.86440 A3 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A4 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A5 2.26836 -0.00000 0.00000 -0.00000 -0.00000 2.26836 A6 1.95327 -0.00000 0.00000 0.00000 0.00000 1.95327 A7 1.79047 0.00000 0.00000 0.00000 0.00000 1.79047 A8 1.79172 -0.00000 0.00000 -0.00000 -0.00000 1.79172 A9 1.87203 0.00000 0.00000 -0.00000 -0.00000 1.87203 A10 1.89699 0.00000 0.00000 0.00000 0.00000 1.89699 A11 1.92939 -0.00000 0.00000 0.00000 0.00000 1.92939 A12 1.92145 -0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91219 0.00000 0.00000 -0.00000 -0.00000 1.91219 A14 1.93088 0.00000 0.00000 -0.00000 -0.00000 1.93088 A15 1.93906 0.00000 0.00000 -0.00000 -0.00000 1.93906 A16 1.94826 -0.00000 0.00000 0.00000 0.00000 1.94827 A17 1.85396 -0.00000 0.00000 0.00000 0.00000 1.85396 A18 1.92373 0.00000 0.00000 -0.00000 -0.00000 1.92373 A19 1.91261 -0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.88394 0.00000 0.00000 -0.00000 -0.00000 1.88394 A21 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A22 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A23 1.88101 0.00000 0.00000 0.00000 0.00000 1.88101 A24 1.89125 0.00000 0.00000 0.00000 0.00000 1.89126 A25 1.95427 -0.00000 0.00000 -0.00000 -0.00000 1.95427 A26 1.90673 -0.00000 0.00000 -0.00000 -0.00000 1.90673 A27 2.13819 -0.00000 0.00000 0.00000 0.00000 2.13819 A28 2.11118 0.00000 0.00000 0.00000 0.00000 2.11118 A29 2.03382 -0.00000 0.00000 -0.00000 -0.00000 2.03382 A30 1.91725 -0.00000 0.00000 0.00000 0.00000 1.91725 A31 1.93000 -0.00000 0.00000 -0.00000 -0.00000 1.93000 A32 1.92164 0.00000 0.00000 -0.00000 -0.00000 1.92164 A33 1.90154 0.00000 0.00000 0.00000 0.00000 1.90154 A34 1.89801 0.00000 0.00000 0.00000 0.00000 1.89801 A35 1.89487 0.00000 0.00000 0.00000 0.00000 1.89487 A36 1.98688 -0.00000 0.00000 -0.00000 -0.00000 1.98688 A37 2.11701 0.00000 0.00000 -0.00000 -0.00000 2.11701 A38 2.17928 -0.00000 0.00000 0.00000 0.00000 2.17928 A39 2.07532 -0.00000 0.00000 0.00000 0.00000 2.07532 A40 2.04815 -0.00000 0.00000 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2.25156 -0.00000 0.00000 0.00000 0.00000 2.25156 A60 2.06724 0.00000 0.00000 -0.00000 -0.00000 2.06724 A61 2.08310 -0.00000 0.00000 0.00000 0.00000 2.08310 A62 2.13285 0.00000 0.00000 -0.00000 -0.00000 2.13285 A63 2.12396 0.00000 0.00000 -0.00000 -0.00000 2.12396 A64 2.08456 -0.00000 0.00000 0.00000 0.00000 2.08457 A65 2.07466 -0.00000 0.00000 -0.00000 -0.00000 2.07465 A66 2.00363 -0.00000 0.00000 0.00000 0.00000 2.00363 A67 2.12317 0.00000 0.00000 -0.00000 -0.00000 2.12317 A68 2.15637 -0.00000 0.00000 -0.00000 -0.00000 2.15637 A69 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A70 2.09974 -0.00000 0.00000 0.00000 0.00000 2.09974 A71 2.07486 -0.00000 0.00000 -0.00000 -0.00000 2.07486 A72 2.10908 -0.00000 0.00000 0.00000 0.00000 2.10908 A73 2.07370 0.00000 0.00000 0.00000 0.00000 2.07370 A74 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A75 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A76 2.09970 0.00000 0.00000 -0.00000 -0.00000 2.09970 A77 2.09308 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.06463 D12 3.13166 -0.00000 0.00000 0.00000 0.00000 3.13166 D13 1.97131 -0.00000 0.00000 -0.00001 -0.00001 1.97131 D14 -2.23600 -0.00000 0.00000 -0.00000 -0.00000 -2.23601 D15 -0.16897 0.00000 0.00000 -0.00001 -0.00001 -0.16897 D16 -0.02078 -0.00000 0.00000 -0.00000 -0.00000 -0.02078 D17 3.12736 -0.00000 0.00000 0.00000 0.00000 3.12736 D18 -3.01615 -0.00000 0.00000 0.00000 0.00000 -3.01615 D19 0.13199 -0.00000 0.00000 0.00001 0.00001 0.13199 D20 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D21 3.13141 -0.00000 0.00000 -0.00000 -0.00000 3.13141 D22 0.00069 -0.00000 0.00000 0.00000 0.00000 0.00069 D23 -3.13929 -0.00000 0.00000 -0.00000 -0.00000 -3.13930 D24 -0.00381 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D25 3.13251 -0.00000 0.00000 -0.00000 -0.00000 3.13251 D26 0.01703 -0.00000 0.00000 0.00000 0.00000 0.01703 D27 -3.13146 -0.00000 0.00000 -0.00000 -0.00000 -3.13146 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13887 0.00000 0.00000 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-0.00000 1.26331 D48 -3.04025 -0.00000 0.00000 -0.00000 -0.00000 -3.04025 D49 0.10093 -0.00000 0.00000 -0.00000 -0.00000 0.10093 D50 1.18350 -0.00000 0.00000 -0.00000 -0.00000 1.18349 D51 -1.95851 -0.00000 0.00000 -0.00000 -0.00000 -1.95851 D52 -0.93802 0.00000 0.00000 -0.00000 -0.00000 -0.93802 D53 2.20316 -0.00000 0.00000 -0.00000 -0.00000 2.20315 D54 1.12637 -0.00000 0.00000 0.00000 0.00000 1.12637 D55 -0.97306 -0.00000 0.00000 0.00000 0.00000 -0.97306 D56 -3.06703 -0.00000 0.00000 0.00000 0.00000 -3.06703 D57 -1.04260 0.00000 0.00000 0.00000 0.00000 -1.04260 D58 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D59 1.04718 0.00000 0.00000 0.00000 0.00000 1.04718 D60 -3.11349 -0.00000 0.00000 0.00000 0.00000 -3.11348 D61 1.07026 -0.00000 0.00000 0.00000 0.00000 1.07027 D62 -1.02370 -0.00000 0.00000 0.00000 0.00000 -1.02370 D63 1.84451 -0.00000 0.00000 -0.00001 -0.00001 1.84450 D64 -1.29117 -0.00000 0.00000 -0.00001 -0.00001 -1.29118 D65 -2.27501 -0.00000 0.00000 -0.00001 -0.00001 -2.27502 D66 0.87249 -0.00000 0.00000 -0.00001 -0.00001 0.87248 D67 -0.18667 -0.00000 0.00000 -0.00001 -0.00001 -0.18668 D68 2.96084 -0.00000 0.00000 -0.00001 -0.00001 2.96083 D69 0.00557 -0.00000 0.00000 0.00000 0.00000 0.00557 D70 3.13868 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D71 -3.13563 -0.00000 0.00000 0.00000 0.00000 -3.13562 D72 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D73 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D74 0.00761 0.00000 0.00000 0.00000 0.00000 0.00761 D75 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00076 D76 -3.13437 -0.00000 0.00000 -0.00000 -0.00000 -3.13437 D77 3.13573 0.00000 0.00000 -0.00000 -0.00000 3.13573 D78 -0.00305 0.00000 0.00000 -0.00000 -0.00000 -0.00305 D79 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D80 -3.13628 -0.00000 0.00000 0.00000 0.00000 -3.13628 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14060 -0.00000 0.00000 0.00000 0.00000 -3.14060 D83 3.13587 0.00000 0.00000 0.00000 0.00000 3.13587 D84 -0.00559 0.00000 0.00000 0.00000 0.00000 -0.00559 D85 0.00358 0.00000 0.00000 0.00000 0.00000 0.00358 D86 -3.13963 -0.00000 0.00000 -0.00001 -0.00001 -3.13964 D87 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13976 D88 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D89 -3.07209 -0.00000 0.00000 -0.00007 -0.00007 -3.07216 D90 0.06920 -0.00000 0.00000 -0.00007 -0.00007 0.06913 D91 0.07133 -0.00000 0.00000 -0.00007 -0.00007 0.07126 D92 -3.07057 -0.00000 0.00000 -0.00007 -0.00007 -3.07064 D93 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D94 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D95 -0.00254 0.00000 0.00000 -0.00000 -0.00000 -0.00254 D96 3.13806 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D98 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D99 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13968 -0.00000 0.00000 -0.00000 -0.00000 -3.13968 D102 0.00713 -0.00000 0.00000 -0.00001 -0.00001 0.00712 D103 0.00222 0.00000 0.00000 -0.00000 -0.00000 0.00221 D104 -3.13416 -0.00000 0.00000 -0.00001 -0.00001 -3.13416 D105 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D106 0.00050 -0.00000 0.00000 0.00000 0.00000 0.00051 D107 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D108 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14138 D109 -0.00167 -0.00000 0.00000 0.00000 0.00000 -0.00166 D110 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D111 3.13478 -0.00000 0.00000 0.00001 0.00001 3.13479 D112 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D113 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D114 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D115 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D120 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D121 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000309 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.970700D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563767 2.599339 2 9 0 -3.557639 -0.956643 1.729425 3 9 0 -6.923133 -0.957274 -1.513402 4 8 0 -0.782908 0.324107 -1.209758 5 7 0 -2.191453 1.985872 0.816362 6 7 0 1.565470 -1.040960 0.233159 7 7 0 -1.983738 2.729478 -0.291336 8 7 0 -3.807518 3.454261 0.812091 9 7 0 8.668252 0.759122 -1.745504 10 6 0 -1.504161 -0.181147 -0.113050 11 6 0 -0.862869 -1.542490 0.272643 12 6 0 -1.381605 0.814052 1.060332 13 6 0 -2.968664 -0.393858 -0.487144 14 6 0 -0.774664 -2.470195 -0.935789 15 6 0 0.493710 -1.360421 0.886698 16 6 0 -3.929640 -0.773792 0.442627 17 6 0 -3.407241 -0.212288 -1.795934 18 6 0 2.658689 -0.932238 1.061390 19 6 0 -5.260512 -0.969866 0.133246 20 6 0 -4.733918 -0.398483 -2.159669 21 6 0 -3.287277 2.421177 1.450485 22 6 0 2.399401 -1.179306 2.382282 23 6 0 -5.637028 -0.774493 -1.183375 24 6 0 3.956226 -0.572928 0.480098 25 6 0 -2.977933 3.597061 -0.246045 26 6 0 5.120878 -0.526431 1.254046 27 6 0 4.038302 -0.268144 -0.882565 28 6 0 6.333154 -0.183512 0.688102 29 6 0 5.245860 0.075388 -1.460260 30 6 0 6.401989 0.119861 -0.675902 31 6 0 7.652179 0.472692 -1.265721 32 1 0 -1.515923 -1.984392 1.025779 33 1 0 -0.339413 1.116155 1.146270 34 1 0 -1.705989 0.376716 1.999352 35 1 0 -0.102071 -2.047162 -1.677563 36 1 0 -1.756500 -2.606793 -1.385862 37 1 0 -0.393713 -3.443789 -0.632958 38 1 0 -1.027717 1.260019 -1.300200 39 1 0 -2.679617 0.076330 -2.539467 40 1 0 -5.971670 -1.260293 0.890811 41 1 0 -5.066807 -0.256756 -3.176831 42 1 0 -3.654553 1.967338 2.355644 43 1 0 3.074137 -1.158212 3.220538 44 1 0 -3.100068 4.356503 -0.999971 45 1 0 5.085358 -0.764204 2.307577 46 1 0 3.139073 -0.304108 -1.478874 47 1 0 7.227455 -0.151241 1.293121 48 1 0 5.300280 0.309868 -2.513458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433550 0.000000 3 F 8.724413 4.673594 0.000000 4 O 4.518219 4.240076 6.279848 0.000000 5 N 4.941073 3.370243 6.039760 2.975000 0.000000 6 N 2.557699 5.337805 8.666825 3.075759 4.859661 7 N 5.851973 4.488667 6.283567 2.841004 1.350219 8 N 7.008543 4.512208 5.880189 4.799375 2.183541 9 N 9.328327 12.825420 15.687294 9.476323 11.225029 10 C 3.786423 2.865812 5.650542 1.406504 2.456043 11 C 2.829498 3.118848 6.345017 2.384972 3.809213 12 C 3.543173 2.884123 6.361622 2.398289 1.445177 13 C 4.970129 2.361524 4.124132 2.411467 2.822464 14 C 3.954060 4.139945 6.358163 2.807712 4.993381 15 C 1.743189 4.157722 7.805932 2.976998 4.291005 16 C 5.210339 1.351913 3.580603 3.719903 3.282790 17 C 6.197072 3.606222 3.605042 2.741978 3.624105 18 C 2.533413 6.252167 9.921769 4.310581 5.665623 19 C 6.521202 2.334039 2.340068 4.850460 4.315339 20 C 7.351728 4.101246 2.350015 4.127341 4.583234 21 C 5.785851 3.400084 5.780831 4.212655 1.338818 22 C 1.710243 5.996843 10.106201 5.028925 5.791925 23 C 7.462528 3.583495 1.340296 4.976957 4.846705 24 C 3.971303 7.626678 11.067168 5.110741 6.667420 25 C 6.971832 4.997476 6.157334 4.056982 2.084032 26 C 4.692075 8.702168 12.365379 6.453560 7.744251 27 C 4.963277 8.061937 11.001177 4.868458 6.839356 28 C 6.063136 9.975463 13.460106 7.382268 8.797250 29 C 6.277401 9.420232 12.212846 6.039095 8.009157 30 C 6.748278 10.302361 13.394794 7.207598 8.919422 31 C 8.171021 11.690762 14.647384 8.436582 10.174570 32 H 2.788265 2.391649 6.061380 3.296074 4.032764 33 H 3.236351 3.872149 7.397184 2.524855 2.072510 34 H 3.184846 2.297676 6.429429 3.339645 2.055364 35 H 4.387107 4.973705 6.909536 2.511036 5.181751 36 H 4.820569 3.958801 5.425060 3.093391 5.111902 37 H 3.909444 4.666602 7.042106 3.831607 5.900306 38 H 5.131301 4.526889 6.302204 0.971618 2.522098 39 H 6.390605 4.478995 4.486488 2.329598 3.891818 40 H 6.939266 2.573523 2.603334 5.817728 4.983288 41 H 8.299052 5.180616 2.589144 4.749586 5.407646 42 H 5.648264 2.991858 5.848632 4.864015 2.123768 43 H 2.442403 6.800330 11.063271 6.058183 6.587242 44 H 7.924996 5.990701 6.566252 4.655477 3.121625 45 H 4.420935 8.664450 12.603215 6.927671 7.920772 46 H 4.892849 7.454189 10.083442 3.981082 6.239121 47 H 6.759887 10.823922 14.448717 8.405729 9.670077 48 H 7.098055 9.902970 12.329541 6.221335 8.367960 6 7 8 9 10 6 N 0.000000 7 N 5.204630 0.000000 8 N 7.029308 2.251452 0.000000 9 N 7.589790 10.929859 13.017293 0.000000 10 C 3.206520 2.955252 4.401992 10.345385 0.000000 11 C 2.479904 4.452430 5.824903 10.010625 1.553471 12 C 3.579181 2.420419 3.594076 10.434336 1.543458 13 C 4.636373 3.280801 4.147254 11.761406 1.526422 14 C 2.980835 5.377153 6.881313 10.012632 2.539450 15 C 1.295314 4.924712 6.456570 8.845569 2.526197 16 C 5.505587 4.074081 4.245921 12.878068 2.557920 17 C 5.434313 3.597800 4.517256 12.114607 2.540626 18 C 1.375833 6.065489 7.817631 6.845013 4.390076 19 C 6.827083 4.960107 4.705839 14.160846 3.846156 20 C 6.769098 4.564898 4.953101 13.458445 3.829780 21 C 6.084195 2.197317 1.321159 12.486451 3.520829 22 C 2.309396 6.452808 7.903245 7.752072 4.739282 23 C 7.345308 5.140046 5.021091 14.398229 4.310249 24 C 2.448621 6.839895 8.752382 5.378742 5.506463 25 C 6.510252 1.320293 1.352131 12.080393 4.057652 26 C 3.734686 7.966475 9.785576 4.820147 6.773427 27 C 2.820812 6.752796 8.847884 4.820413 5.596303 28 C 4.865490 8.866538 10.774135 3.501954 7.878156 29 C 4.202282 7.789588 9.926934 3.501660 6.887929 30 C 5.056264 8.790814 10.842803 2.586243 7.931873 31 C 6.448706 9.944517 12.022135 1.159586 9.251741 32 H 3.318629 4.916727 5.905592 10.905242 2.132783 33 H 3.019188 2.715387 4.195970 9.467200 2.150701 34 H 3.978905 3.295433 3.911176 11.036080 2.194125 35 H 2.728369 5.317762 7.084799 9.208606 2.809906 36 H 4.013546 5.452102 6.765652 10.960575 2.750907 37 H 3.219029 6.383895 7.831049 10.050942 3.485432 38 H 3.790819 2.022645 4.123562 9.719105 1.926988 39 H 5.191970 3.546483 4.890350 11.396084 2.708411 40 H 7.568956 5.763622 5.188137 15.011846 4.704352 41 H 7.498674 5.171943 5.591866 13.846753 4.699460 42 H 6.387757 3.221642 2.148695 13.043417 3.915945 43 H 3.348770 7.282135 8.627438 7.722168 5.747023 44 H 7.240198 2.096561 2.144317 12.328436 4.891198 45 H 4.095048 8.302547 9.955661 5.620064 7.044229 46 H 2.439310 6.070921 8.223685 5.636787 4.841510 47 H 5.828653 9.780344 11.619022 3.483949 8.844169 48 H 4.828813 7.990573 10.193059 3.483507 7.232113 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890906 3.053865 0.000000 15 C 1.500173 2.876680 3.848340 2.482303 0.000000 16 C 3.166208 3.065173 1.390071 3.838188 4.484123 17 C 3.538682 3.648948 1.392209 3.573297 4.871564 18 C 3.660041 4.401535 5.861307 4.259337 2.213819 19 C 4.436957 4.368955 2.443201 4.849397 5.816467 20 C 4.712739 4.803815 2.431764 4.633094 6.126481 21 C 4.793300 2.523223 3.432251 5.994418 5.377193 22 C 3.901908 4.474040 6.137317 4.769767 2.429245 23 C 5.049990 5.066193 2.783843 5.155510 6.497266 24 C 4.920037 5.545523 6.994407 5.290149 3.574141 25 C 5.581892 3.464105 3.998206 6.491666 6.157275 26 C 6.148232 6.642041 8.275870 6.582630 4.716054 27 C 5.194222 5.858446 7.019240 5.293062 4.109440 28 C 7.334996 7.787888 9.378127 7.641140 5.960173 29 C 6.552638 7.128977 8.285262 6.557574 5.491147 30 C 7.512743 8.005045 9.386622 7.634152 6.288141 31 C 8.884457 9.334683 10.684541 8.932028 7.696551 32 H 1.090399 2.801878 2.632335 2.152491 2.108864 33 H 2.847038 1.088493 3.444001 4.169690 2.625814 34 H 2.715829 1.085470 2.893233 4.193723 3.015678 35 H 2.153326 4.161709 3.516798 1.086999 2.720663 36 H 2.163783 4.222155 2.678454 1.088682 3.432408 37 H 2.157582 4.687470 3.994210 1.088447 2.727141 38 H 3.217929 2.428216 2.676499 3.756504 3.736839 39 H 3.718752 3.897130 2.125242 3.561659 4.885987 40 H 5.153796 5.039874 3.415774 5.639964 6.466156 41 H 5.587941 5.716720 3.414003 5.323915 6.974934 42 H 4.944824 2.859055 3.758608 6.230488 5.517234 43 H 4.933332 5.330099 7.130679 5.814604 3.485154 44 H 6.436050 4.443751 4.779770 7.212172 7.011276 45 H 6.334674 6.772602 8.533165 6.911562 4.843305 46 H 4.540589 5.304185 6.188380 4.506020 3.702658 47 H 8.272261 8.666136 10.353215 8.624355 6.853512 48 H 7.012702 7.594324 8.542635 6.864600 6.119971 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619218 6.743747 0.000000 19 C 1.380356 2.780336 7.973494 0.000000 20 C 2.749484 1.388180 8.081506 2.420999 0.000000 21 C 3.411192 4.181957 6.837492 4.138592 4.803796 22 C 6.632003 7.218704 1.368586 7.986006 8.492540 23 C 2.357765 2.379759 8.595509 1.383266 1.382079 24 C 7.888512 7.715635 1.466494 9.231799 9.083908 25 C 4.525966 4.134924 7.348159 5.119653 4.765481 26 C 9.090185 9.062553 2.502832 10.451128 10.430092 27 C 8.093201 7.501564 2.474533 9.380417 8.865653 28 C 10.282685 10.052191 3.768504 11.633542 11.429614 29 C 9.409139 8.664386 3.750664 10.677812 10.015473 30 C 10.430353 9.878551 4.258801 11.741216 11.246273 31 C 11.773305 11.093290 5.685439 13.068116 12.448834 32 H 2.762543 3.831382 4.305309 3.980932 4.797673 33 H 4.117856 4.453413 3.632043 5.440120 5.703948 34 H 2.948166 4.200640 4.652262 4.234415 5.202570 35 H 4.557078 3.782184 4.045580 5.572172 4.940098 36 H 3.380207 2.937134 5.318560 4.155155 3.786875 37 H 4.559446 4.569076 4.300682 5.512993 5.517437 38 H 3.949049 2.841756 4.896191 4.994368 4.150330 39 H 3.343374 1.079620 6.517737 3.859914 2.142392 40 H 2.146494 3.859172 8.638276 1.078888 3.402966 41 H 3.828963 2.159402 8.837538 3.391557 1.079594 42 H 3.353968 4.695480 7.066800 4.018125 5.210584 43 H 7.544366 8.250334 2.210335 8.890062 9.512598 44 H 5.393441 4.647771 8.085993 5.858490 5.159870 45 H 9.205885 9.448156 2.733119 10.573885 10.793897 46 H 7.340264 6.554631 2.660500 8.578764 7.902934 47 H 11.206770 11.074419 4.640828 12.568404 12.452202 48 H 9.752137 8.752622 4.615232 10.962348 10.065388 21 22 23 24 25 21 C 0.000000 22 C 6.794853 0.000000 23 C 4.761392 8.801248 0.000000 24 C 7.897762 2.531738 9.738495 0.000000 25 C 2.087250 7.657513 5.201909 8.123955 0.000000 26 C 8.912017 3.017549 11.033363 1.399133 9.211091 27 C 8.144917 3.765028 9.693239 1.398743 8.035702 28 C 9.995915 4.397302 12.130002 2.417581 10.092655 29 C 9.316094 4.943856 10.919534 2.418360 9.028138 30 C 10.183293 5.202022 12.082852 2.792499 10.012923 31 C 11.438797 6.605202 13.347857 4.219156 11.126576 32 H 4.767295 4.221141 4.829878 5.677536 5.908267 33 H 3.238137 3.781266 6.088228 4.663615 3.880105 34 H 2.642262 4.407047 5.187302 5.938908 4.126774 35 H 6.316350 4.846945 5.700847 4.826867 6.494388 36 H 5.972322 5.788622 4.296140 6.344577 6.424864 37 H 6.863766 4.692659 5.909353 5.329419 7.510091 38 H 3.744352 5.590716 5.039706 5.600789 3.221234 39 H 4.667685 7.183081 3.362910 7.319407 4.212401 40 H 4.590470 8.503286 2.156440 9.960133 5.817971 41 H 5.634724 9.354095 2.137071 9.741058 5.273026 42 H 1.077113 6.822935 4.896172 8.239816 3.143660 43 H 7.510839 1.076284 9.768627 2.937796 8.441408 44 H 3.128142 8.504645 5.726860 8.733910 1.077067 45 H 8.999016 2.718871 11.276366 2.156666 9.516212 46 H 7.570093 4.027606 8.793665 2.139527 7.359127 47 H 10.825973 5.055027 13.115503 3.397024 10.980380 48 H 9.691058 5.882262 11.071118 3.398116 9.191060 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447010 2.446644 1.426657 32 H 6.798889 6.118554 8.060100 7.492983 8.367612 33 H 5.703024 5.019646 6.813384 6.250798 7.054036 34 H 6.926562 6.458960 8.164621 7.770966 8.541795 35 H 6.179495 4.575983 7.105047 5.757848 6.928356 36 H 7.654761 6.269156 8.695753 7.498846 8.631317 37 H 6.517859 5.458002 7.591136 6.698793 7.673526 38 H 6.893533 5.307941 7.760125 6.386450 7.542561 39 H 8.694929 6.927800 9.576782 7.998618 9.270940 40 H 11.122729 10.214145 12.353511 11.538828 12.548579 41 H 11.112800 9.389717 12.037532 10.459830 11.744350 42 H 9.189156 8.640798 10.351866 9.867013 10.664777 43 H 2.907815 4.307818 4.240809 5.305471 5.281129 44 H 9.823828 8.506319 10.604103 9.391184 10.408806 45 H 1.080614 3.394026 2.125299 3.863583 3.378792 46 H 3.383169 1.079578 3.861668 2.140774 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372413 3.318446 0.000000 34 H 9.911872 2.561015 1.772582 0.000000 35 H 8.163803 3.051389 4.246992 4.686944 0.000000 36 H 9.900551 2.502254 4.720188 4.512599 1.770709 37 H 8.970819 2.478025 4.895068 4.821554 1.768282 38 H 8.715599 4.021781 2.545520 3.482429 3.454949 39 H 10.417560 4.279221 4.488034 4.651780 3.449035 40 H 13.901911 4.516216 6.118421 4.701563 6.455067 41 H 12.882432 5.766752 6.551514 6.203971 5.486525 42 H 11.966221 4.685984 3.630048 2.540458 6.708435 43 H 6.613988 5.154434 4.596483 5.166904 5.905076 44 H 11.435272 6.842524 4.767329 5.174756 7.103102 45 H 4.570223 6.834383 5.857690 6.893410 6.666090 46 H 4.584428 5.546678 4.583492 6.003016 3.685476 47 H 2.667837 8.937482 7.673680 8.976855 8.132739 48 H 2.667356 8.015638 6.771251 8.334129 5.953126 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935823 4.793014 0.000000 39 H 3.063021 4.609921 2.380269 0.000000 40 H 4.976340 6.180868 5.966169 4.938722 0.000000 41 H 4.437158 6.202119 4.704955 2.493161 4.286208 42 H 6.206783 6.988928 4.556946 5.337464 4.234663 43 H 6.830254 5.665623 6.565829 8.234527 9.341555 44 H 7.102224 8.264600 3.738047 4.568010 6.585556 45 H 7.990473 6.771052 7.381275 9.192126 11.158459 46 H 5.410883 4.801432 4.454274 5.926782 9.462311 47 H 9.691138 8.522492 8.767259 10.624999 13.251745 48 H 7.718583 7.074445 6.512935 7.983356 11.879027 41 42 43 44 45 41 H 0.000000 42 H 6.127752 0.000000 43 H 10.392975 7.469429 0.000000 44 H 5.467078 4.156406 9.292233 0.000000 45 H 11.550009 9.156947 2.243603 10.206015 0.000000 46 H 8.379843 8.125045 4.776838 7.802406 4.282164 47 H 13.082068 11.137120 4.688175 11.499382 2.448147 48 H 10.403731 10.326877 6.323739 9.446255 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901108 0.0620180 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3303999214 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2905844494 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.chk" B after Tr= 0.000000 -0.000003 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1329 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2264 2030. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000376 -0.000003189 -0.000001866 2 9 0.000000406 -0.000003335 -0.000000837 3 9 -0.000000001 0.000000036 -0.000000596 4 8 -0.000000262 0.000001532 0.000000575 5 7 -0.000001053 -0.000002059 0.000003217 6 7 -0.000000056 0.000000091 -0.000001075 7 7 -0.000000524 0.000000212 0.000003733 8 7 -0.000000582 -0.000002488 0.000005126 9 7 -0.000000493 0.000004678 0.000000424 10 6 0.000000042 -0.000000448 0.000000053 11 6 0.000000546 -0.000000676 -0.000001766 12 6 0.000000005 -0.000002149 0.000001310 13 6 0.000000031 -0.000000135 -0.000000069 14 6 0.000000604 0.000001123 -0.000003009 15 6 0.000001042 -0.000000960 -0.000002097 16 6 0.000000440 -0.000001606 -0.000000514 17 6 -0.000000139 0.000001418 0.000000108 18 6 0.000000128 -0.000000585 -0.000001955 19 6 0.000000057 -0.000001705 -0.000000752 20 6 0.000000014 0.000001555 -0.000000043 21 6 -0.000000610 -0.000002486 0.000003787 22 6 0.000000496 -0.000002647 -0.000001464 23 6 0.000000164 -0.000000042 -0.000000285 24 6 0.000000174 0.000000515 -0.000001207 25 6 -0.000001427 -0.000000445 0.000005030 26 6 0.000000179 -0.000000246 -0.000001004 27 6 0.000000019 0.000002331 -0.000000447 28 6 0.000000103 0.000000865 -0.000000807 29 6 -0.000000175 0.000003414 -0.000000085 30 6 -0.000000214 0.000002651 -0.000000349 31 6 -0.000000151 0.000004022 0.000000038 32 1 0.000000588 -0.000001827 -0.000002324 33 1 -0.000000214 -0.000001596 0.000001603 34 1 0.000000014 -0.000003152 0.000000822 35 1 0.000000362 0.000002178 -0.000002547 36 1 0.000000562 0.000001316 -0.000003214 37 1 0.000000896 0.000000730 -0.000004439 38 1 -0.000000463 0.000001424 0.000001882 39 1 -0.000000268 0.000002605 0.000000465 40 1 0.000000442 -0.000002884 -0.000000991 41 1 -0.000000248 0.000002779 0.000000263 42 1 -0.000000335 -0.000004163 0.000002918 43 1 0.000000694 -0.000003428 -0.000001523 44 1 -0.000001343 0.000000424 0.000006225 45 1 0.000000386 -0.000001669 -0.000001278 46 1 -0.000000062 0.000002868 -0.000000501 47 1 0.000000182 0.000000300 -0.000000684 48 1 -0.000000331 0.000004852 0.000000147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006225 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000501 RMS 0.000000087 Search for a local minimum. Step number 206 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= 9.55D-12 DEPred=-1.97D-11 R=-4.85D-01 Trust test=-4.85D-01 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-8.12987927D-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: 0.43472 0.56528 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002544 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 0.00000 0.00000 -0.00000 0.00000 3.23189 R3 2.55474 -0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 -0.00000 -0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 -0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 -0.00000 0.00000 -0.00000 2.59995 R12 2.49499 0.00000 0.00000 -0.00000 0.00000 2.49499 R13 2.49663 -0.00000 -0.00000 0.00000 -0.00000 2.49663 R14 2.55516 -0.00000 -0.00000 0.00000 -0.00000 2.55516 R15 2.19130 -0.00000 -0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 -0.00000 -0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 -0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 -0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 -0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 -0.00000 -0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 0.00000 0.00000 -0.00000 0.00000 2.63089 R26 2.05413 -0.00000 -0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 -0.00000 -0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 0.00000 0.00000 -0.00000 0.00000 2.04019 R32 2.58625 0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 -0.00000 -0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 0.00000 -0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 -0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 -0.00000 -0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 0.00000 -0.00000 0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 -0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 -0.00000 -0.00000 0.00000 -0.00000 2.03536 R43 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 -0.00000 -0.00000 0.00000 -0.00000 2.61161 R46 2.04011 -0.00000 0.00000 -0.00000 0.00000 2.04011 R47 2.64378 -0.00000 -0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 -0.00000 -0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 0.00000 -0.00000 0.00000 0.00000 2.69599 A1 1.56033 -0.00000 -0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 0.00000 -0.00000 0.00000 0.00000 1.86440 A3 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A4 1.91285 -0.00000 -0.00000 0.00000 -0.00000 1.91285 A5 2.26836 0.00000 0.00000 0.00000 0.00000 2.26836 A6 1.95327 -0.00000 -0.00000 -0.00000 -0.00000 1.95327 A7 1.79047 -0.00000 -0.00000 0.00000 0.00000 1.79047 A8 1.79172 0.00000 0.00000 0.00000 0.00000 1.79172 A9 1.87203 0.00000 0.00000 0.00000 0.00000 1.87203 A10 1.89699 -0.00000 -0.00000 -0.00000 -0.00000 1.89699 A11 1.92939 -0.00000 -0.00000 -0.00000 -0.00000 1.92939 A12 1.92145 0.00000 -0.00000 -0.00000 -0.00000 1.92145 A13 1.91219 0.00000 0.00000 0.00000 0.00000 1.91219 A14 1.93088 -0.00000 0.00000 -0.00000 0.00000 1.93088 A15 1.93906 -0.00000 0.00000 -0.00000 0.00000 1.93906 A16 1.94827 0.00000 -0.00000 -0.00000 -0.00000 1.94826 A17 1.85396 0.00000 -0.00000 0.00000 0.00000 1.85396 A18 1.92373 0.00000 0.00000 0.00000 0.00000 1.92373 A19 1.91261 0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.88394 -0.00000 0.00000 -0.00000 -0.00000 1.88394 A21 1.92835 -0.00000 -0.00000 -0.00000 -0.00000 1.92835 A22 1.90162 0.00000 -0.00000 -0.00000 -0.00000 1.90162 A23 1.88101 -0.00000 -0.00000 0.00000 -0.00000 1.88101 A24 1.89126 -0.00000 -0.00000 -0.00000 -0.00000 1.89125 A25 1.95427 0.00000 0.00000 0.00000 0.00000 1.95427 A26 1.90673 0.00000 0.00000 0.00000 0.00000 1.90673 A27 2.13819 -0.00000 -0.00000 -0.00000 -0.00000 2.13819 A28 2.11118 0.00000 -0.00000 0.00000 -0.00000 2.11118 A29 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 A30 1.91725 -0.00000 -0.00000 -0.00000 -0.00000 1.91725 A31 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 A32 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A33 1.90154 -0.00000 -0.00000 -0.00000 -0.00000 1.90154 A34 1.89801 -0.00000 -0.00000 -0.00000 -0.00000 1.89801 A35 1.89487 -0.00000 -0.00000 -0.00000 -0.00000 1.89487 A36 1.98688 0.00000 0.00000 0.00000 0.00000 1.98688 A37 2.11701 -0.00000 0.00000 -0.00000 -0.00000 2.11701 A38 2.17928 0.00000 -0.00000 0.00000 -0.00000 2.17928 A39 2.07532 -0.00000 -0.00000 0.00000 -0.00000 2.07532 A40 2.04815 0.00000 0.00000 -0.00000 -0.00000 2.04815 A41 2.15969 -0.00000 0.00000 0.00000 0.00000 2.15969 A42 2.12927 -0.00000 -0.00000 -0.00000 -0.00000 2.12927 A43 2.06007 0.00000 -0.00000 0.00000 -0.00000 2.06007 A44 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A45 2.00006 0.00000 0.00000 -0.00000 0.00000 2.00006 A46 2.07577 0.00000 -0.00000 -0.00000 -0.00000 2.07577 A47 2.20735 -0.00000 0.00000 0.00000 0.00000 2.20735 A48 2.04396 -0.00000 -0.00000 -0.00000 -0.00000 2.04396 A49 2.11342 -0.00000 -0.00000 -0.00000 -0.00000 2.11342 A50 2.12580 0.00000 0.00000 0.00000 0.00000 2.12580 A51 2.06677 0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12228 0.00000 0.00000 0.00000 0.00000 2.12228 A53 2.09413 -0.00000 -0.00000 -0.00000 -0.00000 2.09413 A54 1.92590 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.396226D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563769 2.599345 2 9 0 -3.557639 -0.956630 1.729429 3 9 0 -6.923132 -0.957276 -1.513400 4 8 0 -0.782906 0.324097 -1.209761 5 7 0 -2.191449 1.985873 0.816351 6 7 0 1.565468 -1.040961 0.233164 7 7 0 -1.983732 2.729474 -0.291351 8 7 0 -3.807508 3.454268 0.812075 9 7 0 8.668242 0.759142 -1.745504 10 6 0 -1.504159 -0.181151 -0.113050 11 6 0 -0.862870 -1.542493 0.272650 12 6 0 -1.381602 0.814053 1.060326 13 6 0 -2.968663 -0.393862 -0.487144 14 6 0 -0.774667 -2.470205 -0.935776 15 6 0 0.493709 -1.360423 0.886705 16 6 0 -3.929640 -0.773786 0.442630 17 6 0 -3.407238 -0.212300 -1.795935 18 6 0 2.658688 -0.932240 1.061394 19 6 0 -5.260512 -0.969860 0.133249 20 6 0 -4.733915 -0.398494 -2.159669 21 6 0 -3.287269 2.421186 1.450474 22 6 0 2.399401 -1.179309 2.382286 23 6 0 -5.637027 -0.774495 -1.183373 24 6 0 3.956223 -0.572928 0.480101 25 6 0 -2.977925 3.597059 -0.246064 26 6 0 5.120884 -0.526474 1.254038 27 6 0 4.038288 -0.268096 -0.882552 28 6 0 6.333158 -0.183550 0.688093 29 6 0 5.245844 0.075441 -1.460248 30 6 0 6.401982 0.119872 -0.675901 31 6 0 7.652170 0.472708 -1.265721 32 1 0 -1.515925 -1.984389 1.025789 33 1 0 -0.339409 1.116156 1.146261 34 1 0 -1.705985 0.376723 1.999348 35 1 0 -0.102076 -2.047176 -1.677554 36 1 0 -1.756504 -2.606806 -1.385847 37 1 0 -0.393715 -3.443797 -0.632941 38 1 0 -1.027713 1.260009 -1.300207 39 1 0 -2.679613 0.076311 -2.539470 40 1 0 -5.971670 -1.260280 0.890817 41 1 0 -5.066804 -0.256774 -3.176833 42 1 0 -3.654545 1.967353 2.355635 43 1 0 3.074138 -1.158213 3.220542 44 1 0 -3.100060 4.356498 -0.999993 45 1 0 5.085373 -0.764289 2.307560 46 1 0 3.139052 -0.304027 -1.478852 47 1 0 7.227467 -0.151314 1.293103 48 1 0 5.300255 0.309960 -2.513437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433553 0.000000 3 F 8.724414 4.673594 0.000000 4 O 4.518222 4.240076 6.279848 0.000000 5 N 4.941079 3.370239 6.039759 2.974999 0.000000 6 N 2.557699 5.337804 8.666823 3.075756 4.859655 7 N 5.851979 4.488663 6.283566 2.841004 1.350219 8 N 7.008548 4.512205 5.880193 4.799376 2.183541 9 N 9.328327 12.825413 15.687285 9.476312 11.225010 10 C 3.786426 2.865812 5.650541 1.406505 2.456042 11 C 2.829498 3.118849 6.345016 2.384973 3.809213 12 C 3.543178 2.884121 6.361622 2.398289 1.445177 13 C 4.970131 2.361524 4.124132 2.411467 2.822463 14 C 3.954057 4.139947 6.358162 2.807714 4.993380 15 C 1.743189 4.157722 7.805931 2.976998 4.291004 16 C 5.210341 1.351913 3.580603 3.719902 3.282787 17 C 6.197073 3.606222 3.605042 2.741977 3.624106 18 C 2.533413 6.252167 9.921767 4.310580 5.665620 19 C 6.521204 2.334039 2.340068 4.850459 4.315337 20 C 7.351729 4.101246 2.350015 4.127340 4.583234 21 C 5.785856 3.400082 5.780835 4.212656 1.338818 22 C 1.710243 5.996844 10.106201 5.028928 5.791929 23 C 7.462529 3.583495 1.340296 4.976956 4.846703 24 C 3.971303 7.626675 11.067165 5.110737 6.667413 25 C 6.971838 4.997472 6.157334 4.056982 2.084032 26 C 4.692076 8.702172 12.365381 6.453566 7.744267 27 C 4.963276 8.061925 11.001167 4.868436 6.839317 28 C 6.063136 9.975465 13.460106 7.382271 8.797259 29 C 6.277400 9.420219 12.212834 6.039073 8.009118 30 C 6.748278 10.302355 13.394787 7.207588 8.919407 31 C 8.171021 11.690755 14.647377 8.436571 10.174553 32 H 2.788263 2.391651 6.061380 3.296074 4.032763 33 H 3.236358 3.872148 7.397183 2.524854 2.072510 34 H 3.184851 2.297675 6.429431 3.339645 2.055364 35 H 4.387106 4.973705 6.909532 2.511035 5.181749 36 H 4.820566 3.958802 5.425059 3.093395 5.111903 37 H 3.909438 4.666605 7.042108 3.831607 5.900306 38 H 5.131305 4.526887 6.302204 0.971618 2.522098 39 H 6.390606 4.478994 4.486488 2.329597 3.891820 40 H 6.939267 2.573523 2.603335 5.817727 4.983285 41 H 8.299053 5.180616 2.589144 4.749586 5.407647 42 H 5.648269 2.991856 5.848636 4.864016 2.123768 43 H 2.442403 6.800332 11.063272 6.058186 6.587246 44 H 7.925002 5.990698 6.566252 4.655477 3.121625 45 H 4.420936 8.664462 12.603221 6.927686 7.920810 46 H 4.892847 7.454169 10.083426 3.981043 6.239057 47 H 6.759889 10.823929 14.448720 8.405738 9.670100 48 H 7.098054 9.902952 12.329524 6.221304 8.367903 6 7 8 9 10 6 N 0.000000 7 N 5.204625 0.000000 8 N 7.029302 2.251451 0.000000 9 N 7.589789 10.929837 13.017268 0.000000 10 C 3.206517 2.955253 4.401993 10.345376 0.000000 11 C 2.479903 4.452430 5.824903 10.010623 1.553470 12 C 3.579175 2.420419 3.594076 10.434322 1.543458 13 C 4.636370 3.280800 4.147256 11.761397 1.526422 14 C 2.980838 5.377154 6.881314 10.012636 2.539450 15 C 1.295314 4.924712 6.456569 8.845568 2.526197 16 C 5.505585 4.074078 4.245921 12.878060 2.557919 17 C 5.434310 3.597802 4.517262 12.114597 2.540626 18 C 1.375833 6.065487 7.817628 6.845013 4.390074 19 C 6.827081 4.960105 4.705840 14.160839 3.846155 20 C 6.769094 4.564899 4.953107 13.458435 3.829779 21 C 6.084189 2.197318 1.321159 12.486430 3.520830 22 C 2.309396 6.452812 7.903248 7.752072 4.739284 23 C 7.345306 5.140045 5.021094 14.398221 4.310249 24 C 2.448620 6.839888 8.752373 5.378741 5.506459 25 C 6.510246 1.320293 1.352131 12.080369 4.057653 26 C 3.734684 7.966493 9.785593 4.820146 6.773432 27 C 2.820812 6.752753 8.847840 4.820413 5.596285 28 C 4.865489 8.866549 10.774145 3.501954 7.878158 29 C 4.202281 7.789544 9.926888 3.501660 6.887912 30 C 5.056263 8.790797 10.842784 2.586243 7.931865 31 C 6.448705 9.944497 12.022112 1.159586 9.251732 32 H 3.318629 4.916727 5.905592 10.905242 2.132783 33 H 3.019181 2.715386 4.195969 9.467183 2.150700 34 H 3.978900 3.295434 3.911176 11.036067 2.194125 35 H 2.728372 5.317761 7.084799 9.208611 2.809904 36 H 4.013548 5.452105 6.765656 10.960579 2.750908 37 H 3.219031 6.383895 7.831051 10.050948 3.485432 38 H 3.790814 2.022645 4.123563 9.719090 1.926988 39 H 5.191966 3.546486 4.890358 11.396073 2.708411 40 H 7.568954 5.763619 5.188136 15.011839 4.704352 41 H 7.498670 5.171945 5.591873 13.846743 4.699460 42 H 6.387752 3.221642 2.148695 13.043397 3.915946 43 H 3.348770 7.282139 8.627441 7.722168 5.747024 44 H 7.240193 2.096561 2.144317 12.328410 4.891199 45 H 4.095046 8.302589 9.955704 5.620065 7.044242 46 H 2.439311 6.070849 8.223614 5.636788 4.841480 47 H 5.828651 9.780370 11.619049 3.483949 8.844177 48 H 4.828813 7.990506 10.192991 3.483507 7.232088 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053865 0.000000 15 C 1.500173 2.876679 3.848340 2.482303 0.000000 16 C 3.166209 3.065172 1.390071 3.838188 4.484123 17 C 3.538681 3.648949 1.392209 3.573295 4.871563 18 C 3.660041 4.401532 5.861305 4.259337 2.213818 19 C 4.436958 4.368954 2.443201 4.849397 5.816467 20 C 4.712738 4.803815 2.431764 4.633092 6.126479 21 C 4.793301 2.523224 3.432253 5.994419 5.377192 22 C 3.901907 4.474043 6.137318 4.769765 2.429245 23 C 5.049990 5.066193 2.783843 5.155510 6.497265 24 C 4.920036 5.545516 6.994403 5.290150 3.574140 25 C 5.581893 3.464105 3.998206 6.491667 6.157275 26 C 6.148230 6.642053 8.275873 6.582621 4.716053 27 C 5.194221 5.858415 7.019225 5.293076 4.109439 28 C 7.334995 7.787894 9.378128 7.641134 5.960171 29 C 6.552636 7.128947 8.285246 6.557587 5.491146 30 C 7.512742 8.005033 9.386615 7.634155 6.288140 31 C 8.884455 9.334669 10.684532 8.932032 7.696549 32 H 1.090399 2.801877 2.632335 2.152491 2.108864 33 H 2.847038 1.088493 3.444000 4.169690 2.625814 34 H 2.715828 1.085470 2.893233 4.193723 3.015677 35 H 2.153325 4.161707 3.516795 1.086999 2.720664 36 H 2.163783 4.222155 2.678455 1.088682 3.432408 37 H 2.157582 4.687469 3.994211 1.088447 2.727140 38 H 3.217930 2.428216 2.676499 3.756506 3.736839 39 H 3.718750 3.897131 2.125242 3.561656 4.885985 40 H 5.153796 5.039873 3.415774 5.639965 6.466156 41 H 5.587939 5.716721 3.414003 5.323913 6.974932 42 H 4.944825 2.859055 3.758611 6.230489 5.517233 43 H 4.933332 5.330101 7.130680 5.814602 3.485154 44 H 6.436050 4.443752 4.779770 7.212174 7.011276 45 H 6.334671 6.772631 8.533176 6.911545 4.843303 46 H 4.540588 5.304134 6.188355 4.506047 3.702657 47 H 8.272259 8.666152 10.353221 8.624344 6.853510 48 H 7.012701 7.594281 8.542613 6.864620 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619217 6.743745 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081504 2.420999 0.000000 21 C 3.411192 4.181963 6.837489 4.138593 4.803802 22 C 6.632004 7.218705 1.368586 7.986007 8.492540 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888509 7.715630 1.466494 9.231796 9.083904 25 C 4.525964 4.134928 7.348156 5.119651 4.765483 26 C 9.090189 9.062556 2.502832 10.451131 10.430093 27 C 8.093188 7.501549 2.474532 9.380405 8.865640 28 C 10.282687 10.052191 3.768504 11.633543 11.429613 29 C 9.409125 8.664371 3.750664 10.677800 10.015458 30 C 10.430347 9.878543 4.258801 11.741210 11.246265 31 C 11.773297 11.093281 5.685438 13.068110 12.448825 32 H 2.762544 3.831382 4.305309 3.980933 4.797672 33 H 4.117855 4.453413 3.632040 5.440120 5.703948 34 H 2.948166 4.200641 4.652259 4.234415 5.202571 35 H 4.557077 3.782179 4.045582 5.572171 4.940093 36 H 3.380209 2.937134 5.318560 4.155156 3.786875 37 H 4.559449 4.569075 4.300681 5.512996 5.517437 38 H 3.949048 2.841756 4.896189 4.994367 4.150330 39 H 3.343374 1.079620 6.517734 3.859914 2.142392 40 H 2.146494 3.859172 8.638275 1.078888 3.402966 41 H 3.828962 2.159402 8.837536 3.391557 1.079593 42 H 3.353969 4.695485 7.066796 4.018127 5.210589 43 H 7.544367 8.250335 2.210335 8.890064 9.512598 44 H 5.393439 4.647774 8.085991 5.858488 5.159873 45 H 9.205896 9.448164 2.733119 10.573894 10.793904 46 H 7.340243 6.554607 2.660499 8.578746 7.902914 47 H 11.206775 11.074422 4.640827 12.568409 12.452205 48 H 9.752117 8.752600 4.615231 10.962330 10.065368 21 22 23 24 25 21 C 0.000000 22 C 6.794855 0.000000 23 C 4.761395 8.801249 0.000000 24 C 7.897754 2.531738 9.738492 0.000000 25 C 2.087250 7.657517 5.201909 8.123947 0.000000 26 C 8.912033 3.017550 11.033365 1.399133 9.211110 27 C 8.144878 3.765027 9.693227 1.398743 8.035657 28 C 9.995924 4.397303 12.130001 2.417581 10.092667 29 C 9.316053 4.943855 10.919521 2.418359 9.028090 30 C 10.183276 5.202022 12.082846 2.792499 10.012904 31 C 11.438777 6.605203 13.347849 4.219156 11.126554 32 H 4.767296 4.221140 4.829878 5.677535 5.908267 33 H 3.238136 3.781270 6.088227 4.663607 3.880105 34 H 2.642262 4.407049 5.187302 5.938901 4.126775 35 H 6.316350 4.846946 5.700844 4.826870 6.494387 36 H 5.972325 5.788620 4.296140 6.344578 6.424868 37 H 6.863767 4.692654 5.909355 5.329420 7.510092 38 H 3.744352 5.590719 5.039706 5.600783 3.221234 39 H 4.667691 7.183081 3.362910 7.319402 4.212407 40 H 4.590470 8.503286 2.156440 9.960131 5.817968 41 H 5.634730 9.354095 2.137071 9.741054 5.273031 42 H 1.077113 6.822936 4.896176 8.239808 3.143660 43 H 7.510841 1.076284 9.768628 2.937797 8.441412 44 H 3.128142 8.504649 5.726860 8.733902 1.077067 45 H 8.999055 2.718873 11.276373 2.156665 9.516256 46 H 7.570029 4.027604 8.793646 2.139527 7.359052 47 H 10.825997 5.055029 13.115506 3.397024 10.980408 48 H 9.690998 5.882260 11.071100 3.398115 9.190988 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447010 2.446644 1.426658 32 H 6.798887 6.118555 8.060098 7.492984 8.367611 33 H 5.703039 5.019608 6.813392 6.250763 7.054021 34 H 6.926572 6.458933 8.164627 7.770940 8.541784 35 H 6.179489 4.575999 7.105042 5.757862 6.928360 36 H 7.654753 6.269169 8.695748 7.498858 8.631320 37 H 6.517842 5.458025 7.591124 6.698814 7.673531 38 H 6.893543 5.307909 7.760130 6.386418 7.542548 39 H 8.694931 6.927784 9.576782 7.998600 9.270931 40 H 11.122732 10.214134 12.353512 11.538817 12.548574 41 H 11.112801 9.389704 12.037531 10.459816 11.744342 42 H 9.189170 8.640762 10.351874 9.866976 10.664761 43 H 2.907818 4.307816 4.240812 5.305470 5.281129 44 H 9.823849 8.506272 10.604116 9.391134 10.408787 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372397 3.318446 0.000000 34 H 9.911860 2.561014 1.772582 0.000000 35 H 8.163808 3.051389 4.246991 4.686942 0.000000 36 H 9.900555 2.502253 4.720189 4.512599 1.770709 37 H 8.970825 2.478026 4.895067 4.821554 1.768282 38 H 8.715584 4.021781 2.545518 3.482429 3.454948 39 H 10.417549 4.279220 4.488034 4.651782 3.449028 40 H 13.901904 4.516217 6.118420 4.701562 6.455066 41 H 12.882422 5.766751 6.551514 6.203972 5.486520 42 H 11.966202 4.685984 3.630048 2.540458 6.708435 43 H 6.613988 5.154434 4.596487 5.166906 5.905077 44 H 11.435248 6.842524 4.767328 5.174756 7.103101 45 H 4.570224 6.834378 5.857726 6.893436 6.666076 46 H 4.584428 5.546680 4.583430 6.002973 3.685507 47 H 2.667837 8.937479 7.673700 8.976869 8.132730 48 H 2.667356 8.015639 6.771201 8.334092 5.953148 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935827 4.793015 0.000000 39 H 3.063020 4.609918 2.380271 0.000000 40 H 4.976340 6.180872 5.966168 4.938723 0.000000 41 H 4.437157 6.202118 4.704956 2.493162 4.286208 42 H 6.206785 6.988930 4.556947 5.337470 4.234663 43 H 6.830252 5.665618 6.565832 8.234527 9.341556 44 H 7.102228 8.264602 3.738048 4.568016 6.585553 45 H 7.990458 6.771021 7.381300 9.192134 11.158467 46 H 5.410907 4.801476 4.454217 5.926756 9.462295 47 H 9.691128 8.522471 8.767274 10.625003 13.251750 48 H 7.718603 7.074479 6.512887 7.983331 11.879011 41 42 43 44 45 41 H 0.000000 42 H 6.127758 0.000000 43 H 10.392975 7.469431 0.000000 44 H 5.467083 4.156406 9.292237 0.000000 45 H 11.550015 9.156984 2.243609 10.206062 0.000000 46 H 8.379824 8.124987 4.776835 7.802328 4.282164 47 H 13.082070 11.137141 4.688178 11.499412 2.448148 48 H 10.403711 10.326822 6.323737 9.446178 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901104 0.0620181 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3308218043 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2910063295 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1448. Iteration 1 A*A^-1 deviation from orthogonality is 3.70D-15 for 3306 2786. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1448. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2882 1145. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000652 -0.000003258 -0.000002016 2 9 0.000000401 -0.000003314 -0.000000824 3 9 0.000000136 0.000000050 -0.000000525 4 8 -0.000000212 0.000001348 0.000000630 5 7 -0.000000527 -0.000001754 0.000003045 6 7 0.000000305 0.000000138 -0.000001400 7 7 -0.000000779 -0.000000150 0.000003843 8 7 -0.000000886 -0.000002235 0.000005084 9 7 -0.000000356 0.000004787 0.000000360 10 6 0.000000040 -0.000000273 0.000000015 11 6 0.000000443 -0.000000635 -0.000001877 12 6 -0.000000146 -0.000001858 0.000001336 13 6 0.000000070 -0.000000195 -0.000000099 14 6 0.000000592 0.000001029 -0.000003097 15 6 0.000000416 -0.000001051 -0.000001706 16 6 0.000000173 -0.000001731 -0.000000524 17 6 -0.000000157 0.000001423 0.000000094 18 6 0.000000332 -0.000000682 -0.000001332 19 6 0.000000264 -0.000001669 -0.000000720 20 6 -0.000000130 0.000001520 0.000000033 21 6 -0.000000678 -0.000002757 0.000003622 22 6 0.000000529 -0.000002480 -0.000001663 23 6 0.000000091 -0.000000031 -0.000000394 24 6 0.000000189 0.000000476 -0.000000943 25 6 -0.000001126 -0.000000502 0.000005235 26 6 0.000000234 -0.000000228 -0.000001017 27 6 -0.000000032 0.000002311 -0.000000585 28 6 0.000000085 0.000000887 -0.000000715 29 6 -0.000000111 0.000003432 -0.000000231 30 6 -0.000000066 0.000002726 -0.000000296 31 6 -0.000000421 0.000003804 0.000000149 32 1 0.000000613 -0.000001801 -0.000002370 33 1 -0.000000230 -0.000001621 0.000001645 34 1 0.000000037 -0.000003149 0.000000794 35 1 0.000000400 0.000002195 -0.000002579 36 1 0.000000586 0.000001341 -0.000003183 37 1 0.000000891 0.000000728 -0.000004416 38 1 -0.000000509 0.000001453 0.000001902 39 1 -0.000000263 0.000002619 0.000000464 40 1 0.000000414 -0.000002885 -0.000001024 41 1 -0.000000228 0.000002788 0.000000241 42 1 -0.000000358 -0.000004182 0.000003057 43 1 0.000000577 -0.000003427 -0.000001691 44 1 -0.000001343 0.000000437 0.000006206 45 1 0.000000392 -0.000001628 -0.000001348 46 1 -0.000000081 0.000002847 -0.000000558 47 1 0.000000121 0.000000324 -0.000000708 48 1 -0.000000343 0.000004836 0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006206 RMS 0.000001817 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 0.000000017 Search for a local minimum. Step number 207 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 207 DE= 4.55D-13 DEPred=-2.40D-11 R=-1.90D-02 Trust test=-1.90D-02 RLast= 8.15D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-2.38202264D-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= 1.41320465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000943 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 -0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 -0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 -0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 -0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 -0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 -0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 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-0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D121 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-9.325229D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747127 -1.563772 2.599342 2 9 0 -3.557638 -0.956633 1.729428 3 9 0 -6.923134 -0.957273 -1.513398 4 8 0 -0.782907 0.324098 -1.209762 5 7 0 -2.191448 1.985872 0.816353 6 7 0 1.565468 -1.040961 0.233161 7 7 0 -1.983733 2.729475 -0.291347 8 7 0 -3.807508 3.454267 0.812082 9 7 0 8.668245 0.759140 -1.745501 10 6 0 -1.504159 -0.181150 -0.113052 11 6 0 -0.862870 -1.542494 0.272646 12 6 0 -1.381601 0.814052 1.060326 13 6 0 -2.968664 -0.393861 -0.487144 14 6 0 -0.774667 -2.470203 -0.935782 15 6 0 0.493709 -1.360424 0.886701 16 6 0 -3.929640 -0.773786 0.442630 17 6 0 -3.407240 -0.212297 -1.795934 18 6 0 2.658688 -0.932240 1.061392 19 6 0 -5.260512 -0.969860 0.133250 20 6 0 -4.733917 -0.398490 -2.159668 21 6 0 -3.287268 2.421184 1.450479 22 6 0 2.399400 -1.179311 2.382284 23 6 0 -5.637028 -0.774493 -1.183371 24 6 0 3.956223 -0.572928 0.480101 25 6 0 -2.977926 3.597060 -0.246058 26 6 0 5.120881 -0.526457 1.254042 27 6 0 4.038292 -0.268113 -0.882557 28 6 0 6.333155 -0.183534 0.688098 29 6 0 5.245850 0.075423 -1.460251 30 6 0 6.401984 0.119870 -0.675900 31 6 0 7.652173 0.472706 -1.265718 32 1 0 -1.515925 -1.984391 1.025784 33 1 0 -0.339408 1.116154 1.146261 34 1 0 -1.705984 0.376720 1.999348 35 1 0 -0.102075 -2.047173 -1.677559 36 1 0 -1.756504 -2.606803 -1.385854 37 1 0 -0.393716 -3.443796 -0.632948 38 1 0 -1.027714 1.260011 -1.300207 39 1 0 -2.679616 0.076315 -2.539470 40 1 0 -5.971670 -1.260281 0.890818 41 1 0 -5.066807 -0.256769 -3.176831 42 1 0 -3.654543 1.967349 2.355639 43 1 0 3.074136 -1.158216 3.220540 44 1 0 -3.100062 4.356500 -0.999986 45 1 0 5.085366 -0.764257 2.307567 46 1 0 3.139060 -0.304057 -1.478860 47 1 0 7.227461 -0.151284 1.293112 48 1 0 5.300264 0.309928 -2.513444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433551 0.000000 3 F 8.724413 4.673594 0.000000 4 O 4.518222 4.240076 6.279848 0.000000 5 N 4.941077 3.370240 6.039759 2.975000 0.000000 6 N 2.557699 5.337803 8.666824 3.075757 4.859655 7 N 5.851978 4.488663 6.283565 2.841004 1.350219 8 N 7.008546 4.512205 5.880192 4.799377 2.183541 9 N 9.328327 12.825413 15.687289 9.476315 11.225012 10 C 3.786425 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118849 6.345016 2.384973 3.809213 12 C 3.543177 2.884122 6.361622 2.398289 1.445177 13 C 4.970130 2.361524 4.124132 2.411467 2.822463 14 C 3.954058 4.139947 6.358163 2.807713 4.993380 15 C 1.743189 4.157721 7.805931 2.976999 4.291004 16 C 5.210339 1.351913 3.580603 3.719902 3.282788 17 C 6.197072 3.606222 3.605042 2.741978 3.624106 18 C 2.533413 6.252165 9.921767 4.310580 5.665619 19 C 6.521202 2.334039 2.340068 4.850459 4.315337 20 C 7.351728 4.101246 2.350015 4.127340 4.583234 21 C 5.785854 3.400082 5.780835 4.212656 1.338818 22 C 1.710243 5.996842 10.106200 5.028928 5.791926 23 C 7.462528 3.583495 1.340296 4.976956 4.846704 24 C 3.971303 7.626674 11.067166 5.110738 6.667412 25 C 6.971837 4.997472 6.157334 4.056983 2.084032 26 C 4.692076 8.702168 12.365380 6.453564 7.744257 27 C 4.963277 8.061928 11.001171 4.868444 6.839328 28 C 6.063136 9.975462 13.460106 7.382270 8.797251 29 C 6.277401 9.420222 12.212839 6.039081 8.009129 30 C 6.748278 10.302355 13.394790 7.207591 8.919409 31 C 8.171021 11.690755 14.647380 8.436574 10.174554 32 H 2.788263 2.391651 6.061379 3.296074 4.032763 33 H 3.236357 3.872148 7.397184 2.524854 2.072510 34 H 3.184848 2.297675 6.429431 3.339645 2.055364 35 H 4.387106 4.973706 6.909535 2.511035 5.181750 36 H 4.820567 3.958804 5.425060 3.093393 5.111903 37 H 3.909439 4.666606 7.042108 3.831607 5.900306 38 H 5.131305 4.526887 6.302203 0.971618 2.522098 39 H 6.390606 4.478995 4.486488 2.329597 3.891820 40 H 6.939265 2.573523 2.603334 5.817728 4.983285 41 H 8.299052 5.180616 2.589144 4.749586 5.407647 42 H 5.648266 2.991856 5.848637 4.864016 2.123768 43 H 2.442403 6.800329 11.063270 6.058186 6.587244 44 H 7.925001 5.990697 6.566251 4.655478 3.121625 45 H 4.420936 8.664455 12.603218 6.927680 7.920792 46 H 4.892847 7.454175 10.083433 3.981057 6.239078 47 H 6.759888 10.823924 14.448718 8.405734 9.670087 48 H 7.098055 9.902957 12.329531 6.221315 8.367920 6 7 8 9 10 6 N 0.000000 7 N 5.204625 0.000000 8 N 7.029303 2.251452 0.000000 9 N 7.589789 10.929841 13.017271 0.000000 10 C 3.206517 2.955253 4.401993 10.345378 0.000000 11 C 2.479904 4.452431 5.824903 10.010624 1.553471 12 C 3.579175 2.420419 3.594076 10.434322 1.543458 13 C 4.636370 3.280800 4.147256 11.761399 1.526422 14 C 2.980838 5.377154 6.881315 10.012636 2.539450 15 C 1.295314 4.924712 6.456569 8.845568 2.526197 16 C 5.505585 4.074078 4.245921 12.878062 2.557920 17 C 5.434311 3.597801 4.517262 12.114601 2.540626 18 C 1.375833 6.065487 7.817626 6.845013 4.390074 19 C 6.827082 4.960104 4.705840 14.160841 3.846155 20 C 6.769096 4.564898 4.953107 13.458439 3.829779 21 C 6.084189 2.197318 1.321159 12.486431 3.520830 22 C 2.309396 6.452811 7.903245 7.752072 4.739283 23 C 7.345306 5.140045 5.021094 14.398224 4.310249 24 C 2.448621 6.839889 8.752373 5.378741 5.506459 25 C 6.510247 1.320293 1.352130 12.080373 4.057653 26 C 3.734685 7.966484 9.785582 4.820146 6.773429 27 C 2.820812 6.752766 8.847853 4.820413 5.596291 28 C 4.865490 8.866542 10.774136 3.501954 7.878156 29 C 4.202281 7.789557 9.926901 3.501660 6.887917 30 C 5.056264 8.790800 10.842786 2.586243 7.931867 31 C 6.448705 9.944500 12.022114 1.159586 9.251734 32 H 3.318629 4.916727 5.905592 10.905242 2.132782 33 H 3.019181 2.715387 4.195969 9.467184 2.150701 34 H 3.978899 3.295434 3.911176 11.036066 2.194125 35 H 2.728372 5.317761 7.084800 9.208611 2.809905 36 H 4.013548 5.452104 6.765656 10.960579 2.750908 37 H 3.219032 6.383895 7.831051 10.050949 3.485432 38 H 3.790816 2.022645 4.123564 9.719094 1.926988 39 H 5.191968 3.546486 4.890357 11.396077 2.708411 40 H 7.568954 5.763619 5.188136 15.011840 4.704352 41 H 7.498672 5.171944 5.591873 13.846748 4.699460 42 H 6.387751 3.221642 2.148695 13.043398 3.915946 43 H 3.348770 7.282138 8.627438 7.722168 5.747024 44 H 7.240194 2.096561 2.144317 12.328416 4.891199 45 H 4.095047 8.302571 9.955683 5.620064 7.044236 46 H 2.439311 6.070874 8.223638 5.636787 4.841490 47 H 5.828652 9.780357 11.619033 3.483949 8.844172 48 H 4.828813 7.990528 10.193012 3.483507 7.232096 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053865 0.000000 15 C 1.500173 2.876678 3.848340 2.482304 0.000000 16 C 3.166209 3.065172 1.390071 3.838189 4.484122 17 C 3.538682 3.648949 1.392209 3.573295 4.871563 18 C 3.660041 4.401530 5.861305 4.259338 2.213818 19 C 4.436958 4.368954 2.443201 4.849398 5.816467 20 C 4.712738 4.803816 2.431764 4.633093 6.126480 21 C 4.793301 2.523224 3.432254 5.994419 5.377191 22 C 3.901907 4.474040 6.137317 4.769766 2.429245 23 C 5.049990 5.066193 2.783843 5.155511 6.497265 24 C 4.920036 5.545515 6.994404 5.290151 3.574140 25 C 5.581893 3.464105 3.998206 6.491667 6.157275 26 C 6.148231 6.642045 8.275871 6.582626 4.716054 27 C 5.194221 5.858423 7.019231 5.293072 4.109439 28 C 7.334995 7.787888 9.378127 7.641137 5.960172 29 C 6.552637 7.128954 8.285252 6.557584 5.491146 30 C 7.512742 8.005033 9.386617 7.634155 6.288140 31 C 8.884456 9.334670 10.684534 8.932032 7.696550 32 H 1.090399 2.801878 2.632335 2.152491 2.108864 33 H 2.847038 1.088493 3.444001 4.169689 2.625813 34 H 2.715828 1.085470 2.893233 4.193723 3.015676 35 H 2.153325 4.161708 3.516797 1.086999 2.720664 36 H 2.163783 4.222155 2.678455 1.088682 3.432408 37 H 2.157582 4.687469 3.994211 1.088447 2.727141 38 H 3.217930 2.428216 2.676499 3.756505 3.736840 39 H 3.718751 3.897131 2.125242 3.561657 4.885986 40 H 5.153796 5.039873 3.415774 5.639966 6.466156 41 H 5.587940 5.716721 3.414003 5.323914 6.974933 42 H 4.944825 2.859055 3.758611 6.230490 5.517232 43 H 4.933332 5.330099 7.130680 5.814603 3.485154 44 H 6.436051 4.443752 4.779770 7.212174 7.011276 45 H 6.334672 6.772616 8.533171 6.911552 4.843304 46 H 4.540589 5.304150 6.188364 4.506038 3.702658 47 H 8.272260 8.666142 10.353218 8.624350 6.853511 48 H 7.012702 7.594293 8.542621 6.864614 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619217 6.743746 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081505 2.420999 0.000000 21 C 3.411193 4.181963 6.837487 4.138594 4.803802 22 C 6.632002 7.218705 1.368586 7.986005 8.492539 23 C 2.357765 2.379759 8.595508 1.383266 1.382079 24 C 7.888509 7.715632 1.466494 9.231796 9.083906 25 C 4.525964 4.134928 7.348156 5.119651 4.765483 26 C 9.090186 9.062555 2.502832 10.451129 10.430093 27 C 8.093192 7.501555 2.474533 9.380409 8.865646 28 C 10.282685 10.052191 3.768504 11.633541 11.429614 29 C 9.409129 8.664377 3.750664 10.677804 10.015465 30 C 10.430348 9.878546 4.258801 11.741211 11.246268 31 C 11.773299 11.093285 5.685438 13.068111 12.448829 32 H 2.762544 3.831381 4.305309 3.980932 4.797672 33 H 4.117855 4.453413 3.632038 5.440120 5.703948 34 H 2.948166 4.200641 4.652257 4.234415 5.202571 35 H 4.557078 3.782182 4.045582 5.572173 4.940096 36 H 3.380210 2.937134 5.318561 4.155158 3.786875 37 H 4.559449 4.569075 4.300682 5.512996 5.517437 38 H 3.949048 2.841756 4.896190 4.994367 4.150330 39 H 3.343374 1.079620 6.517736 3.859914 2.142392 40 H 2.146494 3.859172 8.638274 1.078888 3.402966 41 H 3.828962 2.159402 8.837537 3.391557 1.079593 42 H 3.353969 4.695485 7.066794 4.018127 5.210590 43 H 7.544365 8.250334 2.210335 8.890062 9.512598 44 H 5.393438 4.647773 8.085991 5.858487 5.159872 45 H 9.205890 9.448161 2.733119 10.573889 10.793901 46 H 7.340251 6.554616 2.660499 8.578753 7.902923 47 H 11.206771 11.074421 4.640827 12.568406 12.452204 48 H 9.752124 8.752609 4.615231 10.962337 10.065377 21 22 23 24 25 21 C 0.000000 22 C 6.794852 0.000000 23 C 4.761395 8.801248 0.000000 24 C 7.897753 2.531738 9.738493 0.000000 25 C 2.087250 7.657515 5.201909 8.123948 0.000000 26 C 8.912022 3.017549 11.033364 1.399133 9.211100 27 C 8.144889 3.765028 9.693232 1.398743 8.035671 28 C 9.995915 4.397302 12.130001 2.417581 10.092659 29 C 9.316064 4.943856 10.919526 2.418359 9.028105 30 C 10.183277 5.202022 12.082848 2.792499 10.012907 31 C 11.438778 6.605202 13.347852 4.219156 11.126558 32 H 4.767296 4.221140 4.829877 5.677535 5.908267 33 H 3.238136 3.781268 6.088227 4.663606 3.880105 34 H 2.642262 4.407046 5.187303 5.938900 4.126775 35 H 6.316351 4.846946 5.700846 4.826870 6.494388 36 H 5.972325 5.788621 4.296141 6.344579 6.424867 37 H 6.863767 4.692656 5.909355 5.329421 7.510092 38 H 3.744353 5.590719 5.039706 5.600785 3.221235 39 H 4.667691 7.183082 3.362910 7.319404 4.212406 40 H 4.590470 8.503284 2.156440 9.960131 5.817968 41 H 5.634730 9.354095 2.137071 9.741056 5.273030 42 H 1.077113 6.822932 4.896176 8.239806 3.143660 43 H 7.510838 1.076284 9.768627 2.937796 8.441410 44 H 3.128142 8.504648 5.726859 8.733903 1.077067 45 H 8.999035 2.718872 11.276369 2.156666 9.516237 46 H 7.570050 4.027605 8.793654 2.139527 7.359078 47 H 10.825982 5.055028 13.115504 3.397024 10.980394 48 H 9.691016 5.882261 11.071108 3.398115 9.191012 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798887 6.118555 8.060098 7.492984 8.367612 33 H 5.703030 5.019618 6.813385 6.250771 7.054022 34 H 6.926564 6.458939 8.164620 7.770946 8.541783 35 H 6.179493 4.575995 7.105045 5.757859 6.928360 36 H 7.654757 6.269166 8.695751 7.498855 8.631321 37 H 6.517851 5.458018 7.591131 6.698808 7.673532 38 H 6.893539 5.307920 7.760127 6.386428 7.542552 39 H 8.694931 6.927791 9.576782 7.998608 9.270935 40 H 11.122730 10.214137 12.353510 11.538821 12.548575 41 H 11.112801 9.389710 12.037532 10.459823 11.744346 42 H 9.189159 8.640771 10.351865 9.866985 10.664761 43 H 2.907817 4.307816 4.240811 5.305470 5.281128 44 H 9.823839 8.506288 10.604108 9.391150 10.408791 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372397 3.318447 0.000000 34 H 9.911860 2.561015 1.772582 0.000000 35 H 8.163808 3.051389 4.246990 4.686942 0.000000 36 H 9.900555 2.502253 4.720188 4.512600 1.770709 37 H 8.970825 2.478025 4.895067 4.821554 1.768282 38 H 8.715588 4.021781 2.545519 3.482429 3.454948 39 H 10.417554 4.279220 4.488034 4.651782 3.449031 40 H 13.901906 4.516217 6.118420 4.701563 6.455068 41 H 12.882427 5.766751 6.551514 6.203973 5.486523 42 H 11.966202 4.685985 3.630047 2.540458 6.708435 43 H 6.613988 5.154434 4.596486 5.166903 5.905077 44 H 11.435253 6.842524 4.767329 5.174756 7.103102 45 H 4.570224 6.834380 5.857709 6.893422 6.666082 46 H 4.584428 5.546679 4.583449 6.002986 3.685497 47 H 2.667837 8.937480 7.673688 8.976859 8.132735 48 H 2.667356 8.015639 6.771214 8.334102 5.953142 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935825 4.793014 0.000000 39 H 3.063019 4.609918 2.380270 0.000000 40 H 4.976342 6.180872 5.966168 4.938723 0.000000 41 H 4.437157 6.202118 4.704956 2.493162 4.286208 42 H 6.206786 6.988930 4.556947 5.337470 4.234664 43 H 6.830253 5.665620 6.565832 8.234528 9.341554 44 H 7.102227 8.264602 3.738048 4.568016 6.585552 45 H 7.990464 6.771034 7.381290 9.192131 11.158462 46 H 5.410899 4.801461 4.454237 5.926767 9.462301 47 H 9.691133 8.522481 8.767267 10.625002 13.251746 48 H 7.718597 7.074469 6.512903 7.983341 11.879017 41 42 43 44 45 41 H 0.000000 42 H 6.127758 0.000000 43 H 10.392975 7.469427 0.000000 44 H 5.467082 4.156406 9.292236 0.000000 45 H 11.550013 9.156964 2.243606 10.206042 0.000000 46 H 8.379832 8.125005 4.776837 7.802356 4.282164 47 H 13.082070 11.137126 4.688177 11.499397 2.448148 48 H 10.403720 10.326838 6.323738 9.446204 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901105 0.0620181 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3307517738 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2909362999 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 4.11D-15 for 1329 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1612 988. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000564 -0.000003241 -0.000001989 2 9 0.000000400 -0.000003322 -0.000000837 3 9 0.000000069 0.000000041 -0.000000552 4 8 -0.000000242 0.000001428 0.000000630 5 7 -0.000000636 -0.000001807 0.000003046 6 7 0.000000176 0.000000095 -0.000001288 7 7 -0.000000764 -0.000000081 0.000003891 8 7 -0.000000857 -0.000002229 0.000005081 9 7 -0.000000379 0.000004763 0.000000369 10 6 0.000000002 -0.000000315 0.000000036 11 6 0.000000474 -0.000000640 -0.000001814 12 6 -0.000000114 -0.000001894 0.000001323 13 6 0.000000032 -0.000000186 -0.000000127 14 6 0.000000590 0.000001054 -0.000003062 15 6 0.000000585 -0.000001013 -0.000001836 16 6 0.000000307 -0.000001676 -0.000000555 17 6 -0.000000116 0.000001416 0.000000162 18 6 0.000000279 -0.000000637 -0.000001520 19 6 0.000000204 -0.000001683 -0.000000708 20 6 -0.000000072 0.000001535 0.000000001 21 6 -0.000000586 -0.000002775 0.000003647 22 6 0.000000524 -0.000002534 -0.000001589 23 6 0.000000113 -0.000000032 -0.000000367 24 6 0.000000160 0.000000482 -0.000001038 25 6 -0.000001145 -0.000000524 0.000005150 26 6 0.000000262 -0.000000232 -0.000001006 27 6 -0.000000006 0.000002334 -0.000000582 28 6 0.000000109 0.000000885 -0.000000798 29 6 -0.000000106 0.000003436 -0.000000146 30 6 -0.000000086 0.000002710 -0.000000317 31 6 -0.000000409 0.000003843 0.000000152 32 1 0.000000622 -0.000001807 -0.000002370 33 1 -0.000000246 -0.000001619 0.000001638 34 1 0.000000034 -0.000003145 0.000000790 35 1 0.000000393 0.000002191 -0.000002579 36 1 0.000000584 0.000001334 -0.000003192 37 1 0.000000894 0.000000721 -0.000004426 38 1 -0.000000488 0.000001427 0.000001891 39 1 -0.000000277 0.000002609 0.000000472 40 1 0.000000414 -0.000002885 -0.000001010 41 1 -0.000000240 0.000002784 0.000000241 42 1 -0.000000371 -0.000004184 0.000003054 43 1 0.000000619 -0.000003426 -0.000001634 44 1 -0.000001349 0.000000444 0.000006208 45 1 0.000000388 -0.000001665 -0.000001309 46 1 -0.000000078 0.000002869 -0.000000533 47 1 0.000000123 0.000000296 -0.000000702 48 1 -0.000000353 0.000004855 0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006208 RMS 0.000001818 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 0.000000034 Search for a local minimum. Step number 208 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 Trust test= 0.00D+00 RLast= 3.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-2.32231503D-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= 1.41320465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004281 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 -0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 -0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 -0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 -0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 -0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 -0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 -0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 -0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 -0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 -0.00000 0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 -0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 -0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 -0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 -0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 0.00000 0.00000 0.00000 0.00000 1.86440 A3 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A4 1.91285 -0.00000 0.00000 -0.00000 -0.00000 1.91285 A5 2.26836 0.00000 0.00000 0.00000 0.00000 2.26836 A6 1.95327 0.00000 0.00000 -0.00000 -0.00000 1.95327 A7 1.79047 -0.00000 0.00000 0.00000 0.00000 1.79047 A8 1.79172 0.00000 0.00000 0.00000 0.00000 1.79172 A9 1.87203 -0.00000 0.00000 0.00000 0.00000 1.87204 A10 1.89699 -0.00000 0.00000 -0.00000 -0.00000 1.89699 A11 1.92939 0.00000 0.00000 -0.00000 -0.00000 1.92939 A12 1.92145 0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91219 -0.00000 0.00000 0.00000 0.00000 1.91219 A14 1.93088 -0.00000 0.00000 0.00000 0.00000 1.93088 A15 1.93906 -0.00000 0.00000 -0.00000 -0.00000 1.93906 A16 1.94826 0.00000 0.00000 -0.00000 -0.00000 1.94826 A17 1.85396 0.00000 0.00000 0.00000 0.00000 1.85396 A18 1.92373 -0.00000 0.00000 0.00000 0.00000 1.92373 A19 1.91261 0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.88394 -0.00000 0.00000 0.00000 0.00000 1.88394 A21 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A22 1.90162 0.00000 0.00000 -0.00000 -0.00000 1.90162 A23 1.88101 0.00000 0.00000 -0.00000 -0.00000 1.88101 A24 1.89125 0.00000 0.00000 -0.00000 -0.00000 1.89125 A25 1.95427 0.00000 0.00000 0.00000 0.00000 1.95427 A26 1.90673 -0.00000 0.00000 0.00000 0.00000 1.90673 A27 2.13819 -0.00000 0.00000 -0.00000 -0.00000 2.13819 A28 2.11118 0.00000 0.00000 0.00000 0.00000 2.11118 A29 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 A30 1.91725 0.00000 0.00000 -0.00000 -0.00000 1.91725 A31 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 A32 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A33 1.90154 -0.00000 0.00000 -0.00000 -0.00000 1.90154 A34 1.89801 -0.00000 0.00000 -0.00000 -0.00000 1.89801 A35 1.89487 -0.00000 0.00000 -0.00000 -0.00000 1.89487 A36 1.98688 0.00000 0.00000 0.00000 0.00000 1.98688 A37 2.11701 -0.00000 0.00000 0.00000 0.00000 2.11701 A38 2.17928 0.00000 0.00000 -0.00000 -0.00000 2.17928 A39 2.07532 -0.00000 0.00000 -0.00000 -0.00000 2.07532 A40 2.04815 0.00000 0.00000 -0.00000 -0.00000 2.04815 A41 2.15969 0.00000 0.00000 0.00000 0.00000 2.15969 A42 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A43 2.06007 0.00000 0.00000 0.00000 0.00000 2.06007 A44 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A45 2.00006 -0.00000 0.00000 0.00000 0.00000 2.00006 A46 2.07577 0.00000 0.00000 -0.00000 -0.00000 2.07577 A47 2.20735 -0.00000 0.00000 0.00000 0.00000 2.20735 A48 2.04396 -0.00000 0.00000 -0.00000 -0.00000 2.04396 A49 2.11342 -0.00000 0.00000 -0.00000 -0.00000 2.11342 A50 2.12580 0.00000 0.00000 0.00000 0.00000 2.12580 A51 2.06677 0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12228 0.00000 0.00000 0.00000 0.00000 2.12228 A53 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A54 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A55 2.14138 -0.00000 0.00000 0.00000 0.00000 2.14138 A56 2.21589 0.00000 0.00000 -0.00000 -0.00000 2.21589 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10740 0.00000 0.00000 0.00000 0.00000 2.10740 A59 2.25156 0.00000 0.00000 -0.00000 -0.00000 2.25156 A60 2.06724 0.00000 0.00000 0.00000 0.00000 2.06724 A61 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A62 2.13285 -0.00000 0.00000 0.00000 0.00000 2.13285 A63 2.12396 -0.00000 0.00000 0.00000 0.00000 2.12396 A64 2.08457 0.00000 0.00000 -0.00000 -0.00000 2.08456 A65 2.07466 -0.00000 0.00000 0.00000 0.00000 2.07466 A66 2.00363 -0.00000 0.00000 -0.00000 -0.00000 2.00363 A67 2.12317 0.00000 0.00000 0.00000 0.00000 2.12317 A68 2.15637 0.00000 0.00000 -0.00000 -0.00000 2.15637 A69 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10857 A70 2.09974 0.00000 0.00000 -0.00000 -0.00000 2.09974 A71 2.07486 0.00000 0.00000 0.00000 0.00000 2.07486 A72 2.10908 -0.00000 0.00000 -0.00000 -0.00000 2.10908 A73 2.07370 -0.00000 0.00000 -0.00000 -0.00000 2.07370 A74 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A75 2.09040 0.00000 0.00000 -0.00000 -0.00000 2.09040 A76 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A77 2.09308 0.00000 0.00000 0.00000 0.00000 2.09308 A78 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A79 2.10072 -0.00000 0.00000 -0.00000 -0.00000 2.10072 A80 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A81 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A82 2.09419 -0.00000 0.00000 -0.00000 -0.00000 2.09419 A83 2.09518 0.00000 0.00000 -0.00000 -0.00000 2.09518 A84 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 A85 3.14202 0.00000 0.00000 0.00000 0.00000 3.14203 D1 0.00568 -0.00000 0.00000 -0.00000 -0.00000 0.00568 D2 -3.13061 -0.00000 0.00000 -0.00000 -0.00000 -3.13061 D3 -0.00497 0.00000 0.00000 0.00000 0.00000 -0.00497 D4 3.13808 0.00000 0.00000 -0.00001 -0.00001 3.13808 D5 -2.89022 -0.00000 0.00000 0.00000 0.00000 -2.89022 D6 -0.81325 0.00000 0.00000 0.00000 0.00000 -0.81325 D7 1.30911 0.00000 0.00000 0.00000 0.00000 1.30911 D8 3.02681 -0.00000 0.00000 0.00000 0.00000 3.02682 D9 0.01442 -0.00000 0.00000 -0.00000 -0.00000 0.01442 D10 -1.01124 0.00000 0.00000 -0.00000 -0.00000 -1.01124 D11 1.06462 -0.00000 0.00000 -0.00000 -0.00000 1.06462 D12 3.13166 0.00000 0.00000 -0.00000 -0.00000 3.13166 D13 1.97131 0.00000 0.00000 0.00000 0.00000 1.97132 D14 -2.23601 -0.00000 0.00000 0.00000 0.00000 -2.23600 D15 -0.16897 0.00000 0.00000 0.00000 0.00000 -0.16897 D16 -0.02078 0.00000 0.00000 0.00000 0.00000 -0.02078 D17 3.12736 0.00000 0.00000 -0.00000 -0.00000 3.12736 D18 -3.01615 0.00000 0.00000 -0.00000 -0.00000 -3.01616 D19 0.13199 -0.00000 0.00000 -0.00001 -0.00001 0.13198 D20 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D21 3.13141 0.00000 0.00000 0.00000 0.00000 3.13141 D22 0.00069 0.00000 0.00000 -0.00000 -0.00000 0.00069 D23 -3.13929 -0.00000 0.00000 0.00000 0.00000 -3.13929 D24 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00381 D25 3.13251 0.00000 0.00000 0.00000 0.00000 3.13252 D26 0.01703 -0.00000 0.00000 -0.00000 -0.00000 0.01703 D27 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D30 -0.92594 0.00000 0.00000 -0.00000 -0.00000 -0.92594 D31 1.22906 -0.00000 0.00000 -0.00000 -0.00000 1.22906 D32 -3.00478 0.00000 0.00000 -0.00000 -0.00000 -3.00478 D33 -2.98708 0.00000 0.00000 -0.00000 -0.00000 -2.98708 D34 -0.83208 -0.00000 0.00000 -0.00000 -0.00000 -0.83208 D35 1.21726 0.00000 0.00000 -0.00000 -0.00000 1.21726 D36 1.16892 0.00000 0.00000 -0.00000 -0.00000 1.16892 D37 -2.95926 -0.00000 0.00000 -0.00000 -0.00000 -2.95926 D38 -0.90991 0.00000 0.00000 -0.00000 -0.00000 -0.90992 D39 1.28790 -0.00000 0.00000 -0.00000 -0.00000 1.28790 D40 -0.79426 0.00000 0.00000 0.00000 0.00000 -0.79426 D41 -2.89843 -0.00000 0.00000 -0.00000 -0.00000 -2.89843 D42 -2.94960 0.00000 0.00000 0.00000 0.00000 -2.94960 D43 1.25144 0.00000 0.00000 0.00000 0.00000 1.25144 D44 -0.85274 -0.00000 0.00000 0.00000 0.00000 -0.85274 D45 -0.83355 -0.00000 0.00000 0.00000 0.00000 -0.83355 D46 -2.91570 0.00000 0.00000 0.00000 0.00000 -2.91570 D47 1.26331 -0.00000 0.00000 0.00000 0.00000 1.26331 D48 -3.04025 0.00000 0.00000 0.00000 0.00000 -3.04025 D49 0.10093 0.00000 0.00000 0.00000 0.00000 0.10093 D50 1.18349 0.00000 0.00000 0.00000 0.00000 1.18350 D51 -1.95851 0.00000 0.00000 0.00000 0.00000 -1.95851 D52 -0.93802 -0.00000 0.00000 0.00000 0.00000 -0.93802 D53 2.20316 -0.00000 0.00000 0.00000 0.00000 2.20316 D54 1.12637 0.00000 0.00000 -0.00000 -0.00000 1.12637 D55 -0.97306 0.00000 0.00000 -0.00000 -0.00000 -0.97307 D56 -3.06703 0.00000 0.00000 -0.00000 -0.00000 -3.06703 D57 -1.04260 -0.00000 0.00000 -0.00000 -0.00000 -1.04261 D58 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D59 1.04718 -0.00000 0.00000 -0.00000 -0.00000 1.04718 D60 -3.11349 0.00000 0.00000 -0.00000 -0.00000 -3.11349 D61 1.07026 0.00000 0.00000 -0.00000 -0.00000 1.07026 D62 -1.02370 0.00000 0.00000 -0.00000 -0.00000 -1.02371 D63 1.84451 0.00000 0.00000 0.00001 0.00001 1.84452 D64 -1.29117 0.00000 0.00000 0.00001 0.00001 -1.29117 D65 -2.27502 0.00000 0.00000 0.00001 0.00001 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-0.00000 0.00000 -0.00000 -0.00000 -0.00559 D85 0.00358 -0.00000 0.00000 -0.00000 -0.00000 0.00358 D86 -3.13963 -0.00000 0.00000 0.00001 0.00001 -3.13963 D87 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D88 0.00020 0.00000 0.00000 0.00000 0.00000 0.00021 D89 -3.07213 0.00000 0.00000 0.00007 0.00007 -3.07207 D90 0.06915 0.00000 0.00000 0.00007 0.00007 0.06922 D91 0.07128 0.00000 0.00000 0.00007 0.00007 0.07135 D92 -3.07062 0.00000 0.00000 0.00007 0.00007 -3.07055 D93 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D94 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D95 -0.00254 -0.00000 0.00000 0.00000 0.00000 -0.00254 D96 3.13806 0.00000 0.00000 0.00000 0.00000 3.13806 D97 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D98 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D99 -0.00204 -0.00000 0.00000 0.00000 0.00000 -0.00204 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13968 -0.00000 0.00000 0.00000 0.00000 -3.13968 D102 0.00713 0.00000 0.00000 0.00001 0.00001 0.00714 D103 0.00222 -0.00000 0.00000 0.00000 0.00000 0.00222 D104 -3.13416 0.00000 0.00000 0.00001 0.00001 -3.13415 D105 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D106 0.00050 0.00000 0.00000 -0.00000 -0.00000 0.00050 D107 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D108 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D109 -0.00166 0.00000 0.00000 -0.00000 -0.00000 -0.00167 D110 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D111 3.13478 0.00000 0.00000 -0.00001 -0.00001 3.13478 D112 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D113 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D114 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D115 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D120 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000287 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.743268D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747129 -1.563769 2.599354 2 9 0 -3.557640 -0.956615 1.729433 3 9 0 -6.923130 -0.957280 -1.513399 4 8 0 -0.782903 0.324085 -1.209763 5 7 0 -2.191444 1.985875 0.816336 6 7 0 1.565466 -1.040961 0.233172 7 7 0 -1.983726 2.729470 -0.291369 8 7 0 -3.807499 3.454275 0.812052 9 7 0 8.668230 0.759163 -1.745507 10 6 0 -1.504157 -0.181155 -0.113050 11 6 0 -0.862871 -1.542496 0.272661 12 6 0 -1.381599 0.814056 1.060320 13 6 0 -2.968661 -0.393865 -0.487143 14 6 0 -0.774670 -2.470216 -0.935759 15 6 0 0.493708 -1.360423 0.886714 16 6 0 -3.929639 -0.773780 0.442632 17 6 0 -3.407234 -0.212314 -1.795936 18 6 0 2.658687 -0.932242 1.061400 19 6 0 -5.260512 -0.969854 0.133253 20 6 0 -4.733911 -0.398509 -2.159670 21 6 0 -3.287263 2.421196 1.450458 22 6 0 2.399403 -1.179312 2.382293 23 6 0 -5.637025 -0.774499 -1.183371 24 6 0 3.956220 -0.572928 0.480105 25 6 0 -2.977917 3.597057 -0.246089 26 6 0 5.120894 -0.526533 1.254026 27 6 0 4.038270 -0.268032 -0.882535 28 6 0 6.333166 -0.183603 0.688079 29 6 0 5.245824 0.075511 -1.460232 30 6 0 6.401974 0.119883 -0.675901 31 6 0 7.652160 0.472726 -1.265722 32 1 0 -1.515927 -1.984385 1.025802 33 1 0 -0.339406 1.116158 1.146253 34 1 0 -1.705983 0.376733 1.999346 35 1 0 -0.102080 -2.047193 -1.677541 36 1 0 -1.756508 -2.606821 -1.385828 37 1 0 -0.393717 -3.443806 -0.632918 38 1 0 -1.027708 1.259997 -1.300215 39 1 0 -2.679608 0.076289 -2.539473 40 1 0 -5.971671 -1.260266 0.890822 41 1 0 -5.066799 -0.256797 -3.176835 42 1 0 -3.654540 1.967369 2.355621 43 1 0 3.074139 -1.158211 3.220548 44 1 0 -3.100050 4.356492 -1.000022 45 1 0 5.085395 -0.764403 2.307537 46 1 0 3.139024 -0.303919 -1.478823 47 1 0 7.227485 -0.151414 1.293077 48 1 0 5.300223 0.310080 -2.513411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433558 0.000000 3 F 8.724417 4.673594 0.000000 4 O 4.518226 4.240075 6.279847 0.000000 5 N 4.941087 3.370236 6.039759 2.974999 0.000000 6 N 2.557699 5.337802 8.666821 3.075752 4.859650 7 N 5.851987 4.488661 6.283566 2.841003 1.350219 8 N 7.008555 4.512202 5.880196 4.799376 2.183541 9 N 9.328327 12.825405 15.687274 9.476298 11.224989 10 C 3.786429 2.865811 5.650541 1.406505 2.456042 11 C 2.829498 3.118850 6.345016 2.384974 3.809212 12 C 3.543185 2.884120 6.361622 2.398289 1.445178 13 C 4.970134 2.361524 4.124132 2.411467 2.822462 14 C 3.954055 4.139947 6.358160 2.807715 4.993380 15 C 1.743190 4.157723 7.805931 2.976999 4.291004 16 C 5.210345 1.351913 3.580603 3.719902 3.282785 17 C 6.197075 3.606222 3.605042 2.741977 3.624107 18 C 2.533413 6.252167 9.921766 4.310578 5.665619 19 C 6.521207 2.334039 2.340068 4.850459 4.315335 20 C 7.351731 4.101246 2.350015 4.127339 4.583235 21 C 5.785864 3.400080 5.780838 4.212656 1.338817 22 C 1.710243 5.996847 10.106203 5.028930 5.791934 23 C 7.462532 3.583495 1.340296 4.976955 4.846703 24 C 3.971303 7.626673 11.067161 5.110731 6.667406 25 C 6.971846 4.997469 6.157335 4.056982 2.084033 26 C 4.692077 8.702181 12.365384 6.453575 7.744292 27 C 4.963275 8.061909 11.001152 4.868407 6.839269 28 C 6.063137 9.975470 13.460106 7.382275 8.797276 29 C 6.277399 9.420204 12.212818 6.039046 8.009071 30 C 6.748278 10.302349 13.394778 7.207577 8.919391 31 C 8.171021 11.690748 14.647366 8.436558 10.174533 32 H 2.788263 2.391652 6.061380 3.296075 4.032762 33 H 3.236367 3.872147 7.397183 2.524853 2.072510 34 H 3.184857 2.297674 6.429432 3.339645 2.055364 35 H 4.387105 4.973704 6.909528 2.511034 5.181747 36 H 4.820564 3.958802 5.425058 3.093399 5.111904 37 H 3.909432 4.666609 7.042109 3.831608 5.900306 38 H 5.131310 4.526886 6.302203 0.971618 2.522097 39 H 6.390607 4.478994 4.486488 2.329597 3.891822 40 H 6.939270 2.573522 2.603335 5.817727 4.983282 41 H 8.299054 5.180615 2.589143 4.749585 5.407649 42 H 5.648277 2.991853 5.848639 4.864016 2.123768 43 H 2.442404 6.800336 11.063274 6.058188 6.587252 44 H 7.925010 5.990695 6.566252 4.655477 3.121626 45 H 4.420938 8.664479 12.603231 6.927707 7.920864 46 H 4.892843 7.454142 10.083404 3.980992 6.238975 47 H 6.759890 10.823940 14.448724 8.405749 9.670135 48 H 7.098052 9.902928 12.329501 6.221263 8.367830 6 7 8 9 10 6 N 0.000000 7 N 5.204619 0.000000 8 N 7.029297 2.251451 0.000000 9 N 7.589787 10.929812 13.017241 0.000000 10 C 3.206513 2.955253 4.401994 10.345365 0.000000 11 C 2.479903 4.452431 5.824904 10.010621 1.553470 12 C 3.579170 2.420420 3.594077 10.434306 1.543458 13 C 4.636367 3.280800 4.147257 11.761385 1.526421 14 C 2.980840 5.377154 6.881315 10.012639 2.539449 15 C 1.295314 4.924712 6.456569 8.845566 2.526196 16 C 5.505583 4.074076 4.245920 12.878050 2.557919 17 C 5.434306 3.597804 4.517266 12.114584 2.540626 18 C 1.375832 6.065486 7.817626 6.845012 4.390073 19 C 6.827080 4.960104 4.705840 14.160829 3.846155 20 C 6.769091 4.564901 4.953112 13.458422 3.829779 21 C 6.084184 2.197318 1.321159 12.486407 3.520831 22 C 2.309396 6.452817 7.903253 7.752072 4.739286 23 C 7.345303 5.140045 5.021097 14.398209 4.310248 24 C 2.448619 6.839880 8.752365 5.378741 5.506454 25 C 6.510241 1.320293 1.352130 12.080340 4.057654 26 C 3.734682 7.966519 9.785622 4.820146 6.773440 27 C 2.820812 6.752698 8.847785 4.820413 5.596263 28 C 4.865487 8.866566 10.774164 3.501953 7.878163 29 C 4.202281 7.789488 9.926832 3.501660 6.887890 30 C 5.056262 8.790777 10.842763 2.586243 7.931856 31 C 6.448703 9.944473 12.022086 1.159586 9.251722 32 H 3.318629 4.916727 5.905592 10.905241 2.132783 33 H 3.019175 2.715386 4.195969 9.467166 2.150700 34 H 3.978895 3.295434 3.911176 11.036053 2.194125 35 H 2.728376 5.317760 7.084797 9.208615 2.809902 36 H 4.013550 5.452107 6.765659 10.960583 2.750910 37 H 3.219033 6.383896 7.831052 10.050954 3.485432 38 H 3.790809 2.022644 4.123563 9.719070 1.926989 39 H 5.191961 3.546490 4.890363 11.396057 2.708411 40 H 7.568952 5.763617 5.188135 15.011830 4.704351 41 H 7.498667 5.171948 5.591879 13.846728 4.699459 42 H 6.387747 3.221642 2.148695 13.043377 3.915947 43 H 3.348770 7.282144 8.627446 7.722168 5.747027 44 H 7.240187 2.096562 2.144317 12.328379 4.891200 45 H 4.095042 8.302646 9.955766 5.620065 7.044261 46 H 2.439312 6.070755 8.223523 5.636788 4.841440 47 H 5.828649 9.780407 11.619090 3.483948 8.844187 48 H 4.828813 7.990421 10.192903 3.483507 7.232056 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053864 0.000000 15 C 1.500173 2.876678 3.848339 2.482303 0.000000 16 C 3.166209 3.065171 1.390071 3.838188 4.484123 17 C 3.538680 3.648950 1.392209 3.573292 4.871562 18 C 3.660040 4.401530 5.861304 4.259337 2.213818 19 C 4.436958 4.368953 2.443202 4.849397 5.816468 20 C 4.712737 4.803816 2.431764 4.633090 6.126478 21 C 4.793301 2.523224 3.432255 5.994420 5.377192 22 C 3.901907 4.474047 6.137320 4.769763 2.429245 23 C 5.049989 5.066193 2.783843 5.155508 6.497265 24 C 4.920034 5.545510 6.994399 5.290151 3.574139 25 C 5.581893 3.464106 3.998207 6.491667 6.157275 26 C 6.148228 6.642072 8.275879 6.582609 4.716052 27 C 5.194220 5.858377 7.019206 5.293093 4.109438 28 C 7.334992 7.787906 9.378131 7.641124 5.960170 29 C 6.552635 7.128911 8.285227 6.557602 5.491145 30 C 7.512739 8.005020 9.386606 7.634157 6.288138 31 C 8.884452 9.334654 10.684521 8.932035 7.696548 32 H 1.090399 2.801876 2.632336 2.152491 2.108864 33 H 2.847038 1.088493 3.444000 4.169689 2.625813 34 H 2.715828 1.085470 2.893234 4.193722 3.015676 35 H 2.153325 4.161706 3.516792 1.086999 2.720665 36 H 2.163783 4.222156 2.678456 1.088682 3.432408 37 H 2.157582 4.687468 3.994212 1.088447 2.727139 38 H 3.217931 2.428215 2.676499 3.756507 3.736839 39 H 3.718749 3.897132 2.125242 3.561653 4.885983 40 H 5.153796 5.039872 3.415773 5.639965 6.466156 41 H 5.587938 5.716722 3.414003 5.323910 6.974931 42 H 4.944825 2.859055 3.758612 6.230490 5.517233 43 H 4.933332 5.330106 7.130683 5.814601 3.485154 44 H 6.436051 4.443753 4.779770 7.212175 7.011276 45 H 6.334668 6.772672 8.533191 6.911521 4.843301 46 H 4.540588 5.304069 6.188323 4.506081 3.702656 47 H 8.272256 8.666177 10.353229 8.624328 6.853509 48 H 7.012700 7.594227 8.542584 6.864645 6.119968 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619217 6.743743 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749483 1.388180 8.081502 2.420999 0.000000 21 C 3.411192 4.181967 6.837487 4.138594 4.803806 22 C 6.632006 7.218705 1.368586 7.986009 8.492540 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888506 7.715625 1.466493 9.231793 9.083899 25 C 4.525962 4.134931 7.348155 5.119650 4.765486 26 C 9.090195 9.062559 2.502832 10.451137 10.430096 27 C 8.093172 7.501529 2.474532 9.380390 8.865622 28 C 10.282690 10.052191 3.768504 11.633546 11.429613 29 C 9.409108 8.664350 3.750663 10.677784 10.015439 30 C 10.430340 9.878532 4.258800 11.741202 11.246254 31 C 11.773288 11.093268 5.685438 13.068101 12.448813 32 H 2.762545 3.831381 4.305308 3.980934 4.797672 33 H 4.117854 4.453413 3.632039 5.440119 5.703948 34 H 2.948166 4.200642 4.652258 4.234415 5.202572 35 H 4.557074 3.782174 4.045584 5.572168 4.940088 36 H 3.380209 2.937133 5.318561 4.155155 3.786873 37 H 4.559451 4.569074 4.300679 5.512999 5.517436 38 H 3.949047 2.841757 4.896187 4.994366 4.150331 39 H 3.343374 1.079620 6.517731 3.859915 2.142392 40 H 2.146494 3.859172 8.638274 1.078888 3.402966 41 H 3.828962 2.159402 8.837534 3.391557 1.079593 42 H 3.353969 4.695488 7.066795 4.018127 5.210593 43 H 7.544370 8.250336 2.210335 8.890067 9.512599 44 H 5.393437 4.647777 8.085989 5.858487 5.159875 45 H 9.205911 9.448176 2.733118 10.573907 10.793914 46 H 7.340216 6.554575 2.660498 8.578722 7.902886 47 H 11.206784 11.074428 4.640827 12.568417 12.452209 48 H 9.752092 8.752570 4.615230 10.962307 10.065340 21 22 23 24 25 21 C 0.000000 22 C 6.794861 0.000000 23 C 4.761398 8.801250 0.000000 24 C 7.897747 2.531739 9.738487 0.000000 25 C 2.087251 7.657522 5.201910 8.123939 0.000000 26 C 8.912059 3.017552 11.033369 1.399133 9.211139 27 C 8.144829 3.765025 9.693211 1.398743 8.035599 28 C 9.995941 4.397304 12.130002 2.417581 10.092686 29 C 9.316004 4.943854 10.919504 2.418359 9.028031 30 C 10.183258 5.202022 12.082837 2.792499 10.012883 31 C 11.438755 6.605202 13.347838 4.219155 11.126528 32 H 4.767296 4.221140 4.829877 5.677534 5.908267 33 H 3.238136 3.781276 6.088227 4.663600 3.880105 34 H 2.642262 4.407053 5.187303 5.938897 4.126776 35 H 6.316349 4.846946 5.700839 4.826872 6.494386 36 H 5.972327 5.788619 4.296139 6.344579 6.424870 37 H 6.863768 4.692648 5.909355 5.329420 7.510092 38 H 3.744352 5.590722 5.039706 5.600776 3.221234 39 H 4.667696 7.183081 3.362910 7.319395 4.212411 40 H 4.590469 8.503288 2.156441 9.960128 5.817965 41 H 5.634735 9.354095 2.137071 9.741048 5.273035 42 H 1.077113 6.822942 4.896178 8.239802 3.143660 43 H 7.510846 1.076284 9.768630 2.937797 8.441417 44 H 3.128142 8.504655 5.726860 8.733894 1.077067 45 H 8.999112 2.718877 11.276384 2.156665 9.516319 46 H 7.569947 4.027601 8.793622 2.139527 7.358955 47 H 10.826033 5.055031 13.115512 3.397024 10.980450 48 H 9.690923 5.882258 11.071075 3.398115 9.190896 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798884 6.118556 8.060095 7.492985 8.367610 33 H 5.703063 5.019563 6.813407 6.250720 7.054007 34 H 6.926590 6.458901 8.164638 7.770910 8.541773 35 H 6.179479 4.576018 7.105035 5.757879 6.928364 36 H 7.654743 6.269185 8.695740 7.498873 8.631323 37 H 6.517820 5.458054 7.591107 6.698840 7.673535 38 H 6.893558 5.307868 7.760139 6.386377 7.542533 39 H 8.694934 6.927762 9.576781 7.998577 9.270919 40 H 11.122738 10.214120 12.353514 11.538802 12.548567 41 H 11.112803 9.389687 12.037529 10.459797 11.744331 42 H 9.189195 8.640718 10.351891 9.866932 10.664746 43 H 2.907822 4.307813 4.240815 5.305468 5.281129 44 H 9.823879 8.506212 10.604137 9.391070 10.408764 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079579 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764338 0.000000 33 H 8.372380 3.318446 0.000000 34 H 9.911847 2.561013 1.772583 0.000000 35 H 8.163812 3.051389 4.246990 4.686941 0.000000 36 H 9.900558 2.502252 4.720190 4.512599 1.770709 37 H 8.970830 2.478027 4.895067 4.821553 1.768281 38 H 8.715566 4.021782 2.545517 3.482429 3.454948 39 H 10.417535 4.279219 4.488034 4.651783 3.449022 40 H 13.901896 4.516218 6.118419 4.701562 6.455063 41 H 12.882409 5.766751 6.551515 6.203974 5.486514 42 H 11.966183 4.685984 3.630048 2.540459 6.708433 43 H 6.613989 5.154434 4.596493 5.166910 5.905078 44 H 11.435219 6.842524 4.767328 5.174757 7.103100 45 H 4.570224 6.834373 5.857777 6.893474 6.666055 46 H 4.584428 5.546683 4.583353 6.002919 3.685546 47 H 2.667837 8.937476 7.673730 8.976893 8.132716 48 H 2.667356 8.015641 6.771139 8.334047 5.953175 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935831 4.793015 0.000000 39 H 3.063020 4.609915 2.380273 0.000000 40 H 4.976339 6.180875 5.966167 4.938723 0.000000 41 H 4.437156 6.202116 4.704957 2.493162 4.286208 42 H 6.206786 6.988931 4.556947 5.337474 4.234662 43 H 6.830251 5.665613 6.565834 8.234527 9.341559 44 H 7.102231 8.264603 3.738048 4.568021 6.585550 45 H 7.990437 6.770978 7.381334 9.192145 11.158480 46 H 5.410937 4.801532 4.454143 5.926721 9.462272 47 H 9.691113 8.522442 8.767294 10.625007 13.251758 48 H 7.718627 7.074522 6.512825 7.983298 11.878989 41 42 43 44 45 41 H 0.000000 42 H 6.127762 0.000000 43 H 10.392976 7.469436 0.000000 44 H 5.467088 4.156406 9.292243 0.000000 45 H 11.550023 9.157038 2.243618 10.206127 0.000000 46 H 8.379797 8.124914 4.776831 7.802226 4.282163 47 H 13.082073 11.137177 4.688183 11.499456 2.448149 48 H 10.403683 10.326755 6.323734 9.446078 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901099 0.0620183 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3312923075 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2914768289 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 32. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3633 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3041. Iteration 1 A^-1*A deviation from orthogonality is 5.11D-15 for 3633 238. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000700 -0.000003390 -0.000002075 2 9 0.000000356 -0.000003281 -0.000000883 3 9 0.000000215 0.000000055 -0.000000461 4 8 -0.000000148 0.000001178 0.000000704 5 7 -0.000000228 -0.000001458 0.000003126 6 7 0.000000337 0.000000090 -0.000001417 7 7 -0.000000922 -0.000000409 0.000003702 8 7 -0.000001002 -0.000002209 0.000005132 9 7 -0.000000337 0.000004874 0.000000336 10 6 0.000000070 -0.000000186 -0.000000105 11 6 0.000000370 -0.000000573 -0.000001802 12 6 -0.000000194 -0.000001671 0.000001359 13 6 -0.000000025 -0.000000223 -0.000000200 14 6 0.000000601 0.000000955 -0.000003170 15 6 0.000000324 -0.000000987 -0.000001667 16 6 0.000000086 -0.000001828 -0.000000453 17 6 -0.000000132 0.000001416 0.000000148 18 6 0.000000233 -0.000000750 -0.000001338 19 6 0.000000504 -0.000001653 -0.000000535 20 6 -0.000000122 0.000001523 0.000000046 21 6 -0.000000862 -0.000002943 0.000003507 22 6 0.000000585 -0.000002359 -0.000001593 23 6 -0.000000097 -0.000000014 -0.000000625 24 6 0.000000297 0.000000492 -0.000000893 25 6 -0.000000949 -0.000000447 0.000005430 26 6 0.000000252 -0.000000247 -0.000000945 27 6 -0.000000009 0.000002333 -0.000000765 28 6 0.000000107 0.000000868 -0.000000519 29 6 -0.000000281 0.000003414 -0.000000281 30 6 -0.000000107 0.000002793 -0.000000372 31 6 -0.000000351 0.000003666 0.000000148 32 1 0.000000644 -0.000001769 -0.000002441 33 1 -0.000000249 -0.000001631 0.000001689 34 1 0.000000050 -0.000003140 0.000000750 35 1 0.000000425 0.000002200 -0.000002595 36 1 0.000000614 0.000001359 -0.000003158 37 1 0.000000879 0.000000738 -0.000004406 38 1 -0.000000558 0.000001448 0.000001931 39 1 -0.000000286 0.000002619 0.000000491 40 1 0.000000350 -0.000002891 -0.000001035 41 1 -0.000000231 0.000002789 0.000000219 42 1 -0.000000327 -0.000004156 0.000003087 43 1 0.000000582 -0.000003415 -0.000001705 44 1 -0.000001319 0.000000424 0.000006191 45 1 0.000000403 -0.000001614 -0.000001382 46 1 -0.000000041 0.000002837 -0.000000532 47 1 0.000000130 0.000000334 -0.000000698 48 1 -0.000000338 0.000004836 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006191 RMS 0.000001819 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 0.000000052 Search for a local minimum. Step number 209 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= 5.32D-11 DEPred=-1.74D-11 R=-3.05D+00 Trust test=-3.05D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-3.73642935D-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= 1.41320464D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003233 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 -0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 -0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 -0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 -0.00000 0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 0.00000 0.00000 0.00000 0.00000 2.64378 R48 2.04131 0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69599 -0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 0.00000 0.00000 0.00000 0.00000 1.56033 A2 1.86440 -0.00000 0.00000 -0.00000 -0.00000 1.86440 A3 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A4 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A5 2.26836 -0.00000 0.00000 -0.00000 -0.00000 2.26836 A6 1.95327 0.00000 0.00000 0.00000 0.00000 1.95327 A7 1.79047 -0.00000 0.00000 -0.00000 -0.00000 1.79047 A8 1.79172 -0.00000 0.00000 -0.00000 -0.00000 1.79172 A9 1.87204 -0.00000 0.00000 -0.00000 -0.00000 1.87203 A10 1.89699 0.00000 0.00000 0.00000 0.00000 1.89699 A11 1.92939 0.00000 0.00000 0.00000 0.00000 1.92939 A12 1.92145 -0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91219 0.00000 0.00000 -0.00000 -0.00000 1.91219 A14 1.93088 0.00000 0.00000 0.00000 0.00000 1.93088 A15 1.93906 0.00000 0.00000 0.00000 0.00000 1.93906 A16 1.94826 -0.00000 0.00000 0.00000 0.00000 1.94826 A17 1.85396 -0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92373 -0.00000 0.00000 -0.00000 -0.00000 1.92373 A19 1.91261 -0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.88394 0.00000 0.00000 0.00000 0.00000 1.88394 A21 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A22 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A23 1.88101 -0.00000 0.00000 -0.00000 -0.00000 1.88101 A24 1.89125 -0.00000 0.00000 0.00000 0.00000 1.89125 A25 1.95427 -0.00000 0.00000 -0.00000 -0.00000 1.95427 A26 1.90673 0.00000 0.00000 -0.00000 -0.00000 1.90673 A27 2.13819 0.00000 0.00000 0.00000 0.00000 2.13819 A28 2.11118 -0.00000 0.00000 -0.00000 -0.00000 2.11118 A29 2.03382 -0.00000 0.00000 -0.00000 -0.00000 2.03382 A30 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A31 1.93000 -0.00000 0.00000 -0.00000 -0.00000 1.93000 A32 1.92164 -0.00000 0.00000 -0.00000 -0.00000 1.92164 A33 1.90154 0.00000 0.00000 0.00000 0.00000 1.90154 A34 1.89801 0.00000 0.00000 0.00000 0.00000 1.89801 A35 1.89487 0.00000 0.00000 0.00000 0.00000 1.89487 A36 1.98688 -0.00000 0.00000 -0.00000 -0.00000 1.98688 A37 2.11701 0.00000 0.00000 0.00000 0.00000 2.11701 A38 2.17928 -0.00000 0.00000 0.00000 0.00000 2.17928 A39 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A40 2.04815 -0.00000 0.00000 0.00000 0.00000 2.04815 A41 2.15969 -0.00000 0.00000 -0.00000 -0.00000 2.15969 A42 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A43 2.06007 -0.00000 0.00000 -0.00000 -0.00000 2.06007 A44 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A45 2.00006 0.00000 0.00000 -0.00000 -0.00000 2.00006 A46 2.07577 0.00000 0.00000 0.00000 0.00000 2.07577 A47 2.20735 -0.00000 0.00000 -0.00000 -0.00000 2.20735 A48 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 A49 2.11342 0.00000 0.00000 0.00000 0.00000 2.11342 A50 2.12580 -0.00000 0.00000 -0.00000 -0.00000 2.12580 A51 2.06677 -0.00000 0.00000 -0.00000 -0.00000 2.06677 A52 2.12228 -0.00000 0.00000 -0.00000 -0.00000 2.12228 A53 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A54 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A55 2.14138 -0.00000 0.00000 -0.00000 -0.00000 2.14138 A56 2.21589 0.00000 0.00000 0.00000 0.00000 2.21589 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10740 0.00000 0.00000 -0.00000 -0.00000 2.10740 A59 2.25156 0.00000 0.00000 0.00000 0.00000 2.25156 A60 2.06724 -0.00000 0.00000 -0.00000 -0.00000 2.06724 A61 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A62 2.13285 -0.00000 0.00000 -0.00000 -0.00000 2.13285 A63 2.12396 -0.00000 0.00000 -0.00000 -0.00000 2.12396 A64 2.08456 -0.00000 0.00000 0.00000 0.00000 2.08457 A65 2.07466 0.00000 0.00000 -0.00000 -0.00000 2.07466 A66 2.00363 0.00000 0.00000 0.00000 0.00000 2.00363 A67 2.12317 -0.00000 0.00000 -0.00000 -0.00000 2.12317 A68 2.15637 -0.00000 0.00000 0.00000 0.00000 2.15637 A69 2.10857 -0.00000 0.00000 0.00000 0.00000 2.10857 A70 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A71 2.07486 -0.00000 0.00000 -0.00000 -0.00000 2.07486 A72 2.10908 -0.00000 0.00000 0.00000 0.00000 2.10908 A73 2.07370 -0.00000 0.00000 0.00000 0.00000 2.07370 A74 2.10040 0.00000 0.00000 -0.00000 -0.00000 2.10040 A75 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A76 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A77 2.09308 0.00000 0.00000 0.00000 0.00000 2.09308 A78 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A79 2.10072 0.00000 0.00000 0.00000 0.00000 2.10072 A80 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A81 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A82 2.09419 -0.00000 0.00000 -0.00000 -0.00000 2.09419 A83 2.09518 -0.00000 0.00000 -0.00000 -0.00000 2.09518 A84 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A85 3.14203 -0.00000 0.00000 -0.00000 -0.00000 3.14202 D1 0.00568 0.00000 0.00000 0.00000 0.00000 0.00568 D2 -3.13061 0.00000 0.00000 0.00000 0.00000 -3.13061 D3 -0.00497 -0.00000 0.00000 -0.00000 -0.00000 -0.00497 D4 3.13808 -0.00000 0.00000 0.00000 0.00000 3.13808 D5 -2.89022 0.00000 0.00000 -0.00000 -0.00000 -2.89022 D6 -0.81325 -0.00000 0.00000 -0.00000 -0.00000 -0.81325 D7 1.30911 0.00000 0.00000 -0.00000 -0.00000 1.30911 D8 3.02682 0.00000 0.00000 -0.00000 -0.00000 3.02681 D9 0.01442 0.00000 0.00000 0.00000 0.00000 0.01442 D10 -1.01124 0.00000 0.00000 0.00000 0.00000 -1.01124 D11 1.06462 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0.00000 -0.00001 -0.00001 0.00713 D103 0.00222 0.00000 0.00000 -0.00000 -0.00000 0.00222 D104 -3.13415 -0.00000 0.00000 -0.00001 -0.00001 -3.13416 D105 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D106 0.00050 -0.00000 0.00000 0.00000 0.00000 0.00050 D107 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D108 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D109 -0.00167 -0.00000 0.00000 0.00000 0.00000 -0.00166 D110 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D111 3.13478 -0.00000 0.00000 0.00000 0.00000 3.13478 D112 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D113 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D114 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D115 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13902 0.00000 0.00000 0.00000 0.00000 3.13903 D120 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D121 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 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=-1.222480D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563774 2.599345 2 9 0 -3.557639 -0.956626 1.729429 3 9 0 -6.923133 -0.957273 -1.513398 4 8 0 -0.782905 0.324093 -1.209763 5 7 0 -2.191445 1.985873 0.816350 6 7 0 1.565467 -1.040962 0.233164 7 7 0 -1.983732 2.729472 -0.291354 8 7 0 -3.807505 3.454268 0.812076 9 7 0 8.668240 0.759150 -1.745502 10 6 0 -1.504159 -0.181152 -0.113051 11 6 0 -0.862871 -1.542495 0.272650 12 6 0 -1.381599 0.814053 1.060324 13 6 0 -2.968663 -0.393862 -0.487144 14 6 0 -0.774668 -2.470207 -0.935776 15 6 0 0.493708 -1.360425 0.886705 16 6 0 -3.929640 -0.773783 0.442630 17 6 0 -3.407238 -0.212302 -1.795935 18 6 0 2.658687 -0.932242 1.061394 19 6 0 -5.260512 -0.969856 0.133251 20 6 0 -4.733915 -0.398495 -2.159669 21 6 0 -3.287265 2.421187 1.450475 22 6 0 2.399401 -1.179312 2.382286 23 6 0 -5.637028 -0.774493 -1.183372 24 6 0 3.956222 -0.572928 0.480102 25 6 0 -2.977924 3.597059 -0.246065 26 6 0 5.120884 -0.526475 1.254038 27 6 0 4.038287 -0.268094 -0.882552 28 6 0 6.333157 -0.183550 0.688094 29 6 0 5.245843 0.075445 -1.460247 30 6 0 6.401980 0.119875 -0.675900 31 6 0 7.652168 0.472713 -1.265719 32 1 0 -1.515927 -1.984390 1.025788 33 1 0 -0.339406 1.116155 1.146258 34 1 0 -1.705982 0.376724 1.999347 35 1 0 -0.102074 -2.047181 -1.677553 36 1 0 -1.756504 -2.606806 -1.385849 37 1 0 -0.393720 -3.443800 -0.632940 38 1 0 -1.027712 1.260005 -1.300211 39 1 0 -2.679613 0.076307 -2.539471 40 1 0 -5.971672 -1.260274 0.890818 41 1 0 -5.066804 -0.256777 -3.176833 42 1 0 -3.654538 1.967355 2.355637 43 1 0 3.074138 -1.158217 3.220542 44 1 0 -3.100060 4.356497 -0.999995 45 1 0 5.085373 -0.764292 2.307560 46 1 0 3.139051 -0.304024 -1.478851 47 1 0 7.227466 -0.151314 1.293104 48 1 0 5.300253 0.309966 -2.513436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433555 0.000000 3 F 8.724415 4.673594 0.000000 4 O 4.518224 4.240076 6.279848 0.000000 5 N 4.941082 3.370238 6.039760 2.975001 0.000000 6 N 2.557699 5.337803 8.666823 3.075755 4.859653 7 N 5.851983 4.488660 6.283563 2.841005 1.350219 8 N 7.008550 4.512201 5.880193 4.799379 2.183541 9 N 9.328327 12.825410 15.687284 9.476309 11.225003 10 C 3.786427 2.865812 5.650542 1.406505 2.456043 11 C 2.829498 3.118850 6.345016 2.384973 3.809213 12 C 3.543180 2.884121 6.361622 2.398289 1.445177 13 C 4.970132 2.361524 4.124132 2.411467 2.822464 14 C 3.954057 4.139949 6.358163 2.807713 4.993381 15 C 1.743189 4.157723 7.805931 2.976998 4.291004 16 C 5.210342 1.351913 3.580603 3.719903 3.282787 17 C 6.197074 3.606222 3.605042 2.741978 3.624108 18 C 2.533413 6.252166 9.921767 4.310579 5.665618 19 C 6.521204 2.334039 2.340068 4.850459 4.315337 20 C 7.351730 4.101246 2.350015 4.127340 4.583236 21 C 5.785858 3.400079 5.780836 4.212658 1.338818 22 C 1.710243 5.996844 10.106201 5.028928 5.791928 23 C 7.462530 3.583495 1.340296 4.976956 4.846705 24 C 3.971303 7.626674 11.067165 5.110735 6.667409 25 C 6.971841 4.997468 6.157333 4.056984 2.084032 26 C 4.692076 8.702172 12.365380 6.453565 7.744264 27 C 4.963277 8.061924 11.001166 4.868433 6.839312 28 C 6.063136 9.975464 13.460106 7.382270 8.797255 29 C 6.277401 9.420218 12.212834 6.039070 8.009113 30 C 6.748278 10.302354 13.394786 7.207586 8.919402 31 C 8.171020 11.690753 14.647376 8.436568 10.174546 32 H 2.788264 2.391652 6.061379 3.296074 4.032763 33 H 3.236362 3.872148 7.397184 2.524854 2.072510 34 H 3.184852 2.297675 6.429432 3.339645 2.055364 35 H 4.387104 4.973708 6.909536 2.511035 5.181751 36 H 4.820566 3.958806 5.425060 3.093391 5.111903 37 H 3.909437 4.666606 7.042107 3.831607 5.900306 38 H 5.131308 4.526887 6.302202 0.971618 2.522100 39 H 6.390607 4.478994 4.486488 2.329597 3.891823 40 H 6.939268 2.573523 2.603334 5.817728 4.983284 41 H 8.299053 5.180616 2.589144 4.749586 5.407650 42 H 5.648269 2.991854 5.848640 4.864017 2.123768 43 H 2.442404 6.800332 11.063272 6.058186 6.587246 44 H 7.925006 5.990693 6.566248 4.655479 3.121625 45 H 4.420936 8.664461 12.603221 6.927686 7.920808 46 H 4.892847 7.454168 10.083426 3.981040 6.239052 47 H 6.759888 10.823928 14.448719 8.405736 9.670096 48 H 7.098054 9.902950 12.329523 6.221300 8.367896 6 7 8 9 10 6 N 0.000000 7 N 5.204624 0.000000 8 N 7.029300 2.251452 0.000000 9 N 7.589789 10.929832 13.017261 0.000000 10 C 3.206515 2.955252 4.401994 10.345373 0.000000 11 C 2.479903 4.452430 5.824903 10.010623 1.553470 12 C 3.579172 2.420419 3.594076 10.434315 1.543458 13 C 4.636369 3.280798 4.147256 11.761394 1.526422 14 C 2.980838 5.377154 6.881315 10.012637 2.539450 15 C 1.295314 4.924713 6.456569 8.845568 2.526197 16 C 5.505585 4.074075 4.245919 12.878058 2.557920 17 C 5.434309 3.597801 4.517264 12.114595 2.540626 18 C 1.375832 6.065487 7.817626 6.845012 4.390073 19 C 6.827081 4.960102 4.705838 14.160837 3.846156 20 C 6.769094 4.564898 4.953110 13.458434 3.829780 21 C 6.084187 2.197318 1.321159 12.486422 3.520831 22 C 2.309396 6.452814 7.903247 7.752071 4.739284 23 C 7.345305 5.140043 5.021095 14.398219 4.310249 24 C 2.448621 6.839887 8.752370 5.378741 5.506458 25 C 6.510245 1.320293 1.352130 12.080363 4.057653 26 C 3.734685 7.966492 9.785590 4.820146 6.773431 27 C 2.820812 6.752749 8.847835 4.820413 5.596283 28 C 4.865489 8.866547 10.774141 3.501954 7.878157 29 C 4.202282 7.789539 9.926883 3.501660 6.887909 30 C 5.056263 8.790794 10.842779 2.586243 7.931863 31 C 6.448705 9.944492 12.022105 1.159586 9.251730 32 H 3.318629 4.916727 5.905591 10.905242 2.132782 33 H 3.019178 2.715388 4.195969 9.467176 2.150701 34 H 3.978896 3.295434 3.911175 11.036060 2.194125 35 H 2.728371 5.317763 7.084802 9.208610 2.809906 36 H 4.013548 5.452102 6.765656 10.960579 2.750907 37 H 3.219034 6.383895 7.831051 10.050955 3.485432 38 H 3.790814 2.022647 4.123566 9.719086 1.926988 39 H 5.191965 3.546487 4.890361 11.396071 2.708411 40 H 7.568954 5.763616 5.188133 15.011837 4.704352 41 H 7.498670 5.171944 5.591877 13.846741 4.699460 42 H 6.387748 3.221642 2.148695 13.043388 3.915947 43 H 3.348770 7.282141 8.627440 7.722167 5.747025 44 H 7.240192 2.096561 2.144317 12.328405 4.891199 45 H 4.095046 8.302589 9.955702 5.620064 7.044241 46 H 2.439311 6.070845 8.223609 5.636787 4.841477 47 H 5.828652 9.780369 11.619045 3.483949 8.844175 48 H 4.828814 7.990501 10.192984 3.483507 7.232086 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053865 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166210 3.065172 1.390071 3.838190 4.484123 17 C 3.538681 3.648950 1.392209 3.573295 4.871563 18 C 3.660041 4.401529 5.861305 4.259337 2.213818 19 C 4.436958 4.368954 2.443201 4.849399 5.816467 20 C 4.712738 4.803817 2.431764 4.633092 6.126480 21 C 4.793301 2.523224 3.432254 5.994420 5.377191 22 C 3.901908 4.474042 6.137318 4.769765 2.429245 23 C 5.049990 5.066194 2.783843 5.155511 6.497265 24 C 4.920036 5.545513 6.994402 5.290151 3.574140 25 C 5.581893 3.464105 3.998206 6.491668 6.157275 26 C 6.148231 6.642050 8.275873 6.582622 4.716053 27 C 5.194221 5.858410 7.019224 5.293077 4.109439 28 C 7.334995 7.787890 9.378127 7.641134 5.960172 29 C 6.552637 7.128942 8.285245 6.557588 5.491146 30 C 7.512742 8.005028 9.386613 7.634156 6.288140 31 C 8.884455 9.334664 10.684530 8.932033 7.696549 32 H 1.090399 2.801878 2.632335 2.152491 2.108865 33 H 2.847038 1.088493 3.444001 4.169690 2.625813 34 H 2.715828 1.085470 2.893234 4.193723 3.015675 35 H 2.153326 4.161708 3.516798 1.086999 2.720663 36 H 2.163783 4.222155 2.678455 1.088682 3.432408 37 H 2.157582 4.687469 3.994210 1.088447 2.727141 38 H 3.217930 2.428216 2.676498 3.756504 3.736840 39 H 3.718750 3.897132 2.125242 3.561655 4.885985 40 H 5.153797 5.039874 3.415774 5.639967 6.466157 41 H 5.587939 5.716722 3.414003 5.323912 6.974932 42 H 4.944824 2.859055 3.758613 6.230490 5.517231 43 H 4.933333 5.330101 7.130681 5.814602 3.485154 44 H 6.436050 4.443752 4.779769 7.212174 7.011277 45 H 6.334671 6.772629 8.533175 6.911545 4.843303 46 H 4.540589 5.304129 6.188354 4.506049 3.702658 47 H 8.272259 8.666149 10.353220 8.624345 6.853511 48 H 7.012702 7.594275 8.542611 6.864622 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619217 6.743745 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081504 2.420999 0.000000 21 C 3.411192 4.181965 6.837486 4.138593 4.803805 22 C 6.632004 7.218705 1.368586 7.986007 8.492540 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888508 7.715630 1.466494 9.231796 9.083904 25 C 4.525961 4.134929 7.348156 5.119648 4.765484 26 C 9.090188 9.062555 2.502832 10.451131 10.430093 27 C 8.093187 7.501548 2.474533 9.380404 8.865639 28 C 10.282686 10.052190 3.768504 11.633542 11.429613 29 C 9.409124 8.664369 3.750664 10.677799 10.015457 30 C 10.430346 9.878542 4.258801 11.741208 11.246264 31 C 11.773296 11.093279 5.685438 13.068108 12.448824 32 H 2.762544 3.831381 4.305309 3.980932 4.797671 33 H 4.117856 4.453414 3.632037 5.440120 5.703949 34 H 2.948167 4.200642 4.652256 4.234416 5.202573 35 H 4.557080 3.782183 4.045580 5.572174 4.940097 36 H 3.380211 2.937131 5.318560 4.155158 3.786873 37 H 4.559449 4.569074 4.300684 5.512996 5.517435 38 H 3.949047 2.841755 4.896189 4.994365 4.150329 39 H 3.343374 1.079620 6.517734 3.859914 2.142392 40 H 2.146494 3.859172 8.638275 1.078888 3.402966 41 H 3.828963 2.159402 8.837536 3.391557 1.079594 42 H 3.353970 4.695489 7.066792 4.018129 5.210594 43 H 7.544367 8.250335 2.210335 8.890064 9.512599 44 H 5.393435 4.647774 8.085991 5.858484 5.159872 45 H 9.205895 9.448164 2.733119 10.573893 10.793904 46 H 7.340242 6.554606 2.660499 8.578745 7.902913 47 H 11.206774 11.074422 4.640828 12.568408 12.452204 48 H 9.752116 8.752598 4.615231 10.962329 10.065367 21 22 23 24 25 21 C 0.000000 22 C 6.794854 0.000000 23 C 4.761397 8.801249 0.000000 24 C 7.897750 2.531738 9.738491 0.000000 25 C 2.087250 7.657517 5.201908 8.123945 0.000000 26 C 8.912029 3.017550 11.033365 1.399133 9.211109 27 C 8.144872 3.765027 9.693227 1.398743 8.035653 28 C 9.995919 4.397302 12.130001 2.417581 10.092665 29 C 9.316047 4.943855 10.919520 2.418359 9.028086 30 C 10.183270 5.202022 12.082845 2.792499 10.012900 31 C 11.438770 6.605202 13.347848 4.219155 11.126549 32 H 4.767295 4.221141 4.829877 5.677536 5.908266 33 H 3.238136 3.781270 6.088228 4.663603 3.880106 34 H 2.642262 4.407047 5.187304 5.938897 4.126775 35 H 6.316352 4.846944 5.700848 4.826868 6.494391 36 H 5.972325 5.788621 4.296141 6.344578 6.424866 37 H 6.863767 4.692655 5.909353 5.329424 7.510092 38 H 3.744355 5.590721 5.039704 5.600782 3.221237 39 H 4.667694 7.183081 3.362910 7.319401 4.212409 40 H 4.590469 8.503287 2.156440 9.960131 5.817964 41 H 5.634734 9.354095 2.137071 9.741054 5.273032 42 H 1.077113 6.822932 4.896180 8.239803 3.143660 43 H 7.510839 1.076284 9.768628 2.937796 8.441413 44 H 3.128142 8.504650 5.726857 8.733901 1.077067 45 H 8.999052 2.718873 11.276373 2.156665 9.516256 46 H 7.570024 4.027604 8.793646 2.139527 7.359048 47 H 10.825992 5.055028 13.115506 3.397024 10.980406 48 H 9.690991 5.882260 11.071099 3.398115 9.190983 26 27 28 29 30 26 C 0.000000 27 C 2.409107 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798887 6.118555 8.060098 7.492985 8.367612 33 H 5.703036 5.019603 6.813388 6.250756 7.054015 34 H 6.926568 6.458928 8.164622 7.770935 8.541778 35 H 6.179487 4.575999 7.105041 5.757862 6.928359 36 H 7.654753 6.269170 8.695748 7.498858 8.631320 37 H 6.517846 5.458031 7.591129 6.698820 7.673537 38 H 6.893543 5.307906 7.760129 6.386414 7.542546 39 H 8.694930 6.927783 9.576781 7.998599 9.270930 40 H 11.122732 10.214134 12.353511 11.538816 12.548573 41 H 11.112801 9.389704 12.037530 10.459815 11.744341 42 H 9.189164 8.640755 10.351867 9.866969 10.664754 43 H 2.907817 4.307816 4.240811 5.305469 5.281128 44 H 9.823848 8.506269 10.604115 9.391130 10.408784 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372390 3.318447 0.000000 34 H 9.911854 2.561014 1.772582 0.000000 35 H 8.163807 3.051389 4.246991 4.686942 0.000000 36 H 9.900555 2.502254 4.720188 4.512600 1.770709 37 H 8.970830 2.478025 4.895068 4.821553 1.768282 38 H 8.715581 4.021781 2.545520 3.482430 3.454949 39 H 10.417547 4.279219 4.488035 4.651782 3.449031 40 H 13.901903 4.516218 6.118421 4.701564 6.455070 41 H 12.882421 5.766750 6.551515 6.203974 5.486523 42 H 11.966194 4.685984 3.630047 2.540457 6.708437 43 H 6.613987 5.154435 4.596488 5.166904 5.905075 44 H 11.435244 6.842523 4.767329 5.174756 7.103105 45 H 4.570223 6.834379 5.857724 6.893433 6.666073 46 H 4.584427 5.546681 4.583424 6.002968 3.685508 47 H 2.667837 8.937480 7.673696 8.976865 8.132728 48 H 2.667356 8.015640 6.771194 8.334087 5.953149 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935822 4.793014 0.000000 39 H 3.063016 4.609916 2.380270 0.000000 40 H 4.976344 6.180872 5.966167 4.938722 0.000000 41 H 4.437155 6.202115 4.704955 2.493162 4.286208 42 H 6.206786 6.988929 4.556949 5.337474 4.234665 43 H 6.830252 5.665620 6.565834 8.234528 9.341557 44 H 7.102226 8.264602 3.738050 4.568018 6.585548 45 H 7.990458 6.771023 7.381301 9.192134 11.158467 46 H 5.410907 4.801482 4.454213 5.926755 9.462294 47 H 9.691128 8.522475 8.767273 10.625002 13.251750 48 H 7.718603 7.074486 6.512883 7.983329 11.879010 41 42 43 44 45 41 H 0.000000 42 H 6.127763 0.000000 43 H 10.392975 7.469427 0.000000 44 H 5.467083 4.156406 9.292239 0.000000 45 H 11.550015 9.156978 2.243609 10.206062 0.000000 46 H 8.379823 8.124981 4.776835 7.802324 4.282164 47 H 13.082070 11.137134 4.688178 11.499411 2.448148 48 H 10.403710 10.326815 6.323737 9.446173 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901103 0.0620181 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3308639276 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2910484538 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1279. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2709 1893. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3314 2778. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000564 -0.000003154 -0.000001989 2 9 0.000000435 -0.000003356 -0.000000753 3 9 0.000000012 0.000000037 -0.000000590 4 8 -0.000000314 0.000001589 0.000000579 5 7 -0.000000623 -0.000001911 0.000002666 6 7 0.000000273 0.000000134 -0.000001295 7 7 -0.000000866 -0.000000051 0.000004335 8 7 -0.000001001 -0.000001953 0.000004942 9 7 -0.000000530 0.000004671 0.000000443 10 6 -0.000000074 -0.000000365 0.000000176 11 6 0.000000486 -0.000000611 -0.000001837 12 6 -0.000000177 -0.000001850 0.000001321 13 6 0.000000099 -0.000000185 -0.000000103 14 6 0.000000576 0.000001062 -0.000003010 15 6 0.000000496 -0.000001098 -0.000001809 16 6 0.000000357 -0.000001591 -0.000000711 17 6 -0.000000089 0.000001413 0.000000215 18 6 0.000000479 -0.000000558 -0.000001392 19 6 0.000000040 -0.000001692 -0.000000841 20 6 -0.000000118 0.000001521 0.000000002 21 6 -0.000000223 -0.000002950 0.000003762 22 6 0.000000503 -0.000002615 -0.000001737 23 6 0.000000277 -0.000000041 -0.000000185 24 6 0.000000030 0.000000443 -0.000001046 25 6 -0.000001065 -0.000000659 0.000004940 26 6 0.000000167 -0.000000221 -0.000001134 27 6 -0.000000100 0.000002289 -0.000000349 28 6 0.000000058 0.000000818 -0.000000641 29 6 -0.000000261 0.000003444 -0.000000263 30 6 -0.000000246 0.000002597 -0.000000103 31 6 0.000000169 0.000004107 -0.000000143 32 1 0.000000628 -0.000001829 -0.000002339 33 1 -0.000000267 -0.000001641 0.000001618 34 1 0.000000046 -0.000003159 0.000000795 35 1 0.000000393 0.000002197 -0.000002588 36 1 0.000000572 0.000001322 -0.000003209 37 1 0.000000906 0.000000705 -0.000004436 38 1 -0.000000442 0.000001406 0.000001866 39 1 -0.000000269 0.000002609 0.000000449 40 1 0.000000460 -0.000002877 -0.000001008 41 1 -0.000000244 0.000002784 0.000000245 42 1 -0.000000464 -0.000004216 0.000003142 43 1 0.000000592 -0.000003425 -0.000001660 44 1 -0.000001394 0.000000478 0.000006222 45 1 0.000000400 -0.000001685 -0.000001295 46 1 -0.000000084 0.000002891 -0.000000568 47 1 0.000000152 0.000000292 -0.000000733 48 1 -0.000000318 0.000004885 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006222 RMS 0.000001821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000376 RMS 0.000000074 Search for a local minimum. Step number 210 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 210 DE= -5.78D-11 DEPred=-1.22D-11 R= 4.72D+00 Trust test= 4.72D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-9.42722190D-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: 0.29659 0.70341 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002320 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 -0.00000 0.00000 3.29415 R2 3.23189 0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 -0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 -0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 -0.00000 0.00000 2.65791 R6 1.83609 -0.00000 -0.00000 0.00000 -0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 0.00000 2.73099 R9 2.53000 -0.00000 -0.00000 0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 -0.00000 0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 -0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 -0.00000 -0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 -0.00000 -0.00000 0.00000 -0.00000 2.55516 R15 2.19130 -0.00000 -0.00000 0.00000 -0.00000 2.19130 R16 2.93563 -0.00000 -0.00000 0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 -0.00000 0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 -0.00000 0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 -0.00000 0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 -0.00000 0.00000 -0.00000 2.83492 R21 2.06056 0.00000 0.00000 -0.00000 0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 0.00000 0.00000 -0.00000 0.00000 2.05124 R24 2.62685 -0.00000 -0.00000 0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 -0.00000 0.00000 2.63089 R26 2.05413 -0.00000 -0.00000 0.00000 0.00000 2.05413 R27 2.05731 0.00000 0.00000 -0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 -0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 -0.00000 0.00000 2.60849 R30 2.62328 0.00000 -0.00000 0.00000 -0.00000 2.62328 R31 2.04019 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.004814D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747129 -1.563772 2.599352 2 9 0 -3.557641 -0.956617 1.729432 3 9 0 -6.923131 -0.957277 -1.513399 4 8 0 -0.782903 0.324086 -1.209763 5 7 0 -2.191444 1.985875 0.816340 6 7 0 1.565466 -1.040962 0.233170 7 7 0 -1.983727 2.729470 -0.291365 8 7 0 -3.807500 3.454273 0.812059 9 7 0 8.668232 0.759162 -1.745506 10 6 0 -1.504158 -0.181154 -0.113050 11 6 0 -0.862871 -1.542496 0.272658 12 6 0 -1.381599 0.814055 1.060321 13 6 0 -2.968662 -0.393864 -0.487143 14 6 0 -0.774670 -2.470214 -0.935764 15 6 0 0.493708 -1.360424 0.886711 16 6 0 -3.929640 -0.773781 0.442632 17 6 0 -3.407235 -0.212311 -1.795936 18 6 0 2.658687 -0.932242 1.061399 19 6 0 -5.260512 -0.969854 0.133252 20 6 0 -4.733912 -0.398505 -2.159670 21 6 0 -3.287263 2.421194 1.450463 22 6 0 2.399402 -1.179312 2.382291 23 6 0 -5.637026 -0.774497 -1.183372 24 6 0 3.956221 -0.572928 0.480104 25 6 0 -2.977918 3.597057 -0.246082 26 6 0 5.120891 -0.526517 1.254030 27 6 0 4.038274 -0.268050 -0.882540 28 6 0 6.333163 -0.183588 0.688083 29 6 0 5.245829 0.075493 -1.460237 30 6 0 6.401975 0.119881 -0.675901 31 6 0 7.652162 0.472724 -1.265721 32 1 0 -1.515928 -1.984387 1.025798 33 1 0 -0.339406 1.116157 1.146255 34 1 0 -1.705983 0.376731 1.999346 35 1 0 -0.102077 -2.047191 -1.677543 36 1 0 -1.756506 -2.606816 -1.385835 37 1 0 -0.393719 -3.443805 -0.632923 38 1 0 -1.027709 1.259998 -1.300214 39 1 0 -2.679609 0.076294 -2.539472 40 1 0 -5.971672 -1.260267 0.890821 41 1 0 -5.066800 -0.256791 -3.176835 42 1 0 -3.654539 1.967366 2.355626 43 1 0 3.074139 -1.158213 3.220546 44 1 0 -3.100053 4.356493 -1.000015 45 1 0 5.085389 -0.764371 2.307543 46 1 0 3.139031 -0.303949 -1.478831 47 1 0 7.227479 -0.151385 1.293085 48 1 0 5.300231 0.310048 -2.513418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433558 0.000000 3 F 8.724417 4.673594 0.000000 4 O 4.518226 4.240075 6.279848 0.000000 5 N 4.941086 3.370236 6.039760 2.975000 0.000000 6 N 2.557699 5.337803 8.666821 3.075752 4.859651 7 N 5.851987 4.488660 6.283564 2.841004 1.350219 8 N 7.008555 4.512201 5.880195 4.799377 2.183541 9 N 9.328327 12.825406 15.687276 9.476300 11.224992 10 C 3.786429 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118850 6.345016 2.384973 3.809212 12 C 3.543185 2.884120 6.361622 2.398289 1.445177 13 C 4.970134 2.361524 4.124132 2.411467 2.822463 14 C 3.954055 4.139948 6.358162 2.807714 4.993380 15 C 1.743189 4.157723 7.805931 2.976998 4.291004 16 C 5.210345 1.351913 3.580603 3.719902 3.282786 17 C 6.197075 3.606222 3.605042 2.741977 3.624108 18 C 2.533413 6.252167 9.921766 4.310578 5.665618 19 C 6.521207 2.334039 2.340068 4.850459 4.315336 20 C 7.351731 4.101246 2.350015 4.127340 4.583236 21 C 5.785863 3.400079 5.780837 4.212657 1.338818 22 C 1.710243 5.996847 10.106203 5.028929 5.791932 23 C 7.462532 3.583495 1.340296 4.976956 4.846704 24 C 3.971303 7.626674 11.067162 5.110732 6.667406 25 C 6.971846 4.997468 6.157334 4.056983 2.084033 26 C 4.692077 8.702178 12.365383 6.453572 7.744284 27 C 4.963275 8.061913 11.001156 4.868414 6.839281 28 C 6.063137 9.975469 13.460106 7.382273 8.797269 29 C 6.277400 9.420208 12.212822 6.039052 8.009082 30 C 6.748278 10.302351 13.394780 7.207579 8.919393 31 C 8.171021 11.690750 14.647368 8.436560 10.174536 32 H 2.788264 2.391653 6.061380 3.296075 4.032763 33 H 3.236366 3.872147 7.397184 2.524854 2.072510 34 H 3.184857 2.297674 6.429432 3.339645 2.055364 35 H 4.387104 4.973706 6.909532 2.511035 5.181750 36 H 4.820565 3.958804 5.425059 3.093395 5.111904 37 H 3.909433 4.666608 7.042108 3.831608 5.900306 38 H 5.131310 4.526886 6.302203 0.971618 2.522098 39 H 6.390608 4.478994 4.486488 2.329597 3.891823 40 H 6.939271 2.573523 2.603335 5.817727 4.983283 41 H 8.299055 5.180616 2.589144 4.749585 5.407650 42 H 5.648275 2.991853 5.848640 4.864017 2.123768 43 H 2.442404 6.800336 11.063274 6.058187 6.587250 44 H 7.925010 5.990694 6.566251 4.655478 3.121625 45 H 4.420937 8.664475 12.603228 6.927700 7.920848 46 H 4.892844 7.454150 10.083409 3.981005 6.238996 47 H 6.759890 10.823937 14.448723 8.405745 9.670123 48 H 7.098053 9.902934 12.329506 6.221273 8.367848 6 7 8 9 10 6 N 0.000000 7 N 5.204620 0.000000 8 N 7.029298 2.251452 0.000000 9 N 7.589788 10.929816 13.017245 0.000000 10 C 3.206513 2.955253 4.401994 10.345367 0.000000 11 C 2.479903 4.452430 5.824903 10.010621 1.553470 12 C 3.579170 2.420420 3.594076 10.434308 1.543458 13 C 4.636367 3.280799 4.147257 11.761387 1.526422 14 C 2.980839 5.377154 6.881315 10.012639 2.539450 15 C 1.295314 4.924712 6.456569 8.845567 2.526196 16 C 5.505583 4.074076 4.245920 12.878052 2.557919 17 C 5.434307 3.597802 4.517266 12.114586 2.540626 18 C 1.375832 6.065486 7.817626 6.845012 4.390073 19 C 6.827080 4.960102 4.705839 14.160831 3.846155 20 C 6.769092 4.564899 4.953111 13.458424 3.829779 21 C 6.084185 2.197318 1.321159 12.486409 3.520831 22 C 2.309396 6.452817 7.903252 7.752071 4.739285 23 C 7.345304 5.140044 5.021096 14.398212 4.310249 24 C 2.448620 6.839881 8.752366 5.378741 5.506455 25 C 6.510242 1.320293 1.352130 12.080345 4.057653 26 C 3.734683 7.966511 9.785612 4.820146 6.773437 27 C 2.820812 6.752712 8.847798 4.820413 5.596268 28 C 4.865488 8.866560 10.774157 3.501954 7.878161 29 C 4.202281 7.789502 9.926845 3.501660 6.887895 30 C 5.056262 8.790781 10.842767 2.586243 7.931857 31 C 6.448704 9.944477 12.022091 1.159586 9.251723 32 H 3.318629 4.916727 5.905592 10.905241 2.132782 33 H 3.019176 2.715387 4.195969 9.467168 2.150700 34 H 3.978896 3.295434 3.911176 11.036054 2.194125 35 H 2.728373 5.317761 7.084800 9.208613 2.809904 36 H 4.013549 5.452105 6.765657 10.960581 2.750908 37 H 3.219034 6.383895 7.831051 10.050957 3.485432 38 H 3.790810 2.022646 4.123564 9.719073 1.926988 39 H 5.191962 3.546489 4.890363 11.396060 2.708411 40 H 7.568953 5.763616 5.188134 15.011832 4.704352 41 H 7.498667 5.171946 5.591879 13.846731 4.699460 42 H 6.387747 3.221642 2.148695 13.043378 3.915947 43 H 3.348770 7.282144 8.627445 7.722168 5.747026 44 H 7.240188 2.096561 2.144317 12.328384 4.891199 45 H 4.095044 8.302629 9.955748 5.620065 7.044255 46 H 2.439312 6.070780 8.223547 5.636788 4.841450 47 H 5.828650 9.780395 11.619076 3.483949 8.844184 48 H 4.828814 7.990443 10.192925 3.483507 7.232064 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053865 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166210 3.065172 1.390071 3.838189 4.484123 17 C 3.538681 3.648950 1.392209 3.573293 4.871562 18 C 3.660040 4.401530 5.861304 4.259337 2.213818 19 C 4.436958 4.368954 2.443201 4.849398 5.816468 20 C 4.712737 4.803816 2.431764 4.633091 6.126479 21 C 4.793301 2.523224 3.432255 5.994420 5.377192 22 C 3.901908 4.474046 6.137319 4.769764 2.429245 23 C 5.049990 5.066194 2.783843 5.155509 6.497265 24 C 4.920035 5.545511 6.994399 5.290151 3.574140 25 C 5.581893 3.464106 3.998206 6.491667 6.157275 26 C 6.148229 6.642065 8.275877 6.582613 4.716052 27 C 5.194220 5.858386 7.019211 5.293089 4.109438 28 C 7.334993 7.787901 9.378130 7.641127 5.960171 29 C 6.552635 7.128919 8.285231 6.557598 5.491145 30 C 7.512740 8.005022 9.386608 7.634157 6.288139 31 C 8.884453 9.334656 10.684523 8.932034 7.696548 32 H 1.090399 2.801877 2.632335 2.152491 2.108865 33 H 2.847038 1.088493 3.444001 4.169689 2.625813 34 H 2.715828 1.085470 2.893234 4.193722 3.015676 35 H 2.153325 4.161707 3.516795 1.086999 2.720664 36 H 2.163783 4.222155 2.678455 1.088682 3.432408 37 H 2.157582 4.687469 3.994211 1.088447 2.727140 38 H 3.217930 2.428216 2.676498 3.756506 3.736840 39 H 3.718749 3.897132 2.125242 3.561654 4.885984 40 H 5.153797 5.039873 3.415774 5.639966 6.466157 41 H 5.587938 5.716723 3.414003 5.323911 6.974931 42 H 4.944825 2.859055 3.758613 6.230490 5.517232 43 H 4.933333 5.330105 7.130682 5.814601 3.485154 44 H 6.436051 4.443752 4.779769 7.212174 7.011276 45 H 6.334669 6.772660 8.533186 6.911528 4.843302 46 H 4.540588 5.304086 6.188331 4.506071 3.702657 47 H 8.272257 8.666169 10.353226 8.624333 6.853510 48 H 7.012701 7.594240 8.542591 6.864639 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619217 6.743743 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081502 2.420999 0.000000 21 C 3.411192 4.181966 6.837487 4.138594 4.803806 22 C 6.632006 7.218706 1.368586 7.986009 8.492541 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888507 7.715626 1.466494 9.231794 9.083900 25 C 4.525961 4.134930 7.348155 5.119649 4.765485 26 C 9.090193 9.062558 2.502832 10.451135 10.430095 27 C 8.093176 7.501534 2.474532 9.380394 8.865627 28 C 10.282689 10.052190 3.768504 11.633545 11.429613 29 C 9.409112 8.664355 3.750663 10.677788 10.015444 30 C 10.430341 9.878534 4.258800 11.741204 11.246257 31 C 11.773290 11.093271 5.685438 13.068102 12.448815 32 H 2.762545 3.831381 4.305309 3.980933 4.797672 33 H 4.117855 4.453413 3.632038 5.440120 5.703948 34 H 2.948167 4.200642 4.652257 4.234416 5.202573 35 H 4.557077 3.782178 4.045582 5.572171 4.940092 36 H 3.380210 2.937132 5.318560 4.155157 3.786873 37 H 4.559450 4.569074 4.300681 5.512997 5.517435 38 H 3.949047 2.841756 4.896187 4.994366 4.150330 39 H 3.343374 1.079620 6.517732 3.859914 2.142392 40 H 2.146494 3.859172 8.638275 1.078888 3.402966 41 H 3.828962 2.159402 8.837534 3.391557 1.079593 42 H 3.353969 4.695489 7.066793 4.018129 5.210594 43 H 7.544370 8.250336 2.210335 8.890067 9.512600 44 H 5.393436 4.647776 8.085990 5.858485 5.159874 45 H 9.205907 9.448173 2.733119 10.573903 10.793911 46 H 7.340223 6.554583 2.660498 8.578728 7.902893 47 H 11.206782 11.074426 4.640827 12.568414 12.452207 48 H 9.752099 8.752577 4.615231 10.962313 10.065347 21 22 23 24 25 21 C 0.000000 22 C 6.794859 0.000000 23 C 4.761398 8.801250 0.000000 24 C 7.897747 2.531738 9.738489 0.000000 25 C 2.087250 7.657521 5.201909 8.123940 0.000000 26 C 8.912050 3.017552 11.033368 1.399133 9.211130 27 C 8.144840 3.765026 9.693215 1.398743 8.035614 28 C 9.995934 4.397304 12.130002 2.417581 10.092679 29 C 9.316015 4.943854 10.919508 2.418359 9.028045 30 C 10.183261 5.202022 12.082839 2.792499 10.012887 31 C 11.438759 6.605202 13.347840 4.219156 11.126532 32 H 4.767295 4.221140 4.829877 5.677535 5.908267 33 H 3.238136 3.781274 6.088227 4.663600 3.880105 34 H 2.642262 4.407052 5.187304 5.938897 4.126775 35 H 6.316351 4.846944 5.700843 4.826870 6.494388 36 H 5.972326 5.788619 4.296140 6.344579 6.424868 37 H 6.863768 4.692651 5.909354 5.329423 7.510092 38 H 3.744353 5.590722 5.039705 5.600777 3.221235 39 H 4.667695 7.183081 3.362910 7.319397 4.212411 40 H 4.590469 8.503289 2.156440 9.960129 5.817965 41 H 5.634735 9.354096 2.137071 9.741050 5.273034 42 H 1.077113 6.822939 4.896180 8.239802 3.143660 43 H 7.510845 1.076284 9.768630 2.937797 8.441416 44 H 3.128142 8.504654 5.726859 8.733896 1.077067 45 H 8.999094 2.718876 11.276381 2.156665 9.516301 46 H 7.569969 4.027601 8.793628 2.139527 7.358981 47 H 10.826021 5.055030 13.115510 3.397024 10.980437 48 H 9.690941 5.882259 11.071081 3.398115 9.190919 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798885 6.118556 8.060096 7.492985 8.367611 33 H 5.703055 5.019573 6.813401 6.250730 7.054008 34 H 6.926584 6.458908 8.164633 7.770916 8.541774 35 H 6.179480 4.576012 7.105035 5.757873 6.928361 36 H 7.654745 6.269180 8.695742 7.498868 8.631321 37 H 6.517829 5.458049 7.591115 6.698836 7.673537 38 H 6.893554 5.307878 7.760136 6.386387 7.542536 39 H 8.694932 6.927767 9.576780 7.998582 9.270921 40 H 11.122737 10.214124 12.353514 11.538806 12.548569 41 H 11.112802 9.389691 12.037529 10.459801 11.744333 42 H 9.189186 8.640727 10.351883 9.866941 10.664747 43 H 2.907821 4.307814 4.240813 5.305468 5.281129 44 H 9.823870 8.506227 10.604130 9.391086 10.408768 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372382 3.318446 0.000000 34 H 9.911849 2.561014 1.772582 0.000000 35 H 8.163809 3.051389 4.246991 4.686942 0.000000 36 H 9.900557 2.502253 4.720188 4.512599 1.770709 37 H 8.970832 2.478026 4.895067 4.821553 1.768282 38 H 8.715569 4.021781 2.545519 3.482430 3.454949 39 H 10.417537 4.279219 4.488035 4.651783 3.449026 40 H 13.901898 4.516218 6.118420 4.701563 6.455067 41 H 12.882411 5.766750 6.551515 6.203974 5.486518 42 H 11.966185 4.685984 3.630047 2.540458 6.708435 43 H 6.613988 5.154435 4.596491 5.166909 5.905075 44 H 11.435225 6.842523 4.767329 5.174756 7.103102 45 H 4.570224 6.834375 5.857761 6.893462 6.666059 46 H 4.584428 5.546682 4.583372 6.002933 3.685534 47 H 2.667837 8.937478 7.673719 8.976885 8.132718 48 H 2.667356 8.015641 6.771154 8.334058 5.953166 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935826 4.793015 0.000000 39 H 3.063018 4.609915 2.380271 0.000000 40 H 4.976341 6.180873 5.966166 4.938723 0.000000 41 H 4.437155 6.202115 4.704956 2.493162 4.286208 42 H 6.206786 6.988930 4.556948 5.337474 4.234664 43 H 6.830251 5.665616 6.565835 8.234528 9.341560 44 H 7.102228 8.264602 3.738048 4.568020 6.585549 45 H 7.990442 6.770992 7.381324 9.192142 11.158477 46 H 5.410927 4.801519 4.454162 5.926730 9.462278 47 H 9.691117 8.522453 8.767288 10.625005 13.251756 48 H 7.718619 7.074514 6.512841 7.983306 11.878995 41 42 43 44 45 41 H 0.000000 42 H 6.127763 0.000000 43 H 10.392976 7.469433 0.000000 44 H 5.467086 4.156406 9.292242 0.000000 45 H 11.550021 9.157021 2.243615 10.206108 0.000000 46 H 8.379804 8.124932 4.776832 7.802253 4.282163 47 H 13.082072 11.137163 4.688181 11.499443 2.448149 48 H 10.403689 10.326771 6.323735 9.446103 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901099 0.0620182 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3311332779 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2913178018 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1485. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 1612 988. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1485. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 1612 988. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000655 -0.000003256 -0.000001980 2 9 0.000000387 -0.000003318 -0.000000857 3 9 0.000000121 0.000000047 -0.000000525 4 8 -0.000000213 0.000001381 0.000000619 5 7 -0.000000612 -0.000001760 0.000003121 6 7 0.000000289 0.000000123 -0.000001394 7 7 -0.000000737 -0.000000112 0.000003787 8 7 -0.000000834 -0.000002299 0.000005120 9 7 -0.000000412 0.000004770 0.000000380 10 6 0.000000041 -0.000000285 -0.000000015 11 6 0.000000413 -0.000000630 -0.000001851 12 6 -0.000000135 -0.000001852 0.000001335 13 6 0.000000022 -0.000000186 -0.000000123 14 6 0.000000592 0.000001012 -0.000003093 15 6 0.000000504 -0.000001021 -0.000001751 16 6 0.000000233 -0.000001718 -0.000000474 17 6 -0.000000144 0.000001422 0.000000108 18 6 0.000000251 -0.000000666 -0.000001349 19 6 0.000000280 -0.000001677 -0.000000669 20 6 -0.000000074 0.000001534 0.000000015 21 6 -0.000000682 -0.000002780 0.000003636 22 6 0.000000513 -0.000002517 -0.000001625 23 6 0.000000048 -0.000000029 -0.000000436 24 6 0.000000224 0.000000483 -0.000000996 25 6 -0.000001154 -0.000000477 0.000005202 26 6 0.000000228 -0.000000219 -0.000001007 27 6 -0.000000009 0.000002318 -0.000000615 28 6 0.000000065 0.000000871 -0.000000651 29 6 -0.000000184 0.000003411 -0.000000213 30 6 -0.000000139 0.000002712 -0.000000330 31 6 -0.000000261 0.000003853 0.000000088 32 1 0.000000616 -0.000001805 -0.000002364 33 1 -0.000000219 -0.000001621 0.000001644 34 1 0.000000032 -0.000003161 0.000000790 35 1 0.000000405 0.000002203 -0.000002582 36 1 0.000000587 0.000001342 -0.000003183 37 1 0.000000890 0.000000731 -0.000004417 38 1 -0.000000511 0.000001433 0.000001913 39 1 -0.000000270 0.000002616 0.000000477 40 1 0.000000404 -0.000002888 -0.000001015 41 1 -0.000000240 0.000002787 0.000000244 42 1 -0.000000350 -0.000004163 0.000003027 43 1 0.000000580 -0.000003420 -0.000001690 44 1 -0.000001337 0.000000433 0.000006208 45 1 0.000000393 -0.000001624 -0.000001344 46 1 -0.000000067 0.000002839 -0.000000545 47 1 0.000000142 0.000000336 -0.000000703 48 1 -0.000000333 0.000004827 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006208 RMS 0.000001817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000024 Search for a local minimum. Step number 211 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 211 DE= 2.73D-11 DEPred=-3.00D-11 R=-9.08D-01 Trust test=-9.08D-01 RLast= 7.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-9.32260770D-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: 0.75434 0.24566 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000598 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 -0.00000 0.00000 0.00000 3.29415 R2 3.23189 -0.00000 -0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 -0.00000 0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 -0.00000 0.00000 -0.00000 2.53279 R5 2.65791 0.00000 -0.00000 0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 -0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 -0.00000 0.00000 0.00000 2.73099 R9 2.53000 -0.00000 0.00000 -0.00000 0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 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3.13806 D97 3.13968 -0.00000 -0.00000 0.00000 0.00000 3.13968 D98 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D99 -0.00204 0.00000 -0.00000 0.00000 0.00000 -0.00204 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13968 0.00000 -0.00000 0.00000 -0.00000 -3.13968 D102 0.00713 -0.00000 -0.00000 0.00000 -0.00000 0.00713 D103 0.00222 0.00000 -0.00000 -0.00000 -0.00000 0.00222 D104 -3.13415 -0.00000 -0.00000 -0.00000 -0.00000 -3.13416 D105 3.14051 0.00000 0.00000 -0.00000 0.00000 3.14051 D106 0.00050 -0.00000 0.00000 -0.00000 0.00000 0.00050 D107 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D108 -3.14139 -0.00000 0.00000 -0.00000 0.00000 -3.14139 D109 -0.00167 -0.00000 0.00000 0.00000 0.00000 -0.00167 D110 -3.14043 -0.00000 -0.00000 -0.00000 -0.00000 -3.14043 D111 3.13478 -0.00000 0.00000 -0.00000 0.00000 3.13478 D112 -0.00398 0.00000 0.00000 -0.00000 0.00000 -0.00398 D113 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D114 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D115 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D118 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13902 0.00000 0.00000 0.00000 0.00000 3.13903 D120 -0.00116 0.00000 0.00000 -0.00000 0.00000 -0.00116 D121 0.00057 0.00000 -0.00000 0.00000 -0.00000 0.00057 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D124 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.545316D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747129 -1.563771 2.599350 2 9 0 -3.557640 -0.956620 1.729431 3 9 0 -6.923131 -0.957276 -1.513399 4 8 0 -0.782904 0.324089 -1.209763 5 7 0 -2.191445 1.985875 0.816343 6 7 0 1.565467 -1.040962 0.233168 7 7 0 -1.983729 2.729471 -0.291362 8 7 0 -3.807503 3.454271 0.812063 9 7 0 8.668235 0.759157 -1.745505 10 6 0 -1.504158 -0.181153 -0.113050 11 6 0 -0.862871 -1.542495 0.272656 12 6 0 -1.381599 0.814055 1.060322 13 6 0 -2.968662 -0.393864 -0.487143 14 6 0 -0.774669 -2.470212 -0.935767 15 6 0 0.493708 -1.360424 0.886710 16 6 0 -3.929640 -0.773781 0.442631 17 6 0 -3.407236 -0.212308 -1.795936 18 6 0 2.658687 -0.932242 1.061397 19 6 0 -5.260512 -0.969854 0.133252 20 6 0 -4.733913 -0.398502 -2.159670 21 6 0 -3.287265 2.421191 1.450465 22 6 0 2.399402 -1.179312 2.382290 23 6 0 -5.637026 -0.774496 -1.183372 24 6 0 3.956221 -0.572928 0.480103 25 6 0 -2.977921 3.597058 -0.246078 26 6 0 5.120890 -0.526506 1.254032 27 6 0 4.038278 -0.268061 -0.882543 28 6 0 6.333162 -0.183579 0.688086 29 6 0 5.245833 0.075480 -1.460239 30 6 0 6.401977 0.119879 -0.675901 31 6 0 7.652164 0.472720 -1.265721 32 1 0 -1.515927 -1.984387 1.025796 33 1 0 -0.339406 1.116157 1.146256 34 1 0 -1.705983 0.376729 1.999346 35 1 0 -0.102077 -2.047187 -1.677546 36 1 0 -1.756506 -2.606814 -1.385838 37 1 0 -0.393718 -3.443804 -0.632928 38 1 0 -1.027710 1.260001 -1.300213 39 1 0 -2.679610 0.076298 -2.539472 40 1 0 -5.971672 -1.260269 0.890820 41 1 0 -5.066801 -0.256787 -3.176835 42 1 0 -3.654540 1.967362 2.355628 43 1 0 3.074139 -1.158213 3.220545 44 1 0 -3.100055 4.356494 -1.000010 45 1 0 5.085385 -0.764351 2.307547 46 1 0 3.139037 -0.303968 -1.478836 47 1 0 7.227476 -0.151367 1.293090 48 1 0 5.300237 0.310026 -2.513423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433557 0.000000 3 F 8.724416 4.673594 0.000000 4 O 4.518225 4.240075 6.279848 0.000000 5 N 4.941085 3.370237 6.039759 2.975000 0.000000 6 N 2.557699 5.337803 8.666822 3.075753 4.859652 7 N 5.851985 4.488660 6.283564 2.841004 1.350219 8 N 7.008553 4.512201 5.880193 4.799377 2.183541 9 N 9.328327 12.825408 15.687279 9.476303 11.224996 10 C 3.786428 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118850 6.345016 2.384973 3.809212 12 C 3.543183 2.884120 6.361622 2.398289 1.445177 13 C 4.970133 2.361524 4.124132 2.411467 2.822463 14 C 3.954055 4.139948 6.358162 2.807714 4.993380 15 C 1.743189 4.157723 7.805931 2.976998 4.291004 16 C 5.210344 1.351913 3.580603 3.719902 3.282786 17 C 6.197075 3.606222 3.605042 2.741977 3.624107 18 C 2.533413 6.252167 9.921767 4.310578 5.665619 19 C 6.521206 2.334039 2.340068 4.850459 4.315336 20 C 7.351730 4.101246 2.350015 4.127340 4.583235 21 C 5.785861 3.400078 5.780836 4.212656 1.338818 22 C 1.710243 5.996846 10.106202 5.028929 5.791931 23 C 7.462531 3.583495 1.340296 4.976956 4.846704 24 C 3.971303 7.626674 11.067163 5.110733 6.667408 25 C 6.971844 4.997468 6.157333 4.056983 2.084033 26 C 4.692077 8.702177 12.365382 6.453571 7.744280 27 C 4.963276 8.061916 11.001159 4.868419 6.839290 28 C 6.063137 9.975468 13.460106 7.382273 8.797267 29 C 6.277400 9.420210 12.212825 6.039057 8.009091 30 C 6.748278 10.302352 13.394782 7.207581 8.919397 31 C 8.171021 11.690751 14.647371 8.436563 10.174540 32 H 2.788263 2.391652 6.061380 3.296075 4.032762 33 H 3.236365 3.872147 7.397184 2.524854 2.072510 34 H 3.184855 2.297674 6.429432 3.339645 2.055364 35 H 4.387104 4.973706 6.909532 2.511035 5.181750 36 H 4.820565 3.958804 5.425059 3.093395 5.111904 37 H 3.909434 4.666607 7.042108 3.831608 5.900306 38 H 5.131309 4.526886 6.302203 0.971618 2.522098 39 H 6.390607 4.478994 4.486488 2.329597 3.891823 40 H 6.939270 2.573523 2.603335 5.817727 4.983283 41 H 8.299054 5.180616 2.589144 4.749585 5.407649 42 H 5.648273 2.991852 5.848638 4.864016 2.123768 43 H 2.442404 6.800335 11.063273 6.058187 6.587249 44 H 7.925008 5.990694 6.566250 4.655478 3.121625 45 H 4.420937 8.664471 12.603226 6.927697 7.920839 46 H 4.892845 7.454154 10.083414 3.981014 6.239011 47 H 6.759889 10.823935 14.448722 8.405743 9.670117 48 H 7.098053 9.902939 12.329511 6.221281 8.367862 6 7 8 9 10 6 N 0.000000 7 N 5.204622 0.000000 8 N 7.029299 2.251452 0.000000 9 N 7.589788 10.929821 13.017251 0.000000 10 C 3.206514 2.955253 4.401993 10.345369 0.000000 11 C 2.479903 4.452431 5.824903 10.010622 1.553470 12 C 3.579171 2.420420 3.594076 10.434311 1.543458 13 C 4.636368 3.280799 4.147256 11.761390 1.526422 14 C 2.980839 5.377154 6.881314 10.012638 2.539450 15 C 1.295314 4.924712 6.456569 8.845567 2.526196 16 C 5.505584 4.074076 4.245919 12.878054 2.557919 17 C 5.434308 3.597802 4.517264 12.114589 2.540626 18 C 1.375832 6.065487 7.817626 6.845012 4.390073 19 C 6.827080 4.960102 4.705838 14.160833 3.846155 20 C 6.769092 4.564899 4.953109 13.458427 3.829779 21 C 6.084186 2.197318 1.321159 12.486414 3.520831 22 C 2.309396 6.452816 7.903251 7.752072 4.739285 23 C 7.345304 5.140044 5.021094 14.398214 4.310249 24 C 2.448620 6.839883 8.752368 5.378741 5.506456 25 C 6.510243 1.320293 1.352130 12.080351 4.057653 26 C 3.734683 7.966507 9.785608 4.820146 6.773436 27 C 2.820812 6.752722 8.847809 4.820413 5.596272 28 C 4.865488 8.866558 10.774155 3.501954 7.878160 29 C 4.202281 7.789512 9.926856 3.501660 6.887899 30 C 5.056263 8.790785 10.842771 2.586243 7.931859 31 C 6.448704 9.944482 12.022096 1.159586 9.251726 32 H 3.318629 4.916727 5.905591 10.905242 2.132782 33 H 3.019177 2.715387 4.195969 9.467171 2.150700 34 H 3.978896 3.295434 3.911176 11.036057 2.194125 35 H 2.728373 5.317761 7.084799 9.208613 2.809904 36 H 4.013549 5.452105 6.765657 10.960581 2.750908 37 H 3.219034 6.383895 7.831051 10.050955 3.485432 38 H 3.790812 2.022646 4.123564 9.719078 1.926988 39 H 5.191963 3.546488 4.890361 11.396064 2.708411 40 H 7.568953 5.763616 5.188133 15.011834 4.704352 41 H 7.498668 5.171946 5.591877 13.846734 4.699460 42 H 6.387748 3.221642 2.148695 13.043383 3.915946 43 H 3.348770 7.282143 8.627444 7.722168 5.747026 44 H 7.240190 2.096561 2.144317 12.328392 4.891199 45 H 4.095044 8.302620 9.955737 5.620065 7.044252 46 H 2.439312 6.070797 8.223563 5.636788 4.841457 47 H 5.828650 9.780390 11.619070 3.483949 8.844182 48 H 4.828814 7.990459 10.192942 3.483507 7.232070 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053865 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166210 3.065171 1.390071 3.838189 4.484123 17 C 3.538681 3.648950 1.392209 3.573294 4.871562 18 C 3.660040 4.401530 5.861304 4.259337 2.213818 19 C 4.436958 4.368954 2.443201 4.849398 5.816468 20 C 4.712737 4.803816 2.431764 4.633091 6.126479 21 C 4.793301 2.523224 3.432254 5.994419 5.377192 22 C 3.901908 4.474045 6.137319 4.769764 2.429245 23 C 5.049990 5.066194 2.783843 5.155509 6.497265 24 C 4.920035 5.545512 6.994400 5.290151 3.574140 25 C 5.581893 3.464106 3.998206 6.491667 6.157275 26 C 6.148229 6.642062 8.275876 6.582615 4.716052 27 C 5.194221 5.858393 7.019214 5.293086 4.109438 28 C 7.334993 7.787899 9.378129 7.641129 5.960171 29 C 6.552636 7.128925 8.285235 6.557596 5.491145 30 C 7.512740 8.005024 9.386609 7.634157 6.288139 31 C 8.884454 9.334659 10.684526 8.932034 7.696549 32 H 1.090399 2.801877 2.632335 2.152491 2.108865 33 H 2.847038 1.088493 3.444001 4.169690 2.625813 34 H 2.715828 1.085470 2.893234 4.193722 3.015676 35 H 2.153325 4.161707 3.516795 1.086999 2.720664 36 H 2.163783 4.222155 2.678455 1.088682 3.432408 37 H 2.157582 4.687469 3.994211 1.088447 2.727140 38 H 3.217930 2.428216 2.676498 3.756506 3.736840 39 H 3.718749 3.897132 2.125242 3.561654 4.885984 40 H 5.153797 5.039873 3.415774 5.639966 6.466157 41 H 5.587939 5.716722 3.414003 5.323911 6.974932 42 H 4.944824 2.859055 3.758612 6.230489 5.517232 43 H 4.933333 5.330104 7.130682 5.814601 3.485154 44 H 6.436051 4.443752 4.779769 7.212174 7.011276 45 H 6.334670 6.772652 8.533184 6.911532 4.843302 46 H 4.540588 5.304097 6.188337 4.506066 3.702657 47 H 8.272257 8.666164 10.353225 8.624336 6.853510 48 H 7.012701 7.594250 8.542597 6.864634 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619217 6.743744 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081503 2.420999 0.000000 21 C 3.411191 4.181965 6.837487 4.138593 4.803804 22 C 6.632006 7.218705 1.368586 7.986008 8.492540 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888507 7.715627 1.466494 9.231795 9.083901 25 C 4.525961 4.134929 7.348156 5.119649 4.765484 26 C 9.090192 9.062557 2.502832 10.451134 10.430095 27 C 8.093179 7.501538 2.474532 9.380397 8.865630 28 C 10.282689 10.052191 3.768504 11.633544 11.429613 29 C 9.409116 8.664359 3.750663 10.677791 10.015448 30 C 10.430343 9.878537 4.258801 11.741205 11.246259 31 C 11.773292 11.093273 5.685438 13.068104 12.448818 32 H 2.762545 3.831381 4.305309 3.980933 4.797672 33 H 4.117855 4.453413 3.632038 5.440120 5.703948 34 H 2.948166 4.200642 4.652257 4.234416 5.202572 35 H 4.557077 3.782178 4.045582 5.572171 4.940092 36 H 3.380210 2.937132 5.318560 4.155157 3.786873 37 H 4.559450 4.569074 4.300681 5.512997 5.517435 38 H 3.949047 2.841756 4.896188 4.994366 4.150330 39 H 3.343374 1.079620 6.517732 3.859914 2.142392 40 H 2.146494 3.859172 8.638275 1.078888 3.402966 41 H 3.828962 2.159402 8.837535 3.391557 1.079593 42 H 3.353968 4.695488 7.066794 4.018127 5.210592 43 H 7.544369 8.250335 2.210335 8.890066 9.512599 44 H 5.393436 4.647775 8.085990 5.858485 5.159873 45 H 9.205904 9.448171 2.733119 10.573901 10.793910 46 H 7.340228 6.554589 2.660498 8.578733 7.902899 47 H 11.206780 11.074425 4.640828 12.568413 12.452207 48 H 9.752103 8.752583 4.615231 10.962318 10.065353 21 22 23 24 25 21 C 0.000000 22 C 6.794858 0.000000 23 C 4.761396 8.801250 0.000000 24 C 7.897749 2.531738 9.738489 0.000000 25 C 2.087250 7.657520 5.201908 8.123942 0.000000 26 C 8.912046 3.017551 11.033367 1.399133 9.211126 27 C 8.144850 3.765026 9.693218 1.398743 8.035625 28 C 9.995932 4.397303 12.130002 2.417581 10.092677 29 C 9.316025 4.943855 10.919512 2.418359 9.028057 30 C 10.183265 5.202022 12.082841 2.792499 10.012892 31 C 11.438763 6.605202 13.347843 4.219156 11.126538 32 H 4.767295 4.221140 4.829877 5.677535 5.908266 33 H 3.238136 3.781273 6.088227 4.663602 3.880106 34 H 2.642262 4.407050 5.187303 5.938897 4.126775 35 H 6.316350 4.846944 5.700844 4.826870 6.494388 36 H 5.972325 5.788620 4.296140 6.344579 6.424868 37 H 6.863767 4.692652 5.909354 5.329422 7.510092 38 H 3.744353 5.590722 5.039705 5.600779 3.221235 39 H 4.667694 7.183081 3.362910 7.319398 4.212410 40 H 4.590468 8.503288 2.156440 9.960130 5.817964 41 H 5.634734 9.354096 2.137071 9.741051 5.273033 42 H 1.077113 6.822938 4.896178 8.239803 3.143660 43 H 7.510844 1.076284 9.768629 2.937797 8.441416 44 H 3.128142 8.504653 5.726858 8.733898 1.077067 45 H 8.999085 2.718875 11.276379 2.156665 9.516290 46 H 7.569984 4.027602 8.793633 2.139527 7.358999 47 H 10.826015 5.055030 13.115509 3.397024 10.980430 48 H 9.690955 5.882259 11.071086 3.398115 9.190937 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798885 6.118556 8.060097 7.492985 8.367611 33 H 5.703051 5.019582 6.813399 6.250738 7.054011 34 H 6.926580 6.458914 8.164631 7.770922 8.541776 35 H 6.179482 4.576009 7.105037 5.757871 6.928361 36 H 7.654747 6.269178 8.695743 7.498865 8.631321 37 H 6.517832 5.458043 7.591117 6.698831 7.673536 38 H 6.893552 5.307886 7.760135 6.386395 7.542539 39 H 8.694932 6.927772 9.576781 7.998587 9.270924 40 H 11.122735 10.214126 12.353513 11.538809 12.548570 41 H 11.112802 9.389695 12.037530 10.459805 11.744336 42 H 9.189182 8.640736 10.351881 9.866950 10.664750 43 H 2.907820 4.307814 4.240813 5.305469 5.281129 44 H 9.823865 8.506239 10.604127 9.391099 10.408774 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372385 3.318446 0.000000 34 H 9.911851 2.561014 1.772582 0.000000 35 H 8.163809 3.051389 4.246991 4.686942 0.000000 36 H 9.900557 2.502253 4.720189 4.512599 1.770709 37 H 8.970831 2.478026 4.895067 4.821553 1.768282 38 H 8.715573 4.021781 2.545518 3.482429 3.454949 39 H 10.417541 4.279219 4.488034 4.651783 3.449026 40 H 13.901900 4.516218 6.118420 4.701563 6.455067 41 H 12.882415 5.766750 6.551515 6.203974 5.486519 42 H 11.966189 4.685983 3.630047 2.540458 6.708435 43 H 6.613988 5.154434 4.596491 5.166908 5.905076 44 H 11.435232 6.842523 4.767329 5.174757 7.103102 45 H 4.570224 6.834376 5.857753 6.893455 6.666063 46 H 4.584428 5.546682 4.583386 6.002942 3.685528 47 H 2.667837 8.937478 7.673714 8.976880 8.132721 48 H 2.667356 8.015641 6.771165 8.334066 5.953162 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935826 4.793015 0.000000 39 H 3.063018 4.609916 2.380271 0.000000 40 H 4.976342 6.180873 5.966166 4.938723 0.000000 41 H 4.437156 6.202116 4.704956 2.493162 4.286208 42 H 6.206785 6.988930 4.556947 5.337473 4.234662 43 H 6.830251 5.665616 6.565834 8.234528 9.341559 44 H 7.102228 8.264602 3.738048 4.568019 6.585548 45 H 7.990446 6.770999 7.381319 9.192140 11.158474 46 H 5.410923 4.801509 4.454176 5.926736 9.462282 47 H 9.691120 8.522458 8.767285 10.625005 13.251754 48 H 7.718616 7.074506 6.512852 7.983312 11.878999 41 42 43 44 45 41 H 0.000000 42 H 6.127762 0.000000 43 H 10.392976 7.469433 0.000000 44 H 5.467085 4.156406 9.292242 0.000000 45 H 11.550019 9.157011 2.243614 10.206097 0.000000 46 H 8.379809 8.124946 4.776833 7.802272 4.282164 47 H 13.082072 11.137158 4.688180 11.499436 2.448148 48 H 10.403695 10.326783 6.323735 9.446123 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901101 0.0620182 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3310788382 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2912633612 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2738. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1347 247. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2738. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 3327 2776. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 2 cycles NFock= 2 Conv=0.93D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000676 -0.000003267 -0.000001918 2 9 0.000000380 -0.000003303 -0.000000882 3 9 0.000000148 0.000000052 -0.000000518 4 8 -0.000000173 0.000001324 0.000000622 5 7 -0.000000707 -0.000001873 0.000003409 6 7 0.000000356 0.000000154 -0.000001388 7 7 -0.000000611 -0.000000019 0.000003502 8 7 -0.000000649 -0.000002491 0.000005141 9 7 -0.000000469 0.000004765 0.000000403 10 6 0.000000084 -0.000000279 -0.000000071 11 6 0.000000379 -0.000000662 -0.000001897 12 6 -0.000000080 -0.000001949 0.000001321 13 6 0.000000031 -0.000000175 -0.000000087 14 6 0.000000593 0.000001025 -0.000003101 15 6 0.000000547 -0.000001006 -0.000001766 16 6 0.000000206 -0.000001750 -0.000000379 17 6 -0.000000189 0.000001425 0.000000022 18 6 0.000000179 -0.000000710 -0.000001381 19 6 0.000000285 -0.000001667 -0.000000677 20 6 -0.000000060 0.000001534 0.000000022 21 6 -0.000000869 -0.000002537 0.000003571 22 6 0.000000518 -0.000002490 -0.000001641 23 6 0.000000013 -0.000000032 -0.000000454 24 6 0.000000256 0.000000493 -0.000000998 25 6 -0.000001348 -0.000000383 0.000005326 26 6 0.000000159 -0.000000273 -0.000000993 27 6 -0.000000024 0.000002335 -0.000000565 28 6 0.000000061 0.000000807 -0.000000503 29 6 -0.000000330 0.000003439 -0.000000287 30 6 -0.000000238 0.000002702 -0.000000323 31 6 0.000000011 0.000003916 -0.000000032 32 1 0.000000597 -0.000001803 -0.000002348 33 1 -0.000000186 -0.000001603 0.000001641 34 1 0.000000016 -0.000003161 0.000000813 35 1 0.000000405 0.000002204 -0.000002576 36 1 0.000000581 0.000001344 -0.000003181 37 1 0.000000890 0.000000732 -0.000004410 38 1 -0.000000530 0.000001457 0.000001919 39 1 -0.000000261 0.000002613 0.000000479 40 1 0.000000402 -0.000002885 -0.000001015 41 1 -0.000000234 0.000002782 0.000000248 42 1 -0.000000296 -0.000004160 0.000002975 43 1 0.000000563 -0.000003423 -0.000001703 44 1 -0.000001307 0.000000399 0.000006210 45 1 0.000000412 -0.000001651 -0.000001376 46 1 -0.000000057 0.000002873 -0.000000530 47 1 0.000000188 0.000000306 -0.000000704 48 1 -0.000000320 0.000004870 0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006210 RMS 0.000001821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000425 RMS 0.000000057 Search for a local minimum. Step number 212 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 212 DE= 2.32D-11 DEPred=-2.55D-12 R=-9.11D+00 Trust test=-9.11D+00 RLast= 1.91D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-4.23105579D-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= 1.41320464D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005381 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 -0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 -0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 -0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 -0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 0.00000 0.00000 0.00000 2.55155 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 -0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 -0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 -0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 -0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 -0.00000 0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 -0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 0.00000 0.00000 0.00000 0.00000 2.64378 R48 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 -0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 -0.00000 0.00000 -0.00000 -0.00000 1.86440 A3 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A4 1.91285 -0.00000 0.00000 -0.00000 -0.00000 1.91285 A5 2.26836 0.00000 0.00000 0.00000 0.00000 2.26836 A6 1.95327 -0.00000 0.00000 -0.00000 -0.00000 1.95327 A7 1.79047 -0.00000 0.00000 -0.00000 -0.00000 1.79047 A8 1.79172 0.00000 0.00000 0.00000 0.00000 1.79172 A9 1.87203 -0.00000 0.00000 0.00000 0.00000 1.87204 A10 1.89699 -0.00000 0.00000 -0.00000 -0.00000 1.89699 A11 1.92939 0.00000 0.00000 -0.00000 -0.00000 1.92939 A12 1.92145 0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91219 -0.00000 0.00000 -0.00000 -0.00000 1.91219 A14 1.93088 -0.00000 0.00000 0.00000 0.00000 1.93088 A15 1.93906 -0.00000 0.00000 0.00000 0.00000 1.93906 A16 1.94826 0.00000 0.00000 -0.00000 -0.00000 1.94826 A17 1.85396 0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92373 -0.00000 0.00000 0.00000 0.00000 1.92373 A19 1.91261 0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.88394 -0.00000 0.00000 -0.00000 -0.00000 1.88394 A21 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A22 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A23 1.88101 -0.00000 0.00000 -0.00000 -0.00000 1.88101 A24 1.89125 -0.00000 0.00000 -0.00000 -0.00000 1.89125 A25 1.95427 0.00000 0.00000 0.00000 0.00000 1.95427 A26 1.90673 0.00000 0.00000 0.00000 0.00000 1.90673 A27 2.13819 -0.00000 0.00000 -0.00000 -0.00000 2.13819 A28 2.11118 -0.00000 0.00000 -0.00000 -0.00000 2.11118 A29 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 A30 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A31 1.93000 -0.00000 0.00000 0.00000 0.00000 1.93000 A32 1.92164 -0.00000 0.00000 0.00000 0.00000 1.92164 A33 1.90154 0.00000 0.00000 -0.00000 -0.00000 1.90154 A34 1.89801 0.00000 0.00000 -0.00000 -0.00000 1.89801 A35 1.89487 0.00000 0.00000 -0.00000 -0.00000 1.89487 A36 1.98688 0.00000 0.00000 0.00000 0.00000 1.98688 A37 2.11701 -0.00000 0.00000 0.00000 0.00000 2.11701 A38 2.17928 0.00000 0.00000 -0.00000 -0.00000 2.17928 A39 2.07532 0.00000 0.00000 -0.00000 -0.00000 2.07532 A40 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 A41 2.15969 -0.00000 0.00000 0.00000 0.00000 2.15969 A42 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A43 2.06007 -0.00000 0.00000 -0.00000 -0.00000 2.06007 A44 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A45 2.00006 0.00000 0.00000 0.00000 0.00000 2.00006 A46 2.07577 0.00000 0.00000 -0.00000 -0.00000 2.07577 A47 2.20735 -0.00000 0.00000 0.00000 0.00000 2.20735 A48 2.04396 0.00000 0.00000 -0.00000 -0.00000 2.04396 A49 2.11342 -0.00000 0.00000 -0.00000 -0.00000 2.11342 A50 2.12580 -0.00000 0.00000 0.00000 0.00000 2.12580 A51 2.06677 0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12228 -0.00000 0.00000 0.00000 0.00000 2.12228 A53 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A54 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A55 2.14138 -0.00000 0.00000 -0.00000 -0.00000 2.14138 A56 2.21589 0.00000 0.00000 0.00000 0.00000 2.21589 A57 1.92422 0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10740 -0.00000 0.00000 0.00000 0.00000 2.10740 A59 2.25156 -0.00000 0.00000 -0.00000 -0.00000 2.25156 A60 2.06724 -0.00000 0.00000 0.00000 0.00000 2.06724 A61 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A62 2.13285 0.00000 0.00000 0.00000 0.00000 2.13285 A63 2.12396 -0.00000 0.00000 0.00000 0.00000 2.12397 A64 2.08457 -0.00000 0.00000 -0.00000 -0.00000 2.08456 A65 2.07466 0.00000 0.00000 0.00000 0.00000 2.07466 A66 2.00363 0.00000 0.00000 -0.00000 -0.00000 2.00363 A67 2.12317 -0.00000 0.00000 0.00000 0.00000 2.12317 A68 2.15637 0.00000 0.00000 0.00000 0.00000 2.15637 A69 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10857 A70 2.09974 0.00000 0.00000 -0.00000 -0.00000 2.09974 A71 2.07486 -0.00000 0.00000 0.00000 0.00000 2.07486 A72 2.10908 0.00000 0.00000 -0.00000 -0.00000 2.10908 A73 2.07370 -0.00000 0.00000 -0.00000 -0.00000 2.07370 A74 2.10040 -0.00000 0.00000 0.00000 0.00000 2.10040 A75 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A76 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A77 2.09308 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0.00001 0.00714 D103 0.00222 -0.00000 0.00000 0.00000 0.00000 0.00222 D104 -3.13416 0.00000 0.00000 0.00001 0.00001 -3.13415 D105 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D106 0.00050 0.00000 0.00000 -0.00000 -0.00000 0.00050 D107 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D108 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D109 -0.00167 0.00000 0.00000 -0.00000 -0.00000 -0.00167 D110 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14042 D111 3.13478 0.00000 0.00000 -0.00001 -0.00001 3.13477 D112 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00399 D113 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D114 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D115 3.13999 -0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D120 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D121 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000365 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-2.776815D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747129 -1.563775 2.599363 2 9 0 -3.557641 -0.956592 1.729440 3 9 0 -6.923130 -0.957281 -1.513393 4 8 0 -0.782900 0.324068 -1.209770 5 7 0 -2.191435 1.985879 0.816319 6 7 0 1.565463 -1.040963 0.233180 7 7 0 -1.983718 2.729463 -0.291395 8 7 0 -3.807486 3.454283 0.812028 9 7 0 8.668215 0.759196 -1.745507 10 6 0 -1.504155 -0.181161 -0.113052 11 6 0 -0.862873 -1.542501 0.272670 12 6 0 -1.381592 0.814059 1.060310 13 6 0 -2.968659 -0.393870 -0.487142 14 6 0 -0.774673 -2.470231 -0.935742 15 6 0 0.493706 -1.360427 0.886723 16 6 0 -3.929639 -0.773770 0.442637 17 6 0 -3.407231 -0.212332 -1.795938 18 6 0 2.658685 -0.932246 1.061407 19 6 0 -5.260512 -0.969842 0.133260 20 6 0 -4.733909 -0.398526 -2.159670 21 6 0 -3.287250 2.421209 1.450441 22 6 0 2.399403 -1.179318 2.382300 23 6 0 -5.637025 -0.774502 -1.183367 24 6 0 3.956216 -0.572927 0.480110 25 6 0 -2.977907 3.597054 -0.246117 26 6 0 5.120904 -0.526600 1.254015 27 6 0 4.038249 -0.267959 -0.882514 28 6 0 6.333173 -0.183662 0.688067 29 6 0 5.245800 0.075593 -1.460213 30 6 0 6.401964 0.119900 -0.675898 31 6 0 7.652147 0.472752 -1.265721 32 1 0 -1.515931 -1.984381 1.025815 33 1 0 -0.339398 1.116160 1.146238 34 1 0 -1.705975 0.376745 1.999340 35 1 0 -0.102081 -2.047215 -1.677527 36 1 0 -1.756511 -2.606837 -1.385811 37 1 0 -0.393723 -3.443820 -0.632892 38 1 0 -1.027703 1.259979 -1.300230 39 1 0 -2.679604 0.076259 -2.539478 40 1 0 -5.971673 -1.260243 0.890832 41 1 0 -5.066796 -0.256825 -3.176837 42 1 0 -3.654525 1.967390 2.355609 43 1 0 3.074141 -1.158214 3.220554 44 1 0 -3.100041 4.356482 -1.000057 45 1 0 5.085418 -0.764533 2.307511 46 1 0 3.138992 -0.303796 -1.478789 47 1 0 7.227503 -0.151525 1.293051 48 1 0 5.300186 0.310219 -2.513379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433563 0.000000 3 F 8.724418 4.673595 0.000000 4 O 4.518234 4.240075 6.279847 0.000000 5 N 4.941098 3.370229 6.039759 2.975000 0.000000 6 N 2.557699 5.337800 8.666818 3.075748 4.859641 7 N 5.852000 4.488654 6.283563 2.841005 1.350220 8 N 7.008565 4.512193 5.880198 4.799379 2.183540 9 N 9.328327 12.825393 15.687263 9.476281 11.224958 10 C 3.786436 2.865811 5.650541 1.406505 2.456042 11 C 2.829498 3.118852 6.345015 2.384975 3.809212 12 C 3.543195 2.884117 6.361623 2.398289 1.445178 13 C 4.970139 2.361523 4.124132 2.411466 2.822462 14 C 3.954050 4.139952 6.358162 2.807715 4.993380 15 C 1.743190 4.157724 7.805930 2.977000 4.291003 16 C 5.210349 1.351913 3.580603 3.719901 3.282781 17 C 6.197078 3.606222 3.605042 2.741976 3.624111 18 C 2.533413 6.252165 9.921765 4.310578 5.665615 19 C 6.521210 2.334039 2.340068 4.850459 4.315332 20 C 7.351733 4.101246 2.350015 4.127339 4.583238 21 C 5.785873 3.400072 5.780842 4.212658 1.338817 22 C 1.710243 5.996849 10.106203 5.028935 5.791939 23 C 7.462534 3.583495 1.340296 4.976955 4.846703 24 C 3.971303 7.626668 11.067157 5.110726 6.667394 25 C 6.971858 4.997461 6.157333 4.056984 2.084033 26 C 4.692078 8.702187 12.365387 6.453586 7.744316 27 C 4.963273 8.061889 11.001137 4.868374 6.839209 28 C 6.063138 9.975473 13.460107 7.382280 8.797289 29 C 6.277397 9.420183 12.212801 6.039013 8.009011 30 C 6.748277 10.302340 13.394770 7.207563 8.919366 31 C 8.171021 11.690738 14.647356 8.436542 10.174505 32 H 2.788263 2.391655 6.061378 3.296076 4.032761 33 H 3.236381 3.872145 7.397184 2.524852 2.072511 34 H 3.184865 2.297672 6.429434 3.339645 2.055364 35 H 4.387102 4.973708 6.909530 2.511034 5.181748 36 H 4.820560 3.958808 5.425059 3.093398 5.111905 37 H 3.909423 4.666614 7.042110 3.831608 5.900306 38 H 5.131320 4.526883 6.302201 0.971618 2.522098 39 H 6.390610 4.478994 4.486488 2.329596 3.891828 40 H 6.939273 2.573523 2.603336 5.817726 4.983277 41 H 8.299056 5.180616 2.589143 4.749585 5.407653 42 H 5.648283 2.991847 5.848646 4.864018 2.123767 43 H 2.442404 6.800338 11.063275 6.058192 6.587257 44 H 7.925023 5.990686 6.566248 4.655479 3.121626 45 H 4.420940 8.664497 12.603241 6.927732 7.920922 46 H 4.892839 7.454111 10.083380 3.980932 6.238877 47 H 6.759892 10.823950 14.448730 8.405763 9.670169 48 H 7.098050 9.902900 12.329477 6.221215 8.367743 6 7 8 9 10 6 N 0.000000 7 N 5.204612 0.000000 8 N 7.029288 2.251451 0.000000 9 N 7.589786 10.929779 13.017203 0.000000 10 C 3.206508 2.955253 4.401995 10.345350 0.000000 11 C 2.479903 4.452431 5.824903 10.010618 1.553470 12 C 3.579160 2.420420 3.594077 10.434281 1.543458 13 C 4.636363 3.280798 4.147259 11.761372 1.526421 14 C 2.980843 5.377155 6.881316 10.012645 2.539449 15 C 1.295314 4.924713 6.456567 8.845565 2.526196 16 C 5.505580 4.074071 4.245916 12.878038 2.557919 17 C 5.434302 3.597805 4.517273 12.114570 2.540626 18 C 1.375832 6.065484 7.817621 6.845012 4.390071 19 C 6.827078 4.960098 4.705837 14.160818 3.846155 20 C 6.769088 4.564901 4.953119 13.458409 3.829779 21 C 6.084175 2.197318 1.321158 12.486372 3.520833 22 C 2.309397 6.452826 7.903257 7.752072 4.739289 23 C 7.345300 5.140042 5.021099 14.398198 4.310248 24 C 2.448618 6.839870 8.752352 5.378741 5.506448 25 C 6.510233 1.320293 1.352130 12.080304 4.057654 26 C 3.734680 7.966549 9.785649 4.820147 6.773449 27 C 2.820811 6.752633 8.847718 4.820413 5.596235 28 C 4.865485 8.866585 10.774180 3.501954 7.878166 29 C 4.202280 7.789422 9.926762 3.501661 6.887863 30 C 5.056260 8.790752 10.842735 2.586243 7.931844 31 C 6.448702 9.944443 12.022052 1.159586 9.251708 32 H 3.318630 4.916726 5.905590 10.905241 2.132782 33 H 3.019164 2.715387 4.195968 9.467138 2.150700 34 H 3.978885 3.295435 3.911176 11.036030 2.194126 35 H 2.728379 5.317761 7.084800 9.208619 2.809902 36 H 4.013553 5.452107 6.765661 10.960587 2.750910 37 H 3.219039 6.383896 7.831053 10.050969 3.485432 38 H 3.790804 2.022646 4.123565 9.719047 1.926988 39 H 5.191957 3.546495 4.890374 11.396042 2.708411 40 H 7.568951 5.763610 5.188128 15.011820 4.704351 41 H 7.498663 5.171950 5.591890 13.846715 4.699459 42 H 6.387736 3.221642 2.148695 13.043343 3.915948 43 H 3.348770 7.282153 8.627451 7.722169 5.747030 44 H 7.240181 2.096561 2.144317 12.328341 4.891200 45 H 4.095039 8.302711 9.955833 5.620066 7.044282 46 H 2.439312 6.070645 8.223415 5.636789 4.841394 47 H 5.828647 9.780448 11.619131 3.483948 8.844199 48 H 4.828813 7.990320 10.192799 3.483507 7.232018 11 12 13 14 15 11 C 0.000000 12 C 2.538271 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890904 3.053865 0.000000 15 C 1.500173 2.876676 3.848339 2.482303 0.000000 16 C 3.166210 3.065170 1.390071 3.838192 4.484123 17 C 3.538679 3.648952 1.392210 3.573291 4.871561 18 C 3.660040 4.401525 5.861302 4.259337 2.213817 19 C 4.436959 4.368953 2.443201 4.849400 5.816468 20 C 4.712735 4.803818 2.431764 4.633088 6.126477 21 C 4.793301 2.523225 3.432258 5.994421 5.377190 22 C 3.901908 4.474051 6.137322 4.769761 2.429245 23 C 5.049989 5.066194 2.783843 5.155509 6.497264 24 C 4.920033 5.545499 6.994394 5.290153 3.574138 25 C 5.581893 3.464106 3.998206 6.491669 6.157275 26 C 6.148226 6.642089 8.275886 6.582596 4.716050 27 C 5.194218 5.858328 7.019183 5.293114 4.109436 28 C 7.334990 7.787914 9.378133 7.641114 5.960168 29 C 6.552633 7.128863 8.285204 6.557621 5.491143 30 C 7.512737 8.004999 9.386595 7.634161 6.288136 31 C 8.884450 9.334631 10.684509 8.932040 7.696546 32 H 1.090399 2.801876 2.632335 2.152491 2.108865 33 H 2.847037 1.088493 3.444000 4.169689 2.625812 34 H 2.715826 1.085470 2.893235 4.193721 3.015672 35 H 2.153325 4.161705 3.516793 1.086999 2.720665 36 H 2.163783 4.222156 2.678457 1.088682 3.432408 37 H 2.157582 4.687468 3.994213 1.088447 2.727139 38 H 3.217931 2.428216 2.676497 3.756507 3.736841 39 H 3.718746 3.897135 2.125242 3.561649 4.885982 40 H 5.153798 5.039871 3.415773 5.639969 6.466157 41 H 5.587936 5.716724 3.414003 5.323907 6.974930 42 H 4.944824 2.859055 3.758616 6.230491 5.517229 43 H 4.933333 5.330109 7.130685 5.814599 3.485154 44 H 6.436051 4.443753 4.779769 7.212176 7.011277 45 H 6.334665 6.772715 8.533208 6.911495 4.843299 46 H 4.540586 5.303990 6.188286 4.506120 3.702655 47 H 8.272254 8.666201 10.353239 8.624311 6.853508 48 H 7.012699 7.594160 8.542551 6.864675 6.119967 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619215 6.743741 0.000000 19 C 1.380356 2.780337 7.973491 0.000000 20 C 2.749484 1.388180 8.081500 2.420999 0.000000 21 C 3.411190 4.181974 6.837481 4.138593 4.803814 22 C 6.632008 7.218707 1.368586 7.986011 8.492541 23 C 2.357765 2.379759 8.595504 1.383266 1.382079 24 C 7.888502 7.715620 1.466493 9.231789 9.083894 25 C 4.525956 4.134935 7.348153 5.119644 4.765489 26 C 9.090201 9.062565 2.502832 10.451142 10.430100 27 C 8.093152 7.501508 2.474531 9.380373 8.865604 28 C 10.282693 10.052193 3.768504 11.633547 11.429614 29 C 9.409088 8.664327 3.750662 10.677766 10.015419 30 C 10.430330 9.878521 4.258800 11.741194 11.246244 31 C 11.773278 11.093256 5.685438 13.068091 12.448801 32 H 2.762546 3.831379 4.305308 3.980934 4.797669 33 H 4.117854 4.453414 3.632033 5.440119 5.703949 34 H 2.948166 4.200645 4.652251 4.234416 5.202575 35 H 4.557078 3.782173 4.045584 5.572171 4.940088 36 H 3.380214 2.937131 5.318561 4.155160 3.786872 37 H 4.559455 4.569072 4.300680 5.513002 5.517434 38 H 3.949045 2.841757 4.896187 4.994364 4.150330 39 H 3.343374 1.079620 6.517729 3.859915 2.142392 40 H 2.146494 3.859172 8.638273 1.078888 3.402966 41 H 3.828962 2.159402 8.837532 3.391557 1.079593 42 H 3.353969 4.695496 7.066787 4.018129 5.210602 43 H 7.544372 8.250338 2.210335 8.890068 9.512601 44 H 5.393430 4.647780 8.085989 5.858479 5.159877 45 H 9.205927 9.448191 2.733118 10.573920 10.793926 46 H 7.340184 6.554540 2.660496 8.578694 7.902857 47 H 11.206793 11.074436 4.640828 12.568424 12.452216 48 H 9.752063 8.752537 4.615230 10.962281 10.065312 21 22 23 24 25 21 C 0.000000 22 C 6.794863 0.000000 23 C 4.761402 8.801251 0.000000 24 C 7.897733 2.531739 9.738483 0.000000 25 C 2.087251 7.657530 5.201908 8.123929 0.000000 26 C 8.912082 3.017555 11.033373 1.399133 9.211170 27 C 8.144767 3.765023 9.693194 1.398743 8.035532 28 C 9.995954 4.397306 12.130003 2.417580 10.092706 29 C 9.315941 4.943853 10.919486 2.418359 9.027960 30 C 10.183231 5.202022 12.082828 2.792498 10.012856 31 C 11.438724 6.605203 13.347828 4.219156 11.126495 32 H 4.767295 4.221140 4.829876 5.677534 5.908266 33 H 3.238136 3.781282 6.088227 4.663587 3.880106 34 H 2.642262 4.407053 5.187305 5.938885 4.126776 35 H 6.316351 4.846943 5.700841 4.826873 6.494388 36 H 5.972330 5.788617 4.296141 6.344581 6.424872 37 H 6.863769 4.692644 5.909356 5.329425 7.510093 38 H 3.744355 5.590729 5.039703 5.600769 3.221236 39 H 4.667705 7.183083 3.362911 7.319390 4.212420 40 H 4.590466 8.503290 2.156441 9.960125 5.817957 41 H 5.634745 9.354096 2.137071 9.741044 5.273041 42 H 1.077113 6.822941 4.896185 8.239787 3.143660 43 H 7.510849 1.076284 9.768631 2.937797 8.441425 44 H 3.128142 8.504664 5.726857 8.733885 1.077067 45 H 8.999171 2.718881 11.276395 2.156664 9.516389 46 H 7.569850 4.027597 8.793595 2.139526 7.358843 47 H 10.826068 5.055034 13.115518 3.397024 10.980495 48 H 9.690831 5.882256 11.071049 3.398115 9.190788 26 27 28 29 30 26 C 0.000000 27 C 2.409107 0.000000 28 C 1.381122 2.782177 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708876 2.447010 2.446644 1.426658 32 H 6.798881 6.118557 8.060093 7.492986 8.367610 33 H 5.703085 5.019503 6.813417 6.250664 7.053983 34 H 6.926603 6.458857 8.164643 7.770867 8.541753 35 H 6.179465 4.576039 7.105024 5.757897 6.928366 36 H 7.654731 6.269202 8.695730 7.498888 8.631326 37 H 6.517799 5.458093 7.591093 6.698877 7.673546 38 H 6.893578 5.307820 7.760150 6.386330 7.542515 39 H 8.694939 6.927739 9.576782 7.998553 9.270907 40 H 11.122743 10.214104 12.353517 11.538785 12.548559 41 H 11.112806 9.389669 12.037530 10.459777 11.744321 42 H 9.189214 8.640660 10.351900 9.866873 10.664719 43 H 2.907827 4.307811 4.240818 5.305466 5.281129 44 H 9.823913 8.506142 10.604159 9.390996 10.408737 45 H 1.080614 3.394026 2.125301 3.863584 3.378794 46 H 3.383169 1.079579 3.861669 2.140775 3.386907 47 H 2.140085 3.862381 1.080216 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764338 0.000000 33 H 8.372354 3.318447 0.000000 34 H 9.911826 2.561012 1.772583 0.000000 35 H 8.163815 3.051389 4.246988 4.686940 0.000000 36 H 9.900562 2.502252 4.720189 4.512600 1.770709 37 H 8.970844 2.478027 4.895066 4.821552 1.768282 38 H 8.715545 4.021782 2.545517 3.482430 3.454948 39 H 10.417521 4.279216 4.488035 4.651786 3.449018 40 H 13.901887 4.516219 6.118418 4.701563 6.455068 41 H 12.882397 5.766747 6.551516 6.203977 5.486513 42 H 11.966152 4.685983 3.630047 2.540458 6.708435 43 H 6.613989 5.154435 4.596499 5.166911 5.905075 44 H 11.435186 6.842523 4.767329 5.174757 7.103103 45 H 4.570225 6.834368 5.857831 6.893512 6.666030 46 H 4.584429 5.546686 4.583257 6.002852 3.685589 47 H 2.667837 8.937473 7.673758 8.976912 8.132699 48 H 2.667356 8.015644 6.771060 8.333988 5.953205 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935830 4.793015 0.000000 39 H 3.063014 4.609911 2.380274 0.000000 40 H 4.976345 6.180879 5.966164 4.938723 0.000000 41 H 4.437152 6.202112 4.704957 2.493162 4.286209 42 H 6.206789 6.988931 4.556949 5.337483 4.234662 43 H 6.830249 5.665609 6.565842 8.234529 9.341561 44 H 7.102232 8.264604 3.738050 4.568029 6.585540 45 H 7.990413 6.770933 7.381375 9.192160 11.158493 46 H 5.410970 4.801601 4.454058 5.926683 9.462247 47 H 9.691097 8.522415 8.767319 10.625015 13.251765 48 H 7.718653 7.074577 6.512754 7.983262 11.878965 41 42 43 44 45 41 H 0.000000 42 H 6.127773 0.000000 43 H 10.392977 7.469436 0.000000 44 H 5.467093 4.156406 9.292252 0.000000 45 H 11.550034 9.157091 2.243628 10.206201 0.000000 46 H 8.379770 8.124825 4.776825 7.802110 4.282163 47 H 13.082079 11.137206 4.688189 11.499506 2.448150 48 H 10.403655 10.326670 6.323731 9.445962 4.943906 46 47 48 46 H 0.000000 47 H 4.941883 0.000000 48 H 2.473490 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901093 0.0620185 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3318024009 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2919869193 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.chk" B after Tr= -0.000000 0.000003 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1844. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3297 2984. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1844. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2398 767. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000645 -0.000003415 -0.000002228 2 9 0.000000393 -0.000003303 -0.000000773 3 9 0.000000194 0.000000052 -0.000000465 4 8 -0.000000212 0.000001214 0.000000747 5 7 0.000000242 -0.000001291 0.000002537 6 7 0.000000257 0.000000024 -0.000001355 7 7 -0.000001264 -0.000000663 0.000004275 8 7 -0.000001420 -0.000001667 0.000004941 9 7 -0.000000269 0.000004899 0.000000309 10 6 -0.000000027 -0.000000185 0.000000053 11 6 0.000000438 -0.000000492 -0.000001721 12 6 -0.000000306 -0.000001449 0.000001372 13 6 0.000000028 -0.000000266 -0.000000257 14 6 0.000000601 0.000000944 -0.000003153 15 6 0.000000073 -0.000001020 -0.000001643 16 6 0.000000045 -0.000001795 -0.000000733 17 6 -0.000000065 0.000001408 0.000000311 18 6 0.000000523 -0.000000678 -0.000001302 19 6 0.000000469 -0.000001647 -0.000000617 20 6 -0.000000246 0.000001494 0.000000085 21 6 -0.000000537 -0.000003351 0.000003504 22 6 0.000000606 -0.000002335 -0.000001682 23 6 0.000000033 -0.000000009 -0.000000526 24 6 0.000000176 0.000000445 -0.000000823 25 6 -0.000000582 -0.000000693 0.000005390 26 6 0.000000314 -0.000000188 -0.000001067 27 6 -0.000000042 0.000002300 -0.000000729 28 6 0.000000163 0.000000937 -0.000000699 29 6 -0.000000110 0.000003422 -0.000000264 30 6 -0.000000024 0.000002781 -0.000000215 31 6 -0.000000624 0.000003576 0.000000245 32 1 0.000000698 -0.000001763 -0.000002489 33 1 -0.000000356 -0.000001666 0.000001704 34 1 0.000000086 -0.000003118 0.000000703 35 1 0.000000427 0.000002189 -0.000002614 36 1 0.000000630 0.000001360 -0.000003161 37 1 0.000000878 0.000000729 -0.000004423 38 1 -0.000000525 0.000001450 0.000001891 39 1 -0.000000297 0.000002624 0.000000483 40 1 0.000000364 -0.000002889 -0.000001046 41 1 -0.000000232 0.000002797 0.000000200 42 1 -0.000000459 -0.000004221 0.000003320 43 1 0.000000631 -0.000003408 -0.000001657 44 1 -0.000001369 0.000000483 0.000006185 45 1 0.000000396 -0.000001616 -0.000001321 46 1 -0.000000047 0.000002833 -0.000000573 47 1 0.000000052 0.000000342 -0.000000736 48 1 -0.000000349 0.000004827 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006185 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000693 RMS 0.000000094 Search for a local minimum. Step number 213 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= -1.09D-11 DEPred=-2.78D-11 R= 3.93D-01 Trust test= 3.93D-01 RLast= 1.72D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-1.05303816D-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: 0.44239 0.55761 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002975 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 -0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 -0.00000 0.00000 -0.00000 3.23189 R3 2.55474 0.00000 -0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 -0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55155 -0.00000 -0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 -0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 0.00000 -0.00000 0.00000 2.59995 R12 2.49499 -0.00000 -0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 -0.00000 0.00000 2.49663 R14 2.55516 0.00000 0.00000 -0.00000 0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 -0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 -0.00000 -0.00000 0.00000 -0.00000 2.83492 R21 2.06056 -0.00000 -0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 -0.00000 -0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 -0.00000 -0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 -0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 -0.00000 0.00000 0.00000 2.05413 R27 2.05731 -0.00000 -0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 -0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 -0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 -0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 -0.00000 -0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 -0.00000 0.00000 -0.00000 2.03388 R40 2.64398 0.00000 0.00000 -0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 -0.00000 -0.00000 0.00000 -0.00000 2.60994 R44 2.04206 0.00000 -0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 0.00000 0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 -0.00000 -0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 -0.00000 -0.00000 0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 -0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 -0.00000 -0.00000 0.00000 0.00000 2.64145 R50 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.242833D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747130 -1.563774 2.599356 2 9 0 -3.557641 -0.956608 1.729435 3 9 0 -6.923131 -0.957278 -1.513398 4 8 0 -0.782901 0.324079 -1.209765 5 7 0 -2.191440 1.985877 0.816333 6 7 0 1.565465 -1.040963 0.233174 7 7 0 -1.983723 2.729467 -0.291376 8 7 0 -3.807495 3.454276 0.812047 9 7 0 8.668224 0.759176 -1.745507 10 6 0 -1.504156 -0.181157 -0.113050 11 6 0 -0.862872 -1.542498 0.272663 12 6 0 -1.381596 0.814057 1.060318 13 6 0 -2.968661 -0.393866 -0.487143 14 6 0 -0.774671 -2.470220 -0.935755 15 6 0 0.493707 -1.360426 0.886716 16 6 0 -3.929640 -0.773777 0.442634 17 6 0 -3.407233 -0.212319 -1.795937 18 6 0 2.658687 -0.932244 1.061402 19 6 0 -5.260513 -0.969849 0.133254 20 6 0 -4.733911 -0.398512 -2.159670 21 6 0 -3.287258 2.421199 1.450454 22 6 0 2.399403 -1.179314 2.382294 23 6 0 -5.637025 -0.774498 -1.183371 24 6 0 3.956219 -0.572928 0.480106 25 6 0 -2.977914 3.597056 -0.246095 26 6 0 5.120896 -0.526548 1.254024 27 6 0 4.038264 -0.268016 -0.882530 28 6 0 6.333167 -0.183616 0.688077 29 6 0 5.245817 0.075531 -1.460228 30 6 0 6.401971 0.119889 -0.675900 31 6 0 7.652156 0.472735 -1.265722 32 1 0 -1.515929 -1.984385 1.025805 33 1 0 -0.339403 1.116157 1.146250 34 1 0 -1.705980 0.376736 1.999344 35 1 0 -0.102077 -2.047201 -1.677536 36 1 0 -1.756508 -2.606823 -1.385826 37 1 0 -0.393722 -3.443812 -0.632911 38 1 0 -1.027707 1.259990 -1.300220 39 1 0 -2.679607 0.076281 -2.539474 40 1 0 -5.971673 -1.260257 0.890824 41 1 0 -5.066798 -0.256803 -3.176836 42 1 0 -3.654534 1.967375 2.355619 43 1 0 3.074140 -1.158213 3.220549 44 1 0 -3.100048 4.356488 -1.000031 45 1 0 5.085400 -0.764432 2.307531 46 1 0 3.139016 -0.303892 -1.478815 47 1 0 7.227488 -0.151437 1.293072 48 1 0 5.300214 0.310113 -2.513404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433562 0.000000 3 F 8.724418 4.673594 0.000000 4 O 4.518229 4.240075 6.279847 0.000000 5 N 4.941091 3.370234 6.039760 2.975000 0.000000 6 N 2.557699 5.337802 8.666820 3.075750 4.859647 7 N 5.851992 4.488658 6.283564 2.841004 1.350219 8 N 7.008560 4.512198 5.880194 4.799378 2.183541 9 N 9.328327 12.825402 15.687270 9.476292 11.224978 10 C 3.786432 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118851 6.345016 2.384973 3.809212 12 C 3.543189 2.884119 6.361623 2.398289 1.445178 13 C 4.970137 2.361524 4.124132 2.411467 2.822463 14 C 3.954053 4.139950 6.358162 2.807714 4.993380 15 C 1.743190 4.157724 7.805931 2.976998 4.291003 16 C 5.210348 1.351913 3.580603 3.719902 3.282785 17 C 6.197077 3.606222 3.605042 2.741977 3.624109 18 C 2.533413 6.252167 9.921766 4.310577 5.665617 19 C 6.521209 2.334039 2.340068 4.850459 4.315335 20 C 7.351733 4.101246 2.350015 4.127340 4.583237 21 C 5.785868 3.400076 5.780838 4.212657 1.338818 22 C 1.710243 5.996849 10.106203 5.028931 5.791935 23 C 7.462534 3.583495 1.340296 4.976956 4.846704 24 C 3.971303 7.626672 11.067160 5.110729 6.667401 25 C 6.971851 4.997465 6.157333 4.056984 2.084033 26 C 4.692077 8.702183 12.365384 6.453576 7.744296 27 C 4.963274 8.061905 11.001148 4.868398 6.839253 28 C 6.063137 9.975471 13.460106 7.382275 8.797276 29 C 6.277399 9.420199 12.212814 6.039036 8.009054 30 C 6.748278 10.302347 13.394776 7.207572 8.919382 31 C 8.171021 11.690746 14.647363 8.436552 10.174523 32 H 2.788264 2.391654 6.061380 3.296075 4.032762 33 H 3.236372 3.872147 7.397184 2.524854 2.072510 34 H 3.184861 2.297674 6.429433 3.339645 2.055364 35 H 4.387102 4.973708 6.909532 2.511035 5.181750 36 H 4.820563 3.958806 5.425059 3.093395 5.111904 37 H 3.909429 4.666610 7.042108 3.831608 5.900306 38 H 5.131314 4.526885 6.302202 0.971618 2.522099 39 H 6.390609 4.478994 4.486488 2.329597 3.891825 40 H 6.939273 2.573523 2.603334 5.817727 4.983282 41 H 8.299056 5.180616 2.589144 4.749585 5.407652 42 H 5.648279 2.991850 5.848642 4.864017 2.123768 43 H 2.442404 6.800338 11.063275 6.058188 6.587252 44 H 7.925015 5.990690 6.566249 4.655479 3.121625 45 H 4.420938 8.664484 12.603233 6.927712 7.920876 46 H 4.892842 7.454135 10.083398 3.980977 6.238951 47 H 6.759891 10.823943 14.448725 8.405751 9.670140 48 H 7.098052 9.902922 12.329494 6.221250 8.367808 6 7 8 9 10 6 N 0.000000 7 N 5.204617 0.000000 8 N 7.029294 2.251452 0.000000 9 N 7.589787 10.929800 13.017228 0.000000 10 C 3.206511 2.955253 4.401994 10.345360 0.000000 11 C 2.479903 4.452430 5.824903 10.010620 1.553470 12 C 3.579167 2.420420 3.594076 10.434297 1.543458 13 C 4.636366 3.280799 4.147257 11.761381 1.526422 14 C 2.980840 5.377154 6.881315 10.012641 2.539450 15 C 1.295314 4.924712 6.456568 8.845566 2.526196 16 C 5.505583 4.074074 4.245918 12.878047 2.557920 17 C 5.434305 3.597803 4.517268 12.114579 2.540626 18 C 1.375832 6.065485 7.817624 6.845012 4.390072 19 C 6.827079 4.960101 4.705837 14.160826 3.846155 20 C 6.769090 4.564900 4.953113 13.458417 3.829779 21 C 6.084181 2.197318 1.321158 12.486395 3.520831 22 C 2.309396 6.452820 7.903254 7.752072 4.739287 23 C 7.345302 5.140043 5.021096 14.398206 4.310249 24 C 2.448619 6.839877 8.752361 5.378741 5.506453 25 C 6.510238 1.320293 1.352130 12.080328 4.057653 26 C 3.734682 7.966525 9.785626 4.820146 6.773441 27 C 2.820812 6.752681 8.847768 4.820413 5.596255 28 C 4.865487 8.866569 10.774166 3.501954 7.878163 29 C 4.202281 7.789471 9.926813 3.501660 6.887882 30 C 5.056261 8.790769 10.842754 2.586243 7.931852 31 C 6.448703 9.944464 12.022076 1.159586 9.251717 32 H 3.318629 4.916727 5.905591 10.905241 2.132782 33 H 3.019171 2.715387 4.195969 9.467156 2.150700 34 H 3.978892 3.295434 3.911176 11.036045 2.194126 35 H 2.728374 5.317762 7.084800 9.208614 2.809904 36 H 4.013550 5.452105 6.765657 10.960582 2.750908 37 H 3.219037 6.383896 7.831051 10.050963 3.485432 38 H 3.790808 2.022646 4.123565 9.719062 1.926988 39 H 5.191960 3.546491 4.890366 11.396052 2.708411 40 H 7.568953 5.763614 5.188131 15.011827 4.704352 41 H 7.498666 5.171947 5.591882 13.846723 4.699460 42 H 6.387743 3.221642 2.148695 13.043364 3.915947 43 H 3.348770 7.282147 8.627448 7.722168 5.747028 44 H 7.240185 2.096561 2.144317 12.328366 4.891199 45 H 4.095042 8.302660 9.955780 5.620065 7.044265 46 H 2.439312 6.070728 8.223497 5.636788 4.841429 47 H 5.828649 9.780415 11.619097 3.483949 8.844189 48 H 4.828814 7.990396 10.192877 3.483507 7.232046 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053865 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166210 3.065171 1.390071 3.838190 4.484124 17 C 3.538680 3.648951 1.392209 3.573292 4.871562 18 C 3.660040 4.401528 5.861303 4.259337 2.213818 19 C 4.436959 4.368954 2.443201 4.849399 5.816468 20 C 4.712737 4.803817 2.431764 4.633090 6.126478 21 C 4.793301 2.523224 3.432255 5.994420 5.377191 22 C 3.901908 4.474048 6.137321 4.769763 2.429245 23 C 5.049990 5.066194 2.783843 5.155509 6.497265 24 C 4.920034 5.545506 6.994397 5.290152 3.574139 25 C 5.581893 3.464106 3.998206 6.491668 6.157275 26 C 6.148228 6.642074 8.275880 6.582606 4.716052 27 C 5.194220 5.858364 7.019200 5.293098 4.109438 28 C 7.334992 7.787906 9.378131 7.641122 5.960170 29 C 6.552634 7.128898 8.285221 6.557606 5.491145 30 C 7.512739 8.005013 9.386603 7.634159 6.288138 31 C 8.884452 9.334647 10.684518 8.932036 7.696548 32 H 1.090399 2.801876 2.632335 2.152491 2.108865 33 H 2.847038 1.088493 3.444001 4.169689 2.625813 34 H 2.715827 1.085470 2.893234 4.193722 3.015675 35 H 2.153325 4.161707 3.516796 1.086999 2.720663 36 H 2.163783 4.222155 2.678456 1.088682 3.432408 37 H 2.157582 4.687468 3.994211 1.088447 2.727140 38 H 3.217930 2.428216 2.676498 3.756506 3.736840 39 H 3.718748 3.897133 2.125242 3.561652 4.885983 40 H 5.153798 5.039872 3.415774 5.639967 6.466158 41 H 5.587938 5.716723 3.414003 5.323910 6.974931 42 H 4.944824 2.859055 3.758614 6.230490 5.517231 43 H 4.933333 5.330107 7.130684 5.814600 3.485154 44 H 6.436050 4.443752 4.779768 7.212174 7.011276 45 H 6.334668 6.772681 8.533195 6.911515 4.843301 46 H 4.540587 5.304050 6.188314 4.506090 3.702656 47 H 8.272256 8.666181 10.353231 8.624325 6.853509 48 H 7.012700 7.594210 8.542576 6.864652 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619217 6.743742 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081502 2.420999 0.000000 21 C 3.411191 4.181968 6.837485 4.138593 4.803808 22 C 6.632008 7.218706 1.368586 7.986010 8.492541 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888505 7.715623 1.466493 9.231793 9.083898 25 C 4.525959 4.134931 7.348154 5.119647 4.765486 26 C 9.090197 9.062560 2.502832 10.451138 10.430097 27 C 8.093167 7.501523 2.474532 9.380386 8.865617 28 C 10.282691 10.052191 3.768504 11.633546 11.429613 29 C 9.409103 8.664343 3.750663 10.677779 10.015434 30 C 10.430337 9.878529 4.258800 11.741200 11.246251 31 C 11.773286 11.093264 5.685438 13.068098 12.448809 32 H 2.762546 3.831380 4.305309 3.980934 4.797671 33 H 4.117855 4.453414 3.632036 5.440120 5.703949 34 H 2.948167 4.200643 4.652255 4.234416 5.202574 35 H 4.557078 3.782178 4.045581 5.572172 4.940092 36 H 3.380211 2.937131 5.318560 4.155158 3.786872 37 H 4.559451 4.569073 4.300682 5.512998 5.517434 38 H 3.949046 2.841756 4.896187 4.994365 4.150329 39 H 3.343374 1.079620 6.517730 3.859914 2.142392 40 H 2.146494 3.859172 8.638275 1.078888 3.402966 41 H 3.828962 2.159402 8.837533 3.391557 1.079593 42 H 3.353969 4.695491 7.066791 4.018128 5.210596 43 H 7.544372 8.250337 2.210335 8.890068 9.512600 44 H 5.393433 4.647776 8.085989 5.858482 5.159874 45 H 9.205915 9.448179 2.733118 10.573910 10.793917 46 H 7.340208 6.554566 2.660497 8.578715 7.902879 47 H 11.206786 11.074429 4.640828 12.568418 12.452210 48 H 9.752085 8.752561 4.615230 10.962301 10.065333 21 22 23 24 25 21 C 0.000000 22 C 6.794861 0.000000 23 C 4.761398 8.801251 0.000000 24 C 7.897742 2.531738 9.738487 0.000000 25 C 2.087250 7.657524 5.201908 8.123935 0.000000 26 C 8.912063 3.017553 11.033370 1.399133 9.211145 27 C 8.144813 3.765025 9.693207 1.398743 8.035582 28 C 9.995942 4.397304 12.130002 2.417581 10.092689 29 C 9.315987 4.943854 10.919499 2.418359 9.028012 30 C 10.183250 5.202022 12.082834 2.792498 10.012874 31 C 11.438746 6.605202 13.347835 4.219156 11.126517 32 H 4.767295 4.221141 4.829877 5.677535 5.908266 33 H 3.238136 3.781277 6.088228 4.663595 3.880106 34 H 2.642262 4.407053 5.187304 5.938893 4.126775 35 H 6.316351 4.846943 5.700844 4.826870 6.494389 36 H 5.972327 5.788619 4.296140 6.344579 6.424868 37 H 6.863767 4.692649 5.909354 5.329425 7.510092 38 H 3.744354 5.590725 5.039704 5.600774 3.221236 39 H 4.667698 7.183082 3.362910 7.319394 4.212414 40 H 4.590467 8.503290 2.156440 9.960128 5.817961 41 H 5.634738 9.354096 2.137071 9.741047 5.273036 42 H 1.077113 6.822940 4.896181 8.239796 3.143660 43 H 7.510847 1.076284 9.768631 2.937797 8.441420 44 H 3.128142 8.504657 5.726857 8.733891 1.077067 45 H 8.999124 2.718878 11.276387 2.156665 9.516334 46 H 7.569924 4.027600 8.793615 2.139527 7.358928 47 H 10.826039 5.055032 13.115513 3.397024 10.980458 48 H 9.690899 5.882258 11.071069 3.398115 9.190869 26 27 28 29 30 26 C 0.000000 27 C 2.409107 0.000000 28 C 1.381122 2.782177 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447010 2.446644 1.426658 32 H 6.798884 6.118557 8.060096 7.492986 8.367611 33 H 5.703066 5.019547 6.813407 6.250705 7.053999 34 H 6.926591 6.458889 8.164637 7.770898 8.541766 35 H 6.179473 4.576021 7.105029 5.757881 6.928362 36 H 7.654740 6.269188 8.695737 7.498874 8.631322 37 H 6.517819 5.458067 7.591108 6.698853 7.673542 38 H 6.893562 5.307856 7.760140 6.386365 7.542527 39 H 8.694934 6.927756 9.576780 7.998570 9.270915 40 H 11.122740 10.214117 12.353516 11.538798 12.548565 41 H 11.112803 9.389682 12.037529 10.459791 11.744327 42 H 9.189197 8.640702 10.351890 9.866915 10.664736 43 H 2.907823 4.307813 4.240815 5.305467 5.281129 44 H 9.823886 8.506194 10.604140 9.391051 10.408755 45 H 1.080614 3.394026 2.125300 3.863584 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862381 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372371 3.318446 0.000000 34 H 9.911840 2.561013 1.772583 0.000000 35 H 8.163810 3.051389 4.246990 4.686941 0.000000 36 H 9.900558 2.502253 4.720188 4.512599 1.770709 37 H 8.970838 2.478026 4.895067 4.821552 1.768282 38 H 8.715559 4.021781 2.545519 3.482430 3.454949 39 H 10.417530 4.279218 4.488035 4.651784 3.449024 40 H 13.901894 4.516219 6.118420 4.701563 6.455068 41 H 12.882405 5.766749 6.551516 6.203975 5.486517 42 H 11.966173 4.685983 3.630047 2.540458 6.708435 43 H 6.613988 5.154435 4.596494 5.166911 5.905074 44 H 11.435209 6.842523 4.767329 5.174757 7.103103 45 H 4.570225 6.834373 5.857787 6.893482 6.666046 46 H 4.584428 5.546684 4.583329 6.002903 3.685554 47 H 2.667837 8.937476 7.673734 8.976895 8.132710 48 H 2.667356 8.015642 6.771118 8.334032 5.953180 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935826 4.793015 0.000000 39 H 3.063015 4.609914 2.380272 0.000000 40 H 4.976343 6.180875 5.966165 4.938723 0.000000 41 H 4.437153 6.202114 4.704956 2.493162 4.286208 42 H 6.206787 6.988930 4.556948 5.337477 4.234662 43 H 6.830251 5.665614 6.565837 8.234528 9.341562 44 H 7.102228 8.264602 3.738049 4.568023 6.585545 45 H 7.990431 6.770971 7.381343 9.192148 11.158484 46 H 5.410942 4.801551 4.454122 5.926711 9.462267 47 H 9.691109 8.522440 8.767299 10.625008 13.251760 48 H 7.718631 7.074539 6.512807 7.983288 11.878984 41 42 43 44 45 41 H 0.000000 42 H 6.127766 0.000000 43 H 10.392976 7.469435 0.000000 44 H 5.467087 4.156406 9.292246 0.000000 45 H 11.550025 9.157048 2.243620 10.206143 0.000000 46 H 8.379790 8.124892 4.776829 7.802198 4.282163 47 H 13.082074 11.137180 4.688184 11.499466 2.448149 48 H 10.403675 10.326733 6.323733 9.446049 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901097 0.0620183 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3313658983 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2915504201 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3390 3102. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1101. Iteration 1 A^-1*A deviation from orthogonality is 3.47D-15 for 1612 988. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000657 -0.000003247 -0.000002030 2 9 0.000000386 -0.000003319 -0.000000858 3 9 0.000000082 0.000000041 -0.000000536 4 8 -0.000000244 0.000001419 0.000000631 5 7 -0.000000550 -0.000001679 0.000002939 6 7 0.000000264 0.000000120 -0.000001411 7 7 -0.000000855 -0.000000207 0.000004013 8 7 -0.000000965 -0.000002131 0.000005070 9 7 -0.000000355 0.000004786 0.000000352 10 6 -0.000000005 -0.000000290 0.000000019 11 6 0.000000425 -0.000000593 -0.000001819 12 6 -0.000000181 -0.000001763 0.000001337 13 6 0.000000004 -0.000000202 -0.000000155 14 6 0.000000586 0.000001007 -0.000003083 15 6 0.000000446 -0.000001052 -0.000001724 16 6 0.000000303 -0.000001693 -0.000000538 17 6 -0.000000092 0.000001415 0.000000200 18 6 0.000000322 -0.000000660 -0.000001309 19 6 0.000000266 -0.000001682 -0.000000655 20 6 -0.000000073 0.000001538 -0.000000005 21 6 -0.000000493 -0.000002977 0.000003667 22 6 0.000000502 -0.000002522 -0.000001631 23 6 0.000000066 -0.000000028 -0.000000415 24 6 0.000000166 0.000000475 -0.000001017 25 6 -0.000001032 -0.000000522 0.000005130 26 6 0.000000292 -0.000000212 -0.000001025 27 6 0.000000007 0.000002332 -0.000000630 28 6 0.000000106 0.000000892 -0.000000777 29 6 -0.000000101 0.000003431 -0.000000164 30 6 -0.000000075 0.000002720 -0.000000306 31 6 -0.000000469 0.000003797 0.000000178 32 1 0.000000637 -0.000001802 -0.000002384 33 1 -0.000000250 -0.000001635 0.000001650 34 1 0.000000046 -0.000003157 0.000000773 35 1 0.000000409 0.000002203 -0.000002592 36 1 0.000000591 0.000001340 -0.000003186 37 1 0.000000894 0.000000722 -0.000004423 38 1 -0.000000492 0.000001405 0.000001905 39 1 -0.000000283 0.000002611 0.000000476 40 1 0.000000401 -0.000002887 -0.000001012 41 1 -0.000000245 0.000002786 0.000000235 42 1 -0.000000388 -0.000004169 0.000003075 43 1 0.000000589 -0.000003419 -0.000001684 44 1 -0.000001357 0.000000453 0.000006208 45 1 0.000000387 -0.000001652 -0.000001318 46 1 -0.000000084 0.000002856 -0.000000549 47 1 0.000000106 0.000000311 -0.000000716 48 1 -0.000000351 0.000004841 0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006208 RMS 0.000001818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000021 Search for a local minimum. Step number 214 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 214 DE= -6.78D-11 DEPred=-3.24D-11 R= 2.09D+00 Trust test= 2.09D+00 RLast= 9.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-3.69742121D-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= 1.41320464D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001148 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 -0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 -0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 -0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 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0.00000 0.00000 0.00000 0.00714 D103 0.00222 -0.00000 0.00000 0.00000 0.00000 0.00222 D104 -3.13415 0.00000 0.00000 0.00000 0.00000 -3.13415 D105 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D106 0.00050 0.00000 0.00000 -0.00000 -0.00000 0.00050 D107 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D108 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D109 -0.00167 0.00000 0.00000 -0.00000 -0.00000 -0.00167 D110 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D111 3.13478 -0.00000 0.00000 -0.00000 -0.00000 3.13478 D112 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D113 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D114 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D115 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D120 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.387991D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747130 -1.563771 2.599360 2 9 0 -3.557642 -0.956604 1.729436 3 9 0 -6.923129 -0.957281 -1.513399 4 8 0 -0.782900 0.324076 -1.209765 5 7 0 -2.191440 1.985878 0.816329 6 7 0 1.565465 -1.040962 0.233177 7 7 0 -1.983723 2.729467 -0.291382 8 7 0 -3.807495 3.454278 0.812039 9 7 0 8.668221 0.759180 -1.745509 10 6 0 -1.504156 -0.181157 -0.113050 11 6 0 -0.862872 -1.542498 0.272667 12 6 0 -1.381596 0.814059 1.060316 13 6 0 -2.968660 -0.393867 -0.487142 14 6 0 -0.774671 -2.470223 -0.935749 15 6 0 0.493707 -1.360424 0.886720 16 6 0 -3.929640 -0.773775 0.442634 17 6 0 -3.407232 -0.212323 -1.795937 18 6 0 2.658687 -0.932244 1.061404 19 6 0 -5.260512 -0.969848 0.133255 20 6 0 -4.733909 -0.398517 -2.159671 21 6 0 -3.287258 2.421201 1.450449 22 6 0 2.399404 -1.179313 2.382297 23 6 0 -5.637024 -0.774501 -1.183371 24 6 0 3.956219 -0.572928 0.480108 25 6 0 -2.977913 3.597055 -0.246103 26 6 0 5.120900 -0.526569 1.254020 27 6 0 4.038259 -0.267994 -0.882525 28 6 0 6.333170 -0.183636 0.688072 29 6 0 5.245811 0.075554 -1.460223 30 6 0 6.401969 0.119891 -0.675901 31 6 0 7.652153 0.472738 -1.265723 32 1 0 -1.515929 -1.984383 1.025810 33 1 0 -0.339403 1.116160 1.146248 34 1 0 -1.705981 0.376740 1.999343 35 1 0 -0.102078 -2.047205 -1.677531 36 1 0 -1.756508 -2.606827 -1.385819 37 1 0 -0.393721 -3.443813 -0.632903 38 1 0 -1.027706 1.259988 -1.300222 39 1 0 -2.679605 0.076275 -2.539475 40 1 0 -5.971673 -1.260255 0.890825 41 1 0 -5.066795 -0.256811 -3.176838 42 1 0 -3.654535 1.967379 2.355614 43 1 0 3.074141 -1.158211 3.220552 44 1 0 -3.100047 4.356486 -1.000041 45 1 0 5.085408 -0.764472 2.307523 46 1 0 3.139007 -0.303855 -1.478805 47 1 0 7.227496 -0.151474 1.293062 48 1 0 5.300203 0.310152 -2.513395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433563 0.000000 3 F 8.724420 4.673594 0.000000 4 O 4.518230 4.240075 6.279847 0.000000 5 N 4.941094 3.370233 6.039760 2.975000 0.000000 6 N 2.557699 5.337802 8.666819 3.075749 4.859646 7 N 5.851994 4.488657 6.283564 2.841004 1.350219 8 N 7.008562 4.512197 5.880195 4.799378 2.183541 9 N 9.328326 12.825400 15.687266 9.476288 11.224974 10 C 3.786433 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118851 6.345016 2.384974 3.809212 12 C 3.543192 2.884119 6.361623 2.398289 1.445178 13 C 4.970138 2.361523 4.124132 2.411467 2.822463 14 C 3.954052 4.139950 6.358161 2.807715 4.993380 15 C 1.743190 4.157725 7.805931 2.976998 4.291004 16 C 5.210349 1.351913 3.580603 3.719902 3.282784 17 C 6.197078 3.606222 3.605042 2.741977 3.624109 18 C 2.533413 6.252168 9.921766 4.310577 5.665618 19 C 6.521211 2.334039 2.340068 4.850459 4.315334 20 C 7.351733 4.101246 2.350015 4.127339 4.583237 21 C 5.785871 3.400075 5.780838 4.212657 1.338818 22 C 1.710243 5.996851 10.106204 5.028931 5.791938 23 C 7.462535 3.583495 1.340296 4.976955 4.846704 24 C 3.971303 7.626672 11.067159 5.110728 6.667401 25 C 6.971853 4.997464 6.157333 4.056983 2.084033 26 C 4.692078 8.702186 12.365386 6.453580 7.744307 27 C 4.963274 8.061900 11.001143 4.868389 6.839239 28 C 6.063138 9.975474 13.460107 7.382277 8.797285 29 C 6.277398 9.420194 12.212808 6.039028 8.009041 30 C 6.748277 10.302346 13.394773 7.207569 8.919380 31 C 8.171020 11.690744 14.647360 8.436549 10.174520 32 H 2.788264 2.391654 6.061380 3.296075 4.032762 33 H 3.236374 3.872146 7.397184 2.524853 2.072510 34 H 3.184864 2.297673 6.429433 3.339645 2.055364 35 H 4.387102 4.973707 6.909530 2.511035 5.181749 36 H 4.820563 3.958805 5.425058 3.093397 5.111904 37 H 3.909427 4.666610 7.042108 3.831608 5.900306 38 H 5.131315 4.526885 6.302202 0.971618 2.522099 39 H 6.390609 4.478994 4.486488 2.329597 3.891826 40 H 6.939275 2.573523 2.603335 5.817727 4.983281 41 H 8.299056 5.180616 2.589144 4.749585 5.407652 42 H 5.648282 2.991849 5.848642 4.864017 2.123768 43 H 2.442404 6.800340 11.063276 6.058189 6.587255 44 H 7.925018 5.990690 6.566249 4.655478 3.121626 45 H 4.420939 8.664491 12.603237 6.927719 7.920897 46 H 4.892841 7.454127 10.083390 3.980960 6.238925 47 H 6.759891 10.823948 14.448728 8.405756 9.670155 48 H 7.098051 9.902914 12.329487 6.221238 8.367786 6 7 8 9 10 6 N 0.000000 7 N 5.204616 0.000000 8 N 7.029293 2.251451 0.000000 9 N 7.589787 10.929795 13.017223 0.000000 10 C 3.206510 2.955253 4.401994 10.345357 0.000000 11 C 2.479903 4.452430 5.824903 10.010619 1.553470 12 C 3.579166 2.420420 3.594076 10.434294 1.543458 13 C 4.636365 3.280799 4.147257 11.761378 1.526422 14 C 2.980840 5.377154 6.881315 10.012641 2.539450 15 C 1.295314 4.924712 6.456568 8.845566 2.526196 16 C 5.505582 4.074073 4.245917 12.878044 2.557919 17 C 5.434304 3.597804 4.517268 12.114575 2.540626 18 C 1.375832 6.065486 7.817625 6.845011 4.390072 19 C 6.827079 4.960100 4.705837 14.160823 3.846155 20 C 6.769089 4.564900 4.953114 13.458413 3.829779 21 C 6.084180 2.197318 1.321159 12.486391 3.520831 22 C 2.309397 6.452822 7.903257 7.752071 4.739288 23 C 7.345302 5.140043 5.021096 14.398202 4.310249 24 C 2.448619 6.839876 8.752361 5.378740 5.506452 25 C 6.510238 1.320293 1.352130 12.080323 4.057653 26 C 3.734681 7.966537 9.785639 4.820146 6.773445 27 C 2.820812 6.752665 8.847752 4.820413 5.596248 28 C 4.865486 8.866578 10.774176 3.501954 7.878165 29 C 4.202280 7.789455 9.926797 3.501660 6.887876 30 C 5.056261 8.790766 10.842751 2.586243 7.931850 31 C 6.448702 9.944459 12.022072 1.159586 9.251715 32 H 3.318629 4.916726 5.905590 10.905241 2.132782 33 H 3.019171 2.715387 4.195969 9.467153 2.150700 34 H 3.978892 3.295434 3.911176 11.036043 2.194125 35 H 2.728375 5.317761 7.084799 9.208614 2.809903 36 H 4.013550 5.452105 6.765658 10.960582 2.750909 37 H 3.219037 6.383896 7.831051 10.050963 3.485432 38 H 3.790807 2.022646 4.123565 9.719058 1.926988 39 H 5.191958 3.546492 4.890367 11.396047 2.708411 40 H 7.568952 5.763613 5.188130 15.011825 4.704352 41 H 7.498664 5.171948 5.591883 13.846719 4.699459 42 H 6.387743 3.221642 2.148695 13.043361 3.915947 43 H 3.348770 7.282149 8.627451 7.722168 5.747029 44 H 7.240184 2.096561 2.144317 12.328360 4.891199 45 H 4.095041 8.302682 9.955805 5.620065 7.044273 46 H 2.439313 6.070698 8.223468 5.636788 4.841416 47 H 5.828648 9.780431 11.619115 3.483948 8.844194 48 H 4.828814 7.990369 10.192851 3.483507 7.232036 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053864 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166210 3.065171 1.390071 3.838190 4.484124 17 C 3.538680 3.648951 1.392209 3.573291 4.871561 18 C 3.660040 4.401529 5.861303 4.259336 2.213818 19 C 4.436959 4.368954 2.443201 4.849398 5.816468 20 C 4.712736 4.803817 2.431764 4.633089 6.126478 21 C 4.793301 2.523224 3.432255 5.994420 5.377191 22 C 3.901908 4.474050 6.137322 4.769762 2.429245 23 C 5.049989 5.066194 2.783843 5.155509 6.497265 24 C 4.920034 5.545506 6.994396 5.290151 3.574139 25 C 5.581892 3.464106 3.998206 6.491668 6.157275 26 C 6.148227 6.642083 8.275883 6.582601 4.716051 27 C 5.194219 5.858353 7.019194 5.293103 4.109437 28 C 7.334991 7.787912 9.378133 7.641118 5.960169 29 C 6.552634 7.128888 8.285214 6.557611 5.491144 30 C 7.512738 8.005011 9.386600 7.634158 6.288137 31 C 8.884451 9.334644 10.684515 8.932036 7.696547 32 H 1.090399 2.801876 2.632335 2.152491 2.108865 33 H 2.847037 1.088493 3.444000 4.169689 2.625813 34 H 2.715827 1.085470 2.893234 4.193722 3.015675 35 H 2.153325 4.161707 3.516794 1.086999 2.720664 36 H 2.163783 4.222156 2.678456 1.088682 3.432408 37 H 2.157582 4.687468 3.994211 1.088447 2.727140 38 H 3.217930 2.428216 2.676498 3.756506 3.736840 39 H 3.718747 3.897133 2.125242 3.561651 4.885982 40 H 5.153797 5.039872 3.415774 5.639967 6.466158 41 H 5.587937 5.716724 3.414003 5.323909 6.974930 42 H 4.944824 2.859055 3.758614 6.230489 5.517231 43 H 4.933333 5.330109 7.130685 5.814600 3.485154 44 H 6.436050 4.443752 4.779768 7.212175 7.011276 45 H 6.334666 6.772697 8.533201 6.911507 4.843300 46 H 4.540587 5.304029 6.188303 4.506100 3.702656 47 H 8.272255 8.666192 10.353235 8.624318 6.853508 48 H 7.012700 7.594194 8.542567 6.864660 6.119968 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619217 6.743742 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081501 2.420999 0.000000 21 C 3.411190 4.181969 6.837486 4.138592 4.803808 22 C 6.632009 7.218707 1.368586 7.986012 8.492542 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888505 7.715622 1.466493 9.231792 9.083896 25 C 4.525958 4.134932 7.348155 5.119646 4.765486 26 C 9.090200 9.062562 2.502832 10.451141 10.430098 27 C 8.093162 7.501517 2.474532 9.380381 8.865611 28 C 10.282693 10.052191 3.768504 11.633547 11.429613 29 C 9.409098 8.664337 3.750663 10.677775 10.015427 30 C 10.430335 9.878525 4.258800 11.741198 11.246248 31 C 11.773283 11.093260 5.685437 13.068095 12.448805 32 H 2.762546 3.831380 4.305309 3.980934 4.797671 33 H 4.117854 4.453414 3.632037 5.440120 5.703949 34 H 2.948166 4.200643 4.652257 4.234416 5.202574 35 H 4.557077 3.782175 4.045581 5.572170 4.940089 36 H 3.380210 2.937131 5.318560 4.155157 3.786871 37 H 4.559452 4.569072 4.300680 5.512999 5.517434 38 H 3.949046 2.841756 4.896187 4.994364 4.150329 39 H 3.343374 1.079620 6.517729 3.859914 2.142392 40 H 2.146494 3.859172 8.638275 1.078888 3.402966 41 H 3.828962 2.159402 8.837532 3.391557 1.079593 42 H 3.353968 4.695491 7.066793 4.018128 5.210597 43 H 7.544373 8.250337 2.210335 8.890070 9.512601 44 H 5.393433 4.647777 8.085990 5.858482 5.159875 45 H 9.205921 9.448184 2.733118 10.573915 10.793921 46 H 7.340199 6.554556 2.660497 8.578707 7.902870 47 H 11.206790 11.074432 4.640828 12.568422 12.452212 48 H 9.752077 8.752551 4.615230 10.962293 10.065324 21 22 23 24 25 21 C 0.000000 22 C 6.794864 0.000000 23 C 4.761399 8.801252 0.000000 24 C 7.897742 2.531739 9.738486 0.000000 25 C 2.087250 7.657527 5.201908 8.123935 0.000000 26 C 8.912075 3.017553 11.033371 1.399133 9.211158 27 C 8.144799 3.765024 9.693202 1.398743 8.035565 28 C 9.995951 4.397305 12.130003 2.417581 10.092699 29 C 9.315973 4.943853 10.919494 2.418359 9.027995 30 C 10.183247 5.202022 12.082831 2.792498 10.012871 31 C 11.438742 6.605202 13.347832 4.219155 11.126512 32 H 4.767294 4.221141 4.829877 5.677535 5.908266 33 H 3.238136 3.781280 6.088227 4.663596 3.880106 34 H 2.642262 4.407055 5.187304 5.938893 4.126775 35 H 6.316351 4.846943 5.700842 4.826870 6.494388 36 H 5.972327 5.788618 4.296139 6.344579 6.424869 37 H 6.863767 4.692647 5.909354 5.329423 7.510092 38 H 3.744354 5.590726 5.039704 5.600773 3.221235 39 H 4.667699 7.183082 3.362910 7.319392 4.212415 40 H 4.590466 8.503292 2.156440 9.960128 5.817960 41 H 5.634739 9.354096 2.137071 9.741045 5.273037 42 H 1.077113 6.822943 4.896181 8.239797 3.143660 43 H 7.510850 1.076284 9.768632 2.937797 8.441422 44 H 3.128142 8.504660 5.726857 8.733890 1.077067 45 H 8.999147 2.718879 11.276391 2.156665 9.516358 46 H 7.569898 4.027599 8.793607 2.139527 7.358897 47 H 10.826056 5.055033 13.115516 3.397024 10.980476 48 H 9.690876 5.882257 11.071061 3.398115 9.190841 26 27 28 29 30 26 C 0.000000 27 C 2.409107 0.000000 28 C 1.381122 2.782177 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798883 6.118557 8.060095 7.492986 8.367610 33 H 5.703077 5.019534 6.813415 6.250693 7.053997 34 H 6.926600 6.458880 8.164644 7.770890 8.541765 35 H 6.179468 4.576026 7.105026 5.757886 6.928362 36 H 7.654735 6.269192 8.695733 7.498879 8.631322 37 H 6.517810 5.458075 7.591100 6.698860 7.673542 38 H 6.893569 5.307843 7.760145 6.386352 7.542523 39 H 8.694935 6.927748 9.576780 7.998562 9.270911 40 H 11.122742 10.214112 12.353517 11.538794 12.548564 41 H 11.112804 9.389676 12.037528 10.459784 11.744324 42 H 9.189209 8.640689 10.351899 9.866903 10.664735 43 H 2.907824 4.307812 4.240816 5.305467 5.281129 44 H 9.823899 8.506176 10.604150 9.391033 10.408751 45 H 1.080614 3.394026 2.125301 3.863584 3.378793 46 H 3.383169 1.079579 3.861668 2.140775 3.386906 47 H 2.140085 3.862381 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764338 0.000000 33 H 8.372369 3.318446 0.000000 34 H 9.911838 2.561013 1.772583 0.000000 35 H 8.163810 3.051389 4.246990 4.686941 0.000000 36 H 9.900558 2.502253 4.720189 4.512599 1.770709 37 H 8.970838 2.478026 4.895067 4.821552 1.768282 38 H 8.715555 4.021782 2.545518 3.482430 3.454949 39 H 10.417526 4.279218 4.488035 4.651784 3.449022 40 H 13.901892 4.516219 6.118419 4.701563 6.455067 41 H 12.882400 5.766749 6.551516 6.203975 5.486515 42 H 11.966170 4.685983 3.630047 2.540458 6.708435 43 H 6.613988 5.154435 4.596496 5.166913 5.905074 44 H 11.435203 6.842522 4.767329 5.174757 7.103102 45 H 4.570224 6.834371 5.857807 6.893497 6.666039 46 H 4.584428 5.546684 4.583305 6.002886 3.685566 47 H 2.667837 8.937475 7.673747 8.976906 8.132704 48 H 2.667356 8.015643 6.771100 8.334018 5.953188 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935828 4.793015 0.000000 39 H 3.063016 4.609913 2.380272 0.000000 40 H 4.976342 6.180875 5.966165 4.938723 0.000000 41 H 4.437153 6.202113 4.704956 2.493162 4.286208 42 H 6.206786 6.988930 4.556948 5.337477 4.234661 43 H 6.830250 5.665612 6.565838 8.234528 9.341563 44 H 7.102229 8.264603 3.738049 4.568024 6.585544 45 H 7.990423 6.770955 7.381356 9.192152 11.158489 46 H 5.410952 4.801569 4.454098 5.926699 9.462259 47 H 9.691103 8.522428 8.767308 10.625010 13.251764 48 H 7.718638 7.074552 6.512788 7.983277 11.878977 41 42 43 44 45 41 H 0.000000 42 H 6.127767 0.000000 43 H 10.392977 7.469438 0.000000 44 H 5.467088 4.156406 9.292248 0.000000 45 H 11.550029 9.157070 2.243623 10.206168 0.000000 46 H 8.379781 8.124869 4.776828 7.802165 4.282163 47 H 13.082075 11.137196 4.688186 11.499485 2.448149 48 H 10.403666 10.326712 6.323732 9.446018 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901095 0.0620184 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3314841065 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2916686269 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2084. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1612 988. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2084. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1612 988. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000648 -0.000003296 -0.000002067 2 9 0.000000393 -0.000003315 -0.000000810 3 9 0.000000146 0.000000051 -0.000000507 4 8 -0.000000213 0.000001331 0.000000654 5 7 -0.000000345 -0.000001604 0.000002854 6 7 0.000000268 0.000000113 -0.000001405 7 7 -0.000000919 -0.000000292 0.000004015 8 7 -0.000001041 -0.000002068 0.000005042 9 7 -0.000000323 0.000004817 0.000000335 10 6 0.000000025 -0.000000269 0.000000020 11 6 0.000000436 -0.000000577 -0.000001810 12 6 -0.000000201 -0.000001731 0.000001354 13 6 0.000000040 -0.000000212 -0.000000152 14 6 0.000000596 0.000000994 -0.000003110 15 6 0.000000368 -0.000001045 -0.000001699 16 6 0.000000161 -0.000001742 -0.000000578 17 6 -0.000000127 0.000001420 0.000000168 18 6 0.000000365 -0.000000676 -0.000001332 19 6 0.000000318 -0.000001669 -0.000000674 20 6 -0.000000143 0.000001519 0.000000040 21 6 -0.000000594 -0.000002980 0.000003645 22 6 0.000000529 -0.000002462 -0.000001642 23 6 0.000000066 -0.000000026 -0.000000438 24 6 0.000000178 0.000000471 -0.000000947 25 6 -0.000000963 -0.000000546 0.000005231 26 6 0.000000284 -0.000000208 -0.000001004 27 6 -0.000000025 0.000002312 -0.000000661 28 6 0.000000107 0.000000917 -0.000000758 29 6 -0.000000089 0.000003415 -0.000000197 30 6 -0.000000019 0.000002750 -0.000000313 31 6 -0.000000534 0.000003733 0.000000207 32 1 0.000000639 -0.000001791 -0.000002403 33 1 -0.000000261 -0.000001640 0.000001661 34 1 0.000000053 -0.000003150 0.000000771 35 1 0.000000410 0.000002196 -0.000002590 36 1 0.000000597 0.000001345 -0.000003179 37 1 0.000000888 0.000000730 -0.000004419 38 1 -0.000000509 0.000001443 0.000001900 39 1 -0.000000277 0.000002621 0.000000471 40 1 0.000000399 -0.000002887 -0.000001027 41 1 -0.000000234 0.000002791 0.000000233 42 1 -0.000000391 -0.000004182 0.000003117 43 1 0.000000600 -0.000003418 -0.000001677 44 1 -0.000001355 0.000000451 0.000006206 45 1 0.000000382 -0.000001615 -0.000001333 46 1 -0.000000075 0.000002828 -0.000000556 47 1 0.000000095 0.000000339 -0.000000704 48 1 -0.000000354 0.000004815 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006206 RMS 0.000001817 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 0.000000039 Search for a local minimum. Step number 215 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 DE= 7.19D-11 DEPred=-1.39D-12 R=-5.18D+01 Trust test=-5.18D+01 RLast= 3.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-3.23355638D-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= 1.41320464D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005083 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 -0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 -0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 -0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 -0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 -0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 -0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R42 2.03536 0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 -0.00000 0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 -0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 -0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69599 -0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 0.00000 0.00000 0.00000 0.00000 1.56033 A2 1.86440 -0.00000 0.00000 -0.00000 -0.00000 1.86440 A3 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A4 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A5 2.26836 -0.00000 0.00000 -0.00000 -0.00000 2.26836 A6 1.95327 0.00000 0.00000 0.00000 0.00000 1.95327 A7 1.79047 0.00000 0.00000 -0.00000 -0.00000 1.79047 A8 1.79172 -0.00000 0.00000 -0.00000 -0.00000 1.79172 A9 1.87204 0.00000 0.00000 -0.00000 -0.00000 1.87203 A10 1.89699 0.00000 0.00000 0.00000 0.00000 1.89699 A11 1.92939 -0.00000 0.00000 0.00000 0.00000 1.92939 A12 1.92145 -0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91219 0.00000 0.00000 -0.00000 -0.00000 1.91219 A14 1.93088 0.00000 0.00000 -0.00000 -0.00000 1.93088 A15 1.93906 0.00000 0.00000 -0.00000 -0.00000 1.93906 A16 1.94826 -0.00000 0.00000 0.00000 0.00000 1.94826 A17 1.85396 -0.00000 0.00000 0.00000 0.00000 1.85396 A18 1.92373 0.00000 0.00000 -0.00000 -0.00000 1.92373 A19 1.91261 -0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.88394 0.00000 0.00000 0.00000 0.00000 1.88394 A21 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A22 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A23 1.88101 -0.00000 0.00000 0.00000 0.00000 1.88101 A24 1.89125 -0.00000 0.00000 0.00000 0.00000 1.89126 A25 1.95427 -0.00000 0.00000 -0.00000 -0.00000 1.95427 A26 1.90673 0.00000 0.00000 -0.00000 -0.00000 1.90673 A27 2.13819 0.00000 0.00000 0.00000 0.00000 2.13819 A28 2.11118 -0.00000 0.00000 -0.00000 -0.00000 2.11118 A29 2.03382 -0.00000 0.00000 -0.00000 -0.00000 2.03382 A30 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A31 1.93000 -0.00000 0.00000 -0.00000 -0.00000 1.93000 A32 1.92164 0.00000 0.00000 -0.00000 -0.00000 1.92164 A33 1.90154 -0.00000 0.00000 0.00000 0.00000 1.90154 A34 1.89801 -0.00000 0.00000 0.00000 0.00000 1.89801 A35 1.89487 0.00000 0.00000 0.00000 0.00000 1.89487 A36 1.98688 -0.00000 0.00000 -0.00000 -0.00000 1.98688 A37 2.11701 0.00000 0.00000 -0.00000 -0.00000 2.11701 A38 2.17928 -0.00000 0.00000 0.00000 0.00000 2.17928 A39 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A40 2.04815 -0.00000 0.00000 0.00000 0.00000 2.04815 A41 2.15969 0.00000 0.00000 -0.00000 -0.00000 2.15969 A42 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A43 2.06007 -0.00000 0.00000 -0.00000 -0.00000 2.06007 A44 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A45 2.00006 -0.00000 0.00000 -0.00000 -0.00000 2.00006 A46 2.07577 0.00000 0.00000 0.00000 0.00000 2.07577 A47 2.20735 0.00000 0.00000 -0.00000 -0.00000 2.20735 A48 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 A49 2.11342 0.00000 0.00000 0.00000 0.00000 2.11342 A50 2.12580 -0.00000 0.00000 -0.00000 -0.00000 2.12580 A51 2.06677 -0.00000 0.00000 -0.00000 -0.00000 2.06677 A52 2.12228 -0.00000 0.00000 -0.00000 -0.00000 2.12228 A53 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A54 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A55 2.14138 0.00000 0.00000 -0.00000 -0.00000 2.14138 A56 2.21589 -0.00000 0.00000 0.00000 0.00000 2.21589 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10740 0.00000 0.00000 -0.00000 -0.00000 2.10740 A59 2.25156 -0.00000 0.00000 0.00000 0.00000 2.25156 A60 2.06724 -0.00000 0.00000 -0.00000 -0.00000 2.06724 A61 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A62 2.13285 0.00000 0.00000 -0.00000 -0.00000 2.13285 A63 2.12396 0.00000 0.00000 -0.00000 -0.00000 2.12396 A64 2.08456 0.00000 0.00000 0.00000 0.00000 2.08457 A65 2.07466 -0.00000 0.00000 -0.00000 -0.00000 2.07466 A66 2.00363 0.00000 0.00000 0.00000 0.00000 2.00363 A67 2.12317 -0.00000 0.00000 -0.00000 -0.00000 2.12317 A68 2.15637 -0.00000 0.00000 0.00000 0.00000 2.15637 A69 2.10857 -0.00000 0.00000 0.00000 0.00000 2.10857 A70 2.09974 -0.00000 0.00000 0.00000 0.00000 2.09974 A71 2.07486 0.00000 0.00000 -0.00000 -0.00000 2.07486 A72 2.10908 -0.00000 0.00000 0.00000 0.00000 2.10908 A73 2.07370 0.00000 0.00000 0.00000 0.00000 2.07370 A74 2.10040 0.00000 0.00000 -0.00000 -0.00000 2.10040 A75 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A76 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A77 2.09308 0.00000 0.00000 0.00000 0.00000 2.09308 A78 2.08984 0.00000 0.00000 -0.00000 -0.00000 2.08984 A79 2.10072 -0.00000 0.00000 -0.00000 -0.00000 2.10072 A80 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A81 2.09381 0.00000 0.00000 -0.00000 -0.00000 2.09381 A82 2.09419 -0.00000 0.00000 0.00000 0.00000 2.09419 A83 2.09518 -0.00000 0.00000 0.00000 0.00000 2.09518 A84 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A85 3.14202 -0.00000 0.00000 -0.00000 -0.00000 3.14202 D1 0.00568 0.00000 0.00000 0.00000 0.00000 0.00568 D2 -3.13061 0.00000 0.00000 0.00000 0.00000 -3.13061 D3 -0.00497 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13808 -0.00000 0.00000 0.00001 0.00001 3.13808 D5 -2.89022 0.00000 0.00000 -0.00000 -0.00000 -2.89022 D6 -0.81325 -0.00000 0.00000 -0.00000 -0.00000 -0.81325 D7 1.30911 -0.00000 0.00000 -0.00000 -0.00000 1.30911 D8 3.02681 0.00000 0.00000 -0.00000 -0.00000 3.02681 D9 0.01442 0.00000 0.00000 0.00000 0.00000 0.01442 D10 -1.01124 -0.00000 0.00000 0.00000 0.00000 -1.01124 D11 1.06462 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-0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D121 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000342 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.462364D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747129 -1.563774 2.599346 2 9 0 -3.557641 -0.956626 1.729429 3 9 0 -6.923132 -0.957272 -1.513400 4 8 0 -0.782904 0.324092 -1.209761 5 7 0 -2.191445 1.985874 0.816350 6 7 0 1.565467 -1.040962 0.233165 7 7 0 -1.983731 2.729472 -0.291354 8 7 0 -3.807506 3.454268 0.812074 9 7 0 8.668238 0.759152 -1.745504 10 6 0 -1.504158 -0.181152 -0.113050 11 6 0 -0.862871 -1.542495 0.272652 12 6 0 -1.381600 0.814053 1.060325 13 6 0 -2.968663 -0.393862 -0.487144 14 6 0 -0.774668 -2.470208 -0.935774 15 6 0 0.493708 -1.360425 0.886706 16 6 0 -3.929640 -0.773783 0.442630 17 6 0 -3.407237 -0.212302 -1.795935 18 6 0 2.658687 -0.932242 1.061394 19 6 0 -5.260513 -0.969856 0.133250 20 6 0 -4.733914 -0.398495 -2.159670 21 6 0 -3.287267 2.421186 1.450473 22 6 0 2.399402 -1.179312 2.382287 23 6 0 -5.637027 -0.774493 -1.183373 24 6 0 3.956222 -0.572928 0.480101 25 6 0 -2.977923 3.597058 -0.246066 26 6 0 5.120885 -0.526479 1.254037 27 6 0 4.038285 -0.268091 -0.882551 28 6 0 6.333158 -0.183553 0.688092 29 6 0 5.245841 0.075449 -1.460247 30 6 0 6.401980 0.119875 -0.675901 31 6 0 7.652167 0.472714 -1.265720 32 1 0 -1.515927 -1.984389 1.025790 33 1 0 -0.339407 1.116155 1.146260 34 1 0 -1.705983 0.376724 1.999348 35 1 0 -0.102073 -2.047182 -1.677550 36 1 0 -1.756504 -2.606806 -1.385847 37 1 0 -0.393720 -3.443801 -0.632937 38 1 0 -1.027712 1.260004 -1.300210 39 1 0 -2.679612 0.076307 -2.539471 40 1 0 -5.971672 -1.260273 0.890817 41 1 0 -5.066802 -0.256776 -3.176834 42 1 0 -3.654541 1.967355 2.355635 43 1 0 3.074139 -1.158215 3.220542 44 1 0 -3.100058 4.356496 -0.999997 45 1 0 5.085375 -0.764298 2.307558 46 1 0 3.139049 -0.304019 -1.478850 47 1 0 7.227468 -0.151319 1.293101 48 1 0 5.300251 0.309972 -2.513435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433557 0.000000 3 F 8.724416 4.673594 0.000000 4 O 4.518224 4.240076 6.279848 0.000000 5 N 4.941082 3.370238 6.039760 2.975001 0.000000 6 N 2.557699 5.337804 8.666823 3.075754 4.859653 7 N 5.851983 4.488661 6.283563 2.841005 1.350219 8 N 7.008551 4.512201 5.880191 4.799378 2.183541 9 N 9.328326 12.825411 15.687282 9.476306 11.225001 10 C 3.786428 2.865812 5.650542 1.406504 2.456043 11 C 2.829498 3.118850 6.345017 2.384972 3.809213 12 C 3.543181 2.884122 6.361622 2.398289 1.445177 13 C 4.970133 2.361524 4.124132 2.411467 2.822464 14 C 3.954056 4.139949 6.358163 2.807713 4.993381 15 C 1.743189 4.157724 7.805932 2.976998 4.291004 16 C 5.210344 1.351913 3.580603 3.719903 3.282788 17 C 6.197075 3.606222 3.605042 2.741978 3.624108 18 C 2.533413 6.252168 9.921767 4.310578 5.665618 19 C 6.521206 2.334039 2.340068 4.850459 4.315337 20 C 7.351731 4.101246 2.350015 4.127340 4.583236 21 C 5.785859 3.400078 5.780834 4.212657 1.338818 22 C 1.710243 5.996846 10.106202 5.028927 5.791928 23 C 7.462532 3.583495 1.340296 4.976956 4.846705 24 C 3.971304 7.626675 11.067164 5.110734 6.667409 25 C 6.971842 4.997469 6.157332 4.056984 2.084032 26 C 4.692076 8.702174 12.365381 6.453565 7.744266 27 C 4.963277 8.061924 11.001165 4.868431 6.839310 28 C 6.063136 9.975466 13.460105 7.382269 8.797256 29 C 6.277400 9.420218 12.212832 6.039068 8.009110 30 C 6.748278 10.302354 13.394785 7.207584 8.919401 31 C 8.171020 11.690754 14.647374 8.436566 10.174545 32 H 2.788264 2.391652 6.061380 3.296074 4.032763 33 H 3.236362 3.872148 7.397184 2.524855 2.072510 34 H 3.184854 2.297675 6.429431 3.339645 2.055364 35 H 4.387103 4.973708 6.909537 2.511036 5.181752 36 H 4.820567 3.958805 5.425060 3.093391 5.111903 37 H 3.909436 4.666606 7.042106 3.831607 5.900306 38 H 5.131308 4.526887 6.302202 0.971618 2.522100 39 H 6.390607 4.478994 4.486488 2.329597 3.891823 40 H 6.939271 2.573523 2.603334 5.817728 4.983285 41 H 8.299054 5.180616 2.589144 4.749586 5.407650 42 H 5.648271 2.991853 5.848638 4.864017 2.123768 43 H 2.442404 6.800335 11.063273 6.058185 6.587246 44 H 7.925006 5.990694 6.566248 4.655479 3.121625 45 H 4.420936 8.664464 12.603222 6.927686 7.920812 46 H 4.892847 7.454167 10.083423 3.981036 6.239048 47 H 6.759888 10.823930 14.448719 8.405736 9.670098 48 H 7.098054 9.902950 12.329520 6.221297 8.367893 6 7 8 9 10 6 N 0.000000 7 N 5.204623 0.000000 8 N 7.029301 2.251452 0.000000 9 N 7.589789 10.929829 13.017259 0.000000 10 C 3.206515 2.955252 4.401993 10.345372 0.000000 11 C 2.479903 4.452430 5.824902 10.010623 1.553470 12 C 3.579173 2.420419 3.594076 10.434315 1.543459 13 C 4.636369 3.280799 4.147255 11.761393 1.526422 14 C 2.980837 5.377154 6.881314 10.012637 2.539450 15 C 1.295314 4.924712 6.456569 8.845568 2.526197 16 C 5.505585 4.074076 4.245918 12.878057 2.557920 17 C 5.434309 3.597801 4.517262 12.114593 2.540626 18 C 1.375832 6.065487 7.817626 6.845012 4.390073 19 C 6.827081 4.960102 4.705837 14.160836 3.846156 20 C 6.769094 4.564898 4.953107 13.458431 3.829780 21 C 6.084187 2.197318 1.321159 12.486421 3.520830 22 C 2.309396 6.452813 7.903248 7.752071 4.739284 23 C 7.345305 5.140043 5.021093 14.398217 4.310249 24 C 2.448621 6.839886 8.752370 5.378741 5.506457 25 C 6.510245 1.320293 1.352130 12.080359 4.057653 26 C 3.734684 7.966493 9.785593 4.820146 6.773432 27 C 2.820813 6.752746 8.847833 4.820412 5.596282 28 C 4.865489 8.866548 10.774144 3.501954 7.878157 29 C 4.202282 7.789536 9.926880 3.501660 6.887908 30 C 5.056263 8.790792 10.842778 2.586243 7.931862 31 C 6.448705 9.944490 12.022104 1.159586 9.251729 32 H 3.318629 4.916727 5.905590 10.905242 2.132782 33 H 3.019179 2.715388 4.195970 9.467176 2.150701 34 H 3.978897 3.295434 3.911175 11.036061 2.194125 35 H 2.728370 5.317763 7.084801 9.208609 2.809906 36 H 4.013547 5.452102 6.765654 10.960578 2.750907 37 H 3.219034 6.383895 7.831050 10.050956 3.485432 38 H 3.790813 2.022647 4.123565 9.719083 1.926988 39 H 5.191964 3.546486 4.890359 11.396067 2.708411 40 H 7.568955 5.763616 5.188132 15.011837 4.704353 41 H 7.498669 5.171944 5.591875 13.846738 4.699460 42 H 6.387749 3.221642 2.148695 13.043388 3.915946 43 H 3.348770 7.282141 8.627442 7.722167 5.747025 44 H 7.240191 2.096561 2.144317 12.328400 4.891198 45 H 4.095046 8.302592 9.955707 5.620064 7.044243 46 H 2.439311 6.070839 8.223604 5.636787 4.841475 47 H 5.828652 9.780370 11.619048 3.483949 8.844176 48 H 4.828814 7.990496 10.192980 3.483506 7.232084 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524379 0.000000 14 C 1.526015 3.890905 3.053865 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166210 3.065173 1.390071 3.838190 4.484124 17 C 3.538681 3.648950 1.392209 3.573295 4.871563 18 C 3.660041 4.401530 5.861305 4.259337 2.213818 19 C 4.436958 4.368955 2.443201 4.849399 5.816468 20 C 4.712738 4.803817 2.431764 4.633092 6.126480 21 C 4.793300 2.523224 3.432253 5.994419 5.377191 22 C 3.901908 4.474043 6.137319 4.769765 2.429245 23 C 5.049991 5.066194 2.783843 5.155511 6.497266 24 C 4.920036 5.545513 6.994402 5.290151 3.574140 25 C 5.581892 3.464105 3.998205 6.491667 6.157275 26 C 6.148231 6.642052 8.275873 6.582621 4.716053 27 C 5.194221 5.858409 7.019223 5.293078 4.109439 28 C 7.334995 7.787892 9.378127 7.641133 5.960172 29 C 6.552637 7.128941 8.285243 6.557589 5.491146 30 C 7.512741 8.005028 9.386613 7.634156 6.288140 31 C 8.884454 9.334663 10.684529 8.932032 7.696549 32 H 1.090399 2.801877 2.632335 2.152491 2.108865 33 H 2.847038 1.088493 3.444001 4.169690 2.625813 34 H 2.715828 1.085470 2.893234 4.193722 3.015676 35 H 2.153326 4.161709 3.516799 1.086999 2.720662 36 H 2.163783 4.222155 2.678454 1.088682 3.432408 37 H 2.157582 4.687469 3.994210 1.088447 2.727142 38 H 3.217929 2.428217 2.676498 3.756504 3.736840 39 H 3.718750 3.897132 2.125242 3.561656 4.885985 40 H 5.153798 5.039874 3.415774 5.639967 6.466158 41 H 5.587939 5.716722 3.414003 5.323913 6.974932 42 H 4.944824 2.859054 3.758612 6.230489 5.517231 43 H 4.933333 5.330102 7.130682 5.814602 3.485154 44 H 6.436050 4.443752 4.779768 7.212174 7.011276 45 H 6.334671 6.772632 8.533177 6.911543 4.843303 46 H 4.540589 5.304127 6.188352 4.506050 3.702658 47 H 8.272259 8.666151 10.353220 8.624344 6.853511 48 H 7.012702 7.594273 8.542609 6.864623 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619217 6.743744 0.000000 19 C 1.380356 2.780336 7.973493 0.000000 20 C 2.749484 1.388180 8.081504 2.420999 0.000000 21 C 3.411191 4.181963 6.837487 4.138592 4.803803 22 C 6.632005 7.218705 1.368586 7.986008 8.492540 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888509 7.715629 1.466494 9.231796 9.083903 25 C 4.525961 4.134928 7.348155 5.119648 4.765483 26 C 9.090189 9.062555 2.502833 10.451132 10.430093 27 C 8.093187 7.501546 2.474533 9.380403 8.865637 28 C 10.282687 10.052189 3.768504 11.633543 11.429612 29 C 9.409123 8.664367 3.750664 10.677798 10.015455 30 C 10.430346 9.878540 4.258801 11.741208 11.246262 31 C 11.773295 11.093277 5.685438 13.068107 12.448822 32 H 2.762545 3.831381 4.305309 3.980933 4.797672 33 H 4.117856 4.453414 3.632038 5.440120 5.703949 34 H 2.948167 4.200642 4.652257 4.234416 5.202572 35 H 4.557080 3.782183 4.045579 5.572174 4.940098 36 H 3.380210 2.937131 5.318559 4.155158 3.786873 37 H 4.559448 4.569074 4.300684 5.512995 5.517435 38 H 3.949047 2.841755 4.896188 4.994365 4.150329 39 H 3.343374 1.079620 6.517733 3.859914 2.142392 40 H 2.146495 3.859172 8.638276 1.078888 3.402966 41 H 3.828963 2.159402 8.837535 3.391557 1.079594 42 H 3.353969 4.695487 7.066793 4.018127 5.210592 43 H 7.544369 8.250335 2.210335 8.890066 9.512599 44 H 5.393436 4.647773 8.085990 5.858484 5.159871 45 H 9.205897 9.448165 2.733119 10.573895 10.793905 46 H 7.340240 6.554603 2.660499 8.578743 7.902910 47 H 11.206776 11.074421 4.640828 12.568409 12.452204 48 H 9.752114 8.752595 4.615231 10.962327 10.065364 21 22 23 24 25 21 C 0.000000 22 C 6.794855 0.000000 23 C 4.761395 8.801250 0.000000 24 C 7.897751 2.531738 9.738491 0.000000 25 C 2.087250 7.657517 5.201907 8.123945 0.000000 26 C 8.912033 3.017550 11.033365 1.399133 9.211110 27 C 8.144871 3.765027 9.693225 1.398743 8.035650 28 C 9.995922 4.397302 12.130001 2.417581 10.092665 29 C 9.316045 4.943855 10.919519 2.418359 9.028082 30 C 10.183270 5.202022 12.082844 2.792499 10.012898 31 C 11.438770 6.605201 13.347846 4.219155 11.126546 32 H 4.767294 4.221141 4.829878 5.677536 5.908266 33 H 3.238137 3.781270 6.088228 4.663603 3.880106 34 H 2.642261 4.407049 5.187304 5.938899 4.126774 35 H 6.316352 4.846942 5.700848 4.826867 6.494391 36 H 5.972324 5.788621 4.296141 6.344578 6.424865 37 H 6.863766 4.692656 5.909353 5.329424 7.510091 38 H 3.744354 5.590720 5.039704 5.600781 3.221236 39 H 4.667692 7.183081 3.362910 7.319400 4.212408 40 H 4.590468 8.503289 2.156440 9.960132 5.817964 41 H 5.634732 9.354095 2.137071 9.741052 5.273031 42 H 1.077113 6.822935 4.896178 8.239804 3.143659 43 H 7.510841 1.076284 9.768630 2.937796 8.441413 44 H 3.128142 8.504650 5.726856 8.733900 1.077067 45 H 8.999057 2.718873 11.276374 2.156665 9.516260 46 H 7.570020 4.027604 8.793643 2.139527 7.359042 47 H 10.825996 5.055029 13.115506 3.397024 10.980408 48 H 9.690988 5.882260 11.071097 3.398115 9.190977 26 27 28 29 30 26 C 0.000000 27 C 2.409107 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446643 1.426657 32 H 6.798887 6.118556 8.060098 7.492985 8.367612 33 H 5.703038 5.019601 6.813390 6.250756 7.054016 34 H 6.926571 6.458928 8.164625 7.770935 8.541779 35 H 6.179485 4.575998 7.105039 5.757862 6.928358 36 H 7.654752 6.269169 8.695747 7.498858 8.631319 37 H 6.517846 5.458033 7.591128 6.698822 7.673537 38 H 6.893543 5.307903 7.760129 6.386411 7.542544 39 H 8.694929 6.927780 9.576779 7.998596 9.270927 40 H 11.122734 10.214133 12.353513 11.538816 12.548573 41 H 11.112800 9.389701 12.037529 10.459812 11.744339 42 H 9.189168 8.640754 10.351871 9.866968 10.664755 43 H 2.907818 4.307816 4.240811 5.305469 5.281128 44 H 9.823849 8.506265 10.604115 9.391126 10.408781 45 H 1.080614 3.394026 2.125300 3.863584 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372390 3.318446 0.000000 34 H 9.911855 2.561014 1.772582 0.000000 35 H 8.163805 3.051389 4.246991 4.686943 0.000000 36 H 9.900554 2.502254 4.720187 4.512599 1.770709 37 H 8.970831 2.478024 4.895068 4.821553 1.768282 38 H 8.715579 4.021781 2.545520 3.482430 3.454949 39 H 10.417545 4.279219 4.488035 4.651782 3.449032 40 H 13.901903 4.516219 6.118421 4.701564 6.455070 41 H 12.882418 5.766751 6.551515 6.203974 5.486524 42 H 11.966194 4.685983 3.630047 2.540457 6.708436 43 H 6.613987 5.154435 4.596487 5.166906 5.905073 44 H 11.435240 6.842522 4.767329 5.174756 7.103104 45 H 4.570223 6.834379 5.857727 6.893437 6.666070 46 H 4.584427 5.546681 4.583421 6.002967 3.685508 47 H 2.667837 8.937480 7.673698 8.976868 8.132726 48 H 2.667356 8.015640 6.771192 8.334086 5.953149 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935822 4.793014 0.000000 39 H 3.063016 4.609917 2.380269 0.000000 40 H 4.976343 6.180871 5.966167 4.938722 0.000000 41 H 4.437155 6.202116 4.704954 2.493162 4.286208 42 H 6.206785 6.988928 4.556948 5.337472 4.234663 43 H 6.830253 5.665620 6.565833 8.234527 9.341560 44 H 7.102225 8.264601 3.738049 4.568017 6.585548 45 H 7.990456 6.771021 7.381302 9.192134 11.158469 46 H 5.410907 4.801485 4.454209 5.926751 9.462293 47 H 9.691126 8.522474 8.767273 10.625001 13.251751 48 H 7.718603 7.074489 6.512878 7.983326 11.879009 41 42 43 44 45 41 H 0.000000 42 H 6.127761 0.000000 43 H 10.392975 7.469430 0.000000 44 H 5.467082 4.156406 9.292239 0.000000 45 H 11.550015 9.156984 2.243609 10.206065 0.000000 46 H 8.379820 8.124978 4.776835 7.802318 4.282164 47 H 13.082069 11.137139 4.688178 11.499413 2.448148 48 H 10.403706 10.326812 6.323737 9.446166 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901102 0.0620182 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3308823392 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2910668644 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.chk" B after Tr= 0.000000 -0.000003 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 6. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 2219 2028. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 6. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1457 486. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000589 -0.000003096 -0.000001943 2 9 0.000000449 -0.000003364 -0.000000741 3 9 -0.000000005 0.000000036 -0.000000607 4 8 -0.000000323 0.000001615 0.000000546 5 7 -0.000000832 -0.000002025 0.000002769 6 7 0.000000277 0.000000185 -0.000001368 7 7 -0.000000729 0.000000083 0.000004221 8 7 -0.000000849 -0.000002112 0.000004969 9 7 -0.000000466 0.000004659 0.000000419 10 6 -0.000000052 -0.000000386 0.000000170 11 6 0.000000503 -0.000000667 -0.000001908 12 6 -0.000000134 -0.000001970 0.000001311 13 6 0.000000135 -0.000000165 -0.000000046 14 6 0.000000571 0.000001089 -0.000002995 15 6 0.000000564 -0.000001129 -0.000001778 16 6 0.000000377 -0.000001575 -0.000000682 17 6 -0.000000131 0.000001421 0.000000144 18 6 0.000000443 -0.000000572 -0.000001352 19 6 -0.000000030 -0.000001701 -0.000000886 20 6 -0.000000094 0.000001529 -0.000000001 21 6 -0.000000278 -0.000002770 0.000003818 22 6 0.000000457 -0.000002657 -0.000001719 23 6 0.000000313 -0.000000043 -0.000000138 24 6 0.000000021 0.000000458 -0.000001075 25 6 -0.000001219 -0.000000610 0.000004920 26 6 0.000000205 -0.000000207 -0.000001088 27 6 -0.000000075 0.000002285 -0.000000364 28 6 0.000000049 0.000000865 -0.000000801 29 6 -0.000000113 0.000003434 -0.000000202 30 6 -0.000000111 0.000002617 -0.000000176 31 6 -0.000000126 0.000004078 -0.000000019 32 1 0.000000601 -0.000001839 -0.000002305 33 1 -0.000000232 -0.000001625 0.000001601 34 1 0.000000031 -0.000003170 0.000000832 35 1 0.000000383 0.000002199 -0.000002577 36 1 0.000000558 0.000001318 -0.000003214 37 1 0.000000910 0.000000705 -0.000004432 38 1 -0.000000437 0.000001416 0.000001871 39 1 -0.000000260 0.000002609 0.000000442 40 1 0.000000479 -0.000002878 -0.000000999 41 1 -0.000000238 0.000002784 0.000000262 42 1 -0.000000433 -0.000004213 0.000003067 43 1 0.000000575 -0.000003437 -0.000001676 44 1 -0.000001387 0.000000468 0.000006225 45 1 0.000000383 -0.000001665 -0.000001297 46 1 -0.000000111 0.000002869 -0.000000572 47 1 0.000000133 0.000000302 -0.000000716 48 1 -0.000000340 0.000004852 0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006225 RMS 0.000001820 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 0.000000061 Search for a local minimum. Step number 216 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= 1.00D-11 DEPred=-2.46D-11 R=-4.06D-01 Trust test=-4.06D-01 RLast= 1.66D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-5.31885444D-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= 1.41320465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003976 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 -0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 -0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 -0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 -0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 -0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 -0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 -0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 -0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 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 0.000266 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.809923D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747130 -1.563769 2.599357 2 9 0 -3.557641 -0.956612 1.729434 3 9 0 -6.923129 -0.957280 -1.513400 4 8 0 -0.782902 0.324082 -1.209763 5 7 0 -2.191443 1.985876 0.816333 6 7 0 1.565466 -1.040962 0.233174 7 7 0 -1.983723 2.729469 -0.291374 8 7 0 -3.807498 3.454276 0.812045 9 7 0 8.668226 0.759171 -1.745509 10 6 0 -1.504157 -0.181156 -0.113049 11 6 0 -0.862871 -1.542497 0.272664 12 6 0 -1.381598 0.814057 1.060319 13 6 0 -2.968660 -0.393866 -0.487142 14 6 0 -0.774670 -2.470219 -0.935754 15 6 0 0.493708 -1.360424 0.886717 16 6 0 -3.929639 -0.773778 0.442633 17 6 0 -3.407233 -0.212317 -1.795936 18 6 0 2.658687 -0.932243 1.061402 19 6 0 -5.260512 -0.969852 0.133253 20 6 0 -4.733910 -0.398512 -2.159670 21 6 0 -3.287262 2.421199 1.450453 22 6 0 2.399403 -1.179313 2.382295 23 6 0 -5.637024 -0.774500 -1.183371 24 6 0 3.956220 -0.572928 0.480106 25 6 0 -2.977914 3.597056 -0.246096 26 6 0 5.120897 -0.526550 1.254023 27 6 0 4.038265 -0.268015 -0.882530 28 6 0 6.333168 -0.183618 0.688075 29 6 0 5.245818 0.075530 -1.460228 30 6 0 6.401972 0.119887 -0.675901 31 6 0 7.652156 0.472732 -1.265723 32 1 0 -1.515928 -1.984384 1.025806 33 1 0 -0.339405 1.116159 1.146252 34 1 0 -1.705984 0.376736 1.999345 35 1 0 -0.102080 -2.047197 -1.677537 36 1 0 -1.756508 -2.606825 -1.385823 37 1 0 -0.393718 -3.443809 -0.632911 38 1 0 -1.027707 1.259994 -1.300217 39 1 0 -2.679606 0.076284 -2.539473 40 1 0 -5.971672 -1.260262 0.890823 41 1 0 -5.066797 -0.256802 -3.176836 42 1 0 -3.654540 1.967373 2.355617 43 1 0 3.074141 -1.158211 3.220550 44 1 0 -3.100047 4.356490 -1.000031 45 1 0 5.085401 -0.764435 2.307530 46 1 0 3.139016 -0.303890 -1.478815 47 1 0 7.227490 -0.151441 1.293070 48 1 0 5.300214 0.310113 -2.513404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433560 0.000000 3 F 8.724418 4.673594 0.000000 4 O 4.518227 4.240075 6.279847 0.000000 5 N 4.941090 3.370236 6.039759 2.974998 0.000000 6 N 2.557699 5.337802 8.666820 3.075751 4.859649 7 N 5.851989 4.488661 6.283566 2.841003 1.350219 8 N 7.008559 4.512202 5.880195 4.799376 2.183541 9 N 9.328326 12.825403 15.687270 9.476294 11.224983 10 C 3.786431 2.865811 5.650541 1.406505 2.456042 11 C 2.829498 3.118850 6.345016 2.384974 3.809212 12 C 3.543188 2.884119 6.361622 2.398289 1.445178 13 C 4.970136 2.361524 4.124132 2.411467 2.822462 14 C 3.954054 4.139947 6.358160 2.807715 4.993380 15 C 1.743190 4.157724 7.805931 2.976998 4.291004 16 C 5.210347 1.351913 3.580603 3.719902 3.282784 17 C 6.197076 3.606222 3.605042 2.741977 3.624107 18 C 2.533413 6.252168 9.921766 4.310578 5.665619 19 C 6.521209 2.334039 2.340068 4.850459 4.315335 20 C 7.351732 4.101246 2.350015 4.127339 4.583235 21 C 5.785868 3.400079 5.780837 4.212656 1.338817 22 C 1.710243 5.996849 10.106204 5.028931 5.791936 23 C 7.462533 3.583495 1.340296 4.976955 4.846703 24 C 3.971303 7.626673 11.067160 5.110730 6.667404 25 C 6.971849 4.997469 6.157334 4.056981 2.084033 26 C 4.692078 8.702184 12.365385 6.453578 7.744300 27 C 4.963274 8.061905 11.001147 4.868399 6.839256 28 C 6.063138 9.975473 13.460106 7.382276 8.797281 29 C 6.277399 9.420199 12.212813 6.039038 8.009057 30 C 6.748278 10.302348 13.394776 7.207573 8.919386 31 C 8.171020 11.690746 14.647363 8.436554 10.174527 32 H 2.788263 2.391652 6.061381 3.296075 4.032762 33 H 3.236369 3.872147 7.397183 2.524853 2.072510 34 H 3.184861 2.297673 6.429431 3.339645 2.055364 35 H 4.387104 4.973704 6.909528 2.511035 5.181747 36 H 4.820563 3.958802 5.425058 3.093399 5.111904 37 H 3.909430 4.666609 7.042109 3.831608 5.900306 38 H 5.131312 4.526886 6.302203 0.971618 2.522096 39 H 6.390608 4.478994 4.486488 2.329596 3.891823 40 H 6.939272 2.573522 2.603335 5.817727 4.983282 41 H 8.299055 5.180616 2.589143 4.749585 5.407649 42 H 5.648281 2.991853 5.848638 4.864016 2.123768 43 H 2.442404 6.800338 11.063275 6.058188 6.587254 44 H 7.925013 5.990695 6.566252 4.655476 3.121626 45 H 4.420939 8.664486 12.603234 6.927713 7.920880 46 H 4.892842 7.454135 10.083397 3.980977 6.238952 47 H 6.759891 10.823944 14.448726 8.405752 9.670145 48 H 7.098052 9.902922 12.329493 6.221251 8.367810 6 7 8 9 10 6 N 0.000000 7 N 5.204617 0.000000 8 N 7.029295 2.251451 0.000000 9 N 7.589787 10.929803 13.017233 0.000000 10 C 3.206512 2.955253 4.401993 10.345362 0.000000 11 C 2.479903 4.452430 5.824903 10.010620 1.553470 12 C 3.579169 2.420420 3.594077 10.434302 1.543458 13 C 4.636366 3.280800 4.147257 11.761382 1.526421 14 C 2.980840 5.377154 6.881314 10.012639 2.539449 15 C 1.295314 4.924711 6.456569 8.845566 2.526196 16 C 5.505583 4.074076 4.245919 12.878047 2.557919 17 C 5.434305 3.597804 4.517265 12.114579 2.540626 18 C 1.375832 6.065485 7.817626 6.845012 4.390073 19 C 6.827079 4.960103 4.705839 14.160826 3.846155 20 C 6.769090 4.564901 4.953111 13.458417 3.829779 21 C 6.084183 2.197318 1.321159 12.486400 3.520831 22 C 2.309396 6.452819 7.903256 7.752072 4.739287 23 C 7.345302 5.140045 5.021096 14.398206 4.310248 24 C 2.448619 6.839878 8.752363 5.378741 5.506453 25 C 6.510239 1.320293 1.352130 12.080331 4.057653 26 C 3.734682 7.966526 9.785630 4.820146 6.773443 27 C 2.820812 6.752682 8.847770 4.820413 5.596256 28 C 4.865486 8.866571 10.774170 3.501953 7.878164 29 C 4.202280 7.789472 9.926816 3.501660 6.887884 30 C 5.056261 8.790771 10.842758 2.586243 7.931853 31 C 6.448702 9.944465 12.022079 1.159586 9.251719 32 H 3.318629 4.916727 5.905592 10.905240 2.132783 33 H 3.019174 2.715386 4.195969 9.467161 2.150700 34 H 3.978895 3.295434 3.911176 11.036050 2.194125 35 H 2.728376 5.317759 7.084797 9.208615 2.809902 36 H 4.013551 5.452107 6.765658 10.960583 2.750910 37 H 3.219034 6.383896 7.831052 10.050957 3.485432 38 H 3.790808 2.022644 4.123562 9.719064 1.926988 39 H 5.191960 3.546490 4.890363 11.396052 2.708411 40 H 7.568952 5.763617 5.188134 15.011827 4.704351 41 H 7.498666 5.171948 5.591879 13.846723 4.699459 42 H 6.387746 3.221642 2.148695 13.043372 3.915947 43 H 3.348770 7.282146 8.627449 7.722168 5.747028 44 H 7.240185 2.096561 2.144317 12.328369 4.891199 45 H 4.095041 8.302661 9.955785 5.620065 7.044267 46 H 2.439312 6.070728 8.223497 5.636788 4.841429 47 H 5.828648 9.780417 11.619102 3.483948 8.844190 48 H 4.828813 7.990396 10.192879 3.483507 7.232047 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053864 0.000000 15 C 1.500173 2.876678 3.848339 2.482303 0.000000 16 C 3.166210 3.065171 1.390071 3.838188 4.484124 17 C 3.538680 3.648950 1.392209 3.573292 4.871562 18 C 3.660040 4.401531 5.861304 4.259337 2.213818 19 C 4.436958 4.368953 2.443202 4.849397 5.816468 20 C 4.712737 4.803816 2.431764 4.633089 6.126478 21 C 4.793301 2.523224 3.432255 5.994419 5.377192 22 C 3.901908 4.474049 6.137321 4.769762 2.429245 23 C 5.049990 5.066193 2.783843 5.155508 6.497265 24 C 4.920034 5.545509 6.994398 5.290151 3.574139 25 C 5.581892 3.464106 3.998206 6.491667 6.157275 26 C 6.148228 6.642078 8.275881 6.582606 4.716052 27 C 5.194219 5.858367 7.019200 5.293098 4.109437 28 C 7.334992 7.787910 9.378132 7.641121 5.960170 29 C 6.552634 7.128901 8.285221 6.557606 5.491144 30 C 7.512739 8.005017 9.386603 7.634158 6.288138 31 C 8.884452 9.334650 10.684518 8.932035 7.696547 32 H 1.090399 2.801876 2.632336 2.152491 2.108864 33 H 2.847037 1.088493 3.444000 4.169689 2.625813 34 H 2.715828 1.085470 2.893234 4.193722 3.015677 35 H 2.153325 4.161706 3.516792 1.086999 2.720665 36 H 2.163783 4.222156 2.678456 1.088682 3.432408 37 H 2.157582 4.687468 3.994212 1.088447 2.727139 38 H 3.217931 2.428215 2.676499 3.756507 3.736839 39 H 3.718749 3.897132 2.125242 3.561653 4.885983 40 H 5.153797 5.039872 3.415773 5.639965 6.466157 41 H 5.587938 5.716722 3.414003 5.323910 6.974931 42 H 4.944825 2.859055 3.758612 6.230489 5.517233 43 H 4.933333 5.330108 7.130684 5.814600 3.485154 44 H 6.436051 4.443753 4.779770 7.212174 7.011276 45 H 6.334667 6.772684 8.533195 6.911515 4.843301 46 H 4.540587 5.304052 6.188314 4.506089 3.702656 47 H 8.272255 8.666185 10.353232 8.624324 6.853508 48 H 7.012699 7.594213 8.542576 6.864651 6.119968 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619217 6.743742 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749483 1.388180 8.081502 2.420999 0.000000 21 C 3.411192 4.181966 6.837488 4.138593 4.803805 22 C 6.632008 7.218706 1.368586 7.986011 8.492541 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888505 7.715623 1.466493 9.231793 9.083897 25 C 4.525961 4.134930 7.348155 5.119649 4.765486 26 C 9.090198 9.062560 2.502832 10.451139 10.430097 27 C 8.093167 7.501523 2.474532 9.380386 8.865617 28 C 10.282692 10.052191 3.768504 11.633547 11.429613 29 C 9.409103 8.664343 3.750663 10.677780 10.015433 30 C 10.430338 9.878529 4.258800 11.741200 11.246251 31 C 11.773286 11.093264 5.685437 13.068098 12.448809 32 H 2.762546 3.831382 4.305308 3.980934 4.797672 33 H 4.117854 4.453413 3.632039 5.440119 5.703948 34 H 2.948166 4.200642 4.652259 4.234415 5.202572 35 H 4.557074 3.782173 4.045584 5.572168 4.940087 36 H 3.380209 2.937133 5.318560 4.155155 3.786873 37 H 4.559452 4.569074 4.300679 5.512999 5.517436 38 H 3.949047 2.841757 4.896187 4.994366 4.150331 39 H 3.343374 1.079620 6.517730 3.859915 2.142392 40 H 2.146494 3.859172 8.638275 1.078888 3.402966 41 H 3.828962 2.159402 8.837533 3.391557 1.079593 42 H 3.353968 4.695488 7.066796 4.018126 5.210592 43 H 7.544372 8.250336 2.210335 8.890068 9.512600 44 H 5.393436 4.647776 8.085989 5.858486 5.159875 45 H 9.205916 9.448180 2.733118 10.573911 10.793917 46 H 7.340208 6.554566 2.660497 8.578715 7.902878 47 H 11.206787 11.074430 4.640827 12.568419 12.452210 48 H 9.752085 8.752561 4.615230 10.962300 10.065332 21 22 23 24 25 21 C 0.000000 22 C 6.794863 0.000000 23 C 4.761397 8.801251 0.000000 24 C 7.897746 2.531739 9.738487 0.000000 25 C 2.087251 7.657524 5.201909 8.123937 0.000000 26 C 8.912067 3.017553 11.033370 1.399133 9.211147 27 C 8.144815 3.765025 9.693206 1.398743 8.035583 28 C 9.995947 4.397305 12.130002 2.417581 10.092692 29 C 9.315990 4.943854 10.919499 2.418359 9.028014 30 C 10.183254 5.202022 12.082834 2.792499 10.012877 31 C 11.438750 6.605202 13.347835 4.219155 11.126520 32 H 4.767295 4.221140 4.829878 5.677534 5.908267 33 H 3.238136 3.781278 6.088227 4.663599 3.880105 34 H 2.642262 4.407056 5.187303 5.938897 4.126776 35 H 6.316349 4.846945 5.700839 4.826872 6.494385 36 H 5.972327 5.788618 4.296139 6.344579 6.424870 37 H 6.863768 4.692647 5.909355 5.329420 7.510092 38 H 3.744352 5.590723 5.039705 5.600774 3.221233 39 H 4.667695 7.183082 3.362910 7.319393 4.212411 40 H 4.590468 8.503290 2.156441 9.960128 5.817965 41 H 5.634735 9.354096 2.137071 9.741047 5.273035 42 H 1.077113 6.822945 4.896177 8.239802 3.143660 43 H 7.510849 1.076284 9.768631 2.937797 8.441420 44 H 3.128142 8.504657 5.726860 8.733891 1.077067 45 H 8.999129 2.718878 11.276387 2.156665 9.516337 46 H 7.569925 4.027600 8.793614 2.139527 7.358928 47 H 10.826045 5.055032 13.115513 3.397024 10.980461 48 H 9.690902 5.882258 11.071068 3.398115 9.190869 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798883 6.118556 8.060095 7.492985 8.367610 33 H 5.703070 5.019551 6.813412 6.250709 7.054003 34 H 6.926596 6.458893 8.164642 7.770902 8.541771 35 H 6.179475 4.576023 7.105031 5.757883 6.928363 36 H 7.654739 6.269189 8.695737 7.498876 8.631323 37 H 6.517814 5.458062 7.591103 6.698848 7.673537 38 H 6.893563 5.307856 7.760141 6.386366 7.542528 39 H 8.694934 6.927755 9.576780 7.998570 9.270915 40 H 11.122740 10.214116 12.353516 11.538798 12.548565 41 H 11.112803 9.389681 12.037529 10.459790 11.744327 42 H 9.189204 8.640706 10.351897 9.866920 10.664743 43 H 2.907823 4.307813 4.240816 5.305467 5.281129 44 H 9.823887 8.506194 10.604142 9.391052 10.408757 45 H 1.080614 3.394026 2.125301 3.863583 3.378793 46 H 3.383169 1.079579 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764338 0.000000 33 H 8.372376 3.318445 0.000000 34 H 9.911845 2.561013 1.772583 0.000000 35 H 8.163812 3.051389 4.246991 4.686941 0.000000 36 H 9.900558 2.502252 4.720190 4.512599 1.770709 37 H 8.970832 2.478027 4.895066 4.821553 1.768282 38 H 8.715560 4.021782 2.545517 3.482429 3.454948 39 H 10.417530 4.279219 4.488034 4.651783 3.449021 40 H 13.901894 4.516218 6.118419 4.701562 6.455064 41 H 12.882404 5.766751 6.551515 6.203974 5.486513 42 H 11.966179 4.685984 3.630048 2.540459 6.708433 43 H 6.613989 5.154434 4.596495 5.166913 5.905077 44 H 11.435210 6.842524 4.767328 5.174757 7.103100 45 H 4.570224 6.834372 5.857792 6.893486 6.666049 46 H 4.584428 5.546683 4.583332 6.002905 3.685556 47 H 2.667837 8.937475 7.673739 8.976900 8.132711 48 H 2.667356 8.015642 6.771122 8.334035 5.953181 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935831 4.793016 0.000000 39 H 3.063020 4.609915 2.380273 0.000000 40 H 4.976339 6.180875 5.966166 4.938723 0.000000 41 H 4.437156 6.202116 4.704957 2.493162 4.286208 42 H 6.206785 6.988931 4.556946 5.337473 4.234661 43 H 6.830250 5.665612 6.565835 8.234528 9.341561 44 H 7.102231 8.264602 3.738047 4.568021 6.585550 45 H 7.990430 6.770966 7.381344 9.192148 11.158484 46 H 5.410944 4.801547 4.454123 5.926711 9.462266 47 H 9.691109 8.522435 8.767300 10.625008 13.251761 48 H 7.718632 7.074534 6.512808 7.983287 11.878983 41 42 43 44 45 41 H 0.000000 42 H 6.127761 0.000000 43 H 10.392976 7.469440 0.000000 44 H 5.467087 4.156406 9.292245 0.000000 45 H 11.550026 9.157055 2.243621 10.206144 0.000000 46 H 8.379789 8.124894 4.776830 7.802197 4.282163 47 H 13.082074 11.137188 4.688185 11.499468 2.448149 48 H 10.403674 10.326737 6.323733 9.446049 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901097 0.0620183 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3313956494 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2915801698 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2027. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 3306 2786. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2027. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2430 944. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000671 -0.000003403 -0.000002013 2 9 0.000000344 -0.000003268 -0.000000940 3 9 0.000000209 0.000000054 -0.000000463 4 8 -0.000000118 0.000001137 0.000000706 5 7 -0.000000444 -0.000001465 0.000003382 6 7 0.000000239 0.000000080 -0.000001376 7 7 -0.000000762 -0.000000336 0.000003461 8 7 -0.000000858 -0.000002456 0.000005258 9 7 -0.000000470 0.000004835 0.000000401 10 6 0.000000114 -0.000000198 -0.000000164 11 6 0.000000386 -0.000000622 -0.000001808 12 6 -0.000000137 -0.000001776 0.000001361 13 6 -0.000000067 -0.000000223 -0.000000170 14 6 0.000000612 0.000000986 -0.000003181 15 6 0.000000487 -0.000000934 -0.000001751 16 6 0.000000122 -0.000001843 -0.000000365 17 6 -0.000000143 0.000001424 0.000000108 18 6 0.000000110 -0.000000776 -0.000001477 19 6 0.000000540 -0.000001660 -0.000000482 20 6 -0.000000067 0.000001543 0.000000020 21 6 -0.000001005 -0.000002793 0.000003504 22 6 0.000000579 -0.000002348 -0.000001530 23 6 -0.000000168 -0.000000020 -0.000000666 24 6 0.000000379 0.000000517 -0.000000903 25 6 -0.000001069 -0.000000341 0.000005443 26 6 0.000000174 -0.000000251 -0.000000901 27 6 -0.000000007 0.000002310 -0.000000761 28 6 0.000000070 0.000000847 -0.000000338 29 6 -0.000000431 0.000003377 -0.000000367 30 6 -0.000000292 0.000002758 -0.000000361 31 6 0.000000086 0.000003787 -0.000000059 32 1 0.000000626 -0.000001768 -0.000002428 33 1 -0.000000221 -0.000001614 0.000001684 34 1 0.000000042 -0.000003134 0.000000758 35 1 0.000000411 0.000002191 -0.000002576 36 1 0.000000612 0.000001361 -0.000003154 37 1 0.000000875 0.000000751 -0.000004403 38 1 -0.000000564 0.000001462 0.000001934 39 1 -0.000000288 0.000002621 0.000000499 40 1 0.000000340 -0.000002898 -0.000001028 41 1 -0.000000233 0.000002790 0.000000224 42 1 -0.000000263 -0.000004121 0.000002971 43 1 0.000000599 -0.000003422 -0.000001676 44 1 -0.000001300 0.000000413 0.000006185 45 1 0.000000408 -0.000001575 -0.000001408 46 1 -0.000000015 0.000002815 -0.000000519 47 1 0.000000194 0.000000368 -0.000000681 48 1 -0.000000306 0.000004817 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006185 RMS 0.000001820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000355 RMS 0.000000087 Search for a local minimum. Step number 217 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= 5.00D-12 DEPred=-1.81D-11 R=-2.76D-01 Trust test=-2.76D-01 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-1.28563718D-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: 0.31181 0.68819 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002775 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 -0.00000 0.00000 -0.00000 3.29415 R2 3.23189 0.00000 -0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 -0.00000 0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 -0.00000 0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 -0.00000 0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 -0.00000 0.00000 1.83609 R7 2.55154 0.00000 -0.00000 0.00000 -0.00000 2.55154 R8 2.73099 0.00000 -0.00000 0.00000 -0.00000 2.73099 R9 2.53000 0.00000 0.00000 -0.00000 0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 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3.13968 -0.00000 -0.00000 0.00000 -0.00000 3.13968 D98 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D99 -0.00204 0.00000 -0.00000 0.00000 -0.00000 -0.00204 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13968 0.00000 -0.00000 -0.00000 -0.00000 -3.13968 D102 0.00714 -0.00000 -0.00000 -0.00000 -0.00001 0.00713 D103 0.00222 0.00000 -0.00000 -0.00000 -0.00000 0.00222 D104 -3.13415 -0.00000 -0.00000 -0.00000 -0.00001 -3.13416 D105 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D106 0.00050 -0.00000 0.00000 0.00000 0.00000 0.00050 D107 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D108 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D109 -0.00167 -0.00000 0.00000 0.00000 0.00000 -0.00167 D110 -3.14043 -0.00000 -0.00000 0.00000 -0.00000 -3.14043 D111 3.13478 -0.00000 0.00000 0.00000 0.00000 3.13478 D112 -0.00398 0.00000 0.00000 -0.00000 0.00000 -0.00398 D113 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D114 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D115 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D118 -3.13993 0.00000 -0.00000 0.00000 -0.00000 -3.13993 D119 3.13902 0.00000 0.00000 0.00000 0.00000 3.13903 D120 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D121 0.00057 0.00000 -0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 0.00000 0.00000 -0.00000 0.00000 3.14076 D123 3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 0.00000 -0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.066449D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747129 -1.563772 2.599349 2 9 0 -3.557640 -0.956622 1.729431 3 9 0 -6.923132 -0.957275 -1.513399 4 8 0 -0.782904 0.324090 -1.209763 5 7 0 -2.191445 1.985874 0.816344 6 7 0 1.565467 -1.040962 0.233167 7 7 0 -1.983729 2.729472 -0.291360 8 7 0 -3.807503 3.454270 0.812065 9 7 0 8.668235 0.759155 -1.745505 10 6 0 -1.504158 -0.181153 -0.113050 11 6 0 -0.862871 -1.542495 0.272655 12 6 0 -1.381599 0.814054 1.060323 13 6 0 -2.968662 -0.393863 -0.487143 14 6 0 -0.774669 -2.470211 -0.935768 15 6 0 0.493708 -1.360424 0.886709 16 6 0 -3.929640 -0.773782 0.442631 17 6 0 -3.407236 -0.212307 -1.795936 18 6 0 2.658687 -0.932242 1.061397 19 6 0 -5.260512 -0.969855 0.133251 20 6 0 -4.733913 -0.398500 -2.159669 21 6 0 -3.287265 2.421190 1.450467 22 6 0 2.399402 -1.179312 2.382289 23 6 0 -5.637026 -0.774495 -1.183372 24 6 0 3.956221 -0.572928 0.480103 25 6 0 -2.977921 3.597058 -0.246075 26 6 0 5.120889 -0.526500 1.254033 27 6 0 4.038280 -0.268067 -0.882545 28 6 0 6.333161 -0.183573 0.688087 29 6 0 5.245835 0.075473 -1.460241 30 6 0 6.401978 0.119878 -0.675901 31 6 0 7.652165 0.472719 -1.265721 32 1 0 -1.515927 -1.984388 1.025795 33 1 0 -0.339407 1.116156 1.146257 34 1 0 -1.705983 0.376728 1.999347 35 1 0 -0.102077 -2.047186 -1.677548 36 1 0 -1.756506 -2.606813 -1.385840 37 1 0 -0.393718 -3.443803 -0.632930 38 1 0 -1.027711 1.260002 -1.300212 39 1 0 -2.679611 0.076300 -2.539472 40 1 0 -5.971671 -1.260270 0.890820 41 1 0 -5.066802 -0.256784 -3.176834 42 1 0 -3.654541 1.967360 2.355629 43 1 0 3.074139 -1.158214 3.220545 44 1 0 -3.100056 4.356494 -1.000007 45 1 0 5.085383 -0.764340 2.307550 46 1 0 3.139040 -0.303979 -1.478839 47 1 0 7.227474 -0.151357 1.293092 48 1 0 5.300240 0.310014 -2.513425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433556 0.000000 3 F 8.724416 4.673594 0.000000 4 O 4.518225 4.240076 6.279848 0.000000 5 N 4.941084 3.370237 6.039759 2.975000 0.000000 6 N 2.557699 5.337803 8.666822 3.075754 4.859652 7 N 5.851984 4.488661 6.283564 2.841004 1.350219 8 N 7.008552 4.512201 5.880192 4.799377 2.183541 9 N 9.328327 12.825408 15.687279 9.476304 11.224998 10 C 3.786428 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118850 6.345016 2.384973 3.809212 12 C 3.543182 2.884121 6.361622 2.398289 1.445177 13 C 4.970133 2.361524 4.124132 2.411467 2.822463 14 C 3.954056 4.139948 6.358162 2.807714 4.993380 15 C 1.743190 4.157723 7.805931 2.976998 4.291004 16 C 5.210343 1.351913 3.580603 3.719902 3.282786 17 C 6.197075 3.606222 3.605042 2.741977 3.624107 18 C 2.533413 6.252167 9.921767 4.310579 5.665619 19 C 6.521206 2.334039 2.340068 4.850459 4.315336 20 C 7.351730 4.101246 2.350015 4.127340 4.583235 21 C 5.785861 3.400079 5.780835 4.212656 1.338818 22 C 1.710243 5.996846 10.106202 5.028929 5.791931 23 C 7.462531 3.583495 1.340296 4.976956 4.846703 24 C 3.971303 7.626674 11.067163 5.110734 6.667408 25 C 6.971843 4.997469 6.157333 4.056983 2.084033 26 C 4.692077 8.702176 12.365382 6.453570 7.744277 27 C 4.963276 8.061918 11.001160 4.868422 6.839294 28 C 6.063137 9.975467 13.460106 7.382272 8.797265 29 C 6.277400 9.420212 12.212827 6.039060 8.009095 30 C 6.748278 10.302352 13.394783 7.207582 8.919398 31 C 8.171021 11.690751 14.647372 8.436564 10.174541 32 H 2.788263 2.391652 6.061380 3.296075 4.032762 33 H 3.236364 3.872148 7.397184 2.524854 2.072510 34 H 3.184854 2.297675 6.429431 3.339645 2.055364 35 H 4.387104 4.973706 6.909533 2.511035 5.181750 36 H 4.820565 3.958804 5.425059 3.093395 5.111904 37 H 3.909434 4.666607 7.042108 3.831608 5.900306 38 H 5.131309 4.526886 6.302203 0.971618 2.522098 39 H 6.390607 4.478994 4.486488 2.329597 3.891822 40 H 6.939270 2.573523 2.603335 5.817727 4.983283 41 H 8.299054 5.180616 2.589144 4.749585 5.407649 42 H 5.648273 2.991853 5.848638 4.864016 2.123768 43 H 2.442404 6.800334 11.063273 6.058187 6.587248 44 H 7.925007 5.990694 6.566249 4.655478 3.121625 45 H 4.420937 8.664469 12.603225 6.927695 7.920833 46 H 4.892845 7.454157 10.083416 3.981019 6.239019 47 H 6.759889 10.823933 14.448721 8.405742 9.670113 48 H 7.098053 9.902941 12.329513 6.221285 8.367869 6 7 8 9 10 6 N 0.000000 7 N 5.204622 0.000000 8 N 7.029299 2.251451 0.000000 9 N 7.589788 10.929823 13.017253 0.000000 10 C 3.206514 2.955253 4.401993 10.345370 0.000000 11 C 2.479903 4.452431 5.824903 10.010622 1.553470 12 C 3.579172 2.420420 3.594076 10.434312 1.543458 13 C 4.636368 3.280799 4.147256 11.761391 1.526422 14 C 2.980839 5.377154 6.881314 10.012638 2.539450 15 C 1.295314 4.924712 6.456569 8.845567 2.526196 16 C 5.505584 4.074076 4.245919 12.878055 2.557920 17 C 5.434308 3.597802 4.517264 12.114590 2.540626 18 C 1.375832 6.065487 7.817626 6.845012 4.390073 19 C 6.827081 4.960102 4.705838 14.160834 3.846155 20 C 6.769093 4.564899 4.953109 13.458428 3.829779 21 C 6.084186 2.197318 1.321159 12.486416 3.520831 22 C 2.309396 6.452815 7.903250 7.752071 4.739285 23 C 7.345304 5.140044 5.021094 14.398215 4.310249 24 C 2.448620 6.839884 8.752368 5.378741 5.506456 25 C 6.510244 1.320293 1.352130 12.080354 4.057653 26 C 3.734683 7.966504 9.785605 4.820146 6.773435 27 C 2.820812 6.752727 8.847814 4.820413 5.596275 28 C 4.865488 8.866556 10.774152 3.501954 7.878160 29 C 4.202281 7.789518 9.926862 3.501660 6.887901 30 C 5.056263 8.790787 10.842773 2.586243 7.931860 31 C 6.448704 9.944484 12.022098 1.159586 9.251726 32 H 3.318629 4.916727 5.905591 10.905241 2.132782 33 H 3.019178 2.715387 4.195969 9.467172 2.150700 34 H 3.978896 3.295434 3.911176 11.036058 2.194125 35 H 2.728373 5.317761 7.084799 9.208612 2.809904 36 H 4.013549 5.452105 6.765656 10.960581 2.750908 37 H 3.219033 6.383895 7.831051 10.050954 3.485432 38 H 3.790812 2.022646 4.123564 9.719079 1.926988 39 H 5.191964 3.546488 4.890361 11.396065 2.708411 40 H 7.568954 5.763616 5.188133 15.011834 4.704352 41 H 7.498669 5.171945 5.591876 13.846735 4.699460 42 H 6.387748 3.221642 2.148695 13.043384 3.915946 43 H 3.348770 7.282143 8.627444 7.722168 5.747026 44 H 7.240190 2.096561 2.144317 12.328394 4.891199 45 H 4.095044 8.302614 9.955730 5.620065 7.044250 46 H 2.439311 6.070806 8.223572 5.636788 4.841461 47 H 5.828651 9.780385 11.619065 3.483949 8.844181 48 H 4.828813 7.990467 10.192950 3.483507 7.232073 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053865 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166209 3.065171 1.390071 3.838189 4.484123 17 C 3.538681 3.648950 1.392209 3.573294 4.871563 18 C 3.660040 4.401530 5.861304 4.259337 2.213818 19 C 4.436958 4.368954 2.443201 4.849398 5.816468 20 C 4.712738 4.803816 2.431764 4.633091 6.126479 21 C 4.793301 2.523224 3.432254 5.994419 5.377192 22 C 3.901907 4.474044 6.137319 4.769764 2.429245 23 C 5.049990 5.066193 2.783843 5.155510 6.497265 24 C 4.920035 5.545512 6.994401 5.290151 3.574140 25 C 5.581892 3.464106 3.998206 6.491667 6.157275 26 C 6.148230 6.642060 8.275876 6.582616 4.716053 27 C 5.194221 5.858396 7.019216 5.293084 4.109438 28 C 7.334994 7.787898 9.378129 7.641130 5.960171 29 C 6.552636 7.128929 8.285237 6.557594 5.491145 30 C 7.512741 8.005025 9.386610 7.634157 6.288139 31 C 8.884454 9.334660 10.684527 8.932034 7.696549 32 H 1.090399 2.801877 2.632335 2.152491 2.108864 33 H 2.847038 1.088493 3.444001 4.169690 2.625813 34 H 2.715828 1.085470 2.893234 4.193722 3.015676 35 H 2.153325 4.161707 3.516795 1.086999 2.720664 36 H 2.163783 4.222155 2.678455 1.088682 3.432408 37 H 2.157582 4.687469 3.994211 1.088447 2.727140 38 H 3.217930 2.428216 2.676498 3.756506 3.736840 39 H 3.718749 3.897132 2.125242 3.561655 4.885984 40 H 5.153797 5.039873 3.415774 5.639966 6.466157 41 H 5.587939 5.716722 3.414003 5.323912 6.974932 42 H 4.944824 2.859055 3.758612 6.230489 5.517232 43 H 4.933333 5.330103 7.130682 5.814602 3.485154 44 H 6.436050 4.443752 4.779769 7.212174 7.011276 45 H 6.334670 6.772648 8.533182 6.911535 4.843302 46 H 4.540588 5.304104 6.188340 4.506062 3.702657 47 H 8.272258 8.666161 10.353224 8.624338 6.853510 48 H 7.012701 7.594255 8.542600 6.864632 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619217 6.743744 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081503 2.420999 0.000000 21 C 3.411191 4.181965 6.837487 4.138592 4.803804 22 C 6.632005 7.218705 1.368586 7.986008 8.492540 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888508 7.715628 1.466494 9.231795 9.083902 25 C 4.525961 4.134929 7.348156 5.119648 4.765484 26 C 9.090191 9.062557 2.502832 10.451134 10.430094 27 C 8.093181 7.501540 2.474532 9.380398 8.865632 28 C 10.282688 10.052191 3.768504 11.633544 11.429613 29 C 9.409117 8.664361 3.750664 10.677793 10.015449 30 C 10.430343 9.878538 4.258801 11.741206 11.246260 31 C 11.773293 11.093274 5.685438 13.068105 12.448819 32 H 2.762545 3.831381 4.305309 3.980933 4.797672 33 H 4.117855 4.453413 3.632038 5.440120 5.703948 34 H 2.948166 4.200642 4.652257 4.234415 5.202572 35 H 4.557077 3.782179 4.045582 5.572171 4.940093 36 H 3.380210 2.937133 5.318560 4.155157 3.786874 37 H 4.559450 4.569074 4.300681 5.512997 5.517436 38 H 3.949047 2.841756 4.896188 4.994366 4.150330 39 H 3.343374 1.079620 6.517732 3.859914 2.142392 40 H 2.146494 3.859172 8.638275 1.078888 3.402966 41 H 3.828962 2.159402 8.837535 3.391557 1.079593 42 H 3.353968 4.695487 7.066794 4.018127 5.210592 43 H 7.544369 8.250335 2.210335 8.890065 9.512599 44 H 5.393436 4.647774 8.085990 5.858485 5.159872 45 H 9.205902 9.448169 2.733119 10.573899 10.793908 46 H 7.340231 6.554592 2.660498 8.578735 7.902901 47 H 11.206779 11.074425 4.640827 12.568412 12.452206 48 H 9.752106 8.752586 4.615231 10.962320 10.065355 21 22 23 24 25 21 C 0.000000 22 C 6.794857 0.000000 23 C 4.761396 8.801250 0.000000 24 C 7.897749 2.531738 9.738490 0.000000 25 C 2.087250 7.657520 5.201907 8.123943 0.000000 26 C 8.912043 3.017551 11.033367 1.399133 9.211122 27 C 8.144854 3.765026 9.693220 1.398743 8.035630 28 C 9.995930 4.397303 12.130002 2.417581 10.092675 29 C 9.316029 4.943855 10.919513 2.418359 9.028063 30 C 10.183266 5.202022 12.082841 2.792499 10.012893 31 C 11.438765 6.605202 13.347844 4.219156 11.126540 32 H 4.767295 4.221140 4.829878 5.677535 5.908266 33 H 3.238136 3.781273 6.088227 4.663602 3.880106 34 H 2.642262 4.407050 5.187303 5.938898 4.126775 35 H 6.316350 4.846945 5.700844 4.826870 6.494388 36 H 5.972325 5.788620 4.296140 6.344579 6.424868 37 H 6.863767 4.692652 5.909355 5.329422 7.510092 38 H 3.744353 5.590721 5.039705 5.600780 3.221235 39 H 4.667694 7.183081 3.362910 7.319399 4.212409 40 H 4.590468 8.503288 2.156440 9.960130 5.817964 41 H 5.634733 9.354096 2.137071 9.741051 5.273032 42 H 1.077113 6.822937 4.896177 8.239804 3.143660 43 H 7.510843 1.076284 9.768629 2.937797 8.441415 44 H 3.128142 8.504652 5.726858 8.733898 1.077067 45 H 8.999079 2.718875 11.276378 2.156665 9.516284 46 H 7.569992 4.027602 8.793635 2.139527 7.359008 47 H 10.826011 5.055030 13.115508 3.397024 10.980426 48 H 9.690962 5.882259 11.071089 3.398115 9.190946 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798886 6.118555 8.060097 7.492985 8.367611 33 H 5.703048 5.019586 6.813397 6.250742 7.054012 34 H 6.926578 6.458917 8.164630 7.770925 8.541777 35 H 6.179483 4.576007 7.105038 5.757869 6.928361 36 H 7.654749 6.269176 8.695744 7.498864 8.631321 37 H 6.517835 5.458040 7.591119 6.698828 7.673536 38 H 6.893550 5.307890 7.760134 6.386399 7.542540 39 H 8.694932 6.927774 9.576781 7.998589 9.270925 40 H 11.122735 10.214128 12.353513 11.538810 12.548570 41 H 11.112802 9.389696 12.037530 10.459807 11.744337 42 H 9.189179 8.640740 10.351879 9.866954 10.664752 43 H 2.907820 4.307815 4.240813 5.305469 5.281129 44 H 9.823862 8.506245 10.604125 9.391105 10.408776 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372387 3.318446 0.000000 34 H 9.911852 2.561014 1.772582 0.000000 35 H 8.163809 3.051389 4.246991 4.686942 0.000000 36 H 9.900557 2.502253 4.720189 4.512599 1.770709 37 H 8.970830 2.478026 4.895067 4.821553 1.768282 38 H 8.715575 4.021781 2.545518 3.482429 3.454949 39 H 10.417542 4.279219 4.488034 4.651782 3.449027 40 H 13.901900 4.516218 6.118420 4.701563 6.455067 41 H 12.882416 5.766751 6.551515 6.203974 5.486519 42 H 11.966191 4.685983 3.630047 2.540458 6.708435 43 H 6.613988 5.154434 4.596490 5.166907 5.905076 44 H 11.435234 6.842523 4.767329 5.174757 7.103102 45 H 4.570224 6.834376 5.857747 6.893451 6.666065 46 H 4.584428 5.546681 4.583394 6.002948 3.685524 47 H 2.667837 8.937478 7.673711 8.976878 8.132723 48 H 2.667356 8.015640 6.771171 8.334070 5.953160 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935826 4.793015 0.000000 39 H 3.063019 4.609916 2.380271 0.000000 40 H 4.976342 6.180873 5.966166 4.938723 0.000000 41 H 4.437156 6.202116 4.704956 2.493162 4.286208 42 H 6.206785 6.988930 4.556947 5.337472 4.234662 43 H 6.830252 5.665617 6.565834 8.234528 9.341558 44 H 7.102228 8.264602 3.738048 4.568018 6.585548 45 H 7.990448 6.771003 7.381315 9.192139 11.158473 46 H 5.410920 4.801503 4.454184 5.926740 9.462285 47 H 9.691122 8.522461 8.767282 10.625004 13.251753 48 H 7.718613 7.074501 6.512858 7.983315 11.879001 41 42 43 44 45 41 H 0.000000 42 H 6.127761 0.000000 43 H 10.392975 7.469432 0.000000 44 H 5.467084 4.156406 9.292241 0.000000 45 H 11.550018 9.157006 2.243613 10.206090 0.000000 46 H 8.379812 8.124953 4.776833 7.802282 4.282164 47 H 13.082071 11.137154 4.688180 11.499431 2.448148 48 H 10.403698 10.326790 6.323736 9.446132 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901101 0.0620182 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3310556128 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2912401357 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1497. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 3306 2786. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1497. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1612 988. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000661 -0.000003252 -0.000002045 2 9 0.000000416 -0.000003322 -0.000000772 3 9 0.000000109 0.000000047 -0.000000533 4 8 -0.000000236 0.000001382 0.000000641 5 7 -0.000000379 -0.000001679 0.000002776 6 7 0.000000360 0.000000148 -0.000001417 7 7 -0.000000934 -0.000000247 0.000004113 8 7 -0.000001039 -0.000002008 0.000004989 9 7 -0.000000381 0.000004780 0.000000370 10 6 -0.000000015 -0.000000271 0.000000069 11 6 0.000000438 -0.000000598 -0.000001865 12 6 -0.000000203 -0.000001766 0.000001341 13 6 0.000000087 -0.000000214 -0.000000129 14 6 0.000000585 0.000001025 -0.000003086 15 6 0.000000304 -0.000001092 -0.000001662 16 6 0.000000199 -0.000001704 -0.000000641 17 6 -0.000000125 0.000001416 0.000000171 18 6 0.000000445 -0.000000668 -0.000001281 19 6 0.000000221 -0.000001672 -0.000000743 20 6 -0.000000156 0.000001513 0.000000040 21 6 -0.000000504 -0.000002949 0.000003661 22 6 0.000000522 -0.000002472 -0.000001727 23 6 0.000000147 -0.000000027 -0.000000356 24 6 0.000000129 0.000000463 -0.000000953 25 6 -0.000000981 -0.000000594 0.000005186 26 6 0.000000204 -0.000000231 -0.000001077 27 6 -0.000000054 0.000002300 -0.000000503 28 6 0.000000096 0.000000862 -0.000000666 29 6 -0.000000193 0.000003443 -0.000000277 30 6 -0.000000122 0.000002695 -0.000000192 31 6 -0.000000257 0.000003853 0.000000060 32 1 0.000000633 -0.000001804 -0.000002380 33 1 -0.000000260 -0.000001638 0.000001651 34 1 0.000000053 -0.000003149 0.000000786 35 1 0.000000408 0.000002197 -0.000002593 36 1 0.000000588 0.000001341 -0.000003184 37 1 0.000000897 0.000000715 -0.000004418 38 1 -0.000000490 0.000001441 0.000001887 39 1 -0.000000274 0.000002614 0.000000462 40 1 0.000000419 -0.000002882 -0.000001022 41 1 -0.000000228 0.000002787 0.000000236 42 1 -0.000000410 -0.000004206 0.000003142 43 1 0.000000572 -0.000003428 -0.000001697 44 1 -0.000001366 0.000000457 0.000006208 45 1 0.000000402 -0.000001653 -0.000001337 46 1 -0.000000074 0.000002873 -0.000000567 47 1 0.000000123 0.000000304 -0.000000726 48 1 -0.000000335 0.000004867 0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006208 RMS 0.000001818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000032 Search for a local minimum. Step number 218 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 DE= -2.05D-11 DEPred=-4.07D-11 R= 5.03D-01 Trust test= 5.03D-01 RLast= 9.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-1.62047348D-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: 0.72417 0.27583 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000796 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 -0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 -0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 -0.00000 0.00000 2.65791 R6 1.83609 0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 0.00000 2.73099 R9 2.53000 0.00000 -0.00000 0.00000 0.00000 2.53000 R10 2.44779 0.00000 -0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 -0.00000 0.00000 -0.00000 2.59995 R12 2.49499 -0.00000 -0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 -0.00000 -0.00000 0.00000 0.00000 2.55516 R15 2.19130 0.00000 -0.00000 0.00000 -0.00000 2.19130 R16 2.93563 -0.00000 -0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 -0.00000 0.00000 0.00000 2.91671 R18 2.88452 -0.00000 -0.00000 0.00000 -0.00000 2.88452 R19 2.88375 0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83492 -0.00000 -0.00000 0.00000 -0.00000 2.83492 R21 2.06056 -0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 -0.00000 -0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 -0.00000 0.00000 -0.00000 0.00000 2.05124 R24 2.62685 -0.00000 -0.00000 0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 -0.00000 0.00000 2.63089 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 -0.00000 0.00000 -0.00000 0.00000 2.60849 R30 2.62328 0.00000 -0.00000 0.00000 0.00000 2.62328 R31 2.04019 0.00000 0.00000 -0.00000 0.00000 2.04019 R32 2.58625 -0.00000 -0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 -0.00000 -0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 -0.00000 0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 -0.00000 0.00000 -0.00000 2.03880 R36 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 -0.00000 -0.00000 0.00000 -0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 -0.00000 -0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 -0.00000 0.00000 -0.00000 2.64324 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 -0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 0.00000 0.00000 -0.00000 0.00000 2.04011 R47 2.64378 -0.00000 -0.00000 0.00000 0.00000 2.64378 R48 2.04131 -0.00000 -0.00000 0.00000 0.00000 2.04131 R49 2.64145 0.00000 -0.00000 0.00000 0.00000 2.64145 R50 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R51 2.69599 0.00000 -0.00000 0.00000 0.00000 2.69599 A1 1.56033 0.00000 -0.00000 0.00000 0.00000 1.56033 A2 1.86440 0.00000 0.00000 -0.00000 0.00000 1.86440 A3 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A4 1.91285 -0.00000 -0.00000 0.00000 -0.00000 1.91285 A5 2.26836 0.00000 0.00000 -0.00000 -0.00000 2.26836 A6 1.95327 0.00000 0.00000 0.00000 0.00000 1.95327 A7 1.79047 0.00000 0.00000 -0.00000 0.00000 1.79047 A8 1.79172 -0.00000 0.00000 -0.00000 -0.00000 1.79172 A9 1.87203 -0.00000 0.00000 -0.00000 -0.00000 1.87203 A10 1.89699 -0.00000 -0.00000 0.00000 0.00000 1.89699 A11 1.92939 0.00000 -0.00000 0.00000 -0.00000 1.92939 A12 1.92145 0.00000 -0.00000 0.00000 -0.00000 1.92145 A13 1.91219 -0.00000 0.00000 -0.00000 -0.00000 1.91219 A14 1.93088 0.00000 0.00000 0.00000 0.00000 1.93088 A15 1.93906 -0.00000 0.00000 0.00000 0.00000 1.93906 A16 1.94826 0.00000 -0.00000 -0.00000 -0.00000 1.94826 A17 1.85396 0.00000 0.00000 -0.00000 0.00000 1.85396 A18 1.92373 -0.00000 0.00000 -0.00000 -0.00000 1.92373 A19 1.91261 0.00000 -0.00000 0.00000 0.00000 1.91261 A20 1.88394 -0.00000 -0.00000 0.00000 0.00000 1.88394 A21 1.92835 -0.00000 -0.00000 0.00000 0.00000 1.92835 A22 1.90162 0.00000 -0.00000 0.00000 -0.00000 1.90162 A23 1.88101 0.00000 0.00000 -0.00000 -0.00000 1.88101 A24 1.89125 0.00000 -0.00000 -0.00000 -0.00000 1.89125 A25 1.95427 0.00000 0.00000 -0.00000 0.00000 1.95427 A26 1.90673 -0.00000 0.00000 -0.00000 -0.00000 1.90673 A27 2.13819 -0.00000 -0.00000 0.00000 0.00000 2.13819 A28 2.11118 0.00000 0.00000 0.00000 0.00000 2.11118 A29 2.03382 -0.00000 0.00000 -0.00000 -0.00000 2.03382 A30 1.91725 0.00000 -0.00000 0.00000 0.00000 1.91725 A31 1.93000 -0.00000 0.00000 -0.00000 0.00000 1.93000 A32 1.92164 -0.00000 0.00000 -0.00000 -0.00000 1.92164 A33 1.90154 -0.00000 -0.00000 0.00000 0.00000 1.90154 A34 1.89801 -0.00000 -0.00000 0.00000 -0.00000 1.89801 A35 1.89487 0.00000 -0.00000 0.00000 -0.00000 1.89487 A36 1.98688 -0.00000 0.00000 -0.00000 -0.00000 1.98688 A37 2.11701 0.00000 0.00000 0.00000 0.00000 2.11701 A38 2.17928 0.00000 -0.00000 -0.00000 -0.00000 2.17928 A39 2.07532 -0.00000 -0.00000 -0.00000 -0.00000 2.07532 A40 2.04815 -0.00000 -0.00000 0.00000 0.00000 2.04815 A41 2.15969 0.00000 0.00000 -0.00000 0.00000 2.15969 A42 2.12927 -0.00000 -0.00000 0.00000 0.00000 2.12927 A43 2.06007 0.00000 0.00000 0.00000 0.00000 2.06007 A44 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A45 2.00006 -0.00000 0.00000 -0.00000 0.00000 2.00006 A46 2.07577 -0.00000 -0.00000 0.00000 -0.00000 2.07577 A47 2.20735 0.00000 0.00000 -0.00000 0.00000 2.20735 A48 2.04396 -0.00000 -0.00000 0.00000 -0.00000 2.04396 A49 2.11342 -0.00000 -0.00000 0.00000 0.00000 2.11342 A50 2.12580 0.00000 0.00000 -0.00000 0.00000 2.12580 A51 2.06677 0.00000 0.00000 -0.00000 0.00000 2.06677 A52 2.12228 -0.00000 0.00000 -0.00000 -0.00000 2.12228 A53 2.09413 0.00000 -0.00000 0.00000 0.00000 2.09413 A54 1.92590 -0.00000 0.00000 0.00000 0.00000 1.92590 A55 2.14138 0.00000 0.00000 -0.00000 -0.00000 2.14138 A56 2.21589 -0.00000 -0.00000 0.00000 0.00000 2.21589 A57 1.92422 0.00000 -0.00000 0.00000 -0.00000 1.92422 A58 2.10740 -0.00000 0.00000 -0.00000 0.00000 2.10740 A59 2.25156 -0.00000 -0.00000 0.00000 -0.00000 2.25156 A60 2.06724 -0.00000 0.00000 -0.00000 0.00000 2.06724 A61 2.08310 -0.00000 -0.00000 0.00000 -0.00000 2.08310 A62 2.13285 0.00000 0.00000 -0.00000 0.00000 2.13285 A63 2.12396 0.00000 0.00000 0.00000 0.00000 2.12396 A64 2.08457 -0.00000 -0.00000 -0.00000 -0.00000 2.08456 A65 2.07466 -0.00000 0.00000 0.00000 0.00000 2.07466 A66 2.00363 0.00000 -0.00000 0.00000 0.00000 2.00363 A67 2.12317 0.00000 0.00000 -0.00000 0.00000 2.12317 A68 2.15637 -0.00000 -0.00000 0.00000 -0.00000 2.15637 A69 2.10857 0.00000 -0.00000 0.00000 -0.00000 2.10857 A70 2.09974 -0.00000 -0.00000 0.00000 -0.00000 2.09974 A71 2.07486 -0.00000 0.00000 -0.00000 0.00000 2.07486 A72 2.10908 0.00000 -0.00000 0.00000 -0.00000 2.10908 A73 2.07370 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.486215D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747129 -1.563772 2.599351 2 9 0 -3.557640 -0.956618 1.729432 3 9 0 -6.923131 -0.957276 -1.513399 4 8 0 -0.782903 0.324087 -1.209763 5 7 0 -2.191444 1.985875 0.816341 6 7 0 1.565466 -1.040962 0.233169 7 7 0 -1.983727 2.729470 -0.291365 8 7 0 -3.807500 3.454273 0.812060 9 7 0 8.668232 0.759162 -1.745506 10 6 0 -1.504158 -0.181154 -0.113050 11 6 0 -0.862871 -1.542496 0.272657 12 6 0 -1.381599 0.814055 1.060322 13 6 0 -2.968662 -0.393864 -0.487143 14 6 0 -0.774669 -2.470214 -0.935765 15 6 0 0.493708 -1.360425 0.886711 16 6 0 -3.929640 -0.773781 0.442632 17 6 0 -3.407235 -0.212310 -1.795936 18 6 0 2.658687 -0.932242 1.061398 19 6 0 -5.260512 -0.969854 0.133252 20 6 0 -4.733913 -0.398504 -2.159670 21 6 0 -3.287263 2.421193 1.450463 22 6 0 2.399402 -1.179313 2.382291 23 6 0 -5.637026 -0.774496 -1.183372 24 6 0 3.956221 -0.572928 0.480104 25 6 0 -2.977918 3.597057 -0.246081 26 6 0 5.120891 -0.526514 1.254030 27 6 0 4.038275 -0.268052 -0.882540 28 6 0 6.333163 -0.183585 0.688084 29 6 0 5.245830 0.075490 -1.460237 30 6 0 6.401976 0.119881 -0.675901 31 6 0 7.652162 0.472723 -1.265721 32 1 0 -1.515928 -1.984387 1.025798 33 1 0 -0.339406 1.116156 1.146255 34 1 0 -1.705983 0.376730 1.999346 35 1 0 -0.102077 -2.047190 -1.677544 36 1 0 -1.756506 -2.606816 -1.385836 37 1 0 -0.393719 -3.443805 -0.632925 38 1 0 -1.027709 1.259998 -1.300214 39 1 0 -2.679610 0.076295 -2.539472 40 1 0 -5.971672 -1.260267 0.890821 41 1 0 -5.066800 -0.256790 -3.176835 42 1 0 -3.654538 1.967365 2.355627 43 1 0 3.074139 -1.158214 3.220546 44 1 0 -3.100052 4.356493 -1.000014 45 1 0 5.085387 -0.764366 2.307544 46 1 0 3.139033 -0.303954 -1.478832 47 1 0 7.227478 -0.151380 1.293086 48 1 0 5.300232 0.310043 -2.513419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433558 0.000000 3 F 8.724417 4.673594 0.000000 4 O 4.518226 4.240075 6.279848 0.000000 5 N 4.941086 3.370237 6.039760 2.975000 0.000000 6 N 2.557699 5.337803 8.666821 3.075752 4.859650 7 N 5.851987 4.488660 6.283564 2.841004 1.350219 8 N 7.008555 4.512202 5.880194 4.799377 2.183541 9 N 9.328327 12.825407 15.687277 9.476301 11.224992 10 C 3.786429 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118850 6.345016 2.384973 3.809212 12 C 3.543184 2.884120 6.361622 2.398289 1.445177 13 C 4.970134 2.361524 4.124132 2.411467 2.822463 14 C 3.954055 4.139948 6.358162 2.807714 4.993380 15 C 1.743189 4.157723 7.805931 2.976998 4.291004 16 C 5.210345 1.351913 3.580603 3.719902 3.282786 17 C 6.197075 3.606222 3.605042 2.741977 3.624108 18 C 2.533413 6.252167 9.921767 4.310578 5.665618 19 C 6.521207 2.334039 2.340068 4.850459 4.315336 20 C 7.351731 4.101246 2.350015 4.127340 4.583236 21 C 5.785863 3.400079 5.780837 4.212657 1.338818 22 C 1.710243 5.996847 10.106202 5.028929 5.791932 23 C 7.462532 3.583495 1.340296 4.976956 4.846704 24 C 3.971303 7.626673 11.067162 5.110732 6.667406 25 C 6.971845 4.997469 6.157334 4.056983 2.084033 26 C 4.692077 8.702178 12.365383 6.453571 7.744282 27 C 4.963275 8.061914 11.001156 4.868415 6.839282 28 C 6.063137 9.975468 13.460106 7.382273 8.797268 29 C 6.277400 9.420208 12.212823 6.039053 8.009083 30 C 6.748278 10.302351 13.394781 7.207579 8.919393 31 C 8.171021 11.690750 14.647369 8.436560 10.174536 32 H 2.788264 2.391652 6.061380 3.296074 4.032763 33 H 3.236366 3.872147 7.397184 2.524854 2.072510 34 H 3.184857 2.297674 6.429432 3.339645 2.055364 35 H 4.387104 4.973706 6.909532 2.511035 5.181750 36 H 4.820565 3.958804 5.425059 3.093395 5.111904 37 H 3.909433 4.666608 7.042108 3.831608 5.900306 38 H 5.131310 4.526886 6.302203 0.971618 2.522098 39 H 6.390608 4.478994 4.486488 2.329597 3.891823 40 H 6.939271 2.573523 2.603335 5.817727 4.983283 41 H 8.299055 5.180616 2.589144 4.749586 5.407650 42 H 5.648275 2.991853 5.848640 4.864017 2.123768 43 H 2.442404 6.800335 11.063274 6.058187 6.587249 44 H 7.925010 5.990694 6.566250 4.655478 3.121625 45 H 4.420937 8.664474 12.603228 6.927699 7.920845 46 H 4.892844 7.454151 10.083411 3.981007 6.238999 47 H 6.759890 10.823936 14.448723 8.405744 9.670121 48 H 7.098053 9.902935 12.329508 6.221274 8.367851 6 7 8 9 10 6 N 0.000000 7 N 5.204620 0.000000 8 N 7.029297 2.251451 0.000000 9 N 7.589788 10.929816 13.017245 0.000000 10 C 3.206513 2.955253 4.401994 10.345367 0.000000 11 C 2.479903 4.452430 5.824903 10.010622 1.553470 12 C 3.579170 2.420420 3.594076 10.434308 1.543458 13 C 4.636367 3.280799 4.147257 11.761388 1.526422 14 C 2.980839 5.377154 6.881315 10.012639 2.539450 15 C 1.295314 4.924712 6.456569 8.845567 2.526196 16 C 5.505584 4.074076 4.245920 12.878052 2.557919 17 C 5.434307 3.597802 4.517265 12.114587 2.540626 18 C 1.375832 6.065486 7.817625 6.845012 4.390073 19 C 6.827080 4.960102 4.705839 14.160831 3.846155 20 C 6.769092 4.564899 4.953111 13.458425 3.829779 21 C 6.084185 2.197318 1.321159 12.486410 3.520831 22 C 2.309396 6.452816 7.903251 7.752072 4.739285 23 C 7.345304 5.140044 5.021096 14.398212 4.310249 24 C 2.448620 6.839881 8.752366 5.378741 5.506455 25 C 6.510242 1.320293 1.352130 12.080345 4.057653 26 C 3.734683 7.966510 9.785610 4.820146 6.773437 27 C 2.820812 6.752714 8.847800 4.820413 5.596269 28 C 4.865488 8.866559 10.774156 3.501954 7.878160 29 C 4.202281 7.789503 9.926847 3.501660 6.887896 30 C 5.056262 8.790781 10.842767 2.586243 7.931858 31 C 6.448704 9.944478 12.022091 1.159586 9.251724 32 H 3.318629 4.916727 5.905592 10.905241 2.132782 33 H 3.019176 2.715387 4.195969 9.467168 2.150700 34 H 3.978895 3.295434 3.911176 11.036055 2.194125 35 H 2.728373 5.317761 7.084800 9.208613 2.809904 36 H 4.013549 5.452104 6.765657 10.960581 2.750908 37 H 3.219034 6.383895 7.831051 10.050957 3.485432 38 H 3.790810 2.022645 4.123564 9.719074 1.926988 39 H 5.191962 3.546489 4.890362 11.396061 2.708411 40 H 7.568953 5.763616 5.188134 15.011832 4.704352 41 H 7.498668 5.171946 5.591878 13.846732 4.699460 42 H 6.387747 3.221642 2.148695 13.043378 3.915947 43 H 3.348770 7.282144 8.627445 7.722168 5.747026 44 H 7.240188 2.096561 2.144317 12.328385 4.891199 45 H 4.095044 8.302626 9.955744 5.620065 7.044254 46 H 2.439312 6.070783 8.223550 5.636788 4.841452 47 H 5.828650 9.780393 11.619074 3.483949 8.844183 48 H 4.828814 7.990446 10.192928 3.483507 7.232065 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053865 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166210 3.065172 1.390071 3.838189 4.484123 17 C 3.538681 3.648950 1.392209 3.573293 4.871562 18 C 3.660040 4.401530 5.861304 4.259337 2.213818 19 C 4.436958 4.368954 2.443201 4.849398 5.816468 20 C 4.712737 4.803816 2.431764 4.633091 6.126479 21 C 4.793301 2.523224 3.432255 5.994420 5.377192 22 C 3.901908 4.474045 6.137319 4.769764 2.429245 23 C 5.049990 5.066194 2.783843 5.155510 6.497265 24 C 4.920035 5.545511 6.994400 5.290151 3.574140 25 C 5.581893 3.464106 3.998206 6.491667 6.157275 26 C 6.148229 6.642064 8.275877 6.582613 4.716052 27 C 5.194220 5.858387 7.019211 5.293088 4.109438 28 C 7.334993 7.787900 9.378129 7.641128 5.960171 29 C 6.552635 7.128920 8.285232 6.557598 5.491145 30 C 7.512740 8.005022 9.386608 7.634157 6.288139 31 C 8.884453 9.334656 10.684524 8.932034 7.696548 32 H 1.090399 2.801877 2.632335 2.152491 2.108865 33 H 2.847038 1.088493 3.444001 4.169689 2.625813 34 H 2.715828 1.085470 2.893234 4.193722 3.015676 35 H 2.153325 4.161707 3.516795 1.086999 2.720664 36 H 2.163783 4.222155 2.678455 1.088682 3.432408 37 H 2.157582 4.687469 3.994211 1.088447 2.727140 38 H 3.217930 2.428216 2.676498 3.756506 3.736840 39 H 3.718749 3.897132 2.125242 3.561654 4.885984 40 H 5.153797 5.039873 3.415774 5.639966 6.466157 41 H 5.587939 5.716722 3.414003 5.323911 6.974931 42 H 4.944825 2.859055 3.758613 6.230490 5.517232 43 H 4.933333 5.330104 7.130682 5.814601 3.485154 44 H 6.436050 4.443752 4.779769 7.212174 7.011276 45 H 6.334669 6.772657 8.533186 6.911529 4.843302 46 H 4.540588 5.304088 6.188333 4.506070 3.702657 47 H 8.272257 8.666167 10.353226 8.624334 6.853510 48 H 7.012701 7.594242 8.542593 6.864638 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619217 6.743744 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081503 2.420999 0.000000 21 C 3.411192 4.181966 6.837486 4.138594 4.803805 22 C 6.632006 7.218706 1.368586 7.986009 8.492541 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888507 7.715626 1.466494 9.231794 9.083900 25 C 4.525961 4.134930 7.348155 5.119649 4.765485 26 C 9.090193 9.062558 2.502832 10.451135 10.430095 27 C 8.093177 7.501535 2.474532 9.380395 8.865628 28 C 10.282689 10.052191 3.768504 11.633544 11.429613 29 C 9.409113 8.664356 3.750663 10.677789 10.015445 30 C 10.430341 9.878535 4.258800 11.741204 11.246257 31 C 11.773291 11.093271 5.685438 13.068103 12.448816 32 H 2.762545 3.831381 4.305309 3.980933 4.797672 33 H 4.117855 4.453413 3.632038 5.440120 5.703948 34 H 2.948166 4.200642 4.652257 4.234416 5.202572 35 H 4.557077 3.782178 4.045582 5.572171 4.940092 36 H 3.380210 2.937132 5.318560 4.155157 3.786873 37 H 4.559450 4.569074 4.300682 5.512997 5.517435 38 H 3.949047 2.841756 4.896187 4.994366 4.150330 39 H 3.343374 1.079620 6.517732 3.859914 2.142392 40 H 2.146494 3.859172 8.638275 1.078888 3.402966 41 H 3.828962 2.159402 8.837534 3.391557 1.079593 42 H 3.353969 4.695489 7.066793 4.018128 5.210594 43 H 7.544370 8.250336 2.210335 8.890066 9.512600 44 H 5.393436 4.647775 8.085989 5.858485 5.159873 45 H 9.205906 9.448172 2.733119 10.573903 10.793911 46 H 7.340224 6.554585 2.660498 8.578729 7.902895 47 H 11.206781 11.074426 4.640827 12.568414 12.452207 48 H 9.752100 8.752578 4.615231 10.962314 10.065349 21 22 23 24 25 21 C 0.000000 22 C 6.794858 0.000000 23 C 4.761397 8.801250 0.000000 24 C 7.897747 2.531738 9.738489 0.000000 25 C 2.087250 7.657521 5.201908 8.123940 0.000000 26 C 8.912048 3.017551 11.033367 1.399133 9.211128 27 C 8.144842 3.765026 9.693216 1.398743 8.035616 28 C 9.995933 4.397304 12.130002 2.417581 10.092678 29 C 9.316017 4.943854 10.919509 2.418359 9.028047 30 C 10.183261 5.202022 12.082839 2.792499 10.012887 31 C 11.438759 6.605202 13.347841 4.219156 11.126533 32 H 4.767295 4.221140 4.829877 5.677535 5.908267 33 H 3.238136 3.781273 6.088227 4.663600 3.880106 34 H 2.642262 4.407051 5.187303 5.938897 4.126775 35 H 6.316351 4.846944 5.700844 4.826870 6.494388 36 H 5.972326 5.788619 4.296140 6.344579 6.424868 37 H 6.863768 4.692651 5.909354 5.329423 7.510092 38 H 3.744353 5.590722 5.039705 5.600778 3.221235 39 H 4.667695 7.183082 3.362910 7.319397 4.212410 40 H 4.590469 8.503289 2.156440 9.960129 5.817965 41 H 5.634735 9.354096 2.137071 9.741050 5.273034 42 H 1.077113 6.822938 4.896179 8.239801 3.143660 43 H 7.510844 1.076284 9.768630 2.937797 8.441416 44 H 3.128142 8.504653 5.726858 8.733895 1.077067 45 H 8.999092 2.718876 11.276380 2.156665 9.516298 46 H 7.569972 4.027602 8.793629 2.139527 7.358984 47 H 10.826019 5.055030 13.115510 3.397024 10.980434 48 H 9.690944 5.882259 11.071083 3.398115 9.190923 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798885 6.118556 8.060096 7.492985 8.367611 33 H 5.703053 5.019575 6.813400 6.250731 7.054009 34 H 6.926582 6.458909 8.164632 7.770917 8.541774 35 H 6.179480 4.576011 7.105035 5.757873 6.928361 36 H 7.654746 6.269179 8.695742 7.498867 8.631322 37 H 6.517830 5.458048 7.591116 6.698835 7.673537 38 H 6.893553 5.307880 7.760135 6.386388 7.542536 39 H 8.694932 6.927768 9.576780 7.998584 9.270922 40 H 11.122736 10.214124 12.353514 11.538807 12.548569 41 H 11.112802 9.389692 12.037529 10.459802 11.744334 42 H 9.189184 8.640729 10.351882 9.866943 10.664747 43 H 2.907820 4.307814 4.240813 5.305468 5.281129 44 H 9.823868 8.506229 10.604128 9.391088 10.408769 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372382 3.318446 0.000000 34 H 9.911849 2.561014 1.772582 0.000000 35 H 8.163809 3.051389 4.246990 4.686942 0.000000 36 H 9.900557 2.502253 4.720188 4.512599 1.770709 37 H 8.970832 2.478026 4.895067 4.821553 1.768282 38 H 8.715570 4.021781 2.545519 3.482430 3.454949 39 H 10.417538 4.279219 4.488035 4.651783 3.449026 40 H 13.901898 4.516218 6.118420 4.701563 6.455067 41 H 12.882412 5.766750 6.551515 6.203974 5.486519 42 H 11.966185 4.685984 3.630047 2.540458 6.708435 43 H 6.613988 5.154435 4.596491 5.166909 5.905075 44 H 11.435225 6.842523 4.767329 5.174756 7.103102 45 H 4.570224 6.834375 5.857759 6.893460 6.666060 46 H 4.584428 5.546682 4.583375 6.002935 3.685532 47 H 2.667837 8.937478 7.673718 8.976883 8.132719 48 H 2.667356 8.015641 6.771156 8.334059 5.953165 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935826 4.793015 0.000000 39 H 3.063018 4.609916 2.380271 0.000000 40 H 4.976342 6.180873 5.966166 4.938723 0.000000 41 H 4.437155 6.202116 4.704956 2.493162 4.286208 42 H 6.206786 6.988930 4.556948 5.337474 4.234663 43 H 6.830251 5.665616 6.565835 8.234528 9.341559 44 H 7.102228 8.264602 3.738048 4.568020 6.585549 45 H 7.990443 6.770994 7.381323 9.192141 11.158476 46 H 5.410926 4.801517 4.454165 5.926731 9.462279 47 H 9.691118 8.522455 8.767287 10.625005 13.251755 48 H 7.718618 7.074512 6.512843 7.983307 11.878996 41 42 43 44 45 41 H 0.000000 42 H 6.127763 0.000000 43 H 10.392976 7.469433 0.000000 44 H 5.467085 4.156406 9.292242 0.000000 45 H 11.550020 9.157018 2.243615 10.206105 0.000000 46 H 8.379805 8.124935 4.776832 7.802257 4.282163 47 H 13.082072 11.137161 4.688181 11.499440 2.448149 48 H 10.403691 10.326773 6.323735 9.446107 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901100 0.0620182 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3311260477 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2913105715 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 910. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1347 247. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3633 238. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000640 -0.000003249 -0.000002023 2 9 0.000000401 -0.000003325 -0.000000814 3 9 0.000000109 0.000000045 -0.000000531 4 8 -0.000000236 0.000001394 0.000000626 5 7 -0.000000500 -0.000001729 0.000002946 6 7 0.000000274 0.000000110 -0.000001399 7 7 -0.000000824 -0.000000177 0.000003955 8 7 -0.000000916 -0.000002157 0.000005045 9 7 -0.000000343 0.000004786 0.000000350 10 6 0.000000012 -0.000000284 0.000000031 11 6 0.000000443 -0.000000613 -0.000001837 12 6 -0.000000166 -0.000001807 0.000001333 13 6 0.000000051 -0.000000192 -0.000000130 14 6 0.000000590 0.000001018 -0.000003086 15 6 0.000000440 -0.000001043 -0.000001722 16 6 0.000000223 -0.000001700 -0.000000564 17 6 -0.000000125 0.000001419 0.000000151 18 6 0.000000319 -0.000000649 -0.000001337 19 6 0.000000254 -0.000001678 -0.000000698 20 6 -0.000000111 0.000001526 0.000000022 21 6 -0.000000596 -0.000002872 0.000003651 22 6 0.000000517 -0.000002515 -0.000001640 23 6 0.000000094 -0.000000028 -0.000000396 24 6 0.000000162 0.000000473 -0.000000991 25 6 -0.000001093 -0.000000526 0.000005196 26 6 0.000000285 -0.000000205 -0.000001029 27 6 -0.000000002 0.000002320 -0.000000622 28 6 0.000000106 0.000000913 -0.000000808 29 6 -0.000000058 0.000003421 -0.000000164 30 6 -0.000000049 0.000002723 -0.000000301 31 6 -0.000000530 0.000003783 0.000000201 32 1 0.000000627 -0.000001807 -0.000002376 33 1 -0.000000241 -0.000001630 0.000001647 34 1 0.000000042 -0.000003153 0.000000780 35 1 0.000000404 0.000002199 -0.000002585 36 1 0.000000587 0.000001340 -0.000003185 37 1 0.000000892 0.000000725 -0.000004420 38 1 -0.000000500 0.000001430 0.000001905 39 1 -0.000000272 0.000002618 0.000000471 40 1 0.000000413 -0.000002887 -0.000001017 41 1 -0.000000236 0.000002789 0.000000238 42 1 -0.000000383 -0.000004184 0.000003080 43 1 0.000000592 -0.000003424 -0.000001676 44 1 -0.000001348 0.000000441 0.000006212 45 1 0.000000384 -0.000001631 -0.000001314 46 1 -0.000000081 0.000002840 -0.000000555 47 1 0.000000098 0.000000329 -0.000000711 48 1 -0.000000350 0.000004823 0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006212 RMS 0.000001817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000024 Search for a local minimum. Step number 219 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 DE= -2.59D-11 DEPred=-4.49D-12 R= 5.78D+00 Trust test= 5.78D+00 RLast= 2.54D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-8.62134437D-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= 1.41320464D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002491 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 -0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 -0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 -0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 -0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 -0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 -0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 -0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 -0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 -0.00000 0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 -0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 -0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 0.00000 0.00000 0.00000 0.00000 1.56033 A2 1.86440 -0.00000 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3.13903 D120 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D121 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 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=-5.920369D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747129 -1.563772 2.599345 2 9 0 -3.557640 -0.956630 1.729429 3 9 0 -6.923132 -0.957273 -1.513400 4 8 0 -0.782905 0.324096 -1.209761 5 7 0 -2.191447 1.985873 0.816352 6 7 0 1.565468 -1.040962 0.233164 7 7 0 -1.983732 2.729474 -0.291350 8 7 0 -3.807508 3.454267 0.812076 9 7 0 8.668241 0.759145 -1.745504 10 6 0 -1.504159 -0.181151 -0.113050 11 6 0 -0.862870 -1.542494 0.272650 12 6 0 -1.381601 0.814053 1.060326 13 6 0 -2.968663 -0.393861 -0.487144 14 6 0 -0.774668 -2.470205 -0.935777 15 6 0 0.493709 -1.360424 0.886704 16 6 0 -3.929640 -0.773785 0.442630 17 6 0 -3.407238 -0.212299 -1.795935 18 6 0 2.658688 -0.932241 1.061394 19 6 0 -5.260512 -0.969858 0.133249 20 6 0 -4.733915 -0.398493 -2.159669 21 6 0 -3.287269 2.421185 1.450475 22 6 0 2.399402 -1.179311 2.382286 23 6 0 -5.637027 -0.774493 -1.183373 24 6 0 3.956223 -0.572928 0.480101 25 6 0 -2.977925 3.597059 -0.246063 26 6 0 5.120884 -0.526470 1.254039 27 6 0 4.038288 -0.268100 -0.882553 28 6 0 6.333157 -0.183546 0.688094 29 6 0 5.245845 0.075438 -1.460249 30 6 0 6.401982 0.119872 -0.675901 31 6 0 7.652170 0.472710 -1.265720 32 1 0 -1.515926 -1.984390 1.025788 33 1 0 -0.339408 1.116155 1.146262 34 1 0 -1.705985 0.376723 1.999349 35 1 0 -0.102075 -2.047178 -1.677554 36 1 0 -1.756504 -2.606805 -1.385849 37 1 0 -0.393717 -3.443798 -0.632941 38 1 0 -1.027712 1.260008 -1.300207 39 1 0 -2.679613 0.076311 -2.539470 40 1 0 -5.971671 -1.260278 0.890816 41 1 0 -5.066804 -0.256772 -3.176833 42 1 0 -3.654544 1.967351 2.355635 43 1 0 3.074138 -1.158215 3.220541 44 1 0 -3.100059 4.356498 -0.999992 45 1 0 5.085372 -0.764282 2.307561 46 1 0 3.139053 -0.304034 -1.478854 47 1 0 7.227466 -0.151306 1.293105 48 1 0 5.300256 0.309954 -2.513439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433555 0.000000 3 F 8.724415 4.673594 0.000000 4 O 4.518222 4.240076 6.279848 0.000000 5 N 4.941080 3.370239 6.039759 2.975000 0.000000 6 N 2.557699 5.337804 8.666823 3.075755 4.859655 7 N 5.851980 4.488663 6.283565 2.841004 1.350219 8 N 7.008549 4.512203 5.880190 4.799377 2.183541 9 N 9.328327 12.825412 15.687284 9.476310 11.225008 10 C 3.786426 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118849 6.345017 2.384973 3.809213 12 C 3.543179 2.884122 6.361622 2.398289 1.445177 13 C 4.970132 2.361524 4.124132 2.411467 2.822463 14 C 3.954057 4.139947 6.358163 2.807713 4.993381 15 C 1.743189 4.157723 7.805931 2.976998 4.291004 16 C 5.210342 1.351913 3.580603 3.719902 3.282788 17 C 6.197074 3.606222 3.605042 2.741977 3.624106 18 C 2.533414 6.252167 9.921767 4.310579 5.665619 19 C 6.521205 2.334039 2.340068 4.850459 4.315337 20 C 7.351730 4.101246 2.350015 4.127340 4.583235 21 C 5.785857 3.400080 5.780833 4.212656 1.338818 22 C 1.710243 5.996845 10.106201 5.028927 5.791928 23 C 7.462530 3.583495 1.340296 4.976956 4.846704 24 C 3.971303 7.626675 11.067165 5.110736 6.667411 25 C 6.971839 4.997471 6.157333 4.056983 2.084032 26 C 4.692076 8.702172 12.365380 6.453565 7.744264 27 C 4.963277 8.061926 11.001167 4.868436 6.839318 28 C 6.063136 9.975465 13.460106 7.382269 8.797256 29 C 6.277401 9.420220 12.212834 6.039073 8.009119 30 C 6.748278 10.302355 13.394787 7.207587 8.919406 31 C 8.171021 11.690755 14.647376 8.436570 10.174551 32 H 2.788264 2.391651 6.061380 3.296074 4.032763 33 H 3.236359 3.872148 7.397184 2.524854 2.072510 34 H 3.184851 2.297675 6.429431 3.339645 2.055364 35 H 4.387105 4.973706 6.909534 2.511035 5.181751 36 H 4.820567 3.958803 5.425060 3.093393 5.111903 37 H 3.909438 4.666605 7.042107 3.831607 5.900306 38 H 5.131306 4.526887 6.302203 0.971618 2.522098 39 H 6.390606 4.478995 4.486488 2.329597 3.891821 40 H 6.939269 2.573523 2.603334 5.817728 4.983285 41 H 8.299053 5.180616 2.589144 4.749586 5.407648 42 H 5.648270 2.991854 5.848635 4.864016 2.123768 43 H 2.442403 6.800333 11.063272 6.058185 6.587246 44 H 7.925003 5.990696 6.566250 4.655478 3.121625 45 H 4.420936 8.664461 12.603221 6.927684 7.920805 46 H 4.892847 7.454171 10.083427 3.981045 6.239061 47 H 6.759888 10.823928 14.448719 8.405735 9.670095 48 H 7.098054 9.902953 12.329524 6.221305 8.367905 6 7 8 9 10 6 N 0.000000 7 N 5.204625 0.000000 8 N 7.029302 2.251452 0.000000 9 N 7.589789 10.929835 13.017266 0.000000 10 C 3.206516 2.955253 4.401993 10.345375 0.000000 11 C 2.479903 4.452430 5.824903 10.010623 1.553470 12 C 3.579175 2.420419 3.594076 10.434320 1.543458 13 C 4.636370 3.280800 4.147255 11.761396 1.526422 14 C 2.980837 5.377154 6.881314 10.012636 2.539450 15 C 1.295314 4.924712 6.456569 8.845568 2.526197 16 C 5.505585 4.074078 4.245919 12.878059 2.557920 17 C 5.434310 3.597801 4.517261 12.114596 2.540626 18 C 1.375832 6.065487 7.817627 6.845012 4.390074 19 C 6.827081 4.960104 4.705838 14.160838 3.846156 20 C 6.769094 4.564898 4.953106 13.458434 3.829779 21 C 6.084189 2.197318 1.321159 12.486427 3.520830 22 C 2.309396 6.452812 7.903248 7.752071 4.739283 23 C 7.345306 5.140044 5.021092 14.398220 4.310249 24 C 2.448621 6.839887 8.752372 5.378741 5.506458 25 C 6.510246 1.320293 1.352130 12.080366 4.057653 26 C 3.734685 7.966490 9.785590 4.820146 6.773431 27 C 2.820812 6.752755 8.847842 4.820412 5.596286 28 C 4.865489 8.866546 10.774142 3.501954 7.878157 29 C 4.202282 7.789545 9.926890 3.501660 6.887912 30 C 5.056263 8.790796 10.842783 2.586243 7.931864 31 C 6.448705 9.944495 12.022110 1.159586 9.251731 32 H 3.318629 4.916727 5.905591 10.905242 2.132783 33 H 3.019181 2.715387 4.195970 9.467181 2.150701 34 H 3.978899 3.295434 3.911176 11.036065 2.194125 35 H 2.728371 5.317762 7.084800 9.208610 2.809905 36 H 4.013548 5.452103 6.765655 10.960579 2.750907 37 H 3.219032 6.383895 7.831050 10.050951 3.485432 38 H 3.790814 2.022646 4.123564 9.719088 1.926988 39 H 5.191966 3.546486 4.890357 11.396071 2.708411 40 H 7.568954 5.763618 5.188134 15.011838 4.704352 41 H 7.498670 5.171944 5.591872 13.846741 4.699460 42 H 6.387751 3.221642 2.148695 13.043395 3.915946 43 H 3.348770 7.282139 8.627441 7.722167 5.747024 44 H 7.240193 2.096561 2.144317 12.328408 4.891199 45 H 4.095046 8.302584 9.955699 5.620064 7.044240 46 H 2.439311 6.070854 8.223618 5.636787 4.841481 47 H 5.828652 9.780365 11.619044 3.483949 8.844175 48 H 4.828814 7.990509 10.192994 3.483507 7.232089 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053865 0.000000 15 C 1.500173 2.876679 3.848340 2.482303 0.000000 16 C 3.166209 3.065172 1.390071 3.838189 4.484123 17 C 3.538682 3.648949 1.392209 3.573295 4.871563 18 C 3.660041 4.401531 5.861305 4.259337 2.213818 19 C 4.436958 4.368954 2.443201 4.849398 5.816468 20 C 4.712738 4.803816 2.431764 4.633092 6.126480 21 C 4.793300 2.523224 3.432253 5.994419 5.377192 22 C 3.901908 4.474042 6.137318 4.769765 2.429245 23 C 5.049990 5.066193 2.783843 5.155510 6.497266 24 C 4.920036 5.545515 6.994403 5.290150 3.574140 25 C 5.581892 3.464105 3.998206 6.491667 6.157275 26 C 6.148231 6.642050 8.275872 6.582623 4.716053 27 C 5.194221 5.858416 7.019226 5.293075 4.109439 28 C 7.334995 7.787892 9.378127 7.641135 5.960172 29 C 6.552637 7.128947 8.285247 6.557587 5.491146 30 C 7.512742 8.005032 9.386614 7.634155 6.288140 31 C 8.884455 9.334668 10.684531 8.932032 7.696549 32 H 1.090399 2.801877 2.632335 2.152491 2.108865 33 H 2.847038 1.088493 3.444001 4.169690 2.625814 34 H 2.715828 1.085470 2.893233 4.193723 3.015677 35 H 2.153326 4.161708 3.516797 1.086999 2.720663 36 H 2.163783 4.222155 2.678455 1.088682 3.432408 37 H 2.157582 4.687469 3.994211 1.088447 2.727141 38 H 3.217930 2.428216 2.676499 3.756505 3.736839 39 H 3.718750 3.897131 2.125242 3.561656 4.885985 40 H 5.153797 5.039873 3.415774 5.639966 6.466157 41 H 5.587940 5.716722 3.414003 5.323913 6.974932 42 H 4.944824 2.859055 3.758610 6.230489 5.517232 43 H 4.933332 5.330101 7.130681 5.814603 3.485154 44 H 6.436050 4.443752 4.779769 7.212173 7.011276 45 H 6.334672 6.772627 8.533174 6.911547 4.843304 46 H 4.540589 5.304137 6.188357 4.506045 3.702658 47 H 8.272259 8.666148 10.353219 8.624346 6.853511 48 H 7.012702 7.594283 8.542614 6.864619 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619217 6.743745 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081504 2.420999 0.000000 21 C 3.411191 4.181962 6.837488 4.138592 4.803801 22 C 6.632004 7.218705 1.368586 7.986007 8.492540 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888509 7.715630 1.466494 9.231796 9.083904 25 C 4.525963 4.134927 7.348156 5.119650 4.765482 26 C 9.090188 9.062555 2.502832 10.451131 10.430093 27 C 8.093189 7.501549 2.474533 9.380406 8.865640 28 C 10.282686 10.052190 3.768504 11.633542 11.429613 29 C 9.409126 8.664371 3.750664 10.677800 10.015458 30 C 10.430347 9.878542 4.258801 11.741209 11.246264 31 C 11.773297 11.093280 5.685438 13.068109 12.448824 32 H 2.762545 3.831382 4.305309 3.980933 4.797673 33 H 4.117856 4.453413 3.632039 5.440120 5.703948 34 H 2.948166 4.200641 4.652259 4.234415 5.202571 35 H 4.557078 3.782181 4.045581 5.572172 4.940095 36 H 3.380209 2.937133 5.318560 4.155157 3.786874 37 H 4.559448 4.569075 4.300683 5.512996 5.517436 38 H 3.949048 2.841756 4.896188 4.994366 4.150330 39 H 3.343374 1.079620 6.517734 3.859914 2.142392 40 H 2.146494 3.859172 8.638275 1.078888 3.402966 41 H 3.828963 2.159402 8.837536 3.391557 1.079594 42 H 3.353968 4.695484 7.066795 4.018126 5.210589 43 H 7.544368 8.250335 2.210335 8.890064 9.512599 44 H 5.393437 4.647773 8.085990 5.858486 5.159871 45 H 9.205895 9.448163 2.733119 10.573893 10.793903 46 H 7.340245 6.554608 2.660499 8.578747 7.902915 47 H 11.206774 11.074421 4.640827 12.568408 12.452204 48 H 9.752118 8.752600 4.615231 10.962331 10.065368 21 22 23 24 25 21 C 0.000000 22 C 6.794855 0.000000 23 C 4.761394 8.801249 0.000000 24 C 7.897753 2.531738 9.738492 0.000000 25 C 2.087250 7.657516 5.201908 8.123946 0.000000 26 C 8.912030 3.017550 11.033365 1.399133 9.211107 27 C 8.144879 3.765027 9.693227 1.398743 8.035659 28 C 9.995921 4.397302 12.130001 2.417581 10.092664 29 C 9.316054 4.943855 10.919521 2.418359 9.028092 30 C 10.183275 5.202022 12.082845 2.792499 10.012903 31 C 11.438775 6.605202 13.347848 4.219155 11.126552 32 H 4.767295 4.221140 4.829878 5.677535 5.908267 33 H 3.238137 3.781269 6.088227 4.663606 3.880106 34 H 2.642262 4.407048 5.187303 5.938901 4.126775 35 H 6.316351 4.846945 5.700846 4.826869 6.494389 36 H 5.972324 5.788621 4.296140 6.344578 6.424866 37 H 6.863766 4.692655 5.909354 5.329422 7.510091 38 H 3.744353 5.590719 5.039705 5.600782 3.221235 39 H 4.667690 7.183081 3.362910 7.319401 4.212406 40 H 4.590468 8.503287 2.156440 9.960131 5.817966 41 H 5.634729 9.354095 2.137071 9.741054 5.273030 42 H 1.077113 6.822936 4.896175 8.239807 3.143660 43 H 7.510841 1.076284 9.768629 2.937796 8.441412 44 H 3.128142 8.504649 5.726858 8.733902 1.077067 45 H 8.999050 2.718873 11.276372 2.156666 9.516251 46 H 7.570033 4.027604 8.793647 2.139527 7.359057 47 H 10.825992 5.055028 13.115505 3.397024 10.980404 48 H 9.691001 5.882260 11.071101 3.398115 9.190992 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446643 1.426657 32 H 6.798887 6.118555 8.060098 7.492984 8.367612 33 H 5.703036 5.019610 6.813389 6.250764 7.054020 34 H 6.926570 6.458934 8.164624 7.770941 8.541783 35 H 6.179488 4.575997 7.105042 5.757861 6.928359 36 H 7.654754 6.269168 8.695749 7.498857 8.631320 37 H 6.517846 5.458026 7.591128 6.698815 7.673534 38 H 6.893541 5.307910 7.760128 6.386418 7.542547 39 H 8.694930 6.927784 9.576780 7.998600 9.270930 40 H 11.122732 10.214135 12.353512 11.538818 12.548574 41 H 11.112800 9.389704 12.037530 10.459816 11.744341 42 H 9.189167 8.640763 10.351871 9.866977 10.664760 43 H 2.907817 4.307816 4.240811 5.305470 5.281128 44 H 9.823845 8.506274 10.604113 9.391136 10.408786 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141610 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372395 3.318446 0.000000 34 H 9.911858 2.561014 1.772582 0.000000 35 H 8.163807 3.051389 4.246991 4.686942 0.000000 36 H 9.900555 2.502253 4.720188 4.512599 1.770709 37 H 8.970827 2.478025 4.895068 4.821553 1.768282 38 H 8.715582 4.021781 2.545519 3.482429 3.454949 39 H 10.417548 4.279220 4.488034 4.651782 3.449030 40 H 13.901904 4.516218 6.118420 4.701563 6.455068 41 H 12.882421 5.766751 6.551515 6.203973 5.486522 42 H 11.966200 4.685983 3.630048 2.540458 6.708435 43 H 6.613988 5.154434 4.596487 5.166906 5.905076 44 H 11.435246 6.842523 4.767329 5.174756 7.103102 45 H 4.570223 6.834379 5.857721 6.893432 6.666076 46 H 4.584427 5.546680 4.583434 6.002976 3.685504 47 H 2.667837 8.937480 7.673695 8.976866 8.132730 48 H 2.667356 8.015640 6.771203 8.334094 5.953146 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935824 4.793014 0.000000 39 H 3.063019 4.609918 2.380270 0.000000 40 H 4.976341 6.180871 5.966167 4.938723 0.000000 41 H 4.437157 6.202117 4.704955 2.493162 4.286208 42 H 6.206784 6.988929 4.556947 5.337469 4.234662 43 H 6.830253 5.665620 6.565832 8.234527 9.341558 44 H 7.102226 8.264601 3.738048 4.568015 6.585551 45 H 7.990459 6.771025 7.381297 9.192133 11.158467 46 H 5.410905 4.801475 4.454220 5.926757 9.462296 47 H 9.691129 8.522476 8.767271 10.625001 13.251750 48 H 7.718601 7.074480 6.512889 7.983331 11.879012 41 42 43 44 45 41 H 0.000000 42 H 6.127758 0.000000 43 H 10.392975 7.469430 0.000000 44 H 5.467082 4.156406 9.292237 0.000000 45 H 11.550014 9.156979 2.243608 10.206056 0.000000 46 H 8.379824 8.124991 4.776836 7.802333 4.282164 47 H 13.082069 11.137137 4.688177 11.499407 2.448148 48 H 10.403711 10.326824 6.323737 9.446181 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901104 0.0620181 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3308473354 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2910318597 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2786. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 3306 2786. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1714. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3036 370. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000633 -0.000003182 -0.000001988 2 9 0.000000404 -0.000003327 -0.000000839 3 9 0.000000039 0.000000040 -0.000000570 4 8 -0.000000258 0.000001494 0.000000595 5 7 -0.000000786 -0.000001815 0.000002944 6 7 0.000000237 0.000000164 -0.000001392 7 7 -0.000000758 -0.000000051 0.000004039 8 7 -0.000000919 -0.000002205 0.000005115 9 7 -0.000000449 0.000004717 0.000000405 10 6 -0.000000016 -0.000000332 0.000000071 11 6 0.000000464 -0.000000649 -0.000001873 12 6 -0.000000139 -0.000001899 0.000001339 13 6 0.000000033 -0.000000195 -0.000000102 14 6 0.000000583 0.000001056 -0.000003048 15 6 0.000000533 -0.000001080 -0.000001758 16 6 0.000000358 -0.000001653 -0.000000564 17 6 -0.000000113 0.000001419 0.000000165 18 6 0.000000348 -0.000000650 -0.000001359 19 6 0.000000145 -0.000001690 -0.000000741 20 6 -0.000000059 0.000001540 -0.000000012 21 6 -0.000000401 -0.000002846 0.000003740 22 6 0.000000476 -0.000002568 -0.000001636 23 6 0.000000158 -0.000000037 -0.000000307 24 6 0.000000156 0.000000481 -0.000001039 25 6 -0.000001085 -0.000000545 0.000004986 26 6 0.000000212 -0.000000229 -0.000001017 27 6 -0.000000044 0.000002309 -0.000000503 28 6 0.000000051 0.000000853 -0.000000685 29 6 -0.000000183 0.000003428 -0.000000229 30 6 -0.000000138 0.000002672 -0.000000266 31 6 -0.000000137 0.000003970 0.000000012 32 1 0.000000613 -0.000001814 -0.000002344 33 1 -0.000000237 -0.000001626 0.000001625 34 1 0.000000039 -0.000003159 0.000000804 35 1 0.000000392 0.000002196 -0.000002579 36 1 0.000000577 0.000001330 -0.000003197 37 1 0.000000900 0.000000717 -0.000004425 38 1 -0.000000467 0.000001416 0.000001883 39 1 -0.000000276 0.000002608 0.000000463 40 1 0.000000430 -0.000002884 -0.000001006 41 1 -0.000000242 0.000002784 0.000000248 42 1 -0.000000385 -0.000004171 0.000003026 43 1 0.000000581 -0.000003429 -0.000001681 44 1 -0.000001374 0.000000472 0.000006202 45 1 0.000000389 -0.000001649 -0.000001334 46 1 -0.000000092 0.000002861 -0.000000553 47 1 0.000000149 0.000000309 -0.000000703 48 1 -0.000000338 0.000004850 0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006202 RMS 0.000001818 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 220 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= 9.09D-13 DEPred=-5.92D-12 R=-1.54D-01 Trust test=-1.54D-01 RLast= 8.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-1.49919146D-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= 1.41320465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002562 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 -0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 -0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 -0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 -0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 -0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 -0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 -0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 -0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 -0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00559 D85 0.00358 -0.00000 0.00000 -0.00000 -0.00000 0.00358 D86 -3.13963 0.00000 0.00000 0.00000 0.00000 -3.13963 D87 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D88 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D89 -3.07212 0.00000 0.00000 0.00004 0.00004 -3.07208 D90 0.06916 0.00000 0.00000 0.00004 0.00004 0.06920 D91 0.07129 0.00000 0.00000 0.00004 0.00004 0.07134 D92 -3.07060 0.00000 0.00000 0.00004 0.00004 -3.07056 D93 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D94 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D95 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D96 3.13806 0.00000 0.00000 0.00000 0.00000 3.13806 D97 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D98 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D99 -0.00204 -0.00000 0.00000 0.00000 0.00000 -0.00204 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13968 -0.00000 0.00000 0.00000 0.00000 -3.13968 D102 0.00713 0.00000 0.00000 0.00000 0.00000 0.00713 D103 0.00222 -0.00000 0.00000 0.00000 0.00000 0.00222 D104 -3.13416 0.00000 0.00000 0.00000 0.00000 -3.13415 D105 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D106 0.00050 0.00000 0.00000 -0.00000 -0.00000 0.00050 D107 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D108 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D109 -0.00166 0.00000 0.00000 -0.00000 -0.00000 -0.00167 D110 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D111 3.13478 0.00000 0.00000 -0.00000 -0.00000 3.13478 D112 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D113 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D114 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D115 3.13999 -0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D120 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-6.878827D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747129 -1.563771 2.599351 2 9 0 -3.557640 -0.956618 1.729432 3 9 0 -6.923131 -0.957277 -1.513398 4 8 0 -0.782904 0.324087 -1.209764 5 7 0 -2.191444 1.985875 0.816340 6 7 0 1.565466 -1.040961 0.233169 7 7 0 -1.983727 2.729470 -0.291365 8 7 0 -3.807500 3.454273 0.812060 9 7 0 8.668233 0.759160 -1.745505 10 6 0 -1.504158 -0.181154 -0.113051 11 6 0 -0.862871 -1.542496 0.272657 12 6 0 -1.381599 0.814055 1.060321 13 6 0 -2.968662 -0.393864 -0.487143 14 6 0 -0.774670 -2.470214 -0.935765 15 6 0 0.493708 -1.360424 0.886711 16 6 0 -3.929639 -0.773781 0.442632 17 6 0 -3.407236 -0.212311 -1.795936 18 6 0 2.658687 -0.932242 1.061398 19 6 0 -5.260512 -0.969854 0.133253 20 6 0 -4.733913 -0.398504 -2.159669 21 6 0 -3.287263 2.421194 1.450463 22 6 0 2.399402 -1.179313 2.382291 23 6 0 -5.637026 -0.774497 -1.183371 24 6 0 3.956221 -0.572928 0.480104 25 6 0 -2.977918 3.597058 -0.246082 26 6 0 5.120891 -0.526515 1.254030 27 6 0 4.038275 -0.268051 -0.882540 28 6 0 6.333163 -0.183587 0.688084 29 6 0 5.245830 0.075491 -1.460236 30 6 0 6.401976 0.119881 -0.675900 31 6 0 7.652162 0.472723 -1.265721 32 1 0 -1.515927 -1.984387 1.025798 33 1 0 -0.339406 1.116157 1.146254 34 1 0 -1.705983 0.376730 1.999346 35 1 0 -0.102079 -2.047189 -1.677545 36 1 0 -1.756507 -2.606817 -1.385834 37 1 0 -0.393717 -3.443805 -0.632925 38 1 0 -1.027709 1.259999 -1.300214 39 1 0 -2.679610 0.076294 -2.539473 40 1 0 -5.971671 -1.260268 0.890822 41 1 0 -5.066801 -0.256791 -3.176834 42 1 0 -3.654539 1.967366 2.355626 43 1 0 3.074139 -1.158214 3.220546 44 1 0 -3.100053 4.356493 -1.000015 45 1 0 5.085388 -0.764369 2.307544 46 1 0 3.139032 -0.303951 -1.478832 47 1 0 7.227479 -0.151383 1.293086 48 1 0 5.300232 0.310045 -2.513418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433556 0.000000 3 F 8.724416 4.673594 0.000000 4 O 4.518226 4.240075 6.279847 0.000000 5 N 4.941085 3.370236 6.039759 2.974999 0.000000 6 N 2.557699 5.337802 8.666821 3.075753 4.859651 7 N 5.851986 4.488660 6.283565 2.841004 1.350219 8 N 7.008554 4.512202 5.880195 4.799377 2.183541 9 N 9.328327 12.825406 15.687277 9.476301 11.224993 10 C 3.786429 2.865811 5.650541 1.406505 2.456042 11 C 2.829498 3.118850 6.345016 2.384974 3.809212 12 C 3.543184 2.884120 6.361622 2.398289 1.445178 13 C 4.970133 2.361524 4.124132 2.411467 2.822462 14 C 3.954055 4.139948 6.358162 2.807714 4.993380 15 C 1.743190 4.157723 7.805931 2.976999 4.291003 16 C 5.210344 1.351913 3.580603 3.719902 3.282785 17 C 6.197075 3.606222 3.605042 2.741977 3.624107 18 C 2.533413 6.252166 9.921766 4.310579 5.665619 19 C 6.521206 2.334039 2.340068 4.850459 4.315335 20 C 7.351730 4.101246 2.350015 4.127339 4.583235 21 C 5.785862 3.400080 5.780838 4.212657 1.338818 22 C 1.710243 5.996846 10.106202 5.028930 5.791932 23 C 7.462531 3.583495 1.340296 4.976956 4.846703 24 C 3.971303 7.626673 11.067162 5.110733 6.667406 25 C 6.971845 4.997469 6.157334 4.056982 2.084033 26 C 4.692077 8.702177 12.365383 6.453573 7.744283 27 C 4.963275 8.061913 11.001156 4.868415 6.839282 28 C 6.063137 9.975468 13.460106 7.382274 8.797269 29 C 6.277400 9.420207 12.212823 6.039053 8.009083 30 C 6.748278 10.302350 13.394781 7.207580 8.919394 31 C 8.171021 11.690749 14.647369 8.436561 10.174536 32 H 2.788263 2.391652 6.061380 3.296075 4.032762 33 H 3.236366 3.872147 7.397183 2.524853 2.072510 34 H 3.184856 2.297674 6.429431 3.339645 2.055364 35 H 4.387105 4.973705 6.909530 2.511034 5.181748 36 H 4.820564 3.958803 5.425059 3.093397 5.111904 37 H 3.909433 4.666608 7.042109 3.831608 5.900306 38 H 5.131310 4.526886 6.302203 0.971618 2.522098 39 H 6.390607 4.478994 4.486488 2.329597 3.891822 40 H 6.939269 2.573523 2.603335 5.817727 4.983282 41 H 8.299054 5.180616 2.589143 4.749585 5.407649 42 H 5.648274 2.991854 5.848640 4.864016 2.123768 43 H 2.442404 6.800334 11.063273 6.058188 6.587250 44 H 7.925009 5.990694 6.566251 4.655478 3.121626 45 H 4.420938 8.664473 12.603228 6.927701 7.920847 46 H 4.892844 7.454150 10.083411 3.981007 6.238998 47 H 6.759890 10.823936 14.448723 8.405746 9.670123 48 H 7.098053 9.902934 12.329508 6.221275 8.367850 6 7 8 9 10 6 N 0.000000 7 N 5.204620 0.000000 8 N 7.029297 2.251451 0.000000 9 N 7.589788 10.929817 13.017246 0.000000 10 C 3.206513 2.955253 4.401994 10.345367 0.000000 11 C 2.479903 4.452430 5.824904 10.010621 1.553470 12 C 3.579170 2.420420 3.594076 10.434308 1.543458 13 C 4.636367 3.280799 4.147257 11.761388 1.526422 14 C 2.980839 5.377154 6.881315 10.012639 2.539449 15 C 1.295314 4.924712 6.456569 8.845567 2.526196 16 C 5.505583 4.074076 4.245920 12.878052 2.557919 17 C 5.434307 3.597803 4.517266 12.114588 2.540626 18 C 1.375832 6.065486 7.817625 6.845012 4.390073 19 C 6.827080 4.960103 4.705840 14.160832 3.846155 20 C 6.769092 4.564899 4.953111 13.458426 3.829779 21 C 6.084185 2.197318 1.321159 12.486410 3.520831 22 C 2.309396 6.452817 7.903251 7.752072 4.739285 23 C 7.345304 5.140044 5.021096 14.398213 4.310249 24 C 2.448620 6.839882 8.752366 5.378741 5.506455 25 C 6.510242 1.320293 1.352130 12.080346 4.057654 26 C 3.734683 7.966511 9.785611 4.820146 6.773437 27 C 2.820812 6.752713 8.847799 4.820413 5.596269 28 C 4.865488 8.866560 10.774156 3.501954 7.878161 29 C 4.202281 7.789503 9.926846 3.501660 6.887896 30 C 5.056262 8.790782 10.842767 2.586243 7.931858 31 C 6.448704 9.944478 12.022091 1.159586 9.251724 32 H 3.318629 4.916727 5.905592 10.905241 2.132782 33 H 3.019176 2.715386 4.195969 9.467168 2.150700 34 H 3.978895 3.295434 3.911176 11.036055 2.194125 35 H 2.728375 5.317760 7.084799 9.208614 2.809903 36 H 4.013550 5.452106 6.765658 10.960582 2.750909 37 H 3.219033 6.383895 7.831052 10.050954 3.485432 38 H 3.790811 2.022645 4.123564 9.719075 1.926988 39 H 5.191963 3.546489 4.890363 11.396062 2.708411 40 H 7.568953 5.763616 5.188134 15.011832 4.704351 41 H 7.498668 5.171946 5.591879 13.846733 4.699460 42 H 6.387747 3.221642 2.148695 13.043379 3.915947 43 H 3.348770 7.282144 8.627445 7.722168 5.747026 44 H 7.240189 2.096561 2.144317 12.328386 4.891199 45 H 4.095043 8.302628 9.955746 5.620065 7.044255 46 H 2.439312 6.070782 8.223549 5.636788 4.841451 47 H 5.828650 9.780395 11.619075 3.483948 8.844184 48 H 4.828813 7.990445 10.192927 3.483507 7.232065 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053864 0.000000 15 C 1.500173 2.876678 3.848339 2.482303 0.000000 16 C 3.166209 3.065171 1.390071 3.838189 4.484123 17 C 3.538681 3.648950 1.392209 3.573293 4.871562 18 C 3.660040 4.401530 5.861304 4.259337 2.213818 19 C 4.436958 4.368954 2.443201 4.849398 5.816468 20 C 4.712737 4.803816 2.431764 4.633091 6.126479 21 C 4.793301 2.523224 3.432255 5.994420 5.377192 22 C 3.901907 4.474046 6.137319 4.769764 2.429245 23 C 5.049990 5.066193 2.783843 5.155509 6.497265 24 C 4.920035 5.545511 6.994400 5.290151 3.574139 25 C 5.581893 3.464106 3.998206 6.491667 6.157275 26 C 6.148229 6.642065 8.275877 6.582613 4.716052 27 C 5.194220 5.858387 7.019211 5.293089 4.109438 28 C 7.334993 7.787901 9.378130 7.641128 5.960170 29 C 6.552635 7.128920 8.285232 6.557598 5.491145 30 C 7.512740 8.005022 9.386608 7.634157 6.288138 31 C 8.884453 9.334657 10.684524 8.932034 7.696548 32 H 1.090399 2.801876 2.632335 2.152491 2.108864 33 H 2.847038 1.088493 3.444000 4.169689 2.625813 34 H 2.715828 1.085470 2.893234 4.193722 3.015676 35 H 2.153325 4.161707 3.516794 1.086999 2.720665 36 H 2.163783 4.222156 2.678456 1.088682 3.432408 37 H 2.157582 4.687468 3.994212 1.088447 2.727140 38 H 3.217930 2.428216 2.676499 3.756506 3.736840 39 H 3.718749 3.897132 2.125242 3.561654 4.885984 40 H 5.153797 5.039872 3.415774 5.639966 6.466156 41 H 5.587938 5.716722 3.414003 5.323911 6.974931 42 H 4.944825 2.859055 3.758613 6.230490 5.517232 43 H 4.933332 5.330104 7.130682 5.814601 3.485154 44 H 6.436051 4.443753 4.779770 7.212175 7.011276 45 H 6.334669 6.772658 8.533186 6.911529 4.843302 46 H 4.540588 5.304087 6.188332 4.506071 3.702656 47 H 8.272257 8.666168 10.353226 8.624334 6.853509 48 H 7.012700 7.594241 8.542592 6.864638 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619216 6.743744 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081503 2.420999 0.000000 21 C 3.411192 4.181967 6.837486 4.138594 4.803806 22 C 6.632005 7.218705 1.368586 7.986008 8.492540 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888506 7.715626 1.466493 9.231794 9.083900 25 C 4.525962 4.134930 7.348155 5.119649 4.765485 26 C 9.090193 9.062558 2.502832 10.451135 10.430095 27 C 8.093176 7.501535 2.474532 9.380395 8.865628 28 C 10.282689 10.052191 3.768504 11.633544 11.429613 29 C 9.409113 8.664356 3.750663 10.677789 10.015445 30 C 10.430341 9.878535 4.258800 11.741204 11.246258 31 C 11.773290 11.093272 5.685438 13.068103 12.448817 32 H 2.762545 3.831381 4.305308 3.980933 4.797672 33 H 4.117854 4.453413 3.632038 5.440120 5.703948 34 H 2.948166 4.200642 4.652257 4.234415 5.202572 35 H 4.557076 3.782176 4.045584 5.572170 4.940090 36 H 3.380210 2.937133 5.318561 4.155157 3.786874 37 H 4.559451 4.569074 4.300680 5.512998 5.517436 38 H 3.949047 2.841757 4.896188 4.994366 4.150330 39 H 3.343374 1.079620 6.517732 3.859914 2.142392 40 H 2.146494 3.859172 8.638274 1.078888 3.402966 41 H 3.828962 2.159402 8.837535 3.391557 1.079593 42 H 3.353970 4.695489 7.066793 4.018128 5.210594 43 H 7.544369 8.250336 2.210335 8.890066 9.512599 44 H 5.393436 4.647776 8.085990 5.858486 5.159874 45 H 9.205906 9.448173 2.733119 10.573902 10.793911 46 H 7.340224 6.554585 2.660498 8.578729 7.902895 47 H 11.206781 11.074426 4.640827 12.568414 12.452208 48 H 9.752099 8.752579 4.615230 10.962314 10.065349 21 22 23 24 25 21 C 0.000000 22 C 6.794858 0.000000 23 C 4.761398 8.801249 0.000000 24 C 7.897747 2.531739 9.738489 0.000000 25 C 2.087251 7.657521 5.201909 8.123941 0.000000 26 C 8.912049 3.017552 11.033368 1.399133 9.211129 27 C 8.144841 3.765026 9.693216 1.398743 8.035615 28 C 9.995934 4.397304 12.130002 2.417581 10.092679 29 C 9.316016 4.943854 10.919509 2.418359 9.028047 30 C 10.183261 5.202022 12.082839 2.792499 10.012888 31 C 11.438759 6.605202 13.347841 4.219156 11.126533 32 H 4.767296 4.221140 4.829877 5.677535 5.908267 33 H 3.238136 3.781274 6.088227 4.663601 3.880105 34 H 2.642262 4.407051 5.187303 5.938896 4.126775 35 H 6.316350 4.846946 5.700842 4.826872 6.494387 36 H 5.972327 5.788619 4.296140 6.344579 6.424869 37 H 6.863768 4.692650 5.909355 5.329421 7.510092 38 H 3.744353 5.590722 5.039705 5.600778 3.221235 39 H 4.667696 7.183082 3.362910 7.319398 4.212411 40 H 4.590469 8.503288 2.156441 9.960129 5.817965 41 H 5.634735 9.354096 2.137071 9.741050 5.273034 42 H 1.077113 6.822939 4.896179 8.239802 3.143660 43 H 7.510844 1.076284 9.768629 2.937797 8.441416 44 H 3.128142 8.504654 5.726859 8.733896 1.077067 45 H 8.999093 2.718876 11.276380 2.156665 9.516299 46 H 7.569970 4.027602 8.793629 2.139527 7.358983 47 H 10.826020 5.055030 13.115510 3.397024 10.980436 48 H 9.690943 5.882259 11.071083 3.398115 9.190922 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798885 6.118556 8.060096 7.492985 8.367611 33 H 5.703054 5.019574 6.813401 6.250731 7.054009 34 H 6.926583 6.458909 8.164632 7.770917 8.541774 35 H 6.179482 4.576013 7.105037 5.757875 6.928363 36 H 7.654746 6.269181 8.695743 7.498869 8.631323 37 H 6.517828 5.458047 7.591114 6.698834 7.673536 38 H 6.893554 5.307880 7.760136 6.386389 7.542537 39 H 8.694933 6.927769 9.576781 7.998584 9.270923 40 H 11.122736 10.214124 12.353513 11.538806 12.548569 41 H 11.112803 9.389692 12.037530 10.459803 11.744335 42 H 9.189185 8.640728 10.351883 9.866942 10.664747 43 H 2.907821 4.307814 4.240814 5.305468 5.281129 44 H 9.823869 8.506229 10.604130 9.391088 10.408770 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372382 3.318446 0.000000 34 H 9.911849 2.561013 1.772583 0.000000 35 H 8.163811 3.051389 4.246990 4.686941 0.000000 36 H 9.900558 2.502252 4.720189 4.512599 1.770709 37 H 8.970830 2.478027 4.895067 4.821553 1.768282 38 H 8.715570 4.021782 2.545518 3.482429 3.454948 39 H 10.417539 4.279219 4.488034 4.651783 3.449024 40 H 13.901898 4.516218 6.118419 4.701562 6.455065 41 H 12.882413 5.766750 6.551515 6.203974 5.486516 42 H 11.966185 4.685984 3.630047 2.540458 6.708435 43 H 6.613988 5.154434 4.596492 5.166908 5.905077 44 H 11.435226 6.842524 4.767329 5.174757 7.103101 45 H 4.570224 6.834375 5.857761 6.893461 6.666061 46 H 4.584428 5.546682 4.583374 6.002934 3.685535 47 H 2.667837 8.937477 7.673719 8.976883 8.132721 48 H 2.667356 8.015641 6.771155 8.334058 5.953167 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935829 4.793015 0.000000 39 H 3.063019 4.609916 2.380272 0.000000 40 H 4.976341 6.180874 5.966166 4.938723 0.000000 41 H 4.437156 6.202116 4.704956 2.493162 4.286208 42 H 6.206787 6.988931 4.556947 5.337474 4.234663 43 H 6.830251 5.665615 6.565835 8.234528 9.341558 44 H 7.102230 8.264603 3.738048 4.568020 6.585549 45 H 7.990443 6.770992 7.381324 9.192142 11.158475 46 H 5.410928 4.801516 4.454165 5.926732 9.462279 47 H 9.691118 8.522452 8.767288 10.625006 13.251755 48 H 7.718620 7.074511 6.512843 7.983308 11.878996 41 42 43 44 45 41 H 0.000000 42 H 6.127763 0.000000 43 H 10.392976 7.469433 0.000000 44 H 5.467086 4.156406 9.292242 0.000000 45 H 11.550021 9.157019 2.243615 10.206107 0.000000 46 H 8.379806 8.124934 4.776832 7.802256 4.282163 47 H 13.082072 11.137163 4.688181 11.499442 2.448148 48 H 10.403692 10.326772 6.323735 9.446106 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901100 0.0620182 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3311713664 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2913558893 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2032. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 2315 2229. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 828. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3314 2778. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 3 cycles NFock= 3 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 0.000000630 -0.000003349 -0.000001999 2 9 0.000000392 -0.000003304 -0.000000818 3 9 0.000000217 0.000000058 -0.000000482 4 8 -0.000000162 0.000001207 0.000000674 5 7 -0.000000268 -0.000001708 0.000003193 6 7 0.000000355 0.000000090 -0.000001346 7 7 -0.000000779 -0.000000236 0.000003604 8 7 -0.000000803 -0.000002295 0.000005045 9 7 -0.000000393 0.000004823 0.000000369 10 6 0.000000083 -0.000000227 -0.000000051 11 6 0.000000402 -0.000000614 -0.000001843 12 6 -0.000000134 -0.000001823 0.000001319 13 6 0.000000078 -0.000000194 -0.000000101 14 6 0.000000603 0.000000997 -0.000003140 15 6 0.000000411 -0.000000986 -0.000001731 16 6 0.000000019 -0.000001796 -0.000000495 17 6 -0.000000184 0.000001427 0.000000052 18 6 0.000000240 -0.000000698 -0.000001438 19 6 0.000000399 -0.000001651 -0.000000669 20 6 -0.000000180 0.000001509 0.000000065 21 6 -0.000000993 -0.000002649 0.000003485 22 6 0.000000582 -0.000002404 -0.000001655 23 6 0.000000008 -0.000000025 -0.000000490 24 6 0.000000227 0.000000477 -0.000000893 25 6 -0.000001218 -0.000000442 0.000005520 26 6 0.000000209 -0.000000234 -0.000000991 27 6 -0.000000039 0.000002306 -0.000000662 28 6 0.000000105 0.000000882 -0.000000584 29 6 -0.000000230 0.000003411 -0.000000276 30 6 -0.000000154 0.000002743 -0.000000295 31 6 -0.000000238 0.000003765 0.000000078 32 1 0.000000623 -0.000001788 -0.000002403 33 1 -0.000000225 -0.000001616 0.000001669 34 1 0.000000034 -0.000003141 0.000000781 35 1 0.000000411 0.000002195 -0.000002580 36 1 0.000000598 0.000001352 -0.000003169 37 1 0.000000882 0.000000739 -0.000004409 38 1 -0.000000554 0.000001488 0.000001923 39 1 -0.000000256 0.000002628 0.000000470 40 1 0.000000392 -0.000002885 -0.000001037 41 1 -0.000000220 0.000002791 0.000000231 42 1 -0.000000325 -0.000004195 0.000003090 43 1 0.000000595 -0.000003423 -0.000001672 44 1 -0.000001302 0.000000395 0.000006210 45 1 0.000000401 -0.000001613 -0.000001360 46 1 -0.000000043 0.000002838 -0.000000540 47 1 0.000000139 0.000000338 -0.000000702 48 1 -0.000000331 0.000004836 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006210 RMS 0.000001818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000047 Search for a local minimum. Step number 221 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= 4.55D-12 DEPred=-6.88D-12 R=-6.61D-01 Trust test=-6.61D-01 RLast= 8.36D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-3.06349505D-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= 1.41320465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003855 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 -0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 -0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 -0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 -0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 -0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 -0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 0.00000 0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 -0.00000 0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 0.00000 0.00000 0.00000 0.00000 2.64378 R48 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69599 0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 -0.00000 0.00000 0.00000 0.00000 1.56033 A2 1.86440 -0.00000 0.00000 -0.00000 -0.00000 1.86440 A3 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A4 1.91285 -0.00000 0.00000 -0.00000 -0.00000 1.91285 A5 2.26836 -0.00000 0.00000 -0.00000 -0.00000 2.26836 A6 1.95327 0.00000 0.00000 0.00000 0.00000 1.95327 A7 1.79047 -0.00000 0.00000 -0.00000 -0.00000 1.79047 A8 1.79172 0.00000 0.00000 -0.00000 -0.00000 1.79172 A9 1.87204 -0.00000 0.00000 -0.00000 -0.00000 1.87203 A10 1.89699 0.00000 0.00000 0.00000 0.00000 1.89699 A11 1.92939 -0.00000 0.00000 0.00000 0.00000 1.92939 A12 1.92145 -0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91219 0.00000 0.00000 -0.00000 -0.00000 1.91219 A14 1.93088 -0.00000 0.00000 -0.00000 -0.00000 1.93088 A15 1.93906 0.00000 0.00000 -0.00000 -0.00000 1.93906 A16 1.94826 -0.00000 0.00000 0.00000 0.00000 1.94826 A17 1.85396 -0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92373 0.00000 0.00000 -0.00000 -0.00000 1.92373 A19 1.91261 -0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.88394 0.00000 0.00000 0.00000 0.00000 1.88394 A21 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A22 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A23 1.88101 -0.00000 0.00000 -0.00000 -0.00000 1.88101 A24 1.89125 -0.00000 0.00000 0.00000 0.00000 1.89126 A25 1.95427 -0.00000 0.00000 -0.00000 -0.00000 1.95427 A26 1.90673 0.00000 0.00000 -0.00000 -0.00000 1.90673 A27 2.13819 0.00000 0.00000 0.00000 0.00000 2.13819 A28 2.11118 -0.00000 0.00000 -0.00000 -0.00000 2.11118 A29 2.03382 -0.00000 0.00000 -0.00000 -0.00000 2.03382 A30 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A31 1.93000 -0.00000 0.00000 -0.00000 -0.00000 1.93000 A32 1.92164 -0.00000 0.00000 -0.00000 -0.00000 1.92164 A33 1.90154 0.00000 0.00000 0.00000 0.00000 1.90154 A34 1.89801 0.00000 0.00000 0.00000 0.00000 1.89801 A35 1.89487 0.00000 0.00000 0.00000 0.00000 1.89487 A36 1.98688 -0.00000 0.00000 -0.00000 -0.00000 1.98688 A37 2.11701 0.00000 0.00000 -0.00000 -0.00000 2.11701 A38 2.17928 -0.00000 0.00000 0.00000 0.00000 2.17928 A39 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A40 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 A41 2.15969 -0.00000 0.00000 -0.00000 -0.00000 2.15969 A42 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A43 2.06007 -0.00000 0.00000 -0.00000 -0.00000 2.06007 A44 2.09382 0.00000 0.00000 -0.00000 -0.00000 2.09382 A45 2.00006 0.00000 0.00000 -0.00000 -0.00000 2.00006 A46 2.07577 0.00000 0.00000 0.00000 0.00000 2.07577 A47 2.20735 -0.00000 0.00000 -0.00000 -0.00000 2.20735 A48 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 A49 2.11342 0.00000 0.00000 0.00000 0.00000 2.11342 A50 2.12580 -0.00000 0.00000 -0.00000 -0.00000 2.12580 A51 2.06677 -0.00000 0.00000 -0.00000 -0.00000 2.06677 A52 2.12228 -0.00000 0.00000 -0.00000 -0.00000 2.12228 A53 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A54 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A55 2.14138 -0.00000 0.00000 -0.00000 -0.00000 2.14138 A56 2.21589 0.00000 0.00000 0.00000 0.00000 2.21589 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10740 0.00000 0.00000 -0.00000 -0.00000 2.10740 A59 2.25156 0.00000 0.00000 0.00000 0.00000 2.25156 A60 2.06724 -0.00000 0.00000 -0.00000 -0.00000 2.06724 A61 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A62 2.13285 0.00000 0.00000 -0.00000 -0.00000 2.13285 A63 2.12396 -0.00000 0.00000 -0.00000 -0.00000 2.12396 A64 2.08456 -0.00000 0.00000 0.00000 0.00000 2.08457 A65 2.07466 0.00000 0.00000 -0.00000 -0.00000 2.07466 A66 2.00363 0.00000 0.00000 0.00000 0.00000 2.00363 A67 2.12317 -0.00000 0.00000 -0.00000 -0.00000 2.12317 A68 2.15637 -0.00000 0.00000 0.00000 0.00000 2.15637 A69 2.10857 -0.00000 0.00000 0.00000 0.00000 2.10857 A70 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A71 2.07486 -0.00000 0.00000 -0.00000 -0.00000 2.07486 A72 2.10908 0.00000 0.00000 0.00000 0.00000 2.10908 A73 2.07370 0.00000 0.00000 0.00000 0.00000 2.07370 A74 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A75 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A76 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A77 2.09308 0.00000 0.00000 0.00000 0.00000 2.09308 A78 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A79 2.10072 0.00000 0.00000 0.00000 0.00000 2.10072 A80 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A81 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A82 2.09419 -0.00000 0.00000 -0.00000 -0.00000 2.09419 A83 2.09518 -0.00000 0.00000 0.00000 0.00000 2.09518 A84 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A85 3.14203 -0.00000 0.00000 -0.00000 -0.00000 3.14202 D1 0.00568 0.00000 0.00000 0.00000 0.00000 0.00568 D2 -3.13061 0.00000 0.00000 0.00000 0.00000 -3.13060 D3 -0.00497 -0.00000 0.00000 -0.00000 -0.00000 -0.00497 D4 3.13808 -0.00000 0.00000 0.00001 0.00001 3.13809 D5 -2.89022 0.00000 0.00000 -0.00000 -0.00000 -2.89022 D6 -0.81325 -0.00000 0.00000 -0.00000 -0.00000 -0.81325 D7 1.30911 -0.00000 0.00000 -0.00000 -0.00000 1.30911 D8 3.02681 0.00000 0.00000 -0.00000 -0.00000 3.02681 D9 0.01442 0.00000 0.00000 0.00000 0.00000 0.01442 D10 -1.01124 -0.00000 0.00000 0.00000 0.00000 -1.01124 D11 1.06462 0.00000 0.00000 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0.00000 -0.00001 -0.00001 0.00713 D103 0.00222 0.00000 0.00000 -0.00000 -0.00000 0.00222 D104 -3.13415 -0.00000 0.00000 -0.00001 -0.00001 -3.13416 D105 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D106 0.00050 -0.00000 0.00000 0.00000 0.00000 0.00051 D107 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D108 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D109 -0.00167 -0.00000 0.00000 0.00000 0.00000 -0.00166 D110 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D111 3.13478 -0.00000 0.00000 0.00001 0.00001 3.13479 D112 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D113 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D114 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D115 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13902 0.00000 0.00000 0.00000 0.00000 3.13903 D120 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D121 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000259 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.508945D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563774 2.599340 2 9 0 -3.557639 -0.956634 1.729427 3 9 0 -6.923134 -0.957270 -1.513398 4 8 0 -0.782907 0.324099 -1.209762 5 7 0 -2.191447 1.985871 0.816356 6 7 0 1.565468 -1.040962 0.233160 7 7 0 -1.983734 2.729475 -0.291345 8 7 0 -3.807509 3.454264 0.812086 9 7 0 8.668246 0.759140 -1.745501 10 6 0 -1.504159 -0.181150 -0.113052 11 6 0 -0.862870 -1.542494 0.272645 12 6 0 -1.381600 0.814051 1.060327 13 6 0 -2.968664 -0.393860 -0.487144 14 6 0 -0.774667 -2.470202 -0.935784 15 6 0 0.493709 -1.360425 0.886700 16 6 0 -3.929640 -0.773786 0.442629 17 6 0 -3.407240 -0.212295 -1.795934 18 6 0 2.658687 -0.932241 1.061391 19 6 0 -5.260512 -0.969858 0.133250 20 6 0 -4.733918 -0.398487 -2.159668 21 6 0 -3.287269 2.421181 1.450481 22 6 0 2.399400 -1.179311 2.382283 23 6 0 -5.637029 -0.774490 -1.183372 24 6 0 3.956223 -0.572928 0.480100 25 6 0 -2.977927 3.597059 -0.246054 26 6 0 5.120879 -0.526447 1.254044 27 6 0 4.038295 -0.268124 -0.882560 28 6 0 6.333154 -0.183524 0.688100 29 6 0 5.245853 0.075412 -1.460254 30 6 0 6.401984 0.119869 -0.675900 31 6 0 7.652173 0.472705 -1.265718 32 1 0 -1.515926 -1.984392 1.025782 33 1 0 -0.339408 1.116153 1.146262 34 1 0 -1.705983 0.376719 1.999349 35 1 0 -0.102073 -2.047173 -1.677559 36 1 0 -1.756504 -2.606800 -1.385858 37 1 0 -0.393718 -3.443797 -0.632951 38 1 0 -1.027714 1.260011 -1.300206 39 1 0 -2.679616 0.076318 -2.539469 40 1 0 -5.971671 -1.260280 0.890817 41 1 0 -5.066807 -0.256765 -3.176831 42 1 0 -3.654543 1.967345 2.355642 43 1 0 3.074136 -1.158217 3.220539 44 1 0 -3.100063 4.356500 -0.999981 45 1 0 5.085362 -0.764237 2.307571 46 1 0 3.139064 -0.304076 -1.478866 47 1 0 7.227458 -0.151265 1.293116 48 1 0 5.300269 0.309908 -2.513448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433552 0.000000 3 F 8.724413 4.673594 0.000000 4 O 4.518222 4.240076 6.279848 0.000000 5 N 4.941077 3.370239 6.039759 2.975001 0.000000 6 N 2.557699 5.337804 8.666824 3.075757 4.859656 7 N 5.851978 4.488663 6.283564 2.841005 1.350219 8 N 7.008545 4.512202 5.880189 4.799377 2.183541 9 N 9.328327 12.825414 15.687290 9.476316 11.225013 10 C 3.786425 2.865812 5.650542 1.406504 2.456043 11 C 2.829498 3.118850 6.345017 2.384973 3.809213 12 C 3.543176 2.884122 6.361622 2.398289 1.445177 13 C 4.970130 2.361524 4.124132 2.411467 2.822463 14 C 3.954058 4.139948 6.358164 2.807712 4.993381 15 C 1.743190 4.157722 7.805931 2.976998 4.291004 16 C 5.210340 1.351913 3.580603 3.719903 3.282788 17 C 6.197073 3.606222 3.605042 2.741978 3.624107 18 C 2.533414 6.252166 9.921767 4.310579 5.665618 19 C 6.521202 2.334039 2.340068 4.850459 4.315337 20 C 7.351728 4.101246 2.350015 4.127340 4.583235 21 C 5.785853 3.400080 5.780832 4.212657 1.338818 22 C 1.710243 5.996842 10.106200 5.028926 5.791924 23 C 7.462529 3.583495 1.340296 4.976956 4.846704 24 C 3.971304 7.626675 11.067166 5.110738 6.667412 25 C 6.971836 4.997470 6.157331 4.056984 2.084032 26 C 4.692075 8.702167 12.365379 6.453561 7.744251 27 C 4.963277 8.061931 11.001173 4.868447 6.839335 28 C 6.063136 9.975461 13.460106 7.382268 8.797247 29 C 6.277401 9.420225 12.212842 6.039084 8.009135 30 C 6.748278 10.302356 13.394790 7.207592 8.919409 31 C 8.171021 11.690757 14.647381 8.436575 10.174555 32 H 2.788264 2.391651 6.061379 3.296074 4.032764 33 H 3.236357 3.872149 7.397184 2.524855 2.072510 34 H 3.184847 2.297676 6.429431 3.339645 2.055364 35 H 4.387105 4.973708 6.909538 2.511036 5.181752 36 H 4.820568 3.958805 5.425061 3.093391 5.111903 37 H 3.909440 4.666605 7.042107 3.831607 5.900306 38 H 5.131305 4.526887 6.302203 0.971618 2.522099 39 H 6.390606 4.478995 4.486488 2.329597 3.891821 40 H 6.939266 2.573523 2.603334 5.817728 4.983285 41 H 8.299052 5.180616 2.589144 4.749586 5.407648 42 H 5.648265 2.991854 5.848635 4.864016 2.123768 43 H 2.442403 6.800330 11.063271 6.058185 6.587242 44 H 7.925001 5.990696 6.566248 4.655479 3.121625 45 H 4.420935 8.664452 12.603216 6.927675 7.920782 46 H 4.892848 7.454180 10.083436 3.981065 6.239091 47 H 6.759888 10.823922 14.448717 8.405731 9.670079 48 H 7.098055 9.902961 12.329534 6.221320 8.367931 6 7 8 9 10 6 N 0.000000 7 N 5.204626 0.000000 8 N 7.029303 2.251452 0.000000 9 N 7.589790 10.929843 13.017273 0.000000 10 C 3.206517 2.955253 4.401993 10.345378 0.000000 11 C 2.479904 4.452431 5.824903 10.010624 1.553471 12 C 3.579175 2.420420 3.594076 10.434323 1.543458 13 C 4.636371 3.280799 4.147254 11.761400 1.526422 14 C 2.980837 5.377154 6.881314 10.012637 2.539450 15 C 1.295314 4.924712 6.456569 8.845569 2.526197 16 C 5.505586 4.074077 4.245919 12.878063 2.557920 17 C 5.434311 3.597800 4.517260 12.114602 2.540626 18 C 1.375832 6.065487 7.817626 6.845013 4.390073 19 C 6.827082 4.960103 4.705836 14.160842 3.846156 20 C 6.769096 4.564897 4.953105 13.458440 3.829780 21 C 6.084190 2.197318 1.321158 12.486433 3.520830 22 C 2.309396 6.452810 7.903244 7.752071 4.739282 23 C 7.345307 5.140043 5.021091 14.398225 4.310249 24 C 2.448621 6.839889 8.752373 5.378741 5.506459 25 C 6.510248 1.320293 1.352130 12.080375 4.057653 26 C 3.734685 7.966478 9.785576 4.820146 6.773427 27 C 2.820812 6.752775 8.847861 4.820413 5.596294 28 C 4.865490 8.866538 10.774132 3.501954 7.878155 29 C 4.202282 7.789565 9.926910 3.501660 6.887920 30 C 5.056264 8.790802 10.842788 2.586243 7.931867 31 C 6.448706 9.944502 12.022117 1.159586 9.251735 32 H 3.318629 4.916727 5.905591 10.905243 2.132782 33 H 3.019181 2.715387 4.195970 9.467184 2.150701 34 H 3.978898 3.295434 3.911176 11.036066 2.194125 35 H 2.728370 5.317763 7.084801 9.208610 2.809906 36 H 4.013547 5.452102 6.765654 10.960579 2.750907 37 H 3.219033 6.383896 7.831050 10.050952 3.485432 38 H 3.790816 2.022647 4.123565 9.719095 1.926988 39 H 5.191968 3.546485 4.890356 11.396078 2.708411 40 H 7.568955 5.763618 5.188132 15.011841 4.704352 41 H 7.498672 5.171943 5.591871 13.846748 4.699460 42 H 6.387750 3.221642 2.148695 13.043398 3.915946 43 H 3.348770 7.282137 8.627437 7.722167 5.747023 44 H 7.240195 2.096561 2.144317 12.328418 4.891199 45 H 4.095047 8.302560 9.955671 5.620064 7.044232 46 H 2.439311 6.070889 8.223653 5.636787 4.841496 47 H 5.828653 9.780349 11.619025 3.483949 8.844170 48 H 4.828814 7.990541 10.193026 3.483507 7.232101 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053866 0.000000 15 C 1.500173 2.876678 3.848340 2.482304 0.000000 16 C 3.166209 3.065173 1.390071 3.838190 4.484123 17 C 3.538682 3.648949 1.392209 3.573296 4.871564 18 C 3.660041 4.401529 5.861305 4.259338 2.213818 19 C 4.436958 4.368954 2.443201 4.849399 5.816467 20 C 4.712739 4.803816 2.431764 4.633094 6.126480 21 C 4.793300 2.523224 3.432252 5.994419 5.377191 22 C 3.901907 4.474039 6.137317 4.769766 2.429245 23 C 5.049991 5.066194 2.783843 5.155512 6.497266 24 C 4.920036 5.545515 6.994404 5.290151 3.574141 25 C 5.581893 3.464105 3.998205 6.491667 6.157275 26 C 6.148231 6.642040 8.275869 6.582628 4.716054 27 C 5.194222 5.858428 7.019233 5.293070 4.109440 28 C 7.334996 7.787884 9.378126 7.641139 5.960172 29 C 6.552638 7.128959 8.285254 6.557582 5.491147 30 C 7.512743 8.005034 9.386618 7.634156 6.288140 31 C 8.884456 9.334670 10.684535 8.932032 7.696550 32 H 1.090399 2.801878 2.632335 2.152491 2.108865 33 H 2.847038 1.088493 3.444001 4.169690 2.625813 34 H 2.715828 1.085470 2.893234 4.193723 3.015675 35 H 2.153326 4.161708 3.516799 1.086999 2.720663 36 H 2.163783 4.222155 2.678455 1.088682 3.432408 37 H 2.157581 4.687469 3.994211 1.088447 2.727142 38 H 3.217929 2.428216 2.676498 3.756504 3.736840 39 H 3.718751 3.897131 2.125242 3.561657 4.885986 40 H 5.153797 5.039874 3.415774 5.639967 6.466157 41 H 5.587940 5.716722 3.414003 5.323914 6.974933 42 H 4.944824 2.859055 3.758610 6.230489 5.517231 43 H 4.933332 5.330098 7.130679 5.814604 3.485154 44 H 6.436050 4.443752 4.779768 7.212174 7.011276 45 H 6.334673 6.772608 8.533168 6.911557 4.843304 46 H 4.540589 5.304160 6.188369 4.506033 3.702658 47 H 8.272260 8.666136 10.353216 8.624353 6.853511 48 H 7.012702 7.594301 8.542625 6.864611 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619217 6.743746 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081505 2.420999 0.000000 21 C 3.411191 4.181961 6.837487 4.138591 4.803800 22 C 6.632002 7.218704 1.368586 7.986005 8.492539 23 C 2.357765 2.379759 8.595508 1.383266 1.382079 24 C 7.888510 7.715632 1.466494 9.231797 9.083906 25 C 4.525962 4.134927 7.348156 5.119649 4.765481 26 C 9.090185 9.062553 2.502833 10.451128 10.430092 27 C 8.093195 7.501558 2.474533 9.380412 8.865648 28 C 10.282684 10.052190 3.768504 11.633541 11.429613 29 C 9.409132 8.664380 3.750664 10.677807 10.015467 30 C 10.430349 9.878547 4.258801 11.741212 11.246269 31 C 11.773300 11.093285 5.685438 13.068112 12.448830 32 H 2.762544 3.831381 4.305309 3.980932 4.797672 33 H 4.117856 4.453413 3.632037 5.440120 5.703948 34 H 2.948167 4.200641 4.652256 4.234416 5.202572 35 H 4.557080 3.782185 4.045580 5.572175 4.940099 36 H 3.380211 2.937133 5.318560 4.155158 3.786875 37 H 4.559448 4.569075 4.300684 5.512995 5.517436 38 H 3.949048 2.841755 4.896189 4.994366 4.150329 39 H 3.343374 1.079620 6.517735 3.859914 2.142392 40 H 2.146494 3.859172 8.638275 1.078888 3.402966 41 H 3.828963 2.159402 8.837537 3.391557 1.079594 42 H 3.353967 4.695484 7.066793 4.018125 5.210589 43 H 7.544366 8.250334 2.210336 8.890062 9.512598 44 H 5.393437 4.647772 8.085991 5.858485 5.159870 45 H 9.205887 9.448158 2.733119 10.573887 10.793899 46 H 7.340255 6.554621 2.660499 8.578757 7.902927 47 H 11.206770 11.074419 4.640828 12.568404 12.452202 48 H 9.752128 8.752613 4.615231 10.962341 10.065380 21 22 23 24 25 21 C 0.000000 22 C 6.794851 0.000000 23 C 4.761393 8.801248 0.000000 24 C 7.897753 2.531738 9.738493 0.000000 25 C 2.087250 7.657514 5.201907 8.123948 0.000000 26 C 8.912017 3.017549 11.033363 1.399133 9.211094 27 C 8.144896 3.765028 9.693234 1.398743 8.035680 28 C 9.995911 4.397302 12.130001 2.417581 10.092655 29 C 9.316071 4.943856 10.919529 2.418359 9.028114 30 C 10.183278 5.202022 12.082849 2.792499 10.012909 31 C 11.438780 6.605202 13.347853 4.219156 11.126560 32 H 4.767295 4.221140 4.829877 5.677536 5.908267 33 H 3.238137 3.781266 6.088228 4.663605 3.880106 34 H 2.642262 4.407044 5.187303 5.938899 4.126775 35 H 6.316352 4.846945 5.700849 4.826869 6.494390 36 H 5.972324 5.788622 4.296142 6.344578 6.424865 37 H 6.863766 4.692658 5.909354 5.329424 7.510092 38 H 3.744354 5.590718 5.039705 5.600785 3.221236 39 H 4.667690 7.183081 3.362910 7.319404 4.212406 40 H 4.590467 8.503285 2.156440 9.960132 5.817965 41 H 5.634729 9.354095 2.137071 9.741056 5.273029 42 H 1.077113 6.822931 4.896175 8.239806 3.143659 43 H 7.510837 1.076284 9.768627 2.937796 8.441409 44 H 3.128142 8.504647 5.726856 8.733904 1.077067 45 H 8.999025 2.718871 11.276367 2.156666 9.516225 46 H 7.570063 4.027605 8.793658 2.139527 7.359094 47 H 10.825974 5.055027 13.115503 3.397024 10.980385 48 H 9.691027 5.882261 11.071111 3.398115 9.191026 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798888 6.118555 8.060099 7.492984 8.367612 33 H 5.703024 5.019624 6.813380 6.250776 7.054022 34 H 6.926559 6.458943 8.164616 7.770949 8.541783 35 H 6.179493 4.575991 7.105046 5.757856 6.928359 36 H 7.654759 6.269163 8.695753 7.498852 8.631320 37 H 6.517857 5.458017 7.591137 6.698807 7.673534 38 H 6.893535 5.307926 7.760124 6.386434 7.542553 39 H 8.694929 6.927793 9.576781 7.998610 9.270936 40 H 11.122729 10.214140 12.353510 11.538823 12.548576 41 H 11.112800 9.389712 12.037531 10.459825 11.744347 42 H 9.189153 8.640777 10.351860 9.866991 10.664762 43 H 2.907815 4.307817 4.240809 5.305470 5.281128 44 H 9.823833 8.506297 10.604104 9.391160 10.408793 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140774 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372398 3.318447 0.000000 34 H 9.911860 2.561015 1.772582 0.000000 35 H 8.163807 3.051389 4.246991 4.686943 0.000000 36 H 9.900555 2.502254 4.720187 4.512600 1.770709 37 H 8.970828 2.478025 4.895068 4.821553 1.768282 38 H 8.715589 4.021781 2.545519 3.482430 3.454949 39 H 10.417554 4.279219 4.488034 4.651782 3.449034 40 H 13.901907 4.516217 6.118421 4.701564 6.455070 41 H 12.882428 5.766751 6.551515 6.203973 5.486526 42 H 11.966203 4.685983 3.630048 2.540457 6.708436 43 H 6.613987 5.154434 4.596484 5.166901 5.905075 44 H 11.435256 6.842523 4.767329 5.174756 7.103104 45 H 4.570223 6.834381 5.857699 6.893413 6.666084 46 H 4.584427 5.546679 4.583461 6.002994 3.685490 47 H 2.667837 8.937481 7.673680 8.976853 8.132737 48 H 2.667356 8.015639 6.771223 8.334108 5.953137 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935822 4.793014 0.000000 39 H 3.063018 4.609918 2.380269 0.000000 40 H 4.976344 6.180871 5.966167 4.938722 0.000000 41 H 4.437157 6.202117 4.704955 2.493162 4.286208 42 H 6.206784 6.988928 4.556948 5.337469 4.234662 43 H 6.830253 5.665622 6.565831 8.234527 9.341555 44 H 7.102225 8.264602 3.738049 4.568015 6.585549 45 H 7.990468 6.771044 7.381283 9.192128 11.158460 46 H 5.410894 4.801455 4.454249 5.926772 9.462305 47 H 9.691136 8.522489 8.767262 10.625000 13.251745 48 H 7.718593 7.074465 6.512912 7.983345 11.879021 41 42 43 44 45 41 H 0.000000 42 H 6.127758 0.000000 43 H 10.392975 7.469425 0.000000 44 H 5.467080 4.156406 9.292235 0.000000 45 H 11.550011 9.156953 2.243604 10.206030 0.000000 46 H 8.379836 8.125016 4.776837 7.802372 4.282164 47 H 13.082068 11.137118 4.688175 11.499389 2.448147 48 H 10.403723 10.326847 6.323738 9.446220 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901106 0.0620181 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3307208619 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2909053870 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2373. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3157 633. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2930. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3411 2628. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000651 -0.000003122 -0.000002012 2 9 0.000000423 -0.000003347 -0.000000806 3 9 -0.000000028 0.000000031 -0.000000601 4 8 -0.000000307 0.000001622 0.000000568 5 7 -0.000000843 -0.000001868 0.000002759 6 7 0.000000243 0.000000173 -0.000001404 7 7 -0.000000842 -0.000000001 0.000004290 8 7 -0.000001000 -0.000002033 0.000005030 9 7 -0.000000434 0.000004691 0.000000404 10 6 -0.000000074 -0.000000357 0.000000134 11 6 0.000000484 -0.000000642 -0.000001867 12 6 -0.000000167 -0.000001867 0.000001344 13 6 0.000000046 -0.000000191 -0.000000147 14 6 0.000000568 0.000001074 -0.000003003 15 6 0.000000464 -0.000001122 -0.000001750 16 6 0.000000488 -0.000001589 -0.000000627 17 6 -0.000000083 0.000001411 0.000000225 18 6 0.000000470 -0.000000602 -0.000001251 19 6 0.000000007 -0.000001708 -0.000000795 20 6 -0.000000026 0.000001544 -0.000000019 21 6 -0.000000136 -0.000002999 0.000003821 22 6 0.000000454 -0.000002628 -0.000001692 23 6 0.000000239 -0.000000035 -0.000000240 24 6 0.000000076 0.000000467 -0.000001099 25 6 -0.000001000 -0.000000640 0.000004821 26 6 0.000000221 -0.000000208 -0.000001103 27 6 -0.000000031 0.000002303 -0.000000393 28 6 0.000000057 0.000000854 -0.000000749 29 6 -0.000000158 0.000003434 -0.000000209 30 6 -0.000000145 0.000002629 -0.000000183 31 6 -0.000000168 0.000004023 0.000000010 32 1 0.000000618 -0.000001828 -0.000002327 33 1 -0.000000259 -0.000001636 0.000001612 34 1 0.000000042 -0.000003164 0.000000806 35 1 0.000000396 0.000002203 -0.000002595 36 1 0.000000567 0.000001323 -0.000003211 37 1 0.000000910 0.000000700 -0.000004433 38 1 -0.000000432 0.000001375 0.000001868 39 1 -0.000000288 0.000002599 0.000000470 40 1 0.000000447 -0.000002885 -0.000000990 41 1 -0.000000250 0.000002783 0.000000253 42 1 -0.000000442 -0.000004192 0.000003077 43 1 0.000000564 -0.000003429 -0.000001698 44 1 -0.000001401 0.000000492 0.000006212 45 1 0.000000390 -0.000001665 -0.000001294 46 1 -0.000000102 0.000002870 -0.000000574 47 1 0.000000125 0.000000305 -0.000000725 48 1 -0.000000332 0.000004854 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006212 RMS 0.000001820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000058 Search for a local minimum. Step number 222 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= -1.82D-11 DEPred=-1.51D-11 R= 1.21D+00 Trust test= 1.21D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-4.58680634D-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= 1.41320465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004216 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 -0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 -0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 -0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 -0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 -0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 -0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 -0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 -0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 -0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 -0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000283 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.890504D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747129 -1.563770 2.599352 2 9 0 -3.557639 -0.956618 1.729433 3 9 0 -6.923131 -0.957278 -1.513398 4 8 0 -0.782904 0.324087 -1.209764 5 7 0 -2.191444 1.985875 0.816338 6 7 0 1.565466 -1.040961 0.233170 7 7 0 -1.983726 2.729470 -0.291367 8 7 0 -3.807499 3.454274 0.812056 9 7 0 8.668232 0.759161 -1.745506 10 6 0 -1.504158 -0.181155 -0.113050 11 6 0 -0.862871 -1.542496 0.272658 12 6 0 -1.381599 0.814055 1.060321 13 6 0 -2.968661 -0.393865 -0.487143 14 6 0 -0.774670 -2.470214 -0.935763 15 6 0 0.493708 -1.360424 0.886711 16 6 0 -3.929639 -0.773781 0.442632 17 6 0 -3.407235 -0.212312 -1.795936 18 6 0 2.658687 -0.932242 1.061399 19 6 0 -5.260512 -0.969854 0.133253 20 6 0 -4.733913 -0.398506 -2.159669 21 6 0 -3.287262 2.421195 1.450461 22 6 0 2.399402 -1.179313 2.382291 23 6 0 -5.637026 -0.774498 -1.183370 24 6 0 3.956220 -0.572928 0.480105 25 6 0 -2.977917 3.597057 -0.246085 26 6 0 5.120892 -0.526522 1.254029 27 6 0 4.038273 -0.268044 -0.882538 28 6 0 6.333164 -0.183593 0.688083 29 6 0 5.245828 0.075499 -1.460235 30 6 0 6.401975 0.119882 -0.675900 31 6 0 7.652161 0.472725 -1.265721 32 1 0 -1.515927 -1.984386 1.025799 33 1 0 -0.339406 1.116157 1.146254 34 1 0 -1.705983 0.376731 1.999346 35 1 0 -0.102080 -2.047190 -1.677545 36 1 0 -1.756507 -2.606819 -1.385832 37 1 0 -0.393716 -3.443805 -0.632923 38 1 0 -1.027709 1.259999 -1.300214 39 1 0 -2.679610 0.076292 -2.539473 40 1 0 -5.971671 -1.260268 0.890823 41 1 0 -5.066801 -0.256792 -3.176834 42 1 0 -3.654539 1.967367 2.355624 43 1 0 3.074139 -1.158213 3.220547 44 1 0 -3.100051 4.356493 -1.000018 45 1 0 5.085390 -0.764381 2.307541 46 1 0 3.139030 -0.303939 -1.478828 47 1 0 7.227481 -0.151394 1.293083 48 1 0 5.300229 0.310058 -2.513415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433556 0.000000 3 F 8.724416 4.673594 0.000000 4 O 4.518226 4.240075 6.279847 0.000000 5 N 4.941086 3.370236 6.039758 2.974998 0.000000 6 N 2.557699 5.337802 8.666821 3.075753 4.859650 7 N 5.851986 4.488661 6.283565 2.841003 1.350219 8 N 7.008554 4.512204 5.880195 4.799376 2.183541 9 N 9.328327 12.825406 15.687276 9.476301 11.224992 10 C 3.786429 2.865811 5.650541 1.406505 2.456042 11 C 2.829498 3.118849 6.345016 2.384974 3.809212 12 C 3.543184 2.884120 6.361622 2.398289 1.445178 13 C 4.970133 2.361524 4.124132 2.411467 2.822462 14 C 3.954055 4.139947 6.358161 2.807715 4.993380 15 C 1.743190 4.157722 7.805931 2.976999 4.291003 16 C 5.210344 1.351913 3.580603 3.719902 3.282785 17 C 6.197075 3.606222 3.605042 2.741977 3.624106 18 C 2.533413 6.252166 9.921766 4.310579 5.665619 19 C 6.521206 2.334039 2.340068 4.850459 4.315335 20 C 7.351730 4.101246 2.350015 4.127339 4.583234 21 C 5.785863 3.400081 5.780837 4.212656 1.338817 22 C 1.710243 5.996846 10.106202 5.028930 5.791933 23 C 7.462531 3.583495 1.340296 4.976955 4.846702 24 C 3.971303 7.626672 11.067162 5.110733 6.667406 25 C 6.971845 4.997470 6.157334 4.056981 2.084033 26 C 4.692077 8.702178 12.365383 6.453574 7.744287 27 C 4.963275 8.061911 11.001155 4.868413 6.839277 28 C 6.063137 9.975468 13.460106 7.382275 8.797271 29 C 6.277399 9.420206 12.212822 6.039051 8.009078 30 C 6.748278 10.302349 13.394780 7.207579 8.919393 31 C 8.171021 11.690749 14.647369 8.436560 10.174535 32 H 2.788262 2.391652 6.061380 3.296075 4.032762 33 H 3.236366 3.872147 7.397183 2.524853 2.072510 34 H 3.184856 2.297674 6.429431 3.339645 2.055364 35 H 4.387106 4.973704 6.909529 2.511034 5.181747 36 H 4.820564 3.958802 5.425058 3.093399 5.111904 37 H 3.909432 4.666608 7.042110 3.831608 5.900306 38 H 5.131309 4.526886 6.302203 0.971618 2.522097 39 H 6.390607 4.478994 4.486488 2.329597 3.891822 40 H 6.939269 2.573522 2.603336 5.817727 4.983282 41 H 8.299054 5.180616 2.589143 4.749585 5.407648 42 H 5.648276 2.991855 5.848639 4.864016 2.123768 43 H 2.442404 6.800334 11.063273 6.058188 6.587251 44 H 7.925009 5.990696 6.566252 4.655477 3.121626 45 H 4.420938 8.664475 12.603229 6.927703 7.920853 46 H 4.892844 7.454147 10.083408 3.981002 6.238990 47 H 6.759890 10.823937 14.448723 8.405747 9.670127 48 H 7.098052 9.902932 12.329506 6.221271 8.367843 6 7 8 9 10 6 N 0.000000 7 N 5.204619 0.000000 8 N 7.029297 2.251451 0.000000 9 N 7.589788 10.929815 13.017244 0.000000 10 C 3.206513 2.955253 4.401994 10.345367 0.000000 11 C 2.479903 4.452430 5.824904 10.010621 1.553470 12 C 3.579170 2.420420 3.594077 10.434308 1.543458 13 C 4.636367 3.280800 4.147257 11.761387 1.526421 14 C 2.980840 5.377154 6.881315 10.012639 2.539449 15 C 1.295314 4.924711 6.456569 8.845567 2.526196 16 C 5.505583 4.074076 4.245921 12.878052 2.557919 17 C 5.434307 3.597803 4.517265 12.114587 2.540626 18 C 1.375832 6.065486 7.817625 6.845012 4.390073 19 C 6.827080 4.960104 4.705840 14.160831 3.846155 20 C 6.769092 4.564900 4.953111 13.458425 3.829779 21 C 6.084185 2.197318 1.321159 12.486409 3.520831 22 C 2.309396 6.452817 7.903252 7.752072 4.739286 23 C 7.345304 5.140045 5.021096 14.398212 4.310248 24 C 2.448619 6.839881 8.752365 5.378741 5.506455 25 C 6.510241 1.320293 1.352130 12.080344 4.057653 26 C 3.734682 7.966513 9.785615 4.820146 6.773438 27 C 2.820812 6.752707 8.847794 4.820413 5.596267 28 C 4.865487 8.866562 10.774159 3.501954 7.878161 29 C 4.202281 7.789497 9.926840 3.501660 6.887894 30 C 5.056262 8.790780 10.842765 2.586243 7.931857 31 C 6.448703 9.944476 12.022089 1.159586 9.251723 32 H 3.318629 4.916727 5.905592 10.905241 2.132783 33 H 3.019176 2.715386 4.195969 9.467168 2.150700 34 H 3.978896 3.295434 3.911176 11.036055 2.194125 35 H 2.728376 5.317759 7.084797 9.208616 2.809902 36 H 4.013551 5.452107 6.765659 10.960583 2.750909 37 H 3.219033 6.383895 7.831052 10.050954 3.485432 38 H 3.790810 2.022644 4.123563 9.719074 1.926988 39 H 5.191962 3.546489 4.890362 11.396061 2.708411 40 H 7.568952 5.763617 5.188135 15.011831 4.704351 41 H 7.498668 5.171947 5.591878 13.846732 4.699459 42 H 6.387747 3.221642 2.148695 13.043379 3.915947 43 H 3.348770 7.282144 8.627445 7.722168 5.747026 44 H 7.240188 2.096561 2.144317 12.328383 4.891199 45 H 4.095043 8.302634 9.955753 5.620065 7.044257 46 H 2.439312 6.070771 8.223539 5.636788 4.841447 47 H 5.828649 9.780399 11.619080 3.483948 8.844185 48 H 4.828813 7.990435 10.192918 3.483507 7.232062 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053864 0.000000 15 C 1.500173 2.876678 3.848339 2.482304 0.000000 16 C 3.166209 3.065171 1.390071 3.838189 4.484123 17 C 3.538681 3.648949 1.392209 3.573293 4.871562 18 C 3.660040 4.401530 5.861304 4.259337 2.213818 19 C 4.436958 4.368953 2.443202 4.849397 5.816468 20 C 4.712737 4.803816 2.431764 4.633090 6.126478 21 C 4.793302 2.523224 3.432255 5.994420 5.377192 22 C 3.901907 4.474046 6.137319 4.769763 2.429245 23 C 5.049990 5.066193 2.783843 5.155509 6.497265 24 C 4.920035 5.545511 6.994399 5.290151 3.574139 25 C 5.581893 3.464106 3.998206 6.491667 6.157275 26 C 6.148229 6.642067 8.275878 6.582612 4.716052 27 C 5.194220 5.858383 7.019209 5.293091 4.109438 28 C 7.334993 7.787903 9.378130 7.641127 5.960170 29 C 6.552635 7.128916 8.285230 6.557600 5.491145 30 C 7.512740 8.005021 9.386607 7.634158 6.288138 31 C 8.884453 9.334656 10.684523 8.932035 7.696548 32 H 1.090399 2.801876 2.632335 2.152491 2.108864 33 H 2.847038 1.088493 3.444000 4.169689 2.625813 34 H 2.715828 1.085470 2.893234 4.193722 3.015676 35 H 2.153325 4.161706 3.516792 1.086999 2.720665 36 H 2.163783 4.222156 2.678456 1.088682 3.432408 37 H 2.157582 4.687468 3.994212 1.088447 2.727139 38 H 3.217931 2.428215 2.676499 3.756507 3.736839 39 H 3.718749 3.897132 2.125242 3.561654 4.885984 40 H 5.153796 5.039872 3.415774 5.639965 6.466156 41 H 5.587938 5.716722 3.414003 5.323911 6.974931 42 H 4.944826 2.859056 3.758613 6.230490 5.517233 43 H 4.933332 5.330105 7.130682 5.814601 3.485154 44 H 6.436051 4.443753 4.779770 7.212174 7.011276 45 H 6.334669 6.772663 8.533188 6.911526 4.843301 46 H 4.540588 5.304081 6.188329 4.506075 3.702656 47 H 8.272257 8.666171 10.353227 8.624332 6.853509 48 H 7.012700 7.594236 8.542589 6.864641 6.119968 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619216 6.743744 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749483 1.388180 8.081503 2.420999 0.000000 21 C 3.411193 4.181966 6.837487 4.138594 4.803805 22 C 6.632005 7.218706 1.368586 7.986008 8.492540 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888506 7.715626 1.466493 9.231794 9.083900 25 C 4.525962 4.134930 7.348155 5.119650 4.765485 26 C 9.090194 9.062559 2.502832 10.451136 10.430096 27 C 8.093174 7.501533 2.474532 9.380393 8.865626 28 C 10.282689 10.052191 3.768504 11.633545 11.429613 29 C 9.409111 8.664354 3.750663 10.677787 10.015443 30 C 10.430341 9.878535 4.258800 11.741204 11.246257 31 C 11.773290 11.093271 5.685438 13.068102 12.448816 32 H 2.762545 3.831381 4.305308 3.980933 4.797672 33 H 4.117854 4.453413 3.632038 5.440119 5.703947 34 H 2.948166 4.200642 4.652258 4.234415 5.202572 35 H 4.557075 3.782175 4.045585 5.572168 4.940088 36 H 3.380209 2.937134 5.318561 4.155156 3.786874 37 H 4.559452 4.569075 4.300679 5.512999 5.517436 38 H 3.949047 2.841757 4.896188 4.994366 4.150331 39 H 3.343374 1.079620 6.517732 3.859915 2.142392 40 H 2.146494 3.859172 8.638274 1.078888 3.402966 41 H 3.828962 2.159402 8.837535 3.391557 1.079593 42 H 3.353969 4.695488 7.066794 4.018128 5.210592 43 H 7.544369 8.250336 2.210335 8.890066 9.512599 44 H 5.393437 4.647776 8.085989 5.858487 5.159874 45 H 9.205907 9.448174 2.733118 10.573904 10.793912 46 H 7.340221 6.554581 2.660498 8.578726 7.902892 47 H 11.206782 11.074427 4.640827 12.568415 12.452208 48 H 9.752097 8.752576 4.615230 10.962312 10.065346 21 22 23 24 25 21 C 0.000000 22 C 6.794860 0.000000 23 C 4.761398 8.801249 0.000000 24 C 7.897747 2.531739 9.738488 0.000000 25 C 2.087251 7.657522 5.201909 8.123940 0.000000 26 C 8.912053 3.017552 11.033368 1.399133 9.211132 27 C 8.144836 3.765026 9.693214 1.398743 8.035609 28 C 9.995936 4.397304 12.130002 2.417581 10.092681 29 C 9.316011 4.943854 10.919508 2.418359 9.028040 30 C 10.183260 5.202022 12.082839 2.792499 10.012885 31 C 11.438758 6.605203 13.347840 4.219156 11.126531 32 H 4.767296 4.221139 4.829877 5.677534 5.908267 33 H 3.238136 3.781275 6.088226 4.663600 3.880105 34 H 2.642263 4.407052 5.187303 5.938897 4.126776 35 H 6.316349 4.846947 5.700840 4.826873 6.494385 36 H 5.972327 5.788619 4.296140 6.344580 6.424870 37 H 6.863769 4.692649 5.909356 5.329420 7.510092 38 H 3.744352 5.590722 5.039705 5.600777 3.221233 39 H 4.667695 7.183082 3.362910 7.319397 4.212410 40 H 4.590469 8.503287 2.156441 9.960128 5.817966 41 H 5.634734 9.354096 2.137071 9.741050 5.273033 42 H 1.077113 6.822940 4.896178 8.239802 3.143660 43 H 7.510845 1.076284 9.768629 2.937797 8.441417 44 H 3.128142 8.504654 5.726860 8.733895 1.077067 45 H 8.999100 2.718876 11.276381 2.156665 9.516306 46 H 7.569962 4.027601 8.793627 2.139527 7.358972 47 H 10.826025 5.055031 13.115510 3.397024 10.980441 48 H 9.690935 5.882258 11.071080 3.398115 9.190912 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426658 32 H 6.798884 6.118556 8.060096 7.492985 8.367611 33 H 5.703058 5.019570 6.813403 6.250727 7.054008 34 H 6.926586 6.458906 8.164635 7.770914 8.541774 35 H 6.179482 4.576016 7.105037 5.757877 6.928364 36 H 7.654745 6.269183 8.695742 7.498871 8.631324 37 H 6.517825 5.458049 7.591111 6.698836 7.673535 38 H 6.893556 5.307876 7.760137 6.386385 7.542535 39 H 8.694933 6.927767 9.576781 7.998582 9.270922 40 H 11.122736 10.214122 12.353513 11.538805 12.548568 41 H 11.112803 9.389691 12.037530 10.459801 11.744334 42 H 9.189189 8.640725 10.351886 9.866939 10.664747 43 H 2.907821 4.307814 4.240814 5.305468 5.281129 44 H 9.823872 8.506222 10.604131 9.391081 10.408767 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079579 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372382 3.318446 0.000000 34 H 9.911849 2.561013 1.772583 0.000000 35 H 8.163812 3.051389 4.246990 4.686941 0.000000 36 H 9.900559 2.502252 4.720189 4.512599 1.770709 37 H 8.970830 2.478027 4.895067 4.821554 1.768282 38 H 8.715569 4.021782 2.545517 3.482429 3.454948 39 H 10.417538 4.279219 4.488034 4.651783 3.449022 40 H 13.901897 4.516217 6.118419 4.701562 6.455064 41 H 12.882412 5.766751 6.551514 6.203973 5.486515 42 H 11.966185 4.685985 3.630047 2.540459 6.708434 43 H 6.613989 5.154433 4.596492 5.166909 5.905078 44 H 11.435223 6.842524 4.767328 5.174757 7.103099 45 H 4.570224 6.834374 5.857767 6.893466 6.666060 46 H 4.584428 5.546682 4.583366 6.002929 3.685540 47 H 2.667837 8.937476 7.673723 8.976887 8.132720 48 H 2.667356 8.015641 6.771149 8.334054 5.953171 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935830 4.793015 0.000000 39 H 3.063021 4.609916 2.380273 0.000000 40 H 4.976340 6.180875 5.966167 4.938723 0.000000 41 H 4.437157 6.202117 4.704957 2.493162 4.286208 42 H 6.206787 6.988932 4.556947 5.337473 4.234663 43 H 6.830251 5.665614 6.565835 8.234528 9.341558 44 H 7.102230 8.264602 3.738047 4.568020 6.585551 45 H 7.990441 6.770986 7.381328 9.192144 11.158477 46 H 5.410932 4.801521 4.454157 5.926728 9.462276 47 H 9.691117 8.522448 8.767290 10.625007 13.251755 48 H 7.718624 7.074514 6.512837 7.983304 11.878993 41 42 43 44 45 41 H 0.000000 42 H 6.127761 0.000000 43 H 10.392976 7.469435 0.000000 44 H 5.467086 4.156406 9.292242 0.000000 45 H 11.550022 9.157027 2.243616 10.206113 0.000000 46 H 8.379803 8.124927 4.776832 7.802244 4.282163 47 H 13.082073 11.137168 4.688182 11.499447 2.448149 48 H 10.403689 10.326766 6.323735 9.446095 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901100 0.0620182 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3312300196 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2914145415 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 580. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 808 239. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 580. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2600 2149. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000672 -0.000003394 -0.000002054 2 9 0.000000350 -0.000003274 -0.000000903 3 9 0.000000213 0.000000056 -0.000000467 4 8 -0.000000155 0.000001152 0.000000717 5 7 -0.000000259 -0.000001392 0.000003121 6 7 0.000000285 0.000000083 -0.000001426 7 7 -0.000000881 -0.000000469 0.000003707 8 7 -0.000001033 -0.000002251 0.000005218 9 7 -0.000000369 0.000004866 0.000000352 10 6 0.000000063 -0.000000188 -0.000000091 11 6 0.000000387 -0.000000585 -0.000001821 12 6 -0.000000199 -0.000001679 0.000001350 13 6 -0.000000038 -0.000000238 -0.000000154 14 6 0.000000611 0.000000964 -0.000003185 15 6 0.000000384 -0.000000984 -0.000001667 16 6 0.000000066 -0.000001825 -0.000000483 17 6 -0.000000117 0.000001419 0.000000166 18 6 0.000000198 -0.000000756 -0.000001400 19 6 0.000000553 -0.000001647 -0.000000525 20 6 -0.000000144 0.000001524 0.000000026 21 6 -0.000000876 -0.000002936 0.000003486 22 6 0.000000558 -0.000002359 -0.000001568 23 6 -0.000000098 -0.000000022 -0.000000596 24 6 0.000000327 0.000000497 -0.000000863 25 6 -0.000000931 -0.000000435 0.000005419 26 6 0.000000248 -0.000000249 -0.000000923 27 6 -0.000000013 0.000002332 -0.000000803 28 6 0.000000107 0.000000879 -0.000000557 29 6 -0.000000218 0.000003421 -0.000000279 30 6 -0.000000119 0.000002796 -0.000000381 31 6 -0.000000354 0.000003662 0.000000148 32 1 0.000000647 -0.000001772 -0.000002440 33 1 -0.000000246 -0.000001634 0.000001689 34 1 0.000000060 -0.000003133 0.000000740 35 1 0.000000411 0.000002189 -0.000002575 36 1 0.000000620 0.000001361 -0.000003152 37 1 0.000000876 0.000000747 -0.000004406 38 1 -0.000000555 0.000001470 0.000001924 39 1 -0.000000278 0.000002625 0.000000475 40 1 0.000000352 -0.000002890 -0.000001043 41 1 -0.000000230 0.000002790 0.000000214 42 1 -0.000000315 -0.000004137 0.000003052 43 1 0.000000606 -0.000003419 -0.000001673 44 1 -0.000001325 0.000000440 0.000006179 45 1 0.000000400 -0.000001611 -0.000001394 46 1 -0.000000044 0.000002839 -0.000000527 47 1 0.000000143 0.000000333 -0.000000694 48 1 -0.000000340 0.000004837 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006179 RMS 0.000001819 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 0.000000055 Search for a local minimum. Step number 223 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 223 DE= 3.77D-11 DEPred=-1.89D-11 R=-2.00D+00 Trust test=-2.00D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-4.05000741D-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= 1.41320465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003246 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 -0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 -0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 -0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 -0.00000 0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 0.00000 0.00000 0.00000 0.00000 2.64378 R48 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69599 -0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 0.00000 0.00000 0.00000 0.00000 1.56033 A2 1.86440 -0.00000 0.00000 -0.00000 -0.00000 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-0.00001 -0.00001 0.00713 D103 0.00222 0.00000 0.00000 -0.00000 -0.00000 0.00222 D104 -3.13415 -0.00000 0.00000 -0.00001 -0.00001 -3.13416 D105 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D106 0.00050 -0.00000 0.00000 0.00000 0.00000 0.00050 D107 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D108 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D109 -0.00167 -0.00000 0.00000 0.00000 0.00000 -0.00166 D110 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D111 3.13478 -0.00000 0.00000 0.00000 0.00000 3.13478 D112 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D113 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D114 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D115 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13902 0.00000 0.00000 0.00000 0.00000 3.13903 D120 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D121 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.246544D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563775 2.599343 2 9 0 -3.557639 -0.956628 1.729429 3 9 0 -6.923134 -0.957272 -1.513398 4 8 0 -0.782906 0.324095 -1.209763 5 7 0 -2.191446 1.985873 0.816352 6 7 0 1.565467 -1.040962 0.233162 7 7 0 -1.983733 2.729473 -0.291351 8 7 0 -3.807506 3.454267 0.812081 9 7 0 8.668242 0.759146 -1.745501 10 6 0 -1.504159 -0.181151 -0.113052 11 6 0 -0.862871 -1.542495 0.272648 12 6 0 -1.381599 0.814052 1.060325 13 6 0 -2.968663 -0.393861 -0.487144 14 6 0 -0.774668 -2.470205 -0.935780 15 6 0 0.493708 -1.360425 0.886702 16 6 0 -3.929640 -0.773784 0.442630 17 6 0 -3.407239 -0.212300 -1.795935 18 6 0 2.658687 -0.932242 1.061393 19 6 0 -5.260512 -0.969857 0.133251 20 6 0 -4.733917 -0.398492 -2.159668 21 6 0 -3.287266 2.421185 1.450478 22 6 0 2.399401 -1.179312 2.382284 23 6 0 -5.637028 -0.774492 -1.183371 24 6 0 3.956222 -0.572928 0.480101 25 6 0 -2.977925 3.597059 -0.246061 26 6 0 5.120882 -0.526464 1.254041 27 6 0 4.038290 -0.268105 -0.882555 28 6 0 6.333156 -0.183539 0.688097 29 6 0 5.245847 0.075432 -1.460249 30 6 0 6.401982 0.119873 -0.675900 31 6 0 7.652171 0.472710 -1.265718 32 1 0 -1.515926 -1.984391 1.025785 33 1 0 -0.339407 1.116154 1.146259 34 1 0 -1.705982 0.376722 1.999347 35 1 0 -0.102074 -2.047178 -1.677556 36 1 0 -1.756504 -2.606804 -1.385853 37 1 0 -0.393719 -3.443799 -0.632944 38 1 0 -1.027713 1.260007 -1.300210 39 1 0 -2.679615 0.076311 -2.539471 40 1 0 -5.971671 -1.260275 0.890818 41 1 0 -5.066806 -0.256773 -3.176832 42 1 0 -3.654538 1.967352 2.355640 43 1 0 3.074137 -1.158217 3.220540 44 1 0 -3.100062 4.356498 -0.999990 45 1 0 5.085368 -0.764270 2.307565 46 1 0 3.139056 -0.304045 -1.478857 47 1 0 7.227463 -0.151294 1.293109 48 1 0 5.300260 0.309943 -2.513440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433553 0.000000 3 F 8.724414 4.673594 0.000000 4 O 4.518223 4.240076 6.279848 0.000000 5 N 4.941080 3.370238 6.039760 2.975001 0.000000 6 N 2.557699 5.337803 8.666823 3.075755 4.859654 7 N 5.851982 4.488660 6.283563 2.841005 1.350219 8 N 7.008548 4.512201 5.880192 4.799379 2.183541 9 N 9.328327 12.825412 15.687287 9.476312 11.225007 10 C 3.786426 2.865812 5.650542 1.406504 2.456043 11 C 2.829498 3.118850 6.345016 2.384973 3.809213 12 C 3.543179 2.884121 6.361622 2.398289 1.445177 13 C 4.970131 2.361524 4.124132 2.411467 2.822464 14 C 3.954057 4.139949 6.358164 2.807712 4.993381 15 C 1.743189 4.157722 7.805931 2.976998 4.291004 16 C 5.210341 1.351913 3.580603 3.719903 3.282787 17 C 6.197073 3.606222 3.605042 2.741978 3.624108 18 C 2.533414 6.252166 9.921767 4.310579 5.665618 19 C 6.521203 2.334039 2.340068 4.850459 4.315337 20 C 7.351729 4.101246 2.350015 4.127340 4.583236 21 C 5.785856 3.400079 5.780836 4.212658 1.338818 22 C 1.710243 5.996843 10.106200 5.028928 5.791927 23 C 7.462529 3.583495 1.340296 4.976956 4.846704 24 C 3.971304 7.626674 11.067165 5.110737 6.667410 25 C 6.971839 4.997469 6.157332 4.056984 2.084032 26 C 4.692076 8.702169 12.365380 6.453564 7.744259 27 C 4.963277 8.061926 11.001169 4.868439 6.839321 28 C 6.063136 9.975463 13.460106 7.382269 8.797251 29 C 6.277401 9.420221 12.212837 6.039076 8.009121 30 C 6.748278 10.302354 13.394788 7.207589 8.919404 31 C 8.171021 11.690754 14.647378 8.436571 10.174550 32 H 2.788264 2.391652 6.061379 3.296074 4.032763 33 H 3.236361 3.872148 7.397184 2.524854 2.072510 34 H 3.184850 2.297675 6.429432 3.339645 2.055364 35 H 4.387104 4.973708 6.909537 2.511035 5.181752 36 H 4.820567 3.958806 5.425061 3.093391 5.111903 37 H 3.909438 4.666606 7.042107 3.831607 5.900306 38 H 5.131307 4.526887 6.302202 0.971618 2.522100 39 H 6.390606 4.478994 4.486488 2.329597 3.891822 40 H 6.939267 2.573523 2.603334 5.817728 4.983284 41 H 8.299053 5.180616 2.589144 4.749586 5.407649 42 H 5.648266 2.991854 5.848640 4.864017 2.123768 43 H 2.442403 6.800331 11.063271 6.058186 6.587244 44 H 7.925004 5.990694 6.566248 4.655479 3.121625 45 H 4.420936 8.664457 12.603219 6.927682 7.920797 46 H 4.892847 7.454173 10.083430 3.981050 6.239067 47 H 6.759888 10.823925 14.448718 8.405734 9.670089 48 H 7.098055 9.902954 12.329528 6.221309 8.367910 6 7 8 9 10 6 N 0.000000 7 N 5.204625 0.000000 8 N 7.029301 2.251452 0.000000 9 N 7.589790 10.929836 13.017265 0.000000 10 C 3.206516 2.955252 4.401994 10.345375 0.000000 11 C 2.479903 4.452430 5.824903 10.010624 1.553471 12 C 3.579173 2.420419 3.594076 10.434318 1.543458 13 C 4.636370 3.280798 4.147256 11.761397 1.526422 14 C 2.980838 5.377154 6.881315 10.012638 2.539450 15 C 1.295314 4.924713 6.456569 8.845568 2.526197 16 C 5.505585 4.074075 4.245919 12.878060 2.557920 17 C 5.434310 3.597800 4.517264 12.114599 2.540626 18 C 1.375832 6.065487 7.817625 6.845012 4.390073 19 C 6.827081 4.960101 4.705838 14.160839 3.846156 20 C 6.769095 4.564897 4.953109 13.458437 3.829780 21 C 6.084187 2.197318 1.321158 12.486425 3.520831 22 C 2.309396 6.452813 7.903245 7.752071 4.739283 23 C 7.345306 5.140042 5.021094 14.398222 4.310249 24 C 2.448621 6.839888 8.752371 5.378741 5.506458 25 C 6.510246 1.320293 1.352130 12.080368 4.057653 26 C 3.734685 7.966487 9.785584 4.820146 6.773429 27 C 2.820812 6.752760 8.847845 4.820413 5.596288 28 C 4.865490 8.866544 10.774137 3.501954 7.878156 29 C 4.202282 7.789550 9.926893 3.501660 6.887914 30 C 5.056264 8.790797 10.842782 2.586243 7.931865 31 C 6.448705 9.944496 12.022109 1.159586 9.251732 32 H 3.318629 4.916727 5.905591 10.905242 2.132782 33 H 3.019179 2.715388 4.195969 9.467178 2.150701 34 H 3.978896 3.295434 3.911175 11.036062 2.194125 35 H 2.728371 5.317763 7.084802 9.208611 2.809906 36 H 4.013548 5.452102 6.765656 10.960580 2.750907 37 H 3.219034 6.383895 7.831051 10.050954 3.485432 38 H 3.790815 2.022647 4.123566 9.719090 1.926988 39 H 5.191966 3.546486 4.890361 11.396074 2.708411 40 H 7.568954 5.763616 5.188133 15.011839 4.704352 41 H 7.498671 5.171944 5.591876 13.846745 4.699460 42 H 6.387748 3.221642 2.148695 13.043390 3.915947 43 H 3.348770 7.282140 8.627439 7.722167 5.747024 44 H 7.240193 2.096561 2.144317 12.328410 4.891199 45 H 4.095047 8.302578 9.955689 5.620064 7.044237 46 H 2.439311 6.070863 8.223626 5.636787 4.841485 47 H 5.828652 9.780361 11.619036 3.483949 8.844173 48 H 4.828814 7.990517 10.193000 3.483507 7.232092 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053866 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166209 3.065172 1.390071 3.838190 4.484123 17 C 3.538681 3.648950 1.392209 3.573295 4.871563 18 C 3.660041 4.401529 5.861305 4.259337 2.213818 19 C 4.436958 4.368954 2.443201 4.849399 5.816467 20 C 4.712738 4.803816 2.431764 4.633093 6.126480 21 C 4.793301 2.523224 3.432254 5.994420 5.377191 22 C 3.901907 4.474041 6.137317 4.769765 2.429245 23 C 5.049990 5.066194 2.783843 5.155511 6.497265 24 C 4.920036 5.545513 6.994403 5.290151 3.574140 25 C 5.581893 3.464105 3.998206 6.491668 6.157275 26 C 6.148231 6.642045 8.275871 6.582625 4.716053 27 C 5.194222 5.858417 7.019228 5.293075 4.109439 28 C 7.334995 7.787887 9.378127 7.641137 5.960172 29 C 6.552637 7.128948 8.285249 6.557586 5.491146 30 C 7.512742 8.005030 9.386615 7.634156 6.288140 31 C 8.884455 9.334666 10.684533 8.932033 7.696550 32 H 1.090399 2.801878 2.632335 2.152491 2.108864 33 H 2.847038 1.088493 3.444001 4.169690 2.625813 34 H 2.715828 1.085470 2.893234 4.193723 3.015675 35 H 2.153326 4.161708 3.516799 1.086999 2.720663 36 H 2.163783 4.222155 2.678455 1.088682 3.432408 37 H 2.157582 4.687469 3.994211 1.088447 2.727141 38 H 3.217930 2.428216 2.676498 3.756504 3.736840 39 H 3.718750 3.897132 2.125242 3.561656 4.885985 40 H 5.153797 5.039874 3.415774 5.639967 6.466156 41 H 5.587939 5.716722 3.414003 5.323913 6.974932 42 H 4.944824 2.859055 3.758613 6.230490 5.517230 43 H 4.933332 5.330100 7.130680 5.814603 3.485154 44 H 6.436051 4.443752 4.779768 7.212174 7.011277 45 H 6.334672 6.772620 8.533172 6.911550 4.843304 46 H 4.540589 5.304141 6.188360 4.506043 3.702658 47 H 8.272259 8.666143 10.353218 8.624349 6.853511 48 H 7.012702 7.594285 8.542617 6.864618 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619216 6.743745 0.000000 19 C 1.380356 2.780337 7.973492 0.000000 20 C 2.749484 1.388180 8.081504 2.420999 0.000000 21 C 3.411192 4.181965 6.837486 4.138593 4.803804 22 C 6.632003 7.218705 1.368586 7.986006 8.492540 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888509 7.715631 1.466494 9.231796 9.083905 25 C 4.525961 4.134928 7.348156 5.119648 4.765483 26 C 9.090187 9.062555 2.502833 10.451130 10.430093 27 C 8.093190 7.501552 2.474533 9.380407 8.865643 28 C 10.282685 10.052190 3.768504 11.633541 11.429613 29 C 9.409127 8.664374 3.750664 10.677802 10.015462 30 C 10.430347 9.878544 4.258801 11.741210 11.246267 31 C 11.773297 11.093282 5.685438 13.068110 12.448827 32 H 2.762544 3.831381 4.305309 3.980932 4.797671 33 H 4.117856 4.453413 3.632037 5.440120 5.703948 34 H 2.948167 4.200642 4.652255 4.234416 5.202572 35 H 4.557080 3.782183 4.045581 5.572175 4.940098 36 H 3.380211 2.937132 5.318560 4.155159 3.786874 37 H 4.559449 4.569074 4.300684 5.512996 5.517435 38 H 3.949047 2.841755 4.896189 4.994365 4.150329 39 H 3.343374 1.079620 6.517734 3.859914 2.142392 40 H 2.146494 3.859172 8.638274 1.078888 3.402966 41 H 3.828963 2.159402 8.837536 3.391557 1.079594 42 H 3.353970 4.695488 7.066791 4.018129 5.210594 43 H 7.544366 8.250335 2.210336 8.890063 9.512598 44 H 5.393435 4.647773 8.085991 5.858484 5.159871 45 H 9.205892 9.448162 2.733119 10.573890 10.793902 46 H 7.340247 6.554612 2.660499 8.578750 7.902919 47 H 11.206772 11.074421 4.640828 12.568406 12.452204 48 H 9.752121 8.752605 4.615231 10.962334 10.065373 21 22 23 24 25 21 C 0.000000 22 C 6.794852 0.000000 23 C 4.761397 8.801248 0.000000 24 C 7.897751 2.531738 9.738492 0.000000 25 C 2.087250 7.657516 5.201907 8.123946 0.000000 26 C 8.912023 3.017549 11.033364 1.399133 9.211103 27 C 8.144881 3.765027 9.693230 1.398743 8.035664 28 C 9.995915 4.397302 12.130001 2.417581 10.092661 29 C 9.316056 4.943856 10.919524 2.418359 9.028097 30 C 10.183272 5.202022 12.082847 2.792499 10.012904 31 C 11.438773 6.605202 13.347850 4.219156 11.126553 32 H 4.767295 4.221140 4.829877 5.677536 5.908266 33 H 3.238136 3.781268 6.088228 4.663603 3.880106 34 H 2.642262 4.407045 5.187304 5.938897 4.126775 35 H 6.316352 4.846944 5.700848 4.826869 6.494391 36 H 5.972325 5.788621 4.296142 6.344579 6.424866 37 H 6.863767 4.692656 5.909354 5.329424 7.510092 38 H 3.744355 5.590720 5.039704 5.600783 3.221237 39 H 4.667694 7.183081 3.362910 7.319403 4.212409 40 H 4.590469 8.503286 2.156440 9.960131 5.817964 41 H 5.634733 9.354095 2.137071 9.741055 5.273032 42 H 1.077113 6.822931 4.896180 8.239803 3.143659 43 H 7.510838 1.076284 9.768627 2.937796 8.441412 44 H 3.128142 8.504649 5.726857 8.733903 1.077067 45 H 8.999040 2.718872 11.276370 2.156666 9.516244 46 H 7.570039 4.027604 8.793651 2.139527 7.359066 47 H 10.825984 5.055028 13.115505 3.397024 10.980398 48 H 9.691005 5.882260 11.071105 3.398115 9.191000 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798888 6.118555 8.060099 7.492985 8.367612 33 H 5.703031 5.019610 6.813384 6.250764 7.054017 34 H 6.926564 6.458933 8.164619 7.770940 8.541779 35 H 6.179490 4.575996 7.105043 5.757860 6.928360 36 H 7.654756 6.269167 8.695750 7.498856 8.631321 37 H 6.517851 5.458025 7.591132 6.698815 7.673536 38 H 6.893540 5.307914 7.760128 6.386422 7.542549 39 H 8.694930 6.927787 9.576782 7.998604 9.270933 40 H 11.122731 10.214136 12.353510 11.538819 12.548574 41 H 11.112801 9.389708 12.037531 10.459819 11.744344 42 H 9.189158 8.640763 10.351863 9.866977 10.664756 43 H 2.907817 4.307816 4.240810 5.305470 5.281128 44 H 9.823842 8.506281 10.604111 9.391142 10.408788 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372393 3.318447 0.000000 34 H 9.911855 2.561015 1.772582 0.000000 35 H 8.163808 3.051389 4.246990 4.686942 0.000000 36 H 9.900556 2.502254 4.720188 4.512600 1.770709 37 H 8.970830 2.478025 4.895068 4.821553 1.768282 38 H 8.715584 4.021781 2.545519 3.482430 3.454949 39 H 10.417551 4.279219 4.488034 4.651782 3.449032 40 H 13.901904 4.516217 6.118421 4.701564 6.455070 41 H 12.882425 5.766750 6.551515 6.203974 5.486524 42 H 11.966196 4.685984 3.630047 2.540457 6.708437 43 H 6.613988 5.154434 4.596487 5.166903 5.905075 44 H 11.435249 6.842523 4.767329 5.174756 7.103105 45 H 4.570223 6.834380 5.857714 6.893424 6.666078 46 H 4.584428 5.546680 4.583438 6.002978 3.685501 47 H 2.667837 8.937480 7.673689 8.976859 8.132732 48 H 2.667356 8.015640 6.771205 8.334094 5.953145 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935822 4.793014 0.000000 39 H 3.063016 4.609917 2.380269 0.000000 40 H 4.976344 6.180872 5.966167 4.938722 0.000000 41 H 4.437156 6.202116 4.704955 2.493162 4.286208 42 H 6.206786 6.988929 4.556949 5.337473 4.234665 43 H 6.830253 5.665620 6.565833 8.234528 9.341556 44 H 7.102225 8.264602 3.738050 4.568017 6.585548 45 H 7.990462 6.771032 7.381294 9.192132 11.158464 46 H 5.410902 4.801471 4.454228 5.926762 9.462299 47 H 9.691131 8.522481 8.767269 10.625002 13.251747 48 H 7.718600 7.074478 6.512894 7.983336 11.879015 41 42 43 44 45 41 H 0.000000 42 H 6.127763 0.000000 43 H 10.392975 7.469425 0.000000 44 H 5.467082 4.156406 9.292238 0.000000 45 H 11.550013 9.156967 2.243607 10.206050 0.000000 46 H 8.379829 8.124995 4.776836 7.802344 4.282164 47 H 13.082069 11.137126 4.688177 11.499402 2.448148 48 H 10.403716 10.326827 6.323737 9.446192 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901104 0.0620181 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3308047681 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2909892944 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 433. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 1329 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 433. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3633 238. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000617 -0.000003145 -0.000001994 2 9 0.000000437 -0.000003360 -0.000000748 3 9 0.000000034 0.000000039 -0.000000580 4 8 -0.000000286 0.000001580 0.000000560 5 7 -0.000000663 -0.000001992 0.000002789 6 7 0.000000309 0.000000145 -0.000001352 7 7 -0.000000825 0.000000049 0.000004200 8 7 -0.000000885 -0.000002036 0.000004911 9 7 -0.000000412 0.000004703 0.000000389 10 6 -0.000000038 -0.000000352 0.000000130 11 6 0.000000474 -0.000000627 -0.000001855 12 6 -0.000000152 -0.000001902 0.000001322 13 6 0.000000118 -0.000000163 -0.000000124 14 6 0.000000571 0.000001064 -0.000003012 15 6 0.000000461 -0.000001099 -0.000001767 16 6 0.000000350 -0.000001610 -0.000000618 17 6 -0.000000129 0.000001416 0.000000142 18 6 0.000000462 -0.000000573 -0.000001290 19 6 0.000000008 -0.000001698 -0.000000845 20 6 -0.000000090 0.000001524 0.000000019 21 6 -0.000000322 -0.000002851 0.000003767 22 6 0.000000495 -0.000002613 -0.000001745 23 6 0.000000251 -0.000000035 -0.000000233 24 6 0.000000030 0.000000450 -0.000001081 25 6 -0.000001165 -0.000000607 0.000004974 26 6 0.000000223 -0.000000203 -0.000001122 27 6 -0.000000050 0.000002299 -0.000000394 28 6 0.000000082 0.000000869 -0.000000786 29 6 -0.000000140 0.000003431 -0.000000179 30 6 -0.000000121 0.000002632 -0.000000172 31 6 -0.000000227 0.000003996 0.000000044 32 1 0.000000609 -0.000001831 -0.000002328 33 1 -0.000000240 -0.000001631 0.000001615 34 1 0.000000031 -0.000003168 0.000000817 35 1 0.000000401 0.000002206 -0.000002594 36 1 0.000000563 0.000001323 -0.000003211 37 1 0.000000906 0.000000704 -0.000004430 38 1 -0.000000456 0.000001395 0.000001885 39 1 -0.000000270 0.000002609 0.000000462 40 1 0.000000457 -0.000002881 -0.000001002 41 1 -0.000000241 0.000002785 0.000000257 42 1 -0.000000445 -0.000004219 0.000003121 43 1 0.000000572 -0.000003426 -0.000001690 44 1 -0.000001377 0.000000441 0.000006247 45 1 0.000000387 -0.000001667 -0.000001276 46 1 -0.000000093 0.000002868 -0.000000569 47 1 0.000000111 0.000000306 -0.000000728 48 1 -0.000000337 0.000004853 0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006247 RMS 0.000001819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000050 Search for a local minimum. Step number 224 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 DE= -3.46D-11 DEPred=-1.25D-11 R= 2.77D+00 Trust test= 2.77D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-3.54305555D-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= 1.41320465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003649 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 -0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 -0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 -0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 -0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 -0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 -0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 -0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 -0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 -0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 0.00000 0.00000 0.00000 0.00000 1.86440 A3 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A4 1.91285 -0.00000 0.00000 -0.00000 -0.00000 1.91285 A5 2.26836 0.00000 0.00000 0.00000 0.00000 2.26836 A6 1.95327 0.00000 0.00000 0.00000 0.00000 1.95327 A7 1.79047 0.00000 0.00000 0.00000 0.00000 1.79047 A8 1.79172 0.00000 0.00000 0.00000 0.00000 1.79172 A9 1.87203 0.00000 0.00000 0.00000 0.00000 1.87204 A10 1.89699 -0.00000 0.00000 -0.00000 -0.00000 1.89699 A11 1.92939 0.00000 0.00000 -0.00000 -0.00000 1.92939 A12 1.92145 0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91219 -0.00000 0.00000 0.00000 0.00000 1.91219 A14 1.93088 -0.00000 0.00000 -0.00000 -0.00000 1.93088 A15 1.93906 -0.00000 0.00000 -0.00000 -0.00000 1.93906 A16 1.94826 0.00000 0.00000 -0.00000 -0.00000 1.94826 A17 1.85396 0.00000 0.00000 0.00000 0.00000 1.85396 A18 1.92373 0.00000 0.00000 0.00000 0.00000 1.92373 A19 1.91261 0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.88394 -0.00000 0.00000 -0.00000 -0.00000 1.88394 A21 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A22 1.90162 0.00000 0.00000 -0.00000 -0.00000 1.90162 A23 1.88101 0.00000 0.00000 0.00000 0.00000 1.88101 A24 1.89125 0.00000 0.00000 -0.00000 -0.00000 1.89125 A25 1.95427 0.00000 0.00000 0.00000 0.00000 1.95427 A26 1.90673 -0.00000 0.00000 0.00000 0.00000 1.90673 A27 2.13819 -0.00000 0.00000 -0.00000 -0.00000 2.13819 A28 2.11118 0.00000 0.00000 0.00000 0.00000 2.11118 A29 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 A30 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A31 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 A32 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A33 1.90154 -0.00000 0.00000 -0.00000 -0.00000 1.90154 A34 1.89801 -0.00000 0.00000 -0.00000 -0.00000 1.89801 A35 1.89487 -0.00000 0.00000 -0.00000 -0.00000 1.89487 A36 1.98688 0.00000 0.00000 0.00000 0.00000 1.98688 A37 2.11701 -0.00000 0.00000 -0.00000 -0.00000 2.11701 A38 2.17928 0.00000 0.00000 -0.00000 -0.00000 2.17928 A39 2.07532 -0.00000 0.00000 -0.00000 -0.00000 2.07532 A40 2.04815 0.00000 0.00000 -0.00000 -0.00000 2.04814 A41 2.15969 0.00000 0.00000 0.00000 0.00000 2.15969 A42 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A43 2.06007 0.00000 0.00000 0.00000 0.00000 2.06007 A44 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A45 2.00006 -0.00000 0.00000 0.00000 0.00000 2.00006 A46 2.07577 -0.00000 0.00000 -0.00000 -0.00000 2.07577 A47 2.20735 0.00000 0.00000 0.00000 0.00000 2.20735 A48 2.04396 -0.00000 0.00000 -0.00000 -0.00000 2.04396 A49 2.11342 -0.00000 0.00000 -0.00000 -0.00000 2.11342 A50 2.12580 0.00000 0.00000 0.00000 0.00000 2.12580 A51 2.06677 0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12228 -0.00000 0.00000 0.00000 0.00000 2.12228 A53 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A54 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A55 2.14138 0.00000 0.00000 0.00000 0.00000 2.14138 A56 2.21589 -0.00000 0.00000 -0.00000 -0.00000 2.21589 A57 1.92422 0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10740 -0.00000 0.00000 0.00000 0.00000 2.10740 A59 2.25156 -0.00000 0.00000 -0.00000 -0.00000 2.25156 A60 2.06724 0.00000 0.00000 0.00000 0.00000 2.06724 A61 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A62 2.13285 0.00000 0.00000 0.00000 0.00000 2.13285 A63 2.12396 0.00000 0.00000 0.00000 0.00000 2.12396 A64 2.08457 0.00000 0.00000 -0.00000 -0.00000 2.08456 A65 2.07466 -0.00000 0.00000 0.00000 0.00000 2.07466 A66 2.00363 -0.00000 0.00000 -0.00000 -0.00000 2.00363 A67 2.12317 0.00000 0.00000 0.00000 0.00000 2.12317 A68 2.15637 0.00000 0.00000 -0.00000 -0.00000 2.15637 A69 2.10857 0.00000 0.00000 -0.00000 -0.00000 2.10857 A70 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A71 2.07486 -0.00000 0.00000 0.00000 0.00000 2.07486 A72 2.10908 0.00000 0.00000 -0.00000 -0.00000 2.10908 A73 2.07370 0.00000 0.00000 -0.00000 -0.00000 2.07370 A74 2.10040 -0.00000 0.00000 0.00000 0.00000 2.10040 A75 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A76 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A77 2.09308 -0.00000 0.00000 -0.00000 -0.00000 2.09308 A78 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A79 2.10072 -0.00000 0.00000 -0.00000 -0.00000 2.10072 A80 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A81 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A82 2.09419 0.00000 0.00000 0.00000 0.00000 2.09419 A83 2.09518 0.00000 0.00000 0.00000 0.00000 2.09518 A84 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 A85 3.14202 0.00000 0.00000 0.00000 0.00000 3.14203 D1 0.00568 -0.00000 0.00000 -0.00000 -0.00000 0.00568 D2 -3.13061 -0.00000 0.00000 -0.00000 -0.00000 -3.13061 D3 -0.00497 0.00000 0.00000 0.00000 0.00000 -0.00497 D4 3.13808 0.00000 0.00000 -0.00001 -0.00001 3.13808 D5 -2.89022 -0.00000 0.00000 0.00000 0.00000 -2.89022 D6 -0.81325 0.00000 0.00000 0.00000 0.00000 -0.81325 D7 1.30911 -0.00000 0.00000 0.00000 0.00000 1.30911 D8 3.02681 -0.00000 0.00000 0.00000 0.00000 3.02681 D9 0.01442 -0.00000 0.00000 -0.00000 -0.00000 0.01442 D10 -1.01124 -0.00000 0.00000 -0.00000 -0.00000 -1.01124 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-0.00000 0.00000 -0.00000 -0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D122 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.429690D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747129 -1.563770 2.599354 2 9 0 -3.557640 -0.956617 1.729433 3 9 0 -6.923130 -0.957279 -1.513399 4 8 0 -0.782903 0.324085 -1.209763 5 7 0 -2.191444 1.985875 0.816337 6 7 0 1.565466 -1.040962 0.233171 7 7 0 -1.983725 2.729470 -0.291368 8 7 0 -3.807499 3.454275 0.812053 9 7 0 8.668230 0.759164 -1.745507 10 6 0 -1.504157 -0.181155 -0.113050 11 6 0 -0.862871 -1.542496 0.272660 12 6 0 -1.381599 0.814055 1.060321 13 6 0 -2.968661 -0.393865 -0.487143 14 6 0 -0.774670 -2.470216 -0.935760 15 6 0 0.493708 -1.360424 0.886713 16 6 0 -3.929639 -0.773780 0.442632 17 6 0 -3.407234 -0.212313 -1.795936 18 6 0 2.658687 -0.932242 1.061400 19 6 0 -5.260512 -0.969854 0.133253 20 6 0 -4.733911 -0.398507 -2.159670 21 6 0 -3.287263 2.421196 1.450458 22 6 0 2.399403 -1.179312 2.382292 23 6 0 -5.637025 -0.774498 -1.183371 24 6 0 3.956220 -0.572928 0.480105 25 6 0 -2.977916 3.597057 -0.246088 26 6 0 5.120894 -0.526529 1.254027 27 6 0 4.038271 -0.268037 -0.882536 28 6 0 6.333165 -0.183599 0.688080 29 6 0 5.245825 0.075507 -1.460233 30 6 0 6.401974 0.119883 -0.675901 31 6 0 7.652160 0.472727 -1.265722 32 1 0 -1.515927 -1.984386 1.025801 33 1 0 -0.339406 1.116157 1.146254 34 1 0 -1.705984 0.376732 1.999346 35 1 0 -0.102080 -2.047192 -1.677542 36 1 0 -1.756508 -2.606821 -1.385829 37 1 0 -0.393717 -3.443806 -0.632920 38 1 0 -1.027708 1.259997 -1.300214 39 1 0 -2.679608 0.076291 -2.539472 40 1 0 -5.971671 -1.260267 0.890822 41 1 0 -5.066799 -0.256794 -3.176835 42 1 0 -3.654541 1.967368 2.355621 43 1 0 3.074140 -1.158212 3.220548 44 1 0 -3.100049 4.356492 -1.000021 45 1 0 5.085393 -0.764395 2.307538 46 1 0 3.139026 -0.303927 -1.478825 47 1 0 7.227483 -0.151406 1.293079 48 1 0 5.300225 0.310072 -2.513413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433558 0.000000 3 F 8.724417 4.673594 0.000000 4 O 4.518226 4.240075 6.279847 0.000000 5 N 4.941087 3.370237 6.039759 2.974998 0.000000 6 N 2.557699 5.337802 8.666821 3.075752 4.859650 7 N 5.851986 4.488662 6.283566 2.841003 1.350219 8 N 7.008556 4.512203 5.880195 4.799376 2.183541 9 N 9.328327 12.825405 15.687274 9.476298 11.224989 10 C 3.786429 2.865811 5.650541 1.406505 2.456042 11 C 2.829498 3.118850 6.345016 2.384974 3.809212 12 C 3.543185 2.884120 6.361622 2.398289 1.445178 13 C 4.970134 2.361524 4.124132 2.411467 2.822462 14 C 3.954055 4.139947 6.358161 2.807715 4.993380 15 C 1.743190 4.157723 7.805931 2.976998 4.291004 16 C 5.210345 1.351913 3.580603 3.719902 3.282785 17 C 6.197075 3.606222 3.605042 2.741977 3.624107 18 C 2.533413 6.252167 9.921766 4.310578 5.665619 19 C 6.521207 2.334039 2.340068 4.850459 4.315335 20 C 7.351731 4.101246 2.350015 4.127339 4.583234 21 C 5.785864 3.400080 5.780837 4.212656 1.338818 22 C 1.710243 5.996847 10.106203 5.028930 5.791934 23 C 7.462532 3.583495 1.340296 4.976955 4.846703 24 C 3.971303 7.626673 11.067161 5.110731 6.667406 25 C 6.971846 4.997470 6.157335 4.056981 2.084033 26 C 4.692077 8.702180 12.365383 6.453574 7.744290 27 C 4.963275 8.061910 11.001153 4.868409 6.839271 28 C 6.063137 9.975470 13.460106 7.382274 8.797274 29 C 6.277399 9.420204 12.212819 6.039047 8.009073 30 C 6.748278 10.302349 13.394779 7.207577 8.919391 31 C 8.171021 11.690748 14.647367 8.436558 10.174533 32 H 2.788263 2.391652 6.061380 3.296075 4.032762 33 H 3.236366 3.872147 7.397183 2.524853 2.072510 34 H 3.184858 2.297674 6.429431 3.339645 2.055364 35 H 4.387105 4.973704 6.909528 2.511034 5.181747 36 H 4.820564 3.958802 5.425058 3.093399 5.111904 37 H 3.909432 4.666608 7.042109 3.831608 5.900306 38 H 5.131310 4.526886 6.302203 0.971618 2.522097 39 H 6.390607 4.478994 4.486488 2.329597 3.891822 40 H 6.939271 2.573522 2.603335 5.817727 4.983282 41 H 8.299054 5.180616 2.589143 4.749585 5.407648 42 H 5.648278 2.991854 5.848637 4.864016 2.123768 43 H 2.442404 6.800336 11.063274 6.058187 6.587251 44 H 7.925010 5.990696 6.566252 4.655476 3.121626 45 H 4.420938 8.664478 12.603230 6.927705 7.920860 46 H 4.892843 7.454144 10.083405 3.980995 6.238980 47 H 6.759890 10.823939 14.448724 8.405748 9.670131 48 H 7.098052 9.902929 12.329502 6.221265 8.367834 6 7 8 9 10 6 N 0.000000 7 N 5.204619 0.000000 8 N 7.029297 2.251451 0.000000 9 N 7.589788 10.929811 13.017241 0.000000 10 C 3.206513 2.955253 4.401994 10.345365 0.000000 11 C 2.479903 4.452431 5.824903 10.010621 1.553470 12 C 3.579170 2.420420 3.594077 10.434306 1.543458 13 C 4.636367 3.280800 4.147257 11.761386 1.526421 14 C 2.980840 5.377154 6.881314 10.012639 2.539449 15 C 1.295314 4.924711 6.456569 8.845566 2.526196 16 C 5.505583 4.074077 4.245920 12.878051 2.557919 17 C 5.434306 3.597804 4.517265 12.114584 2.540626 18 C 1.375832 6.065485 7.817626 6.845012 4.390073 19 C 6.827080 4.960104 4.705840 14.160830 3.846155 20 C 6.769091 4.564901 4.953110 13.458422 3.829779 21 C 6.084185 2.197318 1.321159 12.486407 3.520831 22 C 2.309396 6.452817 7.903253 7.752072 4.739286 23 C 7.345303 5.140046 5.021096 14.398210 4.310248 24 C 2.448619 6.839879 8.752365 5.378741 5.506455 25 C 6.510241 1.320293 1.352130 12.080340 4.057653 26 C 3.734682 7.966516 9.785619 4.820146 6.773439 27 C 2.820812 6.752700 8.847787 4.820413 5.596264 28 C 4.865487 8.866563 10.774162 3.501954 7.878162 29 C 4.202280 7.789490 9.926834 3.501660 6.887891 30 C 5.056262 8.790777 10.842763 2.586243 7.931856 31 C 6.448703 9.944472 12.022087 1.159586 9.251722 32 H 3.318629 4.916727 5.905592 10.905241 2.132783 33 H 3.019176 2.715386 4.195969 9.467166 2.150700 34 H 3.978896 3.295434 3.911176 11.036054 2.194125 35 H 2.728376 5.317759 7.084797 9.208615 2.809902 36 H 4.013550 5.452107 6.765658 10.960583 2.750909 37 H 3.219033 6.383895 7.831052 10.050955 3.485432 38 H 3.790810 2.022644 4.123562 9.719071 1.926988 39 H 5.191962 3.546489 4.890361 11.396058 2.708411 40 H 7.568953 5.763618 5.188135 15.011830 4.704351 41 H 7.498667 5.171948 5.591877 13.846729 4.699459 42 H 6.387748 3.221642 2.148695 13.043377 3.915947 43 H 3.348770 7.282144 8.627447 7.722168 5.747027 44 H 7.240187 2.096561 2.144317 12.328378 4.891199 45 H 4.095043 8.302640 9.955762 5.620065 7.044260 46 H 2.439312 6.070760 8.223528 5.636788 4.841443 47 H 5.828649 9.780403 11.619086 3.483948 8.844186 48 H 4.828813 7.990425 10.192908 3.483507 7.232058 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053864 0.000000 15 C 1.500173 2.876678 3.848339 2.482303 0.000000 16 C 3.166209 3.065171 1.390071 3.838188 4.484123 17 C 3.538681 3.648950 1.392209 3.573293 4.871562 18 C 3.660040 4.401530 5.861304 4.259337 2.213818 19 C 4.436958 4.368953 2.443202 4.849397 5.816468 20 C 4.712737 4.803816 2.431764 4.633090 6.126479 21 C 4.793301 2.523224 3.432255 5.994419 5.377192 22 C 3.901907 4.474047 6.137320 4.769763 2.429245 23 C 5.049990 5.066193 2.783843 5.155508 6.497265 24 C 4.920035 5.545511 6.994399 5.290151 3.574139 25 C 5.581893 3.464106 3.998206 6.491667 6.157275 26 C 6.148228 6.642070 8.275879 6.582610 4.716052 27 C 5.194220 5.858379 7.019207 5.293092 4.109438 28 C 7.334992 7.787905 9.378130 7.641125 5.960170 29 C 6.552635 7.128913 8.285228 6.557601 5.491145 30 C 7.512739 8.005020 9.386606 7.634158 6.288138 31 C 8.884453 9.334655 10.684522 8.932035 7.696548 32 H 1.090399 2.801876 2.632336 2.152491 2.108864 33 H 2.847037 1.088493 3.444000 4.169689 2.625813 34 H 2.715828 1.085470 2.893234 4.193722 3.015677 35 H 2.153325 4.161706 3.516792 1.086999 2.720665 36 H 2.163783 4.222156 2.678456 1.088682 3.432408 37 H 2.157582 4.687468 3.994212 1.088447 2.727139 38 H 3.217930 2.428215 2.676499 3.756507 3.736839 39 H 3.718749 3.897132 2.125242 3.561654 4.885984 40 H 5.153796 5.039872 3.415774 5.639965 6.466157 41 H 5.587939 5.716722 3.414003 5.323911 6.974931 42 H 4.944825 2.859056 3.758612 6.230490 5.517233 43 H 4.933333 5.330106 7.130683 5.814601 3.485154 44 H 6.436051 4.443753 4.779770 7.212174 7.011276 45 H 6.334668 6.772669 8.533190 6.911523 4.843301 46 H 4.540588 5.304073 6.188325 4.506079 3.702656 47 H 8.272256 8.666175 10.353228 8.624330 6.853509 48 H 7.012700 7.594231 8.542586 6.864644 6.119968 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619217 6.743743 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749483 1.388180 8.081502 2.420999 0.000000 21 C 3.411192 4.181965 6.837487 4.138594 4.803805 22 C 6.632006 7.218706 1.368586 7.986009 8.492541 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888506 7.715625 1.466493 9.231794 9.083899 25 C 4.525962 4.134930 7.348154 5.119650 4.765485 26 C 9.090195 9.062559 2.502832 10.451137 10.430096 27 C 8.093173 7.501530 2.474532 9.380391 8.865623 28 C 10.282690 10.052191 3.768504 11.633545 11.429613 29 C 9.409109 8.664351 3.750663 10.677785 10.015440 30 C 10.430340 9.878533 4.258800 11.741203 11.246255 31 C 11.773289 11.093269 5.685438 13.068101 12.448813 32 H 2.762545 3.831382 4.305308 3.980934 4.797672 33 H 4.117854 4.453413 3.632039 5.440119 5.703948 34 H 2.948166 4.200642 4.652259 4.234415 5.202572 35 H 4.557074 3.782174 4.045584 5.572168 4.940088 36 H 3.380209 2.937134 5.318561 4.155155 3.786874 37 H 4.559451 4.569075 4.300680 5.512999 5.517436 38 H 3.949047 2.841757 4.896187 4.994366 4.150331 39 H 3.343374 1.079620 6.517731 3.859915 2.142392 40 H 2.146494 3.859172 8.638275 1.078888 3.402966 41 H 3.828962 2.159402 8.837534 3.391557 1.079593 42 H 3.353968 4.695487 7.066796 4.018126 5.210591 43 H 7.544370 8.250336 2.210335 8.890067 9.512600 44 H 5.393437 4.647776 8.085989 5.858487 5.159875 45 H 9.205910 9.448175 2.733118 10.573906 10.793913 46 H 7.340217 6.554577 2.660498 8.578723 7.902888 47 H 11.206783 11.074427 4.640827 12.568416 12.452209 48 H 9.752094 8.752571 4.615230 10.962309 10.065342 21 22 23 24 25 21 C 0.000000 22 C 6.794861 0.000000 23 C 4.761397 8.801250 0.000000 24 C 7.897747 2.531738 9.738488 0.000000 25 C 2.087251 7.657522 5.201909 8.123938 0.000000 26 C 8.912057 3.017552 11.033368 1.399133 9.211136 27 C 8.144831 3.765025 9.693212 1.398743 8.035602 28 C 9.995939 4.397304 12.130002 2.417581 10.092683 29 C 9.316006 4.943854 10.919505 2.418359 9.028033 30 C 10.183259 5.202022 12.082837 2.792499 10.012882 31 C 11.438756 6.605202 13.347839 4.219156 11.126527 32 H 4.767296 4.221140 4.829878 5.677535 5.908267 33 H 3.238136 3.781275 6.088227 4.663600 3.880105 34 H 2.642263 4.407053 5.187303 5.938897 4.126776 35 H 6.316349 4.846946 5.700840 4.826872 6.494385 36 H 5.972327 5.788619 4.296139 6.344580 6.424870 37 H 6.863768 4.692649 5.909355 5.329420 7.510092 38 H 3.744352 5.590722 5.039705 5.600776 3.221233 39 H 4.667694 7.183082 3.362910 7.319396 4.212410 40 H 4.590469 8.503289 2.156441 9.960128 5.817966 41 H 5.634734 9.354096 2.137071 9.741049 5.273034 42 H 1.077113 6.822942 4.896177 8.239803 3.143660 43 H 7.510847 1.076284 9.768630 2.937797 8.441417 44 H 3.128142 8.504654 5.726860 8.733893 1.077067 45 H 8.999108 2.718877 11.276383 2.156665 9.516314 46 H 7.569952 4.027601 8.793623 2.139527 7.358960 47 H 10.826030 5.055031 13.115511 3.397024 10.980446 48 H 9.690927 5.882258 11.071077 3.398115 9.190900 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798884 6.118556 8.060095 7.492985 8.367610 33 H 5.703061 5.019565 6.813405 6.250723 7.054007 34 H 6.926589 6.458903 8.164637 7.770912 8.541774 35 H 6.179480 4.576017 7.105035 5.757878 6.928364 36 H 7.654744 6.269184 8.695741 7.498872 8.631323 37 H 6.517822 5.458053 7.591109 6.698839 7.673536 38 H 6.893557 5.307870 7.760138 6.386379 7.542533 39 H 8.694933 6.927763 9.576781 7.998578 9.270919 40 H 11.122737 10.214121 12.353514 11.538803 12.548567 41 H 11.112803 9.389688 12.037529 10.459798 11.744332 42 H 9.189194 8.640720 10.351890 9.866934 10.664747 43 H 2.907822 4.307814 4.240814 5.305468 5.281129 44 H 9.823875 8.506214 10.604133 9.391072 10.408763 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079579 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764338 0.000000 33 H 8.372381 3.318445 0.000000 34 H 9.911848 2.561013 1.772583 0.000000 35 H 8.163812 3.051389 4.246990 4.686942 0.000000 36 H 9.900559 2.502252 4.720189 4.512599 1.770709 37 H 8.970831 2.478027 4.895066 4.821554 1.768282 38 H 8.715566 4.021782 2.545517 3.482429 3.454948 39 H 10.417535 4.279219 4.488034 4.651783 3.449022 40 H 13.901897 4.516218 6.118419 4.701562 6.455064 41 H 12.882410 5.766751 6.551515 6.203973 5.486514 42 H 11.966184 4.685984 3.630048 2.540459 6.708433 43 H 6.613989 5.154434 4.596492 5.166911 5.905077 44 H 11.435219 6.842524 4.767328 5.174757 7.103099 45 H 4.570224 6.834374 5.857773 6.893472 6.666057 46 H 4.584428 5.546682 4.583358 6.002923 3.685544 47 H 2.667837 8.937476 7.673727 8.976891 8.132718 48 H 2.667356 8.015641 6.771142 8.334050 5.953173 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935830 4.793015 0.000000 39 H 3.063021 4.609916 2.380273 0.000000 40 H 4.976339 6.180874 5.966167 4.938723 0.000000 41 H 4.437156 6.202116 4.704957 2.493162 4.286208 42 H 6.206786 6.988931 4.556946 5.337472 4.234662 43 H 6.830251 5.665614 6.565834 8.234528 9.341559 44 H 7.102230 8.264602 3.738047 4.568020 6.585551 45 H 7.990438 6.770981 7.381331 9.192144 11.158479 46 H 5.410935 4.801528 4.454148 5.926723 9.462273 47 H 9.691115 8.522445 8.767292 10.625007 13.251757 48 H 7.718625 7.074520 6.512829 7.983299 11.878991 41 42 43 44 45 41 H 0.000000 42 H 6.127760 0.000000 43 H 10.392976 7.469437 0.000000 44 H 5.467087 4.156406 9.292242 0.000000 45 H 11.550023 9.157035 2.243617 10.206121 0.000000 46 H 8.379799 8.124919 4.776831 7.802231 4.282163 47 H 13.082073 11.137174 4.688183 11.499451 2.448149 48 H 10.403685 10.326759 6.323734 9.446082 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901099 0.0620183 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3312677004 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2914522218 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 247. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 2783 2601. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 247. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2775 2557. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000687 -0.000003376 -0.000002051 2 9 0.000000350 -0.000003271 -0.000000916 3 9 0.000000193 0.000000052 -0.000000474 4 8 -0.000000162 0.000001176 0.000000702 5 7 -0.000000364 -0.000001379 0.000003135 6 7 0.000000272 0.000000115 -0.000001453 7 7 -0.000000847 -0.000000441 0.000003676 8 7 -0.000001005 -0.000002304 0.000005247 9 7 -0.000000377 0.000004857 0.000000357 10 6 0.000000075 -0.000000209 -0.000000100 11 6 0.000000386 -0.000000594 -0.000001827 12 6 -0.000000189 -0.000001689 0.000001364 13 6 -0.000000050 -0.000000236 -0.000000158 14 6 0.000000609 0.000000964 -0.000003176 15 6 0.000000398 -0.000000994 -0.000001660 16 6 0.000000111 -0.000001823 -0.000000460 17 6 -0.000000120 0.000001420 0.000000162 18 6 0.000000193 -0.000000775 -0.000001379 19 6 0.000000534 -0.000001652 -0.000000516 20 6 -0.000000111 0.000001531 0.000000021 21 6 -0.000000855 -0.000002937 0.000003543 22 6 0.000000539 -0.000002374 -0.000001549 23 6 -0.000000102 -0.000000018 -0.000000608 24 6 0.000000345 0.000000503 -0.000000878 25 6 -0.000000926 -0.000000439 0.000005387 26 6 0.000000243 -0.000000249 -0.000000920 27 6 -0.000000005 0.000002333 -0.000000790 28 6 0.000000083 0.000000866 -0.000000527 29 6 -0.000000241 0.000003419 -0.000000291 30 6 -0.000000123 0.000002792 -0.000000393 31 6 -0.000000317 0.000003687 0.000000127 32 1 0.000000643 -0.000001771 -0.000002430 33 1 -0.000000246 -0.000001629 0.000001684 34 1 0.000000054 -0.000003141 0.000000749 35 1 0.000000412 0.000002193 -0.000002579 36 1 0.000000617 0.000001361 -0.000003154 37 1 0.000000878 0.000000747 -0.000004406 38 1 -0.000000547 0.000001466 0.000001919 39 1 -0.000000281 0.000002620 0.000000484 40 1 0.000000352 -0.000002892 -0.000001034 41 1 -0.000000231 0.000002788 0.000000219 42 1 -0.000000308 -0.000004130 0.000003023 43 1 0.000000596 -0.000003418 -0.000001683 44 1 -0.000001326 0.000000453 0.000006164 45 1 0.000000401 -0.000001609 -0.000001404 46 1 -0.000000049 0.000002838 -0.000000531 47 1 0.000000152 0.000000334 -0.000000691 48 1 -0.000000338 0.000004834 0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006164 RMS 0.000001819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000053 Search for a local minimum. Step number 225 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= 9.09D-12 DEPred=-1.43D-11 R=-6.36D-01 Trust test=-6.36D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-3.69902819D-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= 1.41320464D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003246 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 -0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 -0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 -0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 -0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 -0.00000 0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 0.00000 0.00000 0.00000 0.00000 2.64378 R48 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 -0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 0.00000 0.00000 0.00000 0.00000 1.56033 A2 1.86440 -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 0.000216 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.212013D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563775 2.599344 2 9 0 -3.557639 -0.956626 1.729429 3 9 0 -6.923134 -0.957272 -1.513397 4 8 0 -0.782906 0.324094 -1.209764 5 7 0 -2.191446 1.985873 0.816350 6 7 0 1.565467 -1.040962 0.233163 7 7 0 -1.983733 2.729472 -0.291354 8 7 0 -3.807505 3.454268 0.812079 9 7 0 8.668241 0.759149 -1.745501 10 6 0 -1.504159 -0.181152 -0.113052 11 6 0 -0.862871 -1.542495 0.272649 12 6 0 -1.381599 0.814053 1.060324 13 6 0 -2.968663 -0.393861 -0.487144 14 6 0 -0.774668 -2.470206 -0.935778 15 6 0 0.493708 -1.360425 0.886703 16 6 0 -3.929640 -0.773783 0.442630 17 6 0 -3.407239 -0.212301 -1.795935 18 6 0 2.658687 -0.932242 1.061393 19 6 0 -5.260512 -0.969856 0.133251 20 6 0 -4.733916 -0.398494 -2.159669 21 6 0 -3.287265 2.421186 1.450476 22 6 0 2.399401 -1.179313 2.382285 23 6 0 -5.637028 -0.774493 -1.183371 24 6 0 3.956222 -0.572928 0.480101 25 6 0 -2.977925 3.597058 -0.246063 26 6 0 5.120883 -0.526471 1.254039 27 6 0 4.038288 -0.268098 -0.882553 28 6 0 6.333157 -0.183546 0.688095 29 6 0 5.245845 0.075441 -1.460248 30 6 0 6.401981 0.119874 -0.675900 31 6 0 7.652169 0.472712 -1.265718 32 1 0 -1.515927 -1.984390 1.025787 33 1 0 -0.339406 1.116155 1.146258 34 1 0 -1.705981 0.376723 1.999347 35 1 0 -0.102074 -2.047180 -1.677554 36 1 0 -1.756504 -2.606805 -1.385851 37 1 0 -0.393719 -3.443800 -0.632942 38 1 0 -1.027713 1.260005 -1.300211 39 1 0 -2.679614 0.076308 -2.539471 40 1 0 -5.971671 -1.260274 0.890819 41 1 0 -5.066805 -0.256776 -3.176833 42 1 0 -3.654537 1.967354 2.355639 43 1 0 3.074137 -1.158217 3.220541 44 1 0 -3.100062 4.356497 -0.999993 45 1 0 5.085371 -0.764284 2.307562 46 1 0 3.139053 -0.304032 -1.478853 47 1 0 7.227465 -0.151307 1.293106 48 1 0 5.300256 0.309958 -2.513437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433554 0.000000 3 F 8.724414 4.673594 0.000000 4 O 4.518224 4.240076 6.279848 0.000000 5 N 4.941081 3.370237 6.039760 2.975001 0.000000 6 N 2.557699 5.337803 8.666823 3.075755 4.859653 7 N 5.851983 4.488659 6.283562 2.841005 1.350219 8 N 7.008549 4.512200 5.880193 4.799379 2.183541 9 N 9.328327 12.825411 15.687286 9.476310 11.225004 10 C 3.786427 2.865812 5.650542 1.406505 2.456043 11 C 2.829498 3.118850 6.345016 2.384973 3.809213 12 C 3.543180 2.884121 6.361622 2.398289 1.445177 13 C 4.970132 2.361524 4.124132 2.411467 2.822464 14 C 3.954057 4.139949 6.358164 2.807712 4.993381 15 C 1.743189 4.157722 7.805931 2.976999 4.291004 16 C 5.210341 1.351913 3.580603 3.719903 3.282787 17 C 6.197073 3.606222 3.605042 2.741978 3.624108 18 C 2.533413 6.252166 9.921767 4.310579 5.665618 19 C 6.521203 2.334039 2.340068 4.850459 4.315336 20 C 7.351729 4.101246 2.350015 4.127340 4.583236 21 C 5.785856 3.400078 5.780836 4.212658 1.338818 22 C 1.710243 5.996843 10.106201 5.028928 5.791927 23 C 7.462530 3.583495 1.340296 4.976956 4.846704 24 C 3.971304 7.626674 11.067165 5.110736 6.667409 25 C 6.971841 4.997468 6.157332 4.056985 2.084032 26 C 4.692076 8.702170 12.365380 6.453565 7.744262 27 C 4.963277 8.061924 11.001168 4.868436 6.839315 28 C 6.063136 9.975463 13.460106 7.382270 8.797254 29 C 6.277401 9.420219 12.212835 6.039073 8.009116 30 C 6.748278 10.302354 13.394787 7.207587 8.919403 31 C 8.171021 11.690753 14.647377 8.436570 10.174548 32 H 2.788264 2.391652 6.061379 3.296074 4.032763 33 H 3.236362 3.872148 7.397184 2.524854 2.072510 34 H 3.184851 2.297675 6.429432 3.339645 2.055364 35 H 4.387104 4.973708 6.909537 2.511035 5.181752 36 H 4.820566 3.958806 5.425061 3.093391 5.111903 37 H 3.909437 4.666607 7.042107 3.831607 5.900306 38 H 5.131308 4.526886 6.302202 0.971618 2.522100 39 H 6.390607 4.478994 4.486488 2.329597 3.891823 40 H 6.939267 2.573523 2.603334 5.817728 4.983284 41 H 8.299053 5.180616 2.589144 4.749586 5.407650 42 H 5.648267 2.991853 5.848641 4.864017 2.123768 43 H 2.442403 6.800331 11.063271 6.058187 6.587245 44 H 7.925005 5.990693 6.566247 4.655480 3.121625 45 H 4.420936 8.664459 12.603220 6.927685 7.920804 46 H 4.892847 7.454169 10.083428 3.981044 6.239057 47 H 6.759888 10.823926 14.448719 8.405736 9.670093 48 H 7.098055 9.902952 12.329526 6.221304 8.367901 6 7 8 9 10 6 N 0.000000 7 N 5.204624 0.000000 8 N 7.029300 2.251452 0.000000 9 N 7.589789 10.929834 13.017262 0.000000 10 C 3.206515 2.955252 4.401994 10.345374 0.000000 11 C 2.479903 4.452430 5.824903 10.010623 1.553470 12 C 3.579172 2.420419 3.594076 10.434316 1.543458 13 C 4.636369 3.280798 4.147256 11.761396 1.526422 14 C 2.980838 5.377153 6.881315 10.012638 2.539450 15 C 1.295314 4.924713 6.456568 8.845568 2.526197 16 C 5.505585 4.074075 4.245919 12.878059 2.557920 17 C 5.434310 3.597800 4.517265 12.114597 2.540626 18 C 1.375832 6.065488 7.817625 6.845012 4.390073 19 C 6.827081 4.960101 4.705838 14.160838 3.846156 20 C 6.769094 4.564897 4.953110 13.458435 3.829780 21 C 6.084187 2.197318 1.321158 12.486423 3.520831 22 C 2.309396 6.452814 7.903246 7.752071 4.739284 23 C 7.345306 5.140042 5.021095 14.398221 4.310249 24 C 2.448621 6.839888 8.752370 5.378741 5.506458 25 C 6.510246 1.320293 1.352131 12.080365 4.057653 26 C 3.734685 7.966491 9.785588 4.820146 6.773430 27 C 2.820812 6.752754 8.847839 4.820413 5.596285 28 C 4.865489 8.866547 10.774139 3.501954 7.878157 29 C 4.202282 7.789544 9.926887 3.501660 6.887911 30 C 5.056264 8.790795 10.842780 2.586243 7.931864 31 C 6.448705 9.944494 12.022107 1.159586 9.251731 32 H 3.318629 4.916727 5.905591 10.905242 2.132782 33 H 3.019178 2.715388 4.195969 9.467176 2.150701 34 H 3.978896 3.295434 3.911175 11.036060 2.194125 35 H 2.728371 5.317763 7.084802 9.208611 2.809906 36 H 4.013548 5.452102 6.765656 10.960580 2.750907 37 H 3.219034 6.383895 7.831051 10.050955 3.485432 38 H 3.790814 2.022647 4.123566 9.719088 1.926988 39 H 5.191966 3.546486 4.890362 11.396073 2.708411 40 H 7.568954 5.763615 5.188132 15.011838 4.704352 41 H 7.498670 5.171943 5.591878 13.846743 4.699460 42 H 6.387747 3.221642 2.148695 13.043388 3.915947 43 H 3.348770 7.282142 8.627439 7.722167 5.747025 44 H 7.240193 2.096561 2.144317 12.328408 4.891199 45 H 4.095046 8.302586 9.955697 5.620064 7.044240 46 H 2.439311 6.070852 8.223616 5.636787 4.841480 47 H 5.828652 9.780367 11.619041 3.483949 8.844174 48 H 4.828814 7.990507 10.192990 3.483507 7.232088 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053866 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166210 3.065172 1.390071 3.838190 4.484123 17 C 3.538681 3.648950 1.392209 3.573295 4.871563 18 C 3.660041 4.401529 5.861305 4.259337 2.213818 19 C 4.436958 4.368954 2.443201 4.849399 5.816467 20 C 4.712738 4.803817 2.431764 4.633092 6.126480 21 C 4.793301 2.523224 3.432255 5.994420 5.377191 22 C 3.901908 4.474041 6.137318 4.769765 2.429245 23 C 5.049990 5.066194 2.783843 5.155511 6.497265 24 C 4.920036 5.545513 6.994402 5.290151 3.574140 25 C 5.581893 3.464105 3.998206 6.491668 6.157275 26 C 6.148231 6.642048 8.275872 6.582623 4.716053 27 C 5.194221 5.858412 7.019226 5.293077 4.109439 28 C 7.334995 7.787889 9.378127 7.641135 5.960172 29 C 6.552637 7.128944 8.285247 6.557588 5.491146 30 C 7.512742 8.005028 9.386614 7.634156 6.288140 31 C 8.884455 9.334664 10.684531 8.932033 7.696550 32 H 1.090399 2.801878 2.632334 2.152491 2.108865 33 H 2.847038 1.088493 3.444001 4.169689 2.625813 34 H 2.715828 1.085470 2.893234 4.193722 3.015675 35 H 2.153326 4.161708 3.516799 1.086999 2.720663 36 H 2.163783 4.222155 2.678455 1.088682 3.432408 37 H 2.157582 4.687469 3.994210 1.088447 2.727141 38 H 3.217930 2.428217 2.676498 3.756504 3.736840 39 H 3.718750 3.897132 2.125242 3.561655 4.885985 40 H 5.153797 5.039873 3.415774 5.639968 6.466157 41 H 5.587939 5.716722 3.414003 5.323913 6.974932 42 H 4.944824 2.859055 3.758614 6.230491 5.517230 43 H 4.933332 5.330101 7.130680 5.814602 3.485154 44 H 6.436050 4.443752 4.779768 7.212174 7.011277 45 H 6.334672 6.772625 8.533174 6.911547 4.843303 46 H 4.540589 5.304133 6.188356 4.506047 3.702658 47 H 8.272259 8.666146 10.353219 8.624346 6.853511 48 H 7.012702 7.594279 8.542614 6.864621 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619216 6.743745 0.000000 19 C 1.380356 2.780337 7.973492 0.000000 20 C 2.749484 1.388180 8.081504 2.420999 0.000000 21 C 3.411192 4.181966 6.837485 4.138593 4.803805 22 C 6.632003 7.218705 1.368586 7.986006 8.492540 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888508 7.715630 1.466494 9.231796 9.083904 25 C 4.525961 4.134929 7.348156 5.119647 4.765484 26 C 9.090187 9.062555 2.502832 10.451130 10.430093 27 C 8.093188 7.501550 2.474533 9.380406 8.865641 28 C 10.282686 10.052191 3.768504 11.633542 11.429613 29 C 9.409125 8.664371 3.750664 10.677800 10.015459 30 C 10.430346 9.878543 4.258801 11.741209 11.246265 31 C 11.773296 11.093281 5.685438 13.068109 12.448826 32 H 2.762544 3.831380 4.305309 3.980932 4.797671 33 H 4.117856 4.453413 3.632037 5.440120 5.703949 34 H 2.948167 4.200642 4.652255 4.234416 5.202573 35 H 4.557080 3.782183 4.045580 5.572175 4.940097 36 H 3.380211 2.937131 5.318560 4.155159 3.786874 37 H 4.559449 4.569074 4.300684 5.512996 5.517435 38 H 3.949047 2.841755 4.896189 4.994365 4.150329 39 H 3.343374 1.079620 6.517734 3.859914 2.142392 40 H 2.146494 3.859172 8.638274 1.078888 3.402966 41 H 3.828963 2.159402 8.837536 3.391557 1.079594 42 H 3.353970 4.695490 7.066790 4.018130 5.210595 43 H 7.544367 8.250335 2.210335 8.890063 9.512599 44 H 5.393435 4.647774 8.085991 5.858483 5.159871 45 H 9.205894 9.448163 2.733119 10.573892 10.793903 46 H 7.340244 6.554608 2.660499 8.578747 7.902916 47 H 11.206773 11.074422 4.640828 12.568407 12.452204 48 H 9.752118 8.752601 4.615231 10.962331 10.065370 21 22 23 24 25 21 C 0.000000 22 C 6.794853 0.000000 23 C 4.761397 8.801248 0.000000 24 C 7.897750 2.531738 9.738492 0.000000 25 C 2.087250 7.657517 5.201907 8.123946 0.000000 26 C 8.912026 3.017550 11.033365 1.399133 9.211107 27 C 8.144875 3.765027 9.693228 1.398743 8.035658 28 C 9.995917 4.397302 12.130001 2.417581 10.092664 29 C 9.316050 4.943855 10.919522 2.418359 9.028090 30 C 10.183270 5.202022 12.082846 2.792499 10.012902 31 C 11.438771 6.605202 13.347849 4.219156 11.126551 32 H 4.767295 4.221140 4.829877 5.677536 5.908266 33 H 3.238136 3.781269 6.088228 4.663603 3.880106 34 H 2.642261 4.407045 5.187304 5.938896 4.126774 35 H 6.316353 4.846944 5.700848 4.826869 6.494391 36 H 5.972326 5.788621 4.296142 6.344579 6.424866 37 H 6.863767 4.692656 5.909354 5.329424 7.510092 38 H 3.744355 5.590721 5.039704 5.600783 3.221237 39 H 4.667695 7.183082 3.362910 7.319402 4.212410 40 H 4.590468 8.503286 2.156440 9.960131 5.817963 41 H 5.634734 9.354095 2.137071 9.741054 5.273032 42 H 1.077113 6.822931 4.896181 8.239802 3.143659 43 H 7.510838 1.076284 9.768628 2.937796 8.441413 44 H 3.128142 8.504651 5.726856 8.733903 1.077067 45 H 8.999047 2.718873 11.276372 2.156666 9.516252 46 H 7.570029 4.027604 8.793648 2.139527 7.359055 47 H 10.825988 5.055028 13.115505 3.397024 10.980404 48 H 9.690996 5.882260 11.071102 3.398115 9.190990 26 27 28 29 30 26 C 0.000000 27 C 2.409107 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798887 6.118555 8.060098 7.492985 8.367612 33 H 5.703034 5.019605 6.813386 6.250758 7.054016 34 H 6.926566 6.458929 8.164620 7.770936 8.541778 35 H 6.179488 4.575998 7.105042 5.757862 6.928359 36 H 7.654754 6.269169 8.695749 7.498858 8.631321 37 H 6.517848 5.458029 7.591130 6.698819 7.673537 38 H 6.893543 5.307910 7.760129 6.386418 7.542548 39 H 8.694931 6.927785 9.576782 7.998601 9.270932 40 H 11.122731 10.214135 12.353511 11.538817 12.548573 41 H 11.112801 9.389706 12.037531 10.459817 11.744343 42 H 9.189161 8.640757 10.351865 9.866971 10.664753 43 H 2.907817 4.307816 4.240811 5.305470 5.281128 44 H 9.823847 8.506274 10.604114 9.391136 10.408786 45 H 1.080614 3.394026 2.125300 3.863584 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372391 3.318447 0.000000 34 H 9.911854 2.561015 1.772582 0.000000 35 H 8.163807 3.051389 4.246990 4.686942 0.000000 36 H 9.900556 2.502254 4.720187 4.512600 1.770709 37 H 8.970831 2.478025 4.895068 4.821553 1.768282 38 H 8.715583 4.021781 2.545520 3.482430 3.454949 39 H 10.417549 4.279218 4.488034 4.651783 3.449031 40 H 13.901904 4.516217 6.118421 4.701564 6.455071 41 H 12.882423 5.766750 6.551515 6.203974 5.486524 42 H 11.966194 4.685984 3.630046 2.540457 6.708437 43 H 6.613988 5.154434 4.596488 5.166903 5.905075 44 H 11.435247 6.842523 4.767329 5.174756 7.103105 45 H 4.570224 6.834379 5.857720 6.893429 6.666075 46 H 4.584428 5.546680 4.583428 6.002971 3.685506 47 H 2.667837 8.937480 7.673693 8.976862 8.132730 48 H 2.667356 8.015640 6.771197 8.334089 5.953148 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935822 4.793014 0.000000 39 H 3.063016 4.609916 2.380269 0.000000 40 H 4.976345 6.180872 5.966166 4.938722 0.000000 41 H 4.437155 6.202115 4.704955 2.493162 4.286208 42 H 6.206787 6.988929 4.556949 5.337474 4.234665 43 H 6.830252 5.665620 6.565834 8.234528 9.341556 44 H 7.102225 8.264602 3.738050 4.568018 6.585546 45 H 7.990459 6.771026 7.381299 9.192134 11.158465 46 H 5.410905 4.801478 4.454219 5.926758 9.462296 47 H 9.691129 8.522478 8.767272 10.625002 13.251748 48 H 7.718602 7.074483 6.512887 7.983333 11.879012 41 42 43 44 45 41 H 0.000000 42 H 6.127764 0.000000 43 H 10.392975 7.469425 0.000000 44 H 5.467083 4.156406 9.292239 0.000000 45 H 11.550014 9.156973 2.243608 10.206058 0.000000 46 H 8.379826 8.124986 4.776835 7.802332 4.282164 47 H 13.082070 11.137130 4.688177 11.499409 2.448148 48 H 10.403713 10.326819 6.323737 9.446181 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901104 0.0620181 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3308477796 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2910323057 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1874. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3297 2984. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3159. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3633 238. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000606 -0.000003148 -0.000001989 2 9 0.000000442 -0.000003363 -0.000000738 3 9 0.000000038 0.000000041 -0.000000580 4 8 -0.000000286 0.000001573 0.000000571 5 7 -0.000000611 -0.000002042 0.000002792 6 7 0.000000311 0.000000127 -0.000001333 7 7 -0.000000829 0.000000051 0.000004222 8 7 -0.000000882 -0.000002006 0.000004875 9 7 -0.000000418 0.000004700 0.000000392 10 6 -0.000000048 -0.000000351 0.000000148 11 6 0.000000473 -0.000000621 -0.000001861 12 6 -0.000000148 -0.000001913 0.000001310 13 6 0.000000130 -0.000000166 -0.000000105 14 6 0.000000573 0.000001065 -0.000003010 15 6 0.000000461 -0.000001095 -0.000001781 16 6 0.000000325 -0.000001604 -0.000000651 17 6 -0.000000130 0.000001418 0.000000143 18 6 0.000000466 -0.000000554 -0.000001306 19 6 0.000000008 -0.000001695 -0.000000866 20 6 -0.000000113 0.000001520 0.000000023 21 6 -0.000000327 -0.000002818 0.000003731 22 6 0.000000502 -0.000002615 -0.000001756 23 6 0.000000267 -0.000000041 -0.000000203 24 6 0.000000010 0.000000446 -0.000001077 25 6 -0.000001207 -0.000000602 0.000005003 26 6 0.000000227 -0.000000201 -0.000001124 27 6 -0.000000057 0.000002296 -0.000000392 28 6 0.000000095 0.000000879 -0.000000817 29 6 -0.000000117 0.000003433 -0.000000171 30 6 -0.000000120 0.000002629 -0.000000159 31 6 -0.000000234 0.000003995 0.000000045 32 1 0.000000613 -0.000001831 -0.000002329 33 1 -0.000000242 -0.000001632 0.000001615 34 1 0.000000034 -0.000003163 0.000000812 35 1 0.000000399 0.000002203 -0.000002591 36 1 0.000000564 0.000001322 -0.000003211 37 1 0.000000906 0.000000703 -0.000004432 38 1 -0.000000457 0.000001403 0.000001883 39 1 -0.000000266 0.000002611 0.000000456 40 1 0.000000463 -0.000002879 -0.000001006 41 1 -0.000000241 0.000002786 0.000000253 42 1 -0.000000448 -0.000004229 0.000003137 43 1 0.000000579 -0.000003426 -0.000001681 44 1 -0.000001375 0.000000436 0.000006252 45 1 0.000000386 -0.000001669 -0.000001268 46 1 -0.000000092 0.000002869 -0.000000569 47 1 0.000000107 0.000000306 -0.000000729 48 1 -0.000000338 0.000004854 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006252 RMS 0.000001819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000052 Search for a local minimum. Step number 226 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= -4.55D-13 DEPred=-1.21D-11 R= 3.75D-02 Trust test= 3.75D-02 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-3.68939439D-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= 1.41320465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003626 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 -0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 -0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 -0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 -0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 -0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 -0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 -0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 -0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 -0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 -0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 0.00000 0.00000 0.00000 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0.00001 0.00714 D103 0.00222 -0.00000 0.00000 0.00000 0.00000 0.00222 D104 -3.13416 0.00000 0.00000 0.00001 0.00001 -3.13415 D105 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D106 0.00050 0.00000 0.00000 -0.00000 -0.00000 0.00050 D107 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D108 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D109 -0.00166 0.00000 0.00000 -0.00000 -0.00000 -0.00167 D110 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D111 3.13478 0.00000 0.00000 -0.00001 -0.00001 3.13478 D112 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D113 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D114 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D115 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D120 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D122 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.429439D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747129 -1.563769 2.599355 2 9 0 -3.557641 -0.956616 1.729433 3 9 0 -6.923130 -0.957279 -1.513400 4 8 0 -0.782902 0.324084 -1.209763 5 7 0 -2.191444 1.985876 0.816336 6 7 0 1.565466 -1.040962 0.233172 7 7 0 -1.983724 2.729470 -0.291370 8 7 0 -3.807499 3.454275 0.812049 9 7 0 8.668229 0.759166 -1.745508 10 6 0 -1.504157 -0.181155 -0.113049 11 6 0 -0.862871 -1.542497 0.272662 12 6 0 -1.381599 0.814056 1.060321 13 6 0 -2.968661 -0.393866 -0.487143 14 6 0 -0.774670 -2.470217 -0.935758 15 6 0 0.493708 -1.360424 0.886715 16 6 0 -3.929640 -0.773780 0.442632 17 6 0 -3.407234 -0.212314 -1.795936 18 6 0 2.658687 -0.932242 1.061401 19 6 0 -5.260512 -0.969853 0.133252 20 6 0 -4.733911 -0.398508 -2.159670 21 6 0 -3.287263 2.421196 1.450456 22 6 0 2.399403 -1.179312 2.382293 23 6 0 -5.637025 -0.774499 -1.183372 24 6 0 3.956220 -0.572928 0.480105 25 6 0 -2.977915 3.597057 -0.246090 26 6 0 5.120895 -0.526536 1.254026 27 6 0 4.038269 -0.268030 -0.882534 28 6 0 6.333166 -0.183605 0.688078 29 6 0 5.245822 0.075515 -1.460232 30 6 0 6.401973 0.119884 -0.675901 31 6 0 7.652159 0.472728 -1.265723 32 1 0 -1.515928 -1.984385 1.025803 33 1 0 -0.339406 1.116157 1.146254 34 1 0 -1.705984 0.376733 1.999346 35 1 0 -0.102080 -2.047194 -1.677540 36 1 0 -1.756508 -2.606822 -1.385827 37 1 0 -0.393717 -3.443807 -0.632916 38 1 0 -1.027707 1.259996 -1.300214 39 1 0 -2.679608 0.076289 -2.539473 40 1 0 -5.971672 -1.260266 0.890822 41 1 0 -5.066798 -0.256796 -3.176836 42 1 0 -3.654542 1.967370 2.355619 43 1 0 3.074140 -1.158211 3.220548 44 1 0 -3.100047 4.356492 -1.000025 45 1 0 5.085396 -0.764408 2.307535 46 1 0 3.139023 -0.303915 -1.478822 47 1 0 7.227485 -0.151418 1.293076 48 1 0 5.300221 0.310085 -2.513410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433559 0.000000 3 F 8.724418 4.673594 0.000000 4 O 4.518226 4.240075 6.279847 0.000000 5 N 4.941088 3.370237 6.039759 2.974998 0.000000 6 N 2.557699 5.337803 8.666821 3.075752 4.859650 7 N 5.851987 4.488662 6.283567 2.841003 1.350219 8 N 7.008557 4.512203 5.880194 4.799375 2.183541 9 N 9.328327 12.825405 15.687272 9.476297 11.224987 10 C 3.786430 2.865811 5.650541 1.406505 2.456042 11 C 2.829498 3.118850 6.345016 2.384974 3.809212 12 C 3.543186 2.884120 6.361622 2.398289 1.445178 13 C 4.970135 2.361524 4.124132 2.411467 2.822462 14 C 3.954054 4.139947 6.358161 2.807715 4.993380 15 C 1.743190 4.157723 7.805931 2.976998 4.291004 16 C 5.210346 1.351913 3.580603 3.719902 3.282785 17 C 6.197076 3.606222 3.605042 2.741977 3.624107 18 C 2.533413 6.252167 9.921766 4.310578 5.665619 19 C 6.521208 2.334039 2.340068 4.850459 4.315335 20 C 7.351731 4.101246 2.350015 4.127339 4.583235 21 C 5.785866 3.400080 5.780836 4.212655 1.338818 22 C 1.710243 5.996848 10.106203 5.028930 5.791935 23 C 7.462533 3.583495 1.340296 4.976955 4.846703 24 C 3.971303 7.626673 11.067161 5.110730 6.667405 25 C 6.971846 4.997471 6.157335 4.056981 2.084033 26 C 4.692077 8.702182 12.365384 6.453575 7.744293 27 C 4.963275 8.061908 11.001151 4.868405 6.839266 28 C 6.063137 9.975471 13.460106 7.382275 8.797276 29 C 6.277399 9.420203 12.212817 6.039044 8.009068 30 C 6.748278 10.302349 13.394777 7.207576 8.919389 31 C 8.171021 11.690748 14.647365 8.436556 10.174531 32 H 2.788263 2.391652 6.061381 3.296075 4.032762 33 H 3.236367 3.872147 7.397183 2.524853 2.072510 34 H 3.184859 2.297674 6.429431 3.339645 2.055364 35 H 4.387105 4.973704 6.909528 2.511034 5.181747 36 H 4.820564 3.958801 5.425058 3.093399 5.111904 37 H 3.909431 4.666608 7.042109 3.831608 5.900306 38 H 5.131310 4.526886 6.302203 0.971618 2.522096 39 H 6.390608 4.478994 4.486488 2.329597 3.891822 40 H 6.939272 2.573522 2.603335 5.817727 4.983283 41 H 8.299055 5.180616 2.589143 4.749585 5.407648 42 H 5.648279 2.991854 5.848637 4.864015 2.123768 43 H 2.442404 6.800337 11.063275 6.058187 6.587252 44 H 7.925011 5.990696 6.566253 4.655476 3.121626 45 H 4.420938 8.664481 12.603231 6.927707 7.920867 46 H 4.892843 7.454141 10.083402 3.980989 6.238971 47 H 6.759890 10.823941 14.448724 8.405749 9.670136 48 H 7.098052 9.902927 12.329499 6.221260 8.367826 6 7 8 9 10 6 N 0.000000 7 N 5.204618 0.000000 8 N 7.029296 2.251451 0.000000 9 N 7.589787 10.929808 13.017238 0.000000 10 C 3.206513 2.955253 4.401993 10.345364 0.000000 11 C 2.479903 4.452431 5.824903 10.010621 1.553470 12 C 3.579170 2.420420 3.594077 10.434305 1.543458 13 C 4.636367 3.280801 4.147257 11.761384 1.526421 14 C 2.980840 5.377154 6.881314 10.012639 2.539449 15 C 1.295314 4.924711 6.456569 8.845566 2.526196 16 C 5.505583 4.074078 4.245920 12.878050 2.557919 17 C 5.434306 3.597804 4.517264 12.114582 2.540626 18 C 1.375832 6.065485 7.817626 6.845012 4.390073 19 C 6.827080 4.960105 4.705840 14.160829 3.846155 20 C 6.769091 4.564901 4.953110 13.458420 3.829779 21 C 6.084184 2.197317 1.321159 12.486405 3.520831 22 C 2.309396 6.452817 7.903254 7.752072 4.739286 23 C 7.345303 5.140046 5.021096 14.398208 4.310248 24 C 2.448619 6.839878 8.752364 5.378741 5.506454 25 C 6.510240 1.320293 1.352130 12.080337 4.057653 26 C 3.734682 7.966519 9.785623 4.820146 6.773441 27 C 2.820812 6.752694 8.847781 4.820413 5.596261 28 C 4.865487 8.866565 10.774165 3.501954 7.878163 29 C 4.202280 7.789484 9.926828 3.501660 6.887888 30 C 5.056262 8.790774 10.842762 2.586243 7.931855 31 C 6.448703 9.944470 12.022084 1.159586 9.251721 32 H 3.318629 4.916727 5.905592 10.905241 2.132783 33 H 3.019175 2.715386 4.195969 9.467165 2.150700 34 H 3.978896 3.295434 3.911176 11.036054 2.194125 35 H 2.728376 5.317760 7.084797 9.208615 2.809902 36 H 4.013550 5.452107 6.765658 10.960583 2.750909 37 H 3.219033 6.383896 7.831052 10.050956 3.485432 38 H 3.790809 2.022644 4.123562 9.719068 1.926988 39 H 5.191961 3.546490 4.890361 11.396056 2.708411 40 H 7.568953 5.763618 5.188135 15.011829 4.704351 41 H 7.498667 5.171948 5.591877 13.846727 4.699460 42 H 6.387748 3.221642 2.148695 13.043376 3.915946 43 H 3.348770 7.282144 8.627448 7.722168 5.747027 44 H 7.240186 2.096561 2.144317 12.328374 4.891199 45 H 4.095042 8.302647 9.955770 5.620065 7.044262 46 H 2.439312 6.070749 8.223518 5.636788 4.841438 47 H 5.828649 9.780407 11.619091 3.483948 8.844188 48 H 4.828813 7.990415 10.192898 3.483507 7.232054 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053864 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166209 3.065171 1.390071 3.838188 4.484124 17 C 3.538681 3.648950 1.392209 3.573293 4.871562 18 C 3.660040 4.401531 5.861304 4.259337 2.213818 19 C 4.436958 4.368954 2.443202 4.849397 5.816468 20 C 4.712737 4.803816 2.431764 4.633090 6.126478 21 C 4.793301 2.523224 3.432254 5.994419 5.377192 22 C 3.901907 4.474048 6.137320 4.769763 2.429245 23 C 5.049990 5.066193 2.783843 5.155508 6.497265 24 C 4.920034 5.545510 6.994398 5.290151 3.574139 25 C 5.581893 3.464106 3.998207 6.491667 6.157274 26 C 6.148228 6.642073 8.275879 6.582609 4.716052 27 C 5.194220 5.858375 7.019205 5.293094 4.109438 28 C 7.334992 7.787907 9.378131 7.641124 5.960170 29 C 6.552635 7.128909 8.285225 6.557603 5.491144 30 C 7.512739 8.005020 9.386605 7.634158 6.288138 31 C 8.884452 9.334654 10.684521 8.932035 7.696548 32 H 1.090399 2.801876 2.632336 2.152491 2.108864 33 H 2.847037 1.088493 3.444000 4.169689 2.625813 34 H 2.715828 1.085470 2.893233 4.193722 3.015677 35 H 2.153325 4.161706 3.516792 1.086999 2.720665 36 H 2.163783 4.222156 2.678456 1.088682 3.432408 37 H 2.157582 4.687468 3.994212 1.088447 2.727139 38 H 3.217930 2.428215 2.676499 3.756507 3.736839 39 H 3.718749 3.897132 2.125242 3.561654 4.885983 40 H 5.153796 5.039872 3.415774 5.639964 6.466157 41 H 5.587939 5.716722 3.414003 5.323910 6.974931 42 H 4.944825 2.859056 3.758611 6.230489 5.517233 43 H 4.933333 5.330106 7.130683 5.814601 3.485154 44 H 6.436051 4.443753 4.779770 7.212174 7.011275 45 H 6.334668 6.772674 8.533192 6.911520 4.843301 46 H 4.540588 5.304067 6.188321 4.506082 3.702656 47 H 8.272256 8.666178 10.353229 8.624328 6.853509 48 H 7.012700 7.594225 8.542582 6.864646 6.119968 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619217 6.743743 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749483 1.388180 8.081502 2.420999 0.000000 21 C 3.411192 4.181965 6.837488 4.138594 4.803804 22 C 6.632007 7.218706 1.368586 7.986010 8.492541 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888506 7.715624 1.466493 9.231793 9.083898 25 C 4.525963 4.134930 7.348154 5.119651 4.765486 26 C 9.090196 9.062559 2.502832 10.451137 10.430096 27 C 8.093171 7.501527 2.474532 9.380389 8.865621 28 C 10.282691 10.052191 3.768504 11.633546 11.429612 29 C 9.409107 8.664348 3.750663 10.677783 10.015437 30 C 10.430339 9.878531 4.258800 11.741202 11.246253 31 C 11.773288 11.093267 5.685438 13.068100 12.448812 32 H 2.762546 3.831382 4.305308 3.980934 4.797673 33 H 4.117854 4.453413 3.632039 5.440119 5.703948 34 H 2.948166 4.200642 4.652259 4.234415 5.202572 35 H 4.557074 3.782174 4.045584 5.572168 4.940088 36 H 3.380208 2.937134 5.318561 4.155155 3.786874 37 H 4.559451 4.569075 4.300679 5.512999 5.517436 38 H 3.949047 2.841757 4.896186 4.994366 4.150331 39 H 3.343374 1.079620 6.517731 3.859915 2.142392 40 H 2.146494 3.859172 8.638275 1.078888 3.402966 41 H 3.828962 2.159402 8.837534 3.391557 1.079593 42 H 3.353968 4.695486 7.066796 4.018126 5.210590 43 H 7.544371 8.250336 2.210335 8.890068 9.512600 44 H 5.393438 4.647776 8.085988 5.858488 5.159875 45 H 9.205912 9.448177 2.733118 10.573908 10.793915 46 H 7.340214 6.554573 2.660498 8.578720 7.902884 47 H 11.206785 11.074428 4.640827 12.568417 12.452209 48 H 9.752091 8.752567 4.615230 10.962306 10.065338 21 22 23 24 25 21 C 0.000000 22 C 6.794862 0.000000 23 C 4.761397 8.801251 0.000000 24 C 7.897747 2.531739 9.738487 0.000000 25 C 2.087251 7.657522 5.201910 8.123937 0.000000 26 C 8.912061 3.017552 11.033369 1.399133 9.211139 27 C 8.144826 3.765025 9.693210 1.398743 8.035595 28 C 9.995942 4.397304 12.130002 2.417581 10.092686 29 C 9.316001 4.943854 10.919503 2.418359 9.028026 30 C 10.183257 5.202022 12.082836 2.792499 10.012880 31 C 11.438754 6.605202 13.347837 4.219156 11.126524 32 H 4.767296 4.221140 4.829878 5.677535 5.908267 33 H 3.238136 3.781276 6.088227 4.663600 3.880105 34 H 2.642263 4.407055 5.187303 5.938898 4.126776 35 H 6.316349 4.846946 5.700839 4.826872 6.494385 36 H 5.972326 5.788619 4.296139 6.344579 6.424870 37 H 6.863768 4.692648 5.909355 5.329420 7.510092 38 H 3.744351 5.590722 5.039706 5.600775 3.221233 39 H 4.667694 7.183081 3.362910 7.319395 4.212410 40 H 4.590469 8.503290 2.156441 9.960128 5.817967 41 H 5.634733 9.354096 2.137071 9.741048 5.273034 42 H 1.077113 6.822944 4.896176 8.239803 3.143660 43 H 7.510848 1.076284 9.768631 2.937797 8.441417 44 H 3.128142 8.504654 5.726861 8.733892 1.077067 45 H 8.999115 2.718877 11.276384 2.156665 9.516321 46 H 7.569943 4.027600 8.793620 2.139527 7.358949 47 H 10.826036 5.055031 13.115512 3.397024 10.980450 48 H 9.690919 5.882258 11.071073 3.398115 9.190889 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798884 6.118556 8.060095 7.492985 8.367610 33 H 5.703064 5.019561 6.813408 6.250719 7.054006 34 H 6.926592 6.458900 8.164639 7.770909 8.541773 35 H 6.179478 4.576019 7.105034 5.757880 6.928363 36 H 7.654742 6.269186 8.695739 7.498873 8.631323 37 H 6.517820 5.458056 7.591107 6.698842 7.673536 38 H 6.893558 5.307865 7.760138 6.386374 7.542531 39 H 8.694933 6.927760 9.576780 7.998575 9.270917 40 H 11.122738 10.214119 12.353515 11.538801 12.548567 41 H 11.112803 9.389685 12.037529 10.459795 11.744330 42 H 9.189198 8.640716 10.351893 9.866930 10.664746 43 H 2.907822 4.307813 4.240815 5.305468 5.281129 44 H 9.823878 8.506207 10.604135 9.391065 10.408760 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079579 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764338 0.000000 33 H 8.372380 3.318445 0.000000 34 H 9.911848 2.561013 1.772583 0.000000 35 H 8.163812 3.051389 4.246991 4.686942 0.000000 36 H 9.900559 2.502252 4.720189 4.512599 1.770709 37 H 8.970831 2.478027 4.895066 4.821554 1.768282 38 H 8.715564 4.021782 2.545517 3.482429 3.454948 39 H 10.417533 4.279220 4.488034 4.651783 3.449022 40 H 13.901896 4.516218 6.118419 4.701562 6.455063 41 H 12.882407 5.766751 6.551515 6.203973 5.486514 42 H 11.966183 4.685984 3.630048 2.540459 6.708433 43 H 6.613989 5.154434 4.596493 5.166912 5.905077 44 H 11.435215 6.842524 4.767328 5.174757 7.103099 45 H 4.570224 6.834373 5.857779 6.893477 6.666054 46 H 4.584428 5.546683 4.583350 6.002918 3.685547 47 H 2.667837 8.937476 7.673731 8.976895 8.132715 48 H 2.667356 8.015641 6.771136 8.334046 5.953176 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935831 4.793015 0.000000 39 H 3.063021 4.609916 2.380273 0.000000 40 H 4.976339 6.180874 5.966167 4.938723 0.000000 41 H 4.437156 6.202116 4.704957 2.493162 4.286208 42 H 6.206785 6.988931 4.556946 5.337472 4.234661 43 H 6.830251 5.665614 6.565834 8.234528 9.341561 44 H 7.102231 8.264602 3.738046 4.568020 6.585552 45 H 7.990436 6.770976 7.381335 9.192145 11.158481 46 H 5.410938 4.801534 4.454139 5.926719 9.462271 47 H 9.691113 8.522442 8.767294 10.625007 13.251759 48 H 7.718628 7.074525 6.512822 7.983295 11.878988 41 42 43 44 45 41 H 0.000000 42 H 6.127760 0.000000 43 H 10.392976 7.469439 0.000000 44 H 5.467087 4.156406 9.292243 0.000000 45 H 11.550023 9.157043 2.243619 10.206128 0.000000 46 H 8.379795 8.124911 4.776831 7.802219 4.282163 47 H 13.082073 11.137180 4.688183 11.499456 2.448149 48 H 10.403681 10.326752 6.323734 9.446070 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901098 0.0620183 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3312980105 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2914825318 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1454. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3448 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1454. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1457 486. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000690 -0.000003374 -0.000002051 2 9 0.000000347 -0.000003269 -0.000000922 3 9 0.000000191 0.000000051 -0.000000473 4 8 -0.000000164 0.000001176 0.000000695 5 7 -0.000000407 -0.000001347 0.000003147 6 7 0.000000271 0.000000129 -0.000001461 7 7 -0.000000834 -0.000000437 0.000003640 8 7 -0.000000993 -0.000002336 0.000005272 9 7 -0.000000370 0.000004859 0.000000353 10 6 0.000000087 -0.000000209 -0.000000116 11 6 0.000000387 -0.000000599 -0.000001823 12 6 -0.000000187 -0.000001688 0.000001372 13 6 -0.000000054 -0.000000232 -0.000000169 14 6 0.000000608 0.000000966 -0.000003176 15 6 0.000000402 -0.000000997 -0.000001656 16 6 0.000000129 -0.000001827 -0.000000434 17 6 -0.000000123 0.000001419 0.000000158 18 6 0.000000190 -0.000000787 -0.000001378 19 6 0.000000531 -0.000001655 -0.000000502 20 6 -0.000000095 0.000001534 0.000000019 21 6 -0.000000868 -0.000002945 0.000003566 22 6 0.000000537 -0.000002371 -0.000001544 23 6 -0.000000113 -0.000000012 -0.000000630 24 6 0.000000357 0.000000506 -0.000000881 25 6 -0.000000909 -0.000000441 0.000005382 26 6 0.000000236 -0.000000250 -0.000000921 27 6 -0.000000000 0.000002333 -0.000000785 28 6 0.000000075 0.000000861 -0.000000505 29 6 -0.000000259 0.000003417 -0.000000300 30 6 -0.000000125 0.000002794 -0.000000399 31 6 -0.000000313 0.000003687 0.000000125 32 1 0.000000640 -0.000001771 -0.000002428 33 1 -0.000000244 -0.000001627 0.000001684 34 1 0.000000050 -0.000003144 0.000000755 35 1 0.000000413 0.000002195 -0.000002582 36 1 0.000000615 0.000001361 -0.000003154 37 1 0.000000878 0.000000748 -0.000004405 38 1 -0.000000547 0.000001462 0.000001921 39 1 -0.000000283 0.000002619 0.000000488 40 1 0.000000348 -0.000002893 -0.000001030 41 1 -0.000000231 0.000002788 0.000000223 42 1 -0.000000303 -0.000004125 0.000003010 43 1 0.000000592 -0.000003419 -0.000001687 44 1 -0.000001324 0.000000455 0.000006159 45 1 0.000000402 -0.000001606 -0.000001409 46 1 -0.000000049 0.000002837 -0.000000531 47 1 0.000000155 0.000000335 -0.000000691 48 1 -0.000000337 0.000004832 0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006159 RMS 0.000001819 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 0.000000056 Search for a local minimum. Step number 227 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= 3.82D-11 DEPred=-1.43D-11 R=-2.67D+00 Trust test=-2.67D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-4.06414195D-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= 1.41320464D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003525 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 -0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 -0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 -0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 0.00000 0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 -0.00000 0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 0.00000 0.00000 0.00000 0.00000 2.64378 R48 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 -0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 0.00000 0.00000 0.00000 0.00000 1.56033 A2 1.86440 -0.00000 0.00000 -0.00000 -0.00000 1.86440 A3 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A4 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A5 2.26836 -0.00000 0.00000 -0.00000 -0.00000 2.26836 A6 1.95327 -0.00000 0.00000 -0.00000 -0.00000 1.95327 A7 1.79047 -0.00000 0.00000 -0.00000 -0.00000 1.79047 A8 1.79172 -0.00000 0.00000 -0.00000 -0.00000 1.79172 A9 1.87204 -0.00000 0.00000 -0.00000 -0.00000 1.87203 A10 1.89699 0.00000 0.00000 0.00000 0.00000 1.89699 A11 1.92939 -0.00000 0.00000 0.00000 0.00000 1.92939 A12 1.92145 -0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91219 0.00000 0.00000 -0.00000 -0.00000 1.91219 A14 1.93088 0.00000 0.00000 0.00000 0.00000 1.93088 A15 1.93906 0.00000 0.00000 0.00000 0.00000 1.93906 A16 1.94826 -0.00000 0.00000 0.00000 0.00000 1.94826 A17 1.85396 -0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92373 -0.00000 0.00000 -0.00000 -0.00000 1.92373 A19 1.91261 -0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.88394 0.00000 0.00000 0.00000 0.00000 1.88394 A21 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A22 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A23 1.88101 -0.00000 0.00000 -0.00000 -0.00000 1.88101 A24 1.89125 -0.00000 0.00000 0.00000 0.00000 1.89125 A25 1.95427 -0.00000 0.00000 -0.00000 -0.00000 1.95427 A26 1.90673 0.00000 0.00000 -0.00000 -0.00000 1.90673 A27 2.13819 0.00000 0.00000 0.00000 0.00000 2.13819 A28 2.11118 -0.00000 0.00000 -0.00000 -0.00000 2.11118 A29 2.03382 0.00000 0.00000 -0.00000 -0.00000 2.03382 A30 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A31 1.93000 -0.00000 0.00000 -0.00000 -0.00000 1.93000 A32 1.92164 -0.00000 0.00000 -0.00000 -0.00000 1.92164 A33 1.90154 0.00000 0.00000 0.00000 0.00000 1.90154 A34 1.89801 0.00000 0.00000 0.00000 0.00000 1.89801 A35 1.89487 0.00000 0.00000 0.00000 0.00000 1.89487 A36 1.98688 -0.00000 0.00000 -0.00000 -0.00000 1.98688 A37 2.11701 0.00000 0.00000 0.00000 0.00000 2.11701 A38 2.17928 -0.00000 0.00000 -0.00000 -0.00000 2.17928 A39 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A40 2.04814 -0.00000 0.00000 0.00000 0.00000 2.04815 A41 2.15969 -0.00000 0.00000 -0.00000 -0.00000 2.15969 A42 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A43 2.06007 -0.00000 0.00000 -0.00000 -0.00000 2.06007 A44 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A45 2.00006 0.00000 0.00000 -0.00000 -0.00000 2.00006 A46 2.07577 0.00000 0.00000 0.00000 0.00000 2.07577 A47 2.20735 -0.00000 0.00000 -0.00000 -0.00000 2.20735 A48 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 A49 2.11342 0.00000 0.00000 0.00000 0.00000 2.11342 A50 2.12580 -0.00000 0.00000 -0.00000 -0.00000 2.12580 A51 2.06677 -0.00000 0.00000 -0.00000 -0.00000 2.06677 A52 2.12228 0.00000 0.00000 -0.00000 -0.00000 2.12228 A53 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A54 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A55 2.14138 -0.00000 0.00000 -0.00000 -0.00000 2.14138 A56 2.21589 0.00000 0.00000 0.00000 0.00000 2.21589 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10740 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09308 A78 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A79 2.10072 0.00000 0.00000 0.00000 0.00000 2.10072 A80 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A81 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A82 2.09419 -0.00000 0.00000 -0.00000 -0.00000 2.09419 A83 2.09518 -0.00000 0.00000 -0.00000 -0.00000 2.09518 A84 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A85 3.14203 -0.00000 0.00000 -0.00000 -0.00000 3.14202 D1 0.00568 0.00000 0.00000 0.00000 0.00000 0.00568 D2 -3.13061 0.00000 0.00000 0.00000 0.00000 -3.13061 D3 -0.00497 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13808 -0.00000 0.00000 0.00001 0.00001 3.13808 D5 -2.89022 0.00000 0.00000 -0.00000 -0.00000 -2.89022 D6 -0.81325 -0.00000 0.00000 -0.00000 -0.00000 -0.81325 D7 1.30911 0.00000 0.00000 -0.00000 -0.00000 1.30911 D8 3.02681 0.00000 0.00000 -0.00000 -0.00000 3.02681 D9 0.01442 0.00000 0.00000 0.00001 0.00001 0.01442 D10 -1.01124 0.00000 0.00000 0.00000 0.00000 -1.01124 D11 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0.00000 0.00000 0.00000 0.00000 -0.00116 D121 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.402934D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563775 2.599344 2 9 0 -3.557639 -0.956625 1.729430 3 9 0 -6.923134 -0.957272 -1.513397 4 8 0 -0.782906 0.324093 -1.209764 5 7 0 -2.191445 1.985873 0.816350 6 7 0 1.565467 -1.040962 0.233163 7 7 0 -1.983733 2.729472 -0.291354 8 7 0 -3.807505 3.454268 0.812078 9 7 0 8.668240 0.759150 -1.745501 10 6 0 -1.504159 -0.181152 -0.113052 11 6 0 -0.862871 -1.542495 0.272649 12 6 0 -1.381599 0.814053 1.060324 13 6 0 -2.968663 -0.393862 -0.487144 14 6 0 -0.774668 -2.470207 -0.935777 15 6 0 0.493708 -1.360425 0.886704 16 6 0 -3.929640 -0.773783 0.442630 17 6 0 -3.407239 -0.212302 -1.795935 18 6 0 2.658687 -0.932242 1.061394 19 6 0 -5.260512 -0.969855 0.133251 20 6 0 -4.733916 -0.398495 -2.159669 21 6 0 -3.287264 2.421186 1.450476 22 6 0 2.399401 -1.179313 2.382285 23 6 0 -5.637028 -0.774493 -1.183371 24 6 0 3.956222 -0.572928 0.480102 25 6 0 -2.977925 3.597058 -0.246064 26 6 0 5.120883 -0.526473 1.254039 27 6 0 4.038287 -0.268096 -0.882552 28 6 0 6.333157 -0.183548 0.688095 29 6 0 5.245844 0.075443 -1.460247 30 6 0 6.401981 0.119874 -0.675900 31 6 0 7.652169 0.472713 -1.265718 32 1 0 -1.515927 -1.984390 1.025787 33 1 0 -0.339406 1.116155 1.146257 34 1 0 -1.705981 0.376724 1.999347 35 1 0 -0.102073 -2.047181 -1.677554 36 1 0 -1.756504 -2.606805 -1.385850 37 1 0 -0.393720 -3.443800 -0.632941 38 1 0 -1.027713 1.260005 -1.300212 39 1 0 -2.679614 0.076307 -2.539471 40 1 0 -5.971671 -1.260273 0.890819 41 1 0 -5.066805 -0.256777 -3.176833 42 1 0 -3.654537 1.967355 2.355639 43 1 0 3.074137 -1.158217 3.220541 44 1 0 -3.100062 4.356496 -0.999994 45 1 0 5.085372 -0.764288 2.307561 46 1 0 3.139052 -0.304028 -1.478853 47 1 0 7.227465 -0.151310 1.293106 48 1 0 5.300255 0.309961 -2.513436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433554 0.000000 3 F 8.724414 4.673594 0.000000 4 O 4.518224 4.240076 6.279848 0.000000 5 N 4.941081 3.370237 6.039760 2.975001 0.000000 6 N 2.557699 5.337803 8.666823 3.075755 4.859653 7 N 5.851984 4.488659 6.283562 2.841005 1.350219 8 N 7.008549 4.512200 5.880193 4.799379 2.183541 9 N 9.328327 12.825410 15.687285 9.476310 11.225004 10 C 3.786427 2.865812 5.650542 1.406504 2.456043 11 C 2.829498 3.118850 6.345016 2.384973 3.809213 12 C 3.543180 2.884121 6.361622 2.398289 1.445177 13 C 4.970132 2.361524 4.124132 2.411467 2.822464 14 C 3.954056 4.139950 6.358164 2.807712 4.993381 15 C 1.743189 4.157722 7.805931 2.976999 4.291004 16 C 5.210341 1.351913 3.580603 3.719903 3.282787 17 C 6.197074 3.606222 3.605042 2.741978 3.624108 18 C 2.533413 6.252166 9.921767 4.310579 5.665618 19 C 6.521204 2.334039 2.340068 4.850459 4.315336 20 C 7.351729 4.101246 2.350015 4.127340 4.583236 21 C 5.785857 3.400078 5.780837 4.212658 1.338818 22 C 1.710243 5.996843 10.106201 5.028928 5.791928 23 C 7.462530 3.583495 1.340296 4.976956 4.846704 24 C 3.971304 7.626674 11.067165 5.110736 6.667409 25 C 6.971841 4.997467 6.157331 4.056985 2.084032 26 C 4.692076 8.702171 12.365380 6.453566 7.744263 27 C 4.963277 8.061924 11.001167 4.868435 6.839314 28 C 6.063136 9.975463 13.460106 7.382270 8.797254 29 C 6.277401 9.420218 12.212835 6.039072 8.009114 30 C 6.748278 10.302353 13.394787 7.207587 8.919402 31 C 8.171021 11.690753 14.647377 8.436569 10.174547 32 H 2.788264 2.391652 6.061379 3.296074 4.032763 33 H 3.236363 3.872148 7.397184 2.524854 2.072510 34 H 3.184851 2.297675 6.429432 3.339645 2.055364 35 H 4.387103 4.973709 6.909537 2.511035 5.181752 36 H 4.820566 3.958807 5.425061 3.093391 5.111903 37 H 3.909436 4.666607 7.042107 3.831607 5.900306 38 H 5.131309 4.526886 6.302202 0.971618 2.522100 39 H 6.390607 4.478994 4.486488 2.329597 3.891823 40 H 6.939268 2.573523 2.603334 5.817728 4.983284 41 H 8.299053 5.180616 2.589144 4.749586 5.407650 42 H 5.648267 2.991853 5.848642 4.864018 2.123768 43 H 2.442403 6.800331 11.063271 6.058187 6.587246 44 H 7.925006 5.990692 6.566247 4.655480 3.121625 45 H 4.420936 8.664460 12.603220 6.927685 7.920806 46 H 4.892847 7.454168 10.083427 3.981042 6.239055 47 H 6.759888 10.823927 14.448719 8.405737 9.670095 48 H 7.098054 9.902951 12.329525 6.221303 8.367899 6 7 8 9 10 6 N 0.000000 7 N 5.204624 0.000000 8 N 7.029300 2.251452 0.000000 9 N 7.589789 10.929834 13.017262 0.000000 10 C 3.206515 2.955252 4.401994 10.345374 0.000000 11 C 2.479903 4.452430 5.824903 10.010623 1.553470 12 C 3.579172 2.420419 3.594076 10.434315 1.543459 13 C 4.636369 3.280798 4.147256 11.761395 1.526422 14 C 2.980838 5.377153 6.881315 10.012638 2.539450 15 C 1.295314 4.924713 6.456568 8.845568 2.526197 16 C 5.505584 4.074074 4.245919 12.878058 2.557920 17 C 5.434310 3.597800 4.517265 12.114597 2.540626 18 C 1.375832 6.065488 7.817625 6.845012 4.390073 19 C 6.827081 4.960100 4.705837 14.160838 3.846156 20 C 6.769094 4.564897 4.953110 13.458435 3.829780 21 C 6.084186 2.197318 1.321158 12.486422 3.520831 22 C 2.309396 6.452814 7.903246 7.752071 4.739284 23 C 7.345306 5.140041 5.021095 14.398221 4.310249 24 C 2.448621 6.839888 8.752370 5.378741 5.506458 25 C 6.510246 1.320293 1.352131 12.080365 4.057653 26 C 3.734685 7.966492 9.785589 4.820146 6.773431 27 C 2.820812 6.752752 8.847837 4.820413 5.596284 28 C 4.865489 8.866548 10.774140 3.501954 7.878157 29 C 4.202282 7.789542 9.926885 3.501660 6.887910 30 C 5.056264 8.790795 10.842779 2.586243 7.931863 31 C 6.448705 9.944494 12.022106 1.159586 9.251730 32 H 3.318629 4.916726 5.905591 10.905242 2.132782 33 H 3.019178 2.715388 4.195969 9.467176 2.150701 34 H 3.978895 3.295434 3.911175 11.036059 2.194125 35 H 2.728371 5.317763 7.084802 9.208611 2.809906 36 H 4.013548 5.452101 6.765656 10.960579 2.750907 37 H 3.219034 6.383895 7.831051 10.050955 3.485432 38 H 3.790814 2.022647 4.123567 9.719087 1.926988 39 H 5.191966 3.546486 4.890362 11.396072 2.708411 40 H 7.568954 5.763614 5.188132 15.011838 4.704352 41 H 7.498670 5.171943 5.591878 13.846743 4.699460 42 H 6.387747 3.221642 2.148695 13.043387 3.915947 43 H 3.348770 7.282142 8.627440 7.722167 5.747025 44 H 7.240193 2.096561 2.144317 12.328407 4.891199 45 H 4.095046 8.302588 9.955699 5.620064 7.044240 46 H 2.439311 6.070849 8.223613 5.636787 4.841479 47 H 5.828652 9.780368 11.619043 3.483949 8.844175 48 H 4.828814 7.990505 10.192988 3.483507 7.232087 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053866 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166210 3.065172 1.390071 3.838191 4.484123 17 C 3.538681 3.648950 1.392209 3.573295 4.871563 18 C 3.660041 4.401529 5.861305 4.259337 2.213818 19 C 4.436958 4.368954 2.443201 4.849399 5.816467 20 C 4.712738 4.803817 2.431764 4.633092 6.126479 21 C 4.793301 2.523224 3.432255 5.994420 5.377191 22 C 3.901908 4.474042 6.137318 4.769765 2.429245 23 C 5.049990 5.066194 2.783843 5.155511 6.497265 24 C 4.920036 5.545512 6.994402 5.290151 3.574140 25 C 5.581893 3.464105 3.998205 6.491668 6.157276 26 C 6.148231 6.642048 8.275872 6.582622 4.716053 27 C 5.194221 5.858411 7.019225 5.293077 4.109439 28 C 7.334995 7.787889 9.378127 7.641135 5.960172 29 C 6.552637 7.128942 8.285246 6.557588 5.491146 30 C 7.512742 8.005028 9.386614 7.634156 6.288140 31 C 8.884455 9.334664 10.684531 8.932033 7.696549 32 H 1.090399 2.801878 2.632334 2.152491 2.108865 33 H 2.847038 1.088493 3.444001 4.169689 2.625814 34 H 2.715827 1.085470 2.893234 4.193722 3.015674 35 H 2.153326 4.161708 3.516799 1.086999 2.720662 36 H 2.163783 4.222155 2.678455 1.088682 3.432408 37 H 2.157582 4.687469 3.994210 1.088447 2.727141 38 H 3.217930 2.428217 2.676498 3.756504 3.736841 39 H 3.718749 3.897132 2.125242 3.561655 4.885985 40 H 5.153797 5.039873 3.415774 5.639968 6.466157 41 H 5.587939 5.716722 3.414003 5.323912 6.974932 42 H 4.944824 2.859054 3.758614 6.230491 5.517230 43 H 4.933332 5.330101 7.130681 5.814602 3.485154 44 H 6.436050 4.443752 4.779768 7.212174 7.011277 45 H 6.334671 6.772626 8.533175 6.911546 4.843303 46 H 4.540589 5.304131 6.188355 4.506048 3.702658 47 H 8.272259 8.666147 10.353220 8.624346 6.853511 48 H 7.012702 7.594277 8.542613 6.864622 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619216 6.743745 0.000000 19 C 1.380356 2.780337 7.973492 0.000000 20 C 2.749484 1.388180 8.081504 2.420999 0.000000 21 C 3.411192 4.181966 6.837485 4.138593 4.803806 22 C 6.632003 7.218705 1.368586 7.986006 8.492540 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888508 7.715630 1.466494 9.231796 9.083904 25 C 4.525960 4.134929 7.348156 5.119647 4.765483 26 C 9.090188 9.062555 2.502832 10.451130 10.430093 27 C 8.093188 7.501549 2.474533 9.380405 8.865641 28 C 10.282686 10.052191 3.768504 11.633542 11.429613 29 C 9.409125 8.664371 3.750664 10.677800 10.015459 30 C 10.430346 9.878543 4.258801 11.741209 11.246265 31 C 11.773296 11.093281 5.685438 13.068108 12.448826 32 H 2.762544 3.831380 4.305309 3.980932 4.797671 33 H 4.117856 4.453414 3.632037 5.440120 5.703949 34 H 2.948167 4.200642 4.652255 4.234416 5.202573 35 H 4.557081 3.782183 4.045580 5.572175 4.940098 36 H 3.380212 2.937131 5.318560 4.155159 3.786873 37 H 4.559449 4.569074 4.300684 5.512996 5.517435 38 H 3.949047 2.841755 4.896190 4.994365 4.150329 39 H 3.343374 1.079620 6.517734 3.859914 2.142392 40 H 2.146494 3.859172 8.638274 1.078888 3.402966 41 H 3.828963 2.159402 8.837536 3.391557 1.079594 42 H 3.353971 4.695490 7.066790 4.018130 5.210596 43 H 7.544367 8.250335 2.210335 8.890063 9.512599 44 H 5.393434 4.647773 8.085992 5.858482 5.159871 45 H 9.205894 9.448164 2.733119 10.573892 10.793904 46 H 7.340243 6.554607 2.660499 8.578746 7.902915 47 H 11.206774 11.074422 4.640828 12.568408 12.452205 48 H 9.752117 8.752600 4.615231 10.962331 10.065369 21 22 23 24 25 21 C 0.000000 22 C 6.794853 0.000000 23 C 4.761397 8.801248 0.000000 24 C 7.897750 2.531738 9.738492 0.000000 25 C 2.087250 7.657517 5.201907 8.123946 0.000000 26 C 8.912027 3.017550 11.033365 1.399133 9.211108 27 C 8.144874 3.765027 9.693228 1.398743 8.035656 28 C 9.995918 4.397302 12.130001 2.417581 10.092665 29 C 9.316049 4.943855 10.919522 2.418359 9.028089 30 C 10.183270 5.202022 12.082846 2.792499 10.012902 31 C 11.438770 6.605202 13.347849 4.219156 11.126551 32 H 4.767295 4.221140 4.829877 5.677536 5.908266 33 H 3.238136 3.781270 6.088228 4.663602 3.880106 34 H 2.642261 4.407045 5.187304 5.938896 4.126774 35 H 6.316353 4.846943 5.700848 4.826868 6.494391 36 H 5.972326 5.788621 4.296142 6.344578 6.424866 37 H 6.863767 4.692655 5.909354 5.329424 7.510092 38 H 3.744355 5.590722 5.039704 5.600783 3.221238 39 H 4.667695 7.183082 3.362910 7.319402 4.212410 40 H 4.590468 8.503286 2.156440 9.960131 5.817962 41 H 5.634735 9.354095 2.137071 9.741054 5.273032 42 H 1.077113 6.822931 4.896181 8.239801 3.143660 43 H 7.510838 1.076284 9.768628 2.937796 8.441413 44 H 3.128142 8.504651 5.726855 8.733903 1.077067 45 H 8.999049 2.718873 11.276372 2.156665 9.516254 46 H 7.570027 4.027604 8.793647 2.139527 7.359053 47 H 10.825990 5.055028 13.115506 3.397024 10.980405 48 H 9.690994 5.882260 11.071101 3.398115 9.190987 26 27 28 29 30 26 C 0.000000 27 C 2.409107 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798887 6.118555 8.060098 7.492985 8.367612 33 H 5.703034 5.019603 6.813386 6.250757 7.054015 34 H 6.926566 6.458928 8.164620 7.770935 8.541777 35 H 6.179487 4.575998 7.105041 5.757862 6.928359 36 H 7.654754 6.269169 8.695749 7.498858 8.631320 37 H 6.517848 5.458030 7.591130 6.698820 7.673537 38 H 6.893543 5.307909 7.760130 6.386417 7.542547 39 H 8.694931 6.927784 9.576782 7.998601 9.270931 40 H 11.122732 10.214134 12.353511 11.538817 12.548573 41 H 11.112801 9.389705 12.037531 10.459817 11.744343 42 H 9.189162 8.640756 10.351865 9.866970 10.664753 43 H 2.907817 4.307816 4.240811 5.305470 5.281128 44 H 9.823848 8.506273 10.604115 9.391134 10.408786 45 H 1.080614 3.394026 2.125300 3.863584 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372390 3.318447 0.000000 34 H 9.911853 2.561015 1.772582 0.000000 35 H 8.163807 3.051389 4.246990 4.686942 0.000000 36 H 9.900555 2.502254 4.720187 4.512600 1.770709 37 H 8.970831 2.478025 4.895068 4.821553 1.768282 38 H 8.715582 4.021781 2.545520 3.482430 3.454949 39 H 10.417549 4.279218 4.488035 4.651783 3.449031 40 H 13.901903 4.516218 6.118421 4.701564 6.455071 41 H 12.882423 5.766749 6.551515 6.203974 5.486524 42 H 11.966193 4.685984 3.630046 2.540457 6.708437 43 H 6.613988 5.154434 4.596488 5.166903 5.905074 44 H 11.435246 6.842522 4.767329 5.174756 7.103105 45 H 4.570224 6.834379 5.857722 6.893430 6.666074 46 H 4.584428 5.546680 4.583426 6.002969 3.685506 47 H 2.667837 8.937480 7.673694 8.976862 8.132729 48 H 2.667356 8.015640 6.771195 8.334087 5.953148 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935821 4.793014 0.000000 39 H 3.063015 4.609916 2.380269 0.000000 40 H 4.976345 6.180872 5.966166 4.938722 0.000000 41 H 4.437155 6.202115 4.704954 2.493162 4.286208 42 H 6.206787 6.988929 4.556949 5.337475 4.234665 43 H 6.830252 5.665620 6.565835 8.234528 9.341556 44 H 7.102225 8.264602 3.738050 4.568018 6.585546 45 H 7.990458 6.771025 7.381300 9.192134 11.158466 46 H 5.410906 4.801480 4.454217 5.926757 9.462295 47 H 9.691129 8.522477 8.767273 10.625003 13.251749 48 H 7.718603 7.074485 6.512886 7.983332 11.879012 41 42 43 44 45 41 H 0.000000 42 H 6.127765 0.000000 43 H 10.392975 7.469425 0.000000 44 H 5.467083 4.156406 9.292240 0.000000 45 H 11.550015 9.156974 2.243608 10.206061 0.000000 46 H 8.379825 8.124983 4.776835 7.802329 4.282164 47 H 13.082070 11.137131 4.688177 11.499411 2.448148 48 H 10.403712 10.326817 6.323737 9.446178 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901103 0.0620181 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3308601425 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2910446684 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1899. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3633 238. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1899. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1295 811. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000602 -0.000003142 -0.000001984 2 9 0.000000446 -0.000003367 -0.000000729 3 9 0.000000033 0.000000042 -0.000000586 4 8 -0.000000287 0.000001585 0.000000573 5 7 -0.000000602 -0.000002092 0.000002784 6 7 0.000000309 0.000000119 -0.000001325 7 7 -0.000000829 0.000000068 0.000004259 8 7 -0.000000882 -0.000001984 0.000004849 9 7 -0.000000429 0.000004691 0.000000398 10 6 -0.000000060 -0.000000357 0.000000167 11 6 0.000000476 -0.000000622 -0.000001868 12 6 -0.000000145 -0.000001925 0.000001302 13 6 0.000000135 -0.000000169 -0.000000090 14 6 0.000000572 0.000001069 -0.000003004 15 6 0.000000468 -0.000001094 -0.000001790 16 6 0.000000321 -0.000001594 -0.000000678 17 6 -0.000000129 0.000001419 0.000000145 18 6 0.000000470 -0.000000541 -0.000001308 19 6 -0.000000006 -0.000001694 -0.000000888 20 6 -0.000000124 0.000001518 0.000000024 21 6 -0.000000301 -0.000002798 0.000003721 22 6 0.000000500 -0.000002626 -0.000001760 23 6 0.000000287 -0.000000047 -0.000000169 24 6 -0.000000005 0.000000443 -0.000001080 25 6 -0.000001237 -0.000000601 0.000004995 26 6 0.000000232 -0.000000199 -0.000001126 27 6 -0.000000061 0.000002295 -0.000000385 28 6 0.000000098 0.000000883 -0.000000841 29 6 -0.000000097 0.000003435 -0.000000163 30 6 -0.000000120 0.000002622 -0.000000150 31 6 -0.000000228 0.000004009 0.000000040 32 1 0.000000614 -0.000001833 -0.000002326 33 1 -0.000000242 -0.000001632 0.000001613 34 1 0.000000036 -0.000003162 0.000000810 35 1 0.000000397 0.000002201 -0.000002589 36 1 0.000000564 0.000001320 -0.000003213 37 1 0.000000907 0.000000701 -0.000004433 38 1 -0.000000453 0.000001406 0.000001880 39 1 -0.000000264 0.000002612 0.000000452 40 1 0.000000470 -0.000002878 -0.000001008 41 1 -0.000000242 0.000002786 0.000000251 42 1 -0.000000453 -0.000004235 0.000003146 43 1 0.000000581 -0.000003427 -0.000001678 44 1 -0.000001378 0.000000436 0.000006256 45 1 0.000000385 -0.000001671 -0.000001262 46 1 -0.000000095 0.000002870 -0.000000570 47 1 0.000000105 0.000000304 -0.000000730 48 1 -0.000000339 0.000004855 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006256 RMS 0.000001820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000057 Search for a local minimum. Step number 228 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= -1.10D-10 DEPred=-1.40D-11 R= 7.81D+00 Trust test= 7.81D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-4.31191031D-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= 1.41320465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003843 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 -0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 -0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 -0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 -0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 -0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 -0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 -0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 -0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 -0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 -0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.622527D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747130 -1.563769 2.599356 2 9 0 -3.557641 -0.956615 1.729434 3 9 0 -6.923130 -0.957280 -1.513400 4 8 0 -0.782902 0.324083 -1.209762 5 7 0 -2.191443 1.985876 0.816335 6 7 0 1.565466 -1.040962 0.233173 7 7 0 -1.983723 2.729470 -0.291371 8 7 0 -3.807498 3.454276 0.812047 9 7 0 8.668227 0.759168 -1.745509 10 6 0 -1.504157 -0.181156 -0.113049 11 6 0 -0.862871 -1.542497 0.272663 12 6 0 -1.381599 0.814056 1.060321 13 6 0 -2.968661 -0.393866 -0.487142 14 6 0 -0.774670 -2.470218 -0.935756 15 6 0 0.493708 -1.360424 0.886716 16 6 0 -3.929640 -0.773780 0.442633 17 6 0 -3.407233 -0.212315 -1.795936 18 6 0 2.658687 -0.932242 1.061401 19 6 0 -5.260512 -0.969853 0.133252 20 6 0 -4.733910 -0.398510 -2.159670 21 6 0 -3.287263 2.421197 1.450454 22 6 0 2.399403 -1.179312 2.382294 23 6 0 -5.637025 -0.774499 -1.183372 24 6 0 3.956220 -0.572928 0.480106 25 6 0 -2.977914 3.597057 -0.246093 26 6 0 5.120896 -0.526541 1.254024 27 6 0 4.038267 -0.268024 -0.882533 28 6 0 6.333167 -0.183611 0.688077 29 6 0 5.245820 0.075521 -1.460231 30 6 0 6.401973 0.119885 -0.675902 31 6 0 7.652158 0.472730 -1.265723 32 1 0 -1.515928 -1.984385 1.025805 33 1 0 -0.339406 1.116158 1.146254 34 1 0 -1.705985 0.376734 1.999346 35 1 0 -0.102081 -2.047195 -1.677539 36 1 0 -1.756508 -2.606823 -1.385825 37 1 0 -0.393717 -3.443808 -0.632914 38 1 0 -1.027707 1.259995 -1.300215 39 1 0 -2.679607 0.076287 -2.539473 40 1 0 -5.971672 -1.260265 0.890822 41 1 0 -5.066797 -0.256798 -3.176836 42 1 0 -3.654542 1.967371 2.355617 43 1 0 3.074140 -1.158210 3.220549 44 1 0 -3.100046 4.356491 -1.000027 45 1 0 5.085398 -0.764419 2.307533 46 1 0 3.139020 -0.303904 -1.478819 47 1 0 7.227487 -0.151427 1.293073 48 1 0 5.300218 0.310097 -2.513408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433560 0.000000 3 F 8.724418 4.673594 0.000000 4 O 4.518226 4.240075 6.279847 0.000000 5 N 4.941088 3.370237 6.039759 2.974998 0.000000 6 N 2.557699 5.337803 8.666820 3.075751 4.859649 7 N 5.851987 4.488662 6.283567 2.841003 1.350219 8 N 7.008558 4.512204 5.880194 4.799375 2.183541 9 N 9.328327 12.825404 15.687271 9.476295 11.224986 10 C 3.786430 2.865811 5.650541 1.406505 2.456042 11 C 2.829498 3.118850 6.345016 2.384974 3.809212 12 C 3.543186 2.884120 6.361622 2.398288 1.445178 13 C 4.970135 2.361524 4.124132 2.411467 2.822462 14 C 3.954054 4.139946 6.358160 2.807715 4.993380 15 C 1.743190 4.157724 7.805931 2.976998 4.291004 16 C 5.210346 1.351913 3.580603 3.719902 3.282785 17 C 6.197076 3.606222 3.605042 2.741977 3.624107 18 C 2.533413 6.252168 9.921766 4.310577 5.665619 19 C 6.521209 2.334039 2.340068 4.850459 4.315335 20 C 7.351732 4.101246 2.350015 4.127339 4.583235 21 C 5.785867 3.400080 5.780836 4.212655 1.338818 22 C 1.710243 5.996849 10.106204 5.028930 5.791935 23 C 7.462533 3.583495 1.340296 4.976955 4.846703 24 C 3.971303 7.626673 11.067160 5.110730 6.667405 25 C 6.971847 4.997471 6.157336 4.056981 2.084033 26 C 4.692077 8.702183 12.365384 6.453576 7.744296 27 C 4.963274 8.061907 11.001149 4.868402 6.839262 28 C 6.063138 9.975472 13.460106 7.382275 8.797278 29 C 6.277399 9.420202 12.212815 6.039041 8.009064 30 C 6.748278 10.302349 13.394776 7.207574 8.919388 31 C 8.171021 11.690748 14.647364 8.436555 10.174530 32 H 2.788263 2.391652 6.061381 3.296075 4.032762 33 H 3.236367 3.872147 7.397183 2.524853 2.072510 34 H 3.184860 2.297674 6.429431 3.339645 2.055364 35 H 4.387105 4.973703 6.909527 2.511035 5.181747 36 H 4.820563 3.958801 5.425057 3.093400 5.111904 37 H 3.909431 4.666608 7.042109 3.831608 5.900306 38 H 5.131310 4.526886 6.302204 0.971618 2.522096 39 H 6.390608 4.478994 4.486488 2.329597 3.891822 40 H 6.939272 2.573522 2.603335 5.817727 4.983283 41 H 8.299055 5.180615 2.589143 4.749585 5.407649 42 H 5.648280 2.991854 5.848636 4.864015 2.123768 43 H 2.442404 6.800338 11.063275 6.058187 6.587253 44 H 7.925011 5.990696 6.566254 4.655476 3.121626 45 H 4.420938 8.664483 12.603232 6.927709 7.920872 46 H 4.892843 7.454139 10.083400 3.980984 6.238963 47 H 6.759891 10.823943 14.448725 8.405750 9.670139 48 H 7.098052 9.902925 12.329496 6.221257 8.367820 6 7 8 9 10 6 N 0.000000 7 N 5.204617 0.000000 8 N 7.029296 2.251451 0.000000 9 N 7.589787 10.929806 13.017236 0.000000 10 C 3.206513 2.955253 4.401993 10.345363 0.000000 11 C 2.479903 4.452431 5.824903 10.010620 1.553470 12 C 3.579170 2.420420 3.594077 10.434304 1.543458 13 C 4.636366 3.280801 4.147257 11.761383 1.526421 14 C 2.980840 5.377154 6.881314 10.012639 2.539449 15 C 1.295314 4.924711 6.456569 8.845566 2.526196 16 C 5.505583 4.074078 4.245920 12.878049 2.557919 17 C 5.434306 3.597804 4.517264 12.114581 2.540626 18 C 1.375832 6.065484 7.817626 6.845012 4.390073 19 C 6.827080 4.960105 4.705840 14.160828 3.846155 20 C 6.769090 4.564902 4.953110 13.458419 3.829779 21 C 6.084184 2.197317 1.321159 12.486403 3.520831 22 C 2.309396 6.452817 7.903255 7.752072 4.739286 23 C 7.345303 5.140047 5.021096 14.398207 4.310248 24 C 2.448619 6.839877 8.752364 5.378741 5.506454 25 C 6.510239 1.320293 1.352130 12.080334 4.057653 26 C 3.734682 7.966521 9.785626 4.820146 6.773441 27 C 2.820812 6.752688 8.847776 4.820413 5.596259 28 C 4.865487 8.866567 10.774167 3.501954 7.878163 29 C 4.202280 7.789478 9.926823 3.501660 6.887886 30 C 5.056261 8.790772 10.842760 2.586243 7.931855 31 C 6.448703 9.944467 12.022082 1.159586 9.251720 32 H 3.318629 4.916728 5.905592 10.905241 2.132783 33 H 3.019175 2.715386 4.195969 9.467164 2.150700 34 H 3.978896 3.295434 3.911176 11.036053 2.194125 35 H 2.728376 5.317760 7.084796 9.208615 2.809902 36 H 4.013550 5.452108 6.765658 10.960583 2.750910 37 H 3.219033 6.383896 7.831052 10.050956 3.485432 38 H 3.790808 2.022644 4.123561 9.719066 1.926988 39 H 5.191961 3.546490 4.890361 11.396054 2.708411 40 H 7.568953 5.763619 5.188135 15.011829 4.704351 41 H 7.498666 5.171949 5.591877 13.846725 4.699460 42 H 6.387748 3.221642 2.148695 13.043375 3.915946 43 H 3.348770 7.282144 8.627448 7.722168 5.747027 44 H 7.240185 2.096561 2.144317 12.328371 4.891199 45 H 4.095042 8.302652 9.955776 5.620065 7.044264 46 H 2.439312 6.070740 8.223509 5.636788 4.841435 47 H 5.828649 9.780410 11.619096 3.483948 8.844189 48 H 4.828813 7.990407 10.192890 3.483507 7.232052 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053864 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166209 3.065171 1.390071 3.838188 4.484124 17 C 3.538681 3.648950 1.392209 3.573293 4.871562 18 C 3.660040 4.401531 5.861304 4.259337 2.213818 19 C 4.436958 4.368954 2.443202 4.849397 5.816468 20 C 4.712737 4.803816 2.431764 4.633090 6.126478 21 C 4.793301 2.523224 3.432254 5.994419 5.377192 22 C 3.901908 4.474048 6.137320 4.769763 2.429245 23 C 5.049990 5.066193 2.783843 5.155508 6.497265 24 C 4.920034 5.545510 6.994398 5.290151 3.574139 25 C 5.581893 3.464106 3.998207 6.491667 6.157274 26 C 6.148228 6.642075 8.275880 6.582607 4.716052 27 C 5.194220 5.858372 7.019203 5.293095 4.109437 28 C 7.334992 7.787908 9.378131 7.641123 5.960170 29 C 6.552634 7.128906 8.285223 6.557604 5.491144 30 C 7.512739 8.005019 9.386604 7.634158 6.288138 31 C 8.884452 9.334653 10.684520 8.932035 7.696548 32 H 1.090399 2.801876 2.632336 2.152491 2.108864 33 H 2.847037 1.088493 3.444000 4.169689 2.625813 34 H 2.715828 1.085470 2.893233 4.193722 3.015678 35 H 2.153325 4.161706 3.516792 1.086999 2.720665 36 H 2.163783 4.222156 2.678456 1.088682 3.432408 37 H 2.157582 4.687468 3.994212 1.088447 2.727139 38 H 3.217930 2.428215 2.676499 3.756507 3.736839 39 H 3.718749 3.897132 2.125242 3.561654 4.885983 40 H 5.153796 5.039872 3.415774 5.639964 6.466157 41 H 5.587939 5.716722 3.414003 5.323910 6.974931 42 H 4.944825 2.859056 3.758611 6.230489 5.517234 43 H 4.933333 5.330107 7.130683 5.814601 3.485154 44 H 6.436051 4.443753 4.779771 7.212174 7.011275 45 H 6.334668 6.772679 8.533193 6.911518 4.843301 46 H 4.540587 5.304061 6.188318 4.506085 3.702656 47 H 8.272256 8.666181 10.353230 8.624326 6.853509 48 H 7.012700 7.594220 8.542579 6.864648 6.119968 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619217 6.743743 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749483 1.388180 8.081502 2.420999 0.000000 21 C 3.411192 4.181965 6.837488 4.138594 4.803804 22 C 6.632008 7.218706 1.368586 7.986011 8.492541 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888506 7.715624 1.466493 9.231793 9.083898 25 C 4.525963 4.134930 7.348154 5.119651 4.765486 26 C 9.090197 9.062559 2.502832 10.451138 10.430096 27 C 8.093169 7.501525 2.474532 9.380388 8.865619 28 C 10.282691 10.052191 3.768504 11.633546 11.429612 29 C 9.409106 8.664346 3.750663 10.677782 10.015435 30 C 10.430339 9.878530 4.258800 11.741201 11.246252 31 C 11.773287 11.093265 5.685438 13.068099 12.448810 32 H 2.762546 3.831382 4.305308 3.980934 4.797673 33 H 4.117854 4.453413 3.632039 5.440119 5.703948 34 H 2.948166 4.200642 4.652260 4.234415 5.202572 35 H 4.557074 3.782174 4.045584 5.572167 4.940087 36 H 3.380208 2.937134 5.318561 4.155155 3.786873 37 H 4.559451 4.569075 4.300679 5.512999 5.517436 38 H 3.949047 2.841757 4.896186 4.994366 4.150331 39 H 3.343374 1.079620 6.517730 3.859915 2.142392 40 H 2.146494 3.859172 8.638275 1.078888 3.402966 41 H 3.828962 2.159402 8.837533 3.391557 1.079593 42 H 3.353967 4.695486 7.066797 4.018126 5.210590 43 H 7.544372 8.250336 2.210335 8.890068 9.512600 44 H 5.393438 4.647777 8.085988 5.858488 5.159876 45 H 9.205914 9.448178 2.733118 10.573910 10.793916 46 H 7.340212 6.554570 2.660497 8.578718 7.902882 47 H 11.206786 11.074428 4.640827 12.568418 12.452209 48 H 9.752088 8.752564 4.615230 10.962303 10.065335 21 22 23 24 25 21 C 0.000000 22 C 6.794863 0.000000 23 C 4.761397 8.801251 0.000000 24 C 7.897747 2.531739 9.738487 0.000000 25 C 2.087251 7.657523 5.201910 8.123937 0.000000 26 C 8.912064 3.017553 11.033369 1.399133 9.211142 27 C 8.144822 3.765025 9.693208 1.398743 8.035589 28 C 9.995945 4.397305 12.130002 2.417581 10.092688 29 C 9.315997 4.943854 10.919501 2.418359 9.028020 30 C 10.183256 5.202022 12.082835 2.792499 10.012878 31 C 11.438753 6.605202 13.347836 4.219156 11.126522 32 H 4.767296 4.221140 4.829878 5.677534 5.908267 33 H 3.238136 3.781276 6.088227 4.663600 3.880105 34 H 2.642263 4.407055 5.187302 5.938898 4.126776 35 H 6.316348 4.846946 5.700839 4.826872 6.494385 36 H 5.972326 5.788619 4.296139 6.344579 6.424870 37 H 6.863768 4.692648 5.909355 5.329420 7.510092 38 H 3.744351 5.590722 5.039706 5.600774 3.221233 39 H 4.667694 7.183081 3.362910 7.319394 4.212410 40 H 4.590469 8.503290 2.156441 9.960128 5.817967 41 H 5.634733 9.354096 2.137071 9.741047 5.273034 42 H 1.077113 6.822945 4.896176 8.239803 3.143660 43 H 7.510849 1.076284 9.768631 2.937797 8.441418 44 H 3.128142 8.504655 5.726861 8.733891 1.077067 45 H 8.999122 2.718878 11.276386 2.156665 9.516327 46 H 7.569936 4.027600 8.793617 2.139527 7.358940 47 H 10.826040 5.055032 13.115512 3.397024 10.980454 48 H 9.690912 5.882258 11.071071 3.398115 9.190881 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798884 6.118556 8.060095 7.492985 8.367610 33 H 5.703067 5.019557 6.813410 6.250715 7.054006 34 H 6.926594 6.458898 8.164641 7.770907 8.541773 35 H 6.179477 4.576021 7.105033 5.757881 6.928364 36 H 7.654741 6.269187 8.695738 7.498874 8.631323 37 H 6.517817 5.458058 7.591105 6.698844 7.673536 38 H 6.893560 5.307861 7.760139 6.386370 7.542529 39 H 8.694933 6.927758 9.576780 7.998572 9.270916 40 H 11.122739 10.214118 12.353516 11.538800 12.548566 41 H 11.112803 9.389683 12.037528 10.459792 11.744328 42 H 9.189201 8.640713 10.351895 9.866927 10.664745 43 H 2.907823 4.307813 4.240815 5.305468 5.281129 44 H 9.823881 8.506201 10.604137 9.391058 10.408758 45 H 1.080614 3.394026 2.125301 3.863583 3.378793 46 H 3.383169 1.079579 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764338 0.000000 33 H 8.372379 3.318445 0.000000 34 H 9.911847 2.561013 1.772583 0.000000 35 H 8.163812 3.051389 4.246991 4.686942 0.000000 36 H 9.900559 2.502252 4.720190 4.512599 1.770709 37 H 8.970832 2.478027 4.895066 4.821554 1.768282 38 H 8.715562 4.021782 2.545517 3.482429 3.454948 39 H 10.417531 4.279220 4.488034 4.651783 3.449022 40 H 13.901895 4.516218 6.118419 4.701562 6.455063 41 H 12.882406 5.766751 6.551515 6.203973 5.486513 42 H 11.966182 4.685984 3.630048 2.540459 6.708433 43 H 6.613989 5.154434 4.596493 5.166913 5.905077 44 H 11.435212 6.842524 4.767328 5.174757 7.103099 45 H 4.570224 6.834373 5.857784 6.893482 6.666052 46 H 4.584428 5.546683 4.583343 6.002913 3.685551 47 H 2.667837 8.937476 7.673735 8.976898 8.132714 48 H 2.667356 8.015641 6.771131 8.334042 5.953178 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935831 4.793015 0.000000 39 H 3.063021 4.609916 2.380273 0.000000 40 H 4.976338 6.180874 5.966167 4.938723 0.000000 41 H 4.437156 6.202116 4.704957 2.493162 4.286208 42 H 6.206785 6.988931 4.556946 5.337472 4.234661 43 H 6.830251 5.665613 6.565834 8.234527 9.341561 44 H 7.102231 8.264602 3.738046 4.568020 6.585552 45 H 7.990434 6.770972 7.381338 9.192146 11.158483 46 H 5.410941 4.801540 4.454132 5.926715 9.462269 47 H 9.691111 8.522439 8.767296 10.625007 13.251760 48 H 7.718630 7.074528 6.512816 7.983292 11.878986 41 42 43 44 45 41 H 0.000000 42 H 6.127759 0.000000 43 H 10.392976 7.469440 0.000000 44 H 5.467088 4.156406 9.292243 0.000000 45 H 11.550024 9.157049 2.243620 10.206134 0.000000 46 H 8.379792 8.124905 4.776830 7.802209 4.282163 47 H 13.082073 11.137184 4.688184 11.499460 2.448149 48 H 10.403678 10.326746 6.323734 9.446060 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901097 0.0620183 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3313235748 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2915080960 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2014. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3633 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2014. Iteration 1 A^-1*A deviation from orthogonality is 3.21D-15 for 808 239. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000693 -0.000003379 -0.000002054 2 9 0.000000343 -0.000003265 -0.000000930 3 9 0.000000194 0.000000050 -0.000000469 4 8 -0.000000164 0.000001165 0.000000695 5 7 -0.000000420 -0.000001305 0.000003161 6 7 0.000000272 0.000000136 -0.000001465 7 7 -0.000000830 -0.000000452 0.000003601 8 7 -0.000000992 -0.000002358 0.000005298 9 7 -0.000000361 0.000004867 0.000000348 10 6 0.000000097 -0.000000203 -0.000000133 11 6 0.000000386 -0.000000601 -0.000001819 12 6 -0.000000188 -0.000001680 0.000001378 13 6 -0.000000058 -0.000000230 -0.000000178 14 6 0.000000609 0.000000964 -0.000003181 15 6 0.000000398 -0.000000998 -0.000001651 16 6 0.000000134 -0.000001836 -0.000000410 17 6 -0.000000124 0.000001419 0.000000156 18 6 0.000000186 -0.000000799 -0.000001381 19 6 0.000000543 -0.000001656 -0.000000484 20 6 -0.000000086 0.000001536 0.000000018 21 6 -0.000000894 -0.000002956 0.000003571 22 6 0.000000539 -0.000002362 -0.000001540 23 6 -0.000000131 -0.000000008 -0.000000657 24 6 0.000000370 0.000000510 -0.000000877 25 6 -0.000000886 -0.000000442 0.000005392 26 6 0.000000230 -0.000000252 -0.000000918 27 6 0.000000003 0.000002332 -0.000000790 28 6 0.000000072 0.000000859 -0.000000485 29 6 -0.000000275 0.000003415 -0.000000309 30 6 -0.000000125 0.000002800 -0.000000407 31 6 -0.000000317 0.000003676 0.000000128 32 1 0.000000639 -0.000001769 -0.000002431 33 1 -0.000000244 -0.000001627 0.000001686 34 1 0.000000049 -0.000003144 0.000000756 35 1 0.000000414 0.000002196 -0.000002582 36 1 0.000000616 0.000001362 -0.000003153 37 1 0.000000877 0.000000749 -0.000004403 38 1 -0.000000550 0.000001460 0.000001923 39 1 -0.000000285 0.000002619 0.000000491 40 1 0.000000342 -0.000002895 -0.000001028 41 1 -0.000000230 0.000002787 0.000000224 42 1 -0.000000297 -0.000004119 0.000003002 43 1 0.000000591 -0.000003419 -0.000001689 44 1 -0.000001322 0.000000455 0.000006155 45 1 0.000000403 -0.000001603 -0.000001415 46 1 -0.000000047 0.000002835 -0.000000531 47 1 0.000000157 0.000000337 -0.000000690 48 1 -0.000000336 0.000004831 0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006155 RMS 0.000001819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000061 Search for a local minimum. Step number 229 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 229 DE= 8.23D-11 DEPred=-1.62D-11 R=-5.07D+00 Trust test=-5.07D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-4.78919435D-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= 1.41320464D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003893 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 -0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 -0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 -0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 0.00000 0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 -0.00000 0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 0.00000 0.00000 0.00000 0.00000 2.64378 R48 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 -0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 0.00000 0.00000 0.00000 0.00000 1.56033 A2 1.86440 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00001 -0.00001 0.00713 D103 0.00222 0.00000 0.00000 -0.00000 -0.00000 0.00222 D104 -3.13415 -0.00000 0.00000 -0.00001 -0.00001 -3.13416 D105 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D106 0.00050 -0.00000 0.00000 0.00000 0.00000 0.00050 D107 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D108 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D109 -0.00167 -0.00000 0.00000 0.00000 0.00000 -0.00166 D110 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D111 3.13478 -0.00000 0.00000 0.00001 0.00001 3.13478 D112 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D113 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D114 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D115 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13902 0.00000 0.00000 0.00000 0.00000 3.13903 D120 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D121 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000259 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.698082D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563775 2.599344 2 9 0 -3.557639 -0.956625 1.729430 3 9 0 -6.923134 -0.957272 -1.513397 4 8 0 -0.782906 0.324093 -1.209764 5 7 0 -2.191445 1.985873 0.816350 6 7 0 1.565467 -1.040962 0.233163 7 7 0 -1.983734 2.729472 -0.291354 8 7 0 -3.807505 3.454268 0.812079 9 7 0 8.668241 0.759149 -1.745501 10 6 0 -1.504159 -0.181152 -0.113052 11 6 0 -0.862871 -1.542495 0.272649 12 6 0 -1.381599 0.814053 1.060324 13 6 0 -2.968663 -0.393861 -0.487144 14 6 0 -0.774668 -2.470206 -0.935777 15 6 0 0.493708 -1.360425 0.886704 16 6 0 -3.929640 -0.773783 0.442630 17 6 0 -3.407239 -0.212302 -1.795935 18 6 0 2.658687 -0.932242 1.061393 19 6 0 -5.260512 -0.969855 0.133251 20 6 0 -4.733916 -0.398495 -2.159669 21 6 0 -3.287264 2.421186 1.450476 22 6 0 2.399401 -1.179313 2.382285 23 6 0 -5.637028 -0.774493 -1.183371 24 6 0 3.956222 -0.572928 0.480101 25 6 0 -2.977925 3.597058 -0.246064 26 6 0 5.120883 -0.526472 1.254039 27 6 0 4.038288 -0.268097 -0.882552 28 6 0 6.333157 -0.183547 0.688095 29 6 0 5.245844 0.075442 -1.460247 30 6 0 6.401981 0.119874 -0.675899 31 6 0 7.652169 0.472712 -1.265718 32 1 0 -1.515927 -1.984390 1.025787 33 1 0 -0.339406 1.116155 1.146257 34 1 0 -1.705981 0.376724 1.999347 35 1 0 -0.102073 -2.047180 -1.677554 36 1 0 -1.756504 -2.606805 -1.385851 37 1 0 -0.393720 -3.443800 -0.632941 38 1 0 -1.027713 1.260005 -1.300212 39 1 0 -2.679614 0.076307 -2.539471 40 1 0 -5.971671 -1.260273 0.890819 41 1 0 -5.066805 -0.256776 -3.176833 42 1 0 -3.654536 1.967354 2.355639 43 1 0 3.074137 -1.158218 3.220541 44 1 0 -3.100063 4.356496 -0.999993 45 1 0 5.085371 -0.764286 2.307562 46 1 0 3.139053 -0.304030 -1.478853 47 1 0 7.227465 -0.151308 1.293106 48 1 0 5.300256 0.309959 -2.513437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433554 0.000000 3 F 8.724414 4.673594 0.000000 4 O 4.518224 4.240076 6.279848 0.000000 5 N 4.941081 3.370237 6.039760 2.975001 0.000000 6 N 2.557699 5.337803 8.666823 3.075755 4.859653 7 N 5.851984 4.488658 6.283561 2.841005 1.350219 8 N 7.008549 4.512199 5.880192 4.799379 2.183541 9 N 9.328327 12.825410 15.687285 9.476310 11.225004 10 C 3.786427 2.865812 5.650542 1.406504 2.456043 11 C 2.829498 3.118850 6.345016 2.384973 3.809213 12 C 3.543181 2.884121 6.361622 2.398289 1.445177 13 C 4.970132 2.361524 4.124132 2.411467 2.822464 14 C 3.954056 4.139950 6.358164 2.807712 4.993381 15 C 1.743189 4.157722 7.805931 2.976999 4.291004 16 C 5.210341 1.351913 3.580603 3.719903 3.282787 17 C 6.197074 3.606222 3.605042 2.741977 3.624108 18 C 2.533413 6.252166 9.921767 4.310579 5.665618 19 C 6.521204 2.334039 2.340068 4.850459 4.315336 20 C 7.351729 4.101246 2.350015 4.127340 4.583236 21 C 5.785857 3.400077 5.780836 4.212658 1.338818 22 C 1.710243 5.996843 10.106201 5.028928 5.791928 23 C 7.462530 3.583495 1.340296 4.976956 4.846704 24 C 3.971304 7.626674 11.067165 5.110736 6.667409 25 C 6.971841 4.997466 6.157331 4.056985 2.084032 26 C 4.692076 8.702170 12.365380 6.453566 7.744262 27 C 4.963277 8.061924 11.001167 4.868435 6.839315 28 C 6.063136 9.975463 13.460106 7.382270 8.797254 29 C 6.277401 9.420218 12.212835 6.039072 8.009115 30 C 6.748278 10.302353 13.394787 7.207587 8.919402 31 C 8.171021 11.690753 14.647377 8.436570 10.174547 32 H 2.788264 2.391652 6.061379 3.296074 4.032763 33 H 3.236363 3.872148 7.397184 2.524854 2.072510 34 H 3.184851 2.297675 6.429432 3.339645 2.055364 35 H 4.387103 4.973709 6.909538 2.511036 5.181752 36 H 4.820566 3.958807 5.425061 3.093390 5.111903 37 H 3.909436 4.666607 7.042107 3.831607 5.900306 38 H 5.131309 4.526886 6.302202 0.971618 2.522101 39 H 6.390607 4.478994 4.486488 2.329597 3.891823 40 H 6.939268 2.573523 2.603334 5.817728 4.983284 41 H 8.299053 5.180616 2.589144 4.749586 5.407650 42 H 5.648267 2.991853 5.848642 4.864018 2.123768 43 H 2.442403 6.800331 11.063271 6.058187 6.587246 44 H 7.925006 5.990691 6.566246 4.655480 3.121625 45 H 4.420936 8.664459 12.603220 6.927685 7.920805 46 H 4.892847 7.454169 10.083427 3.981043 6.239056 47 H 6.759888 10.823926 14.448719 8.405737 9.670094 48 H 7.098054 9.902951 12.329525 6.221303 8.367900 6 7 8 9 10 6 N 0.000000 7 N 5.204624 0.000000 8 N 7.029300 2.251452 0.000000 9 N 7.589789 10.929834 13.017262 0.000000 10 C 3.206515 2.955252 4.401994 10.345374 0.000000 11 C 2.479903 4.452430 5.824903 10.010623 1.553470 12 C 3.579172 2.420419 3.594076 10.434315 1.543459 13 C 4.636369 3.280797 4.147256 11.761395 1.526422 14 C 2.980838 5.377153 6.881315 10.012638 2.539450 15 C 1.295314 4.924713 6.456568 8.845568 2.526197 16 C 5.505584 4.074074 4.245918 12.878058 2.557920 17 C 5.434310 3.597800 4.517265 12.114597 2.540626 18 C 1.375832 6.065488 7.817625 6.845012 4.390073 19 C 6.827081 4.960100 4.705837 14.160838 3.846156 20 C 6.769094 4.564896 4.953110 13.458435 3.829780 21 C 6.084186 2.197318 1.321158 12.486422 3.520831 22 C 2.309396 6.452815 7.903246 7.752071 4.739284 23 C 7.345306 5.140041 5.021094 14.398221 4.310249 24 C 2.448621 6.839888 8.752370 5.378741 5.506458 25 C 6.510246 1.320293 1.352131 12.080365 4.057653 26 C 3.734685 7.966492 9.785588 4.820146 6.773431 27 C 2.820812 6.752753 8.847838 4.820413 5.596285 28 C 4.865489 8.866548 10.774140 3.501954 7.878157 29 C 4.202282 7.789543 9.926886 3.501660 6.887911 30 C 5.056264 8.790796 10.842780 2.586243 7.931863 31 C 6.448705 9.944495 12.022107 1.159586 9.251730 32 H 3.318629 4.916726 5.905591 10.905242 2.132782 33 H 3.019178 2.715388 4.195969 9.467176 2.150701 34 H 3.978895 3.295434 3.911175 11.036059 2.194125 35 H 2.728371 5.317763 7.084803 9.208610 2.809906 36 H 4.013548 5.452101 6.765656 10.960579 2.750907 37 H 3.219035 6.383895 7.831051 10.050955 3.485432 38 H 3.790814 2.022647 4.123567 9.719088 1.926988 39 H 5.191966 3.546486 4.890363 11.396073 2.708411 40 H 7.568954 5.763614 5.188131 15.011838 4.704352 41 H 7.498670 5.171943 5.591878 13.846743 4.699460 42 H 6.387747 3.221642 2.148695 13.043387 3.915947 43 H 3.348770 7.282142 8.627440 7.722167 5.747025 44 H 7.240193 2.096561 2.144317 12.328408 4.891199 45 H 4.095046 8.302587 9.955698 5.620064 7.044240 46 H 2.439311 6.070851 8.223615 5.636787 4.841479 47 H 5.828652 9.780368 11.619042 3.483949 8.844175 48 H 4.828814 7.990506 10.192989 3.483507 7.232087 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524379 0.000000 14 C 1.526015 3.890905 3.053866 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166210 3.065172 1.390071 3.838191 4.484123 17 C 3.538681 3.648950 1.392209 3.573295 4.871563 18 C 3.660041 4.401529 5.861305 4.259337 2.213818 19 C 4.436958 4.368954 2.443201 4.849400 5.816467 20 C 4.712738 4.803817 2.431764 4.633092 6.126479 21 C 4.793300 2.523224 3.432255 5.994420 5.377191 22 C 3.901908 4.474041 6.137318 4.769765 2.429245 23 C 5.049990 5.066194 2.783843 5.155511 6.497265 24 C 4.920036 5.545512 6.994402 5.290151 3.574140 25 C 5.581893 3.464105 3.998205 6.491668 6.157276 26 C 6.148231 6.642048 8.275872 6.582623 4.716053 27 C 5.194221 5.858411 7.019225 5.293077 4.109439 28 C 7.334995 7.787889 9.378127 7.641135 5.960172 29 C 6.552637 7.128943 8.285246 6.557588 5.491146 30 C 7.512742 8.005028 9.386614 7.634156 6.288140 31 C 8.884455 9.334664 10.684531 8.932033 7.696550 32 H 1.090399 2.801878 2.632334 2.152491 2.108865 33 H 2.847038 1.088493 3.444001 4.169690 2.625814 34 H 2.715827 1.085470 2.893234 4.193722 3.015674 35 H 2.153326 4.161708 3.516799 1.086999 2.720662 36 H 2.163783 4.222155 2.678455 1.088682 3.432408 37 H 2.157582 4.687469 3.994210 1.088447 2.727141 38 H 3.217930 2.428217 2.676498 3.756504 3.736841 39 H 3.718749 3.897132 2.125242 3.561655 4.885985 40 H 5.153797 5.039874 3.415774 5.639968 6.466157 41 H 5.587939 5.716722 3.414003 5.323912 6.974932 42 H 4.944824 2.859054 3.758614 6.230491 5.517230 43 H 4.933332 5.330101 7.130681 5.814602 3.485154 44 H 6.436050 4.443752 4.779768 7.212174 7.011277 45 H 6.334671 6.772626 8.533174 6.911546 4.843303 46 H 4.540589 5.304132 6.188356 4.506047 3.702658 47 H 8.272259 8.666146 10.353220 8.624346 6.853511 48 H 7.012702 7.594278 8.542613 6.864621 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619216 6.743745 0.000000 19 C 1.380356 2.780337 7.973492 0.000000 20 C 2.749484 1.388180 8.081504 2.420999 0.000000 21 C 3.411191 4.181966 6.837485 4.138593 4.803806 22 C 6.632003 7.218705 1.368586 7.986006 8.492540 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888508 7.715630 1.466494 9.231796 9.083904 25 C 4.525960 4.134929 7.348156 5.119646 4.765483 26 C 9.090187 9.062555 2.502832 10.451130 10.430093 27 C 8.093188 7.501550 2.474533 9.380405 8.865641 28 C 10.282686 10.052191 3.768504 11.633542 11.429613 29 C 9.409125 8.664371 3.750664 10.677800 10.015459 30 C 10.430346 9.878543 4.258801 11.741209 11.246265 31 C 11.773296 11.093281 5.685438 13.068109 12.448826 32 H 2.762544 3.831380 4.305309 3.980932 4.797671 33 H 4.117856 4.453414 3.632037 5.440120 5.703949 34 H 2.948167 4.200642 4.652254 4.234416 5.202573 35 H 4.557081 3.782184 4.045580 5.572175 4.940098 36 H 3.380212 2.937131 5.318560 4.155159 3.786873 37 H 4.559449 4.569074 4.300684 5.512996 5.517435 38 H 3.949047 2.841755 4.896190 4.994365 4.150328 39 H 3.343374 1.079620 6.517734 3.859914 2.142392 40 H 2.146495 3.859172 8.638274 1.078888 3.402966 41 H 3.828963 2.159402 8.837536 3.391557 1.079594 42 H 3.353971 4.695490 7.066790 4.018130 5.210596 43 H 7.544367 8.250335 2.210335 8.890063 9.512599 44 H 5.393434 4.647773 8.085992 5.858481 5.159871 45 H 9.205894 9.448164 2.733119 10.573892 10.793904 46 H 7.340244 6.554608 2.660499 8.578747 7.902915 47 H 11.206774 11.074422 4.640828 12.568407 12.452205 48 H 9.752118 8.752601 4.615231 10.962331 10.065369 21 22 23 24 25 21 C 0.000000 22 C 6.794853 0.000000 23 C 4.761397 8.801248 0.000000 24 C 7.897750 2.531738 9.738492 0.000000 25 C 2.087250 7.657518 5.201906 8.123946 0.000000 26 C 8.912027 3.017550 11.033365 1.399133 9.211108 27 C 8.144875 3.765027 9.693228 1.398743 8.035657 28 C 9.995917 4.397302 12.130001 2.417581 10.092665 29 C 9.316049 4.943855 10.919522 2.418359 9.028090 30 C 10.183270 5.202022 12.082846 2.792499 10.012902 31 C 11.438771 6.605202 13.347849 4.219156 11.126551 32 H 4.767295 4.221141 4.829876 5.677536 5.908266 33 H 3.238136 3.781270 6.088228 4.663602 3.880106 34 H 2.642261 4.407045 5.187304 5.938896 4.126774 35 H 6.316353 4.846943 5.700849 4.826868 6.494391 36 H 5.972325 5.788621 4.296142 6.344578 6.424866 37 H 6.863767 4.692656 5.909353 5.329425 7.510092 38 H 3.744356 5.590722 5.039704 5.600783 3.221238 39 H 4.667695 7.183082 3.362910 7.319402 4.212410 40 H 4.590468 8.503286 2.156440 9.960131 5.817962 41 H 5.634735 9.354095 2.137071 9.741054 5.273032 42 H 1.077113 6.822930 4.896182 8.239801 3.143659 43 H 7.510838 1.076284 9.768628 2.937796 8.441413 44 H 3.128142 8.504651 5.726855 8.733903 1.077067 45 H 8.999048 2.718873 11.276372 2.156665 9.516253 46 H 7.570028 4.027604 8.793648 2.139527 7.359054 47 H 10.825989 5.055028 13.115506 3.397024 10.980405 48 H 9.690995 5.882260 11.071101 3.398115 9.190989 26 27 28 29 30 26 C 0.000000 27 C 2.409107 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798887 6.118555 8.060098 7.492985 8.367612 33 H 5.703034 5.019604 6.813386 6.250758 7.054015 34 H 6.926566 6.458928 8.164620 7.770935 8.541777 35 H 6.179487 4.575998 7.105041 5.757861 6.928359 36 H 7.654754 6.269169 8.695749 7.498857 8.631320 37 H 6.517848 5.458030 7.591130 6.698819 7.673537 38 H 6.893543 5.307909 7.760130 6.386417 7.542548 39 H 8.694931 6.927785 9.576782 7.998601 9.270931 40 H 11.122731 10.214134 12.353511 11.538817 12.548573 41 H 11.112801 9.389705 12.037531 10.459817 11.744343 42 H 9.189161 8.640756 10.351864 9.866970 10.664753 43 H 2.907817 4.307816 4.240811 5.305470 5.281128 44 H 9.823848 8.506274 10.604116 9.391136 10.408787 45 H 1.080614 3.394026 2.125300 3.863584 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372390 3.318448 0.000000 34 H 9.911853 2.561015 1.772582 0.000000 35 H 8.163807 3.051389 4.246990 4.686942 0.000000 36 H 9.900555 2.502254 4.720187 4.512600 1.770709 37 H 8.970831 2.478025 4.895068 4.821553 1.768282 38 H 8.715583 4.021781 2.545520 3.482430 3.454949 39 H 10.417549 4.279218 4.488035 4.651783 3.449031 40 H 13.901904 4.516218 6.118421 4.701564 6.455071 41 H 12.882423 5.766749 6.551515 6.203974 5.486524 42 H 11.966193 4.685983 3.630046 2.540457 6.708437 43 H 6.613988 5.154434 4.596488 5.166903 5.905074 44 H 11.435247 6.842522 4.767329 5.174756 7.103105 45 H 4.570224 6.834379 5.857721 6.893429 6.666074 46 H 4.584428 5.546680 4.583427 6.002970 3.685506 47 H 2.667837 8.937480 7.673693 8.976862 8.132729 48 H 2.667356 8.015640 6.771196 8.334088 5.953147 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935821 4.793014 0.000000 39 H 3.063015 4.609916 2.380269 0.000000 40 H 4.976345 6.180872 5.966166 4.938722 0.000000 41 H 4.437155 6.202115 4.704954 2.493162 4.286208 42 H 6.206787 6.988929 4.556950 5.337475 4.234665 43 H 6.830252 5.665620 6.565835 8.234528 9.341556 44 H 7.102225 8.264602 3.738050 4.568018 6.585545 45 H 7.990459 6.771026 7.381300 9.192134 11.158466 46 H 5.410905 4.801479 4.454218 5.926757 9.462296 47 H 9.691129 8.522477 8.767273 10.625003 13.251749 48 H 7.718602 7.074485 6.512887 7.983332 11.879012 41 42 43 44 45 41 H 0.000000 42 H 6.127765 0.000000 43 H 10.392975 7.469425 0.000000 44 H 5.467082 4.156406 9.292240 0.000000 45 H 11.550014 9.156973 2.243608 10.206060 0.000000 46 H 8.379825 8.124984 4.776835 7.802331 4.282164 47 H 13.082070 11.137130 4.688177 11.499411 2.448148 48 H 10.403712 10.326817 6.323737 9.446180 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901104 0.0620181 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3308558282 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2910403540 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1329 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 3324 2917. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000598 -0.000003133 -0.000001979 2 9 0.000000452 -0.000003372 -0.000000720 3 9 0.000000025 0.000000042 -0.000000592 4 8 -0.000000289 0.000001604 0.000000570 5 7 -0.000000605 -0.000002142 0.000002769 6 7 0.000000306 0.000000114 -0.000001319 7 7 -0.000000829 0.000000093 0.000004300 8 7 -0.000000879 -0.000001964 0.000004823 9 7 -0.000000440 0.000004680 0.000000404 10 6 -0.000000071 -0.000000365 0.000000185 11 6 0.000000481 -0.000000623 -0.000001873 12 6 -0.000000142 -0.000001939 0.000001296 13 6 0.000000141 -0.000000169 -0.000000079 14 6 0.000000571 0.000001074 -0.000002996 15 6 0.000000475 -0.000001095 -0.000001799 16 6 0.000000323 -0.000001582 -0.000000701 17 6 -0.000000129 0.000001419 0.000000145 18 6 0.000000477 -0.000000529 -0.000001307 19 6 -0.000000028 -0.000001694 -0.000000911 20 6 -0.000000130 0.000001516 0.000000024 21 6 -0.000000266 -0.000002783 0.000003722 22 6 0.000000497 -0.000002638 -0.000001766 23 6 0.000000310 -0.000000051 -0.000000136 24 6 -0.000000020 0.000000439 -0.000001089 25 6 -0.000001263 -0.000000603 0.000004975 26 6 0.000000236 -0.000000196 -0.000001131 27 6 -0.000000064 0.000002295 -0.000000372 28 6 0.000000100 0.000000885 -0.000000863 29 6 -0.000000082 0.000003436 -0.000000155 30 6 -0.000000121 0.000002613 -0.000000139 31 6 -0.000000218 0.000004027 0.000000033 32 1 0.000000613 -0.000001836 -0.000002321 33 1 -0.000000242 -0.000001632 0.000001610 34 1 0.000000037 -0.000003162 0.000000811 35 1 0.000000395 0.000002201 -0.000002589 36 1 0.000000561 0.000001318 -0.000003216 37 1 0.000000909 0.000000699 -0.000004435 38 1 -0.000000449 0.000001407 0.000001878 39 1 -0.000000263 0.000002611 0.000000449 40 1 0.000000477 -0.000002876 -0.000001008 41 1 -0.000000243 0.000002787 0.000000251 42 1 -0.000000460 -0.000004241 0.000003153 43 1 0.000000581 -0.000003427 -0.000001676 44 1 -0.000001381 0.000000436 0.000006260 45 1 0.000000384 -0.000001674 -0.000001256 46 1 -0.000000098 0.000002871 -0.000000572 47 1 0.000000103 0.000000303 -0.000000731 48 1 -0.000000339 0.000004856 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006260 RMS 0.000001821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000063 Search for a local minimum. Step number 230 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= -8.19D-12 DEPred=-1.70D-11 R= 4.82D-01 Trust test= 4.82D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-5.19555410D-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= 1.41320465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 -0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 -0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 -0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 -0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 -0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 -0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 -0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 -0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 -0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 0.00000 0.00000 0.00000 0.00000 1.86440 A3 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A4 1.91285 -0.00000 0.00000 -0.00000 -0.00000 1.91285 A5 2.26836 0.00000 0.00000 0.00000 0.00000 2.26836 A6 1.95327 0.00000 0.00000 0.00000 0.00000 1.95327 A7 1.79047 0.00000 0.00000 0.00000 0.00000 1.79047 A8 1.79172 0.00000 0.00000 0.00000 0.00000 1.79172 A9 1.87203 0.00000 0.00000 0.00000 0.00000 1.87204 A10 1.89699 -0.00000 0.00000 -0.00000 -0.00000 1.89699 A11 1.92939 0.00000 0.00000 -0.00000 -0.00000 1.92939 A12 1.92145 0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91219 -0.00000 0.00000 0.00000 0.00000 1.91219 A14 1.93088 -0.00000 0.00000 -0.00000 -0.00000 1.93088 A15 1.93906 -0.00000 0.00000 -0.00000 -0.00000 1.93906 A16 1.94826 0.00000 0.00000 -0.00000 -0.00000 1.94826 A17 1.85396 0.00000 0.00000 0.00000 0.00000 1.85396 A18 1.92373 0.00000 0.00000 0.00000 0.00000 1.92373 A19 1.91261 0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.88394 -0.00000 0.00000 -0.00000 -0.00000 1.88394 A21 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A22 1.90162 0.00000 0.00000 -0.00000 -0.00000 1.90162 A23 1.88101 0.00000 0.00000 0.00000 0.00000 1.88101 A24 1.89125 0.00000 0.00000 -0.00000 -0.00000 1.89125 A25 1.95427 0.00000 0.00000 0.00000 0.00000 1.95427 A26 1.90673 -0.00000 0.00000 0.00000 0.00000 1.90673 A27 2.13819 -0.00000 0.00000 -0.00000 -0.00000 2.13819 A28 2.11118 0.00000 0.00000 0.00000 0.00000 2.11118 A29 2.03382 -0.00000 0.00000 -0.00000 -0.00000 2.03382 A30 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A31 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 A32 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A33 1.90154 -0.00000 0.00000 -0.00000 -0.00000 1.90154 A34 1.89801 -0.00000 0.00000 -0.00000 -0.00000 1.89801 A35 1.89487 -0.00000 0.00000 -0.00000 -0.00000 1.89487 A36 1.98688 0.00000 0.00000 -0.00000 -0.00000 1.98688 A37 2.11701 -0.00000 0.00000 0.00000 0.00000 2.11701 A38 2.17928 0.00000 0.00000 -0.00000 -0.00000 2.17928 A39 2.07532 -0.00000 0.00000 -0.00000 -0.00000 2.07532 A40 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04814 A41 2.15969 0.00000 0.00000 0.00000 0.00000 2.15969 A42 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A43 2.06007 0.00000 0.00000 0.00000 0.00000 2.06007 A44 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A45 2.00006 -0.00000 0.00000 0.00000 0.00000 2.00006 A46 2.07577 -0.00000 0.00000 -0.00000 -0.00000 2.07577 A47 2.20735 0.00000 0.00000 0.00000 0.00000 2.20735 A48 2.04396 -0.00000 0.00000 -0.00000 -0.00000 2.04396 A49 2.11342 -0.00000 0.00000 -0.00000 -0.00000 2.11342 A50 2.12580 0.00000 0.00000 0.00000 0.00000 2.12580 A51 2.06677 0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12228 -0.00000 0.00000 0.00000 0.00000 2.12228 A53 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A54 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A55 2.14138 0.00000 0.00000 0.00000 0.00000 2.14138 A56 2.21589 -0.00000 0.00000 -0.00000 -0.00000 2.21589 A57 1.92422 0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10740 -0.00000 0.00000 0.00000 0.00000 2.10740 A59 2.25156 -0.00000 0.00000 -0.00000 -0.00000 2.25156 A60 2.06724 0.00000 0.00000 0.00000 0.00000 2.06724 A61 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A62 2.13285 0.00000 0.00000 0.00000 0.00000 2.13285 A63 2.12396 0.00000 0.00000 0.00000 0.00000 2.12396 A64 2.08457 0.00000 0.00000 -0.00000 -0.00000 2.08456 A65 2.07466 -0.00000 0.00000 0.00000 0.00000 2.07466 A66 2.00363 -0.00000 0.00000 -0.00000 -0.00000 2.00363 A67 2.12317 0.00000 0.00000 0.00000 0.00000 2.12317 A68 2.15637 0.00000 0.00000 -0.00000 -0.00000 2.15637 A69 2.10857 0.00000 0.00000 -0.00000 -0.00000 2.10857 A70 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A71 2.07486 -0.00000 0.00000 0.00000 0.00000 2.07486 A72 2.10908 0.00000 0.00000 -0.00000 -0.00000 2.10908 A73 2.07370 0.00000 0.00000 -0.00000 -0.00000 2.07370 A74 2.10040 -0.00000 0.00000 0.00000 0.00000 2.10040 A75 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A76 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A77 2.09308 -0.00000 0.00000 -0.00000 -0.00000 2.09308 A78 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A79 2.10072 -0.00000 0.00000 -0.00000 -0.00000 2.10072 A80 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A81 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A82 2.09419 0.00000 0.00000 0.00000 0.00000 2.09419 A83 2.09518 0.00000 0.00000 0.00000 0.00000 2.09518 A84 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 A85 3.14202 0.00000 0.00000 0.00000 0.00000 3.14203 D1 0.00568 -0.00000 0.00000 -0.00000 -0.00000 0.00568 D2 -3.13061 -0.00000 0.00000 -0.00000 -0.00000 -3.13061 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00497 D4 3.13808 0.00000 0.00000 -0.00001 -0.00001 3.13808 D5 -2.89022 -0.00000 0.00000 0.00000 0.00000 -2.89022 D6 -0.81325 0.00000 0.00000 0.00000 0.00000 -0.81325 D7 1.30911 -0.00000 0.00000 0.00000 0.00000 1.30911 D8 3.02681 -0.00000 0.00000 0.00000 0.00000 3.02681 D9 0.01442 -0.00000 0.00000 -0.00001 -0.00001 0.01442 D10 -1.01124 -0.00000 0.00000 -0.00001 -0.00001 -1.01124 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0.00000 0.00001 0.00001 0.00714 D103 0.00222 -0.00000 0.00000 0.00000 0.00000 0.00222 D104 -3.13416 0.00000 0.00000 0.00001 0.00001 -3.13415 D105 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D106 0.00050 0.00000 0.00000 -0.00000 -0.00000 0.00050 D107 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D108 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D109 -0.00166 0.00000 0.00000 -0.00000 -0.00000 -0.00167 D110 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D111 3.13478 0.00000 0.00000 -0.00001 -0.00001 3.13478 D112 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D113 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D114 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D115 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D120 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D122 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 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 0.000042 0.000004 NO Predicted change in Energy=-1.922591D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747130 -1.563768 2.599357 2 9 0 -3.557642 -0.956614 1.729434 3 9 0 -6.923129 -0.957281 -1.513401 4 8 0 -0.782902 0.324083 -1.209762 5 7 0 -2.191443 1.985876 0.816334 6 7 0 1.565466 -1.040962 0.233174 7 7 0 -1.983722 2.729470 -0.291372 8 7 0 -3.807498 3.454276 0.812045 9 7 0 8.668226 0.759169 -1.745510 10 6 0 -1.504157 -0.181156 -0.113048 11 6 0 -0.862872 -1.542497 0.272664 12 6 0 -1.381599 0.814056 1.060320 13 6 0 -2.968661 -0.393866 -0.487142 14 6 0 -0.774671 -2.470219 -0.935754 15 6 0 0.493708 -1.360424 0.886717 16 6 0 -3.929640 -0.773780 0.442633 17 6 0 -3.407233 -0.212316 -1.795936 18 6 0 2.658687 -0.932242 1.061402 19 6 0 -5.260512 -0.969853 0.133252 20 6 0 -4.733910 -0.398511 -2.159671 21 6 0 -3.287263 2.421198 1.450453 22 6 0 2.399403 -1.179312 2.382295 23 6 0 -5.637024 -0.774500 -1.183372 24 6 0 3.956220 -0.572928 0.480106 25 6 0 -2.977913 3.597057 -0.246095 26 6 0 5.120897 -0.526546 1.254023 27 6 0 4.038265 -0.268018 -0.882531 28 6 0 6.333167 -0.183615 0.688076 29 6 0 5.245819 0.075527 -1.460229 30 6 0 6.401972 0.119886 -0.675902 31 6 0 7.652157 0.472731 -1.265724 32 1 0 -1.515928 -1.984385 1.025806 33 1 0 -0.339406 1.116158 1.146254 34 1 0 -1.705985 0.376735 1.999346 35 1 0 -0.102081 -2.047196 -1.677537 36 1 0 -1.756508 -2.606825 -1.385823 37 1 0 -0.393717 -3.443808 -0.632912 38 1 0 -1.027706 1.259995 -1.300215 39 1 0 -2.679606 0.076286 -2.539473 40 1 0 -5.971672 -1.260264 0.890822 41 1 0 -5.066797 -0.256800 -3.176836 42 1 0 -3.654542 1.967372 2.355616 43 1 0 3.074141 -1.158210 3.220550 44 1 0 -3.100045 4.356491 -1.000030 45 1 0 5.085400 -0.764428 2.307531 46 1 0 3.139018 -0.303896 -1.478816 47 1 0 7.227489 -0.151436 1.293071 48 1 0 5.300215 0.310106 -2.513406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433561 0.000000 3 F 8.724419 4.673594 0.000000 4 O 4.518226 4.240075 6.279847 0.000000 5 N 4.941089 3.370237 6.039759 2.974998 0.000000 6 N 2.557699 5.337803 8.666820 3.075751 4.859649 7 N 5.851988 4.488662 6.283568 2.841003 1.350219 8 N 7.008559 4.512204 5.880195 4.799375 2.183541 9 N 9.328327 12.825404 15.687270 9.476294 11.224984 10 C 3.786430 2.865811 5.650541 1.406505 2.456042 11 C 2.829498 3.118850 6.345016 2.384974 3.809212 12 C 3.543187 2.884120 6.361622 2.398288 1.445178 13 C 4.970136 2.361524 4.124132 2.411467 2.822462 14 C 3.954054 4.139946 6.358160 2.807716 4.993379 15 C 1.743190 4.157724 7.805931 2.976998 4.291004 16 C 5.210347 1.351913 3.580603 3.719902 3.282785 17 C 6.197076 3.606222 3.605042 2.741977 3.624107 18 C 2.533413 6.252168 9.921766 4.310577 5.665619 19 C 6.521209 2.334039 2.340068 4.850459 4.315336 20 C 7.351732 4.101246 2.350015 4.127339 4.583235 21 C 5.785867 3.400081 5.780836 4.212655 1.338818 22 C 1.710243 5.996850 10.106204 5.028930 5.791936 23 C 7.462534 3.583495 1.340296 4.976955 4.846703 24 C 3.971303 7.626673 11.067160 5.110729 6.667405 25 C 6.971848 4.997471 6.157336 4.056981 2.084033 26 C 4.692078 8.702184 12.365384 6.453576 7.744298 27 C 4.963274 8.061906 11.001148 4.868400 6.839258 28 C 6.063138 9.975473 13.460106 7.382275 8.797280 29 C 6.277399 9.420201 12.212813 6.039038 8.009060 30 C 6.748278 10.302349 13.394776 7.207573 8.919387 31 C 8.171021 11.690747 14.647363 8.436554 10.174529 32 H 2.788263 2.391652 6.061381 3.296075 4.032762 33 H 3.236367 3.872147 7.397183 2.524853 2.072510 34 H 3.184861 2.297674 6.429431 3.339645 2.055364 35 H 4.387105 4.973703 6.909527 2.511035 5.181747 36 H 4.820563 3.958800 5.425057 3.093400 5.111904 37 H 3.909431 4.666608 7.042109 3.831608 5.900306 38 H 5.131310 4.526886 6.302204 0.971618 2.522096 39 H 6.390608 4.478994 4.486488 2.329597 3.891822 40 H 6.939273 2.573522 2.603335 5.817727 4.983283 41 H 8.299055 5.180615 2.589143 4.749585 5.407649 42 H 5.648281 2.991854 5.848636 4.864015 2.123768 43 H 2.442404 6.800338 11.063276 6.058187 6.587253 44 H 7.925011 5.990697 6.566254 4.655476 3.121626 45 H 4.420939 8.664485 12.603233 6.927711 7.920877 46 H 4.892842 7.454137 10.083398 3.980980 6.238957 47 H 6.759891 10.823944 14.448725 8.405751 9.670143 48 H 7.098052 9.902923 12.329494 6.221253 8.367814 6 7 8 9 10 6 N 0.000000 7 N 5.204617 0.000000 8 N 7.029296 2.251451 0.000000 9 N 7.589787 10.929803 13.017234 0.000000 10 C 3.206512 2.955253 4.401993 10.345362 0.000000 11 C 2.479903 4.452431 5.824903 10.010620 1.553470 12 C 3.579170 2.420420 3.594077 10.434303 1.543458 13 C 4.636366 3.280801 4.147257 11.761382 1.526421 14 C 2.980840 5.377155 6.881314 10.012640 2.539449 15 C 1.295314 4.924711 6.456569 8.845566 2.526196 16 C 5.505583 4.074078 4.245920 12.878048 2.557919 17 C 5.434305 3.597805 4.517264 12.114580 2.540626 18 C 1.375832 6.065484 7.817626 6.845012 4.390073 19 C 6.827080 4.960106 4.705840 14.160827 3.846155 20 C 6.769090 4.564902 4.953110 13.458417 3.829779 21 C 6.084184 2.197317 1.321159 12.486402 3.520831 22 C 2.309396 6.452817 7.903256 7.752072 4.739286 23 C 7.345303 5.140047 5.021096 14.398206 4.310248 24 C 2.448619 6.839877 8.752364 5.378741 5.506454 25 C 6.510239 1.320293 1.352130 12.080332 4.057653 26 C 3.734682 7.966523 9.785629 4.820146 6.773442 27 C 2.820812 6.752684 8.847772 4.820413 5.596257 28 C 4.865486 8.866568 10.774169 3.501954 7.878164 29 C 4.202280 7.789474 9.926818 3.501660 6.887885 30 C 5.056261 8.790771 10.842759 2.586243 7.931854 31 C 6.448703 9.944465 12.022081 1.159586 9.251719 32 H 3.318629 4.916728 5.905592 10.905241 2.132783 33 H 3.019175 2.715386 4.195969 9.467163 2.150700 34 H 3.978897 3.295434 3.911177 11.036053 2.194125 35 H 2.728376 5.317759 7.084796 9.208615 2.809902 36 H 4.013551 5.452108 6.765658 10.960583 2.750910 37 H 3.219033 6.383896 7.831052 10.050956 3.485432 38 H 3.790808 2.022644 4.123561 9.719065 1.926989 39 H 5.191960 3.546491 4.890361 11.396052 2.708411 40 H 7.568953 5.763619 5.188136 15.011828 4.704351 41 H 7.498666 5.171949 5.591877 13.846723 4.699460 42 H 6.387748 3.221642 2.148695 13.043374 3.915946 43 H 3.348770 7.282144 8.627449 7.722168 5.747027 44 H 7.240185 2.096561 2.144317 12.328368 4.891199 45 H 4.095042 8.302657 9.955782 5.620065 7.044266 46 H 2.439312 6.070732 8.223502 5.636788 4.841431 47 H 5.828648 9.780413 11.619100 3.483948 8.844190 48 H 4.828813 7.990400 10.192883 3.483507 7.232049 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053864 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166209 3.065171 1.390071 3.838188 4.484124 17 C 3.538681 3.648950 1.392209 3.573292 4.871562 18 C 3.660040 4.401531 5.861304 4.259337 2.213818 19 C 4.436958 4.368954 2.443202 4.849396 5.816468 20 C 4.712737 4.803816 2.431764 4.633089 6.126478 21 C 4.793301 2.523224 3.432254 5.994419 5.377193 22 C 3.901908 4.474049 6.137321 4.769763 2.429245 23 C 5.049990 5.066193 2.783843 5.155508 6.497265 24 C 4.920034 5.545510 6.994398 5.290151 3.574139 25 C 5.581893 3.464106 3.998207 6.491667 6.157274 26 C 6.148228 6.642077 8.275881 6.582606 4.716052 27 C 5.194219 5.858369 7.019201 5.293097 4.109437 28 C 7.334992 7.787910 9.378131 7.641122 5.960170 29 C 6.552634 7.128903 8.285222 6.557605 5.491144 30 C 7.512739 8.005018 9.386603 7.634158 6.288138 31 C 8.884452 9.334652 10.684519 8.932035 7.696548 32 H 1.090399 2.801876 2.632336 2.152491 2.108864 33 H 2.847037 1.088493 3.444000 4.169689 2.625813 34 H 2.715828 1.085470 2.893233 4.193722 3.015678 35 H 2.153325 4.161706 3.516791 1.086999 2.720665 36 H 2.163783 4.222156 2.678456 1.088682 3.432408 37 H 2.157582 4.687468 3.994212 1.088447 2.727139 38 H 3.217930 2.428215 2.676499 3.756508 3.736838 39 H 3.718749 3.897132 2.125242 3.561654 4.885983 40 H 5.153796 5.039872 3.415773 5.639964 6.466157 41 H 5.587939 5.716722 3.414003 5.323910 6.974931 42 H 4.944825 2.859056 3.758611 6.230489 5.517234 43 H 4.933333 5.330107 7.130684 5.814601 3.485154 44 H 6.436051 4.443753 4.779771 7.212174 7.011275 45 H 6.334667 6.772683 8.533195 6.911516 4.843301 46 H 4.540587 5.304056 6.188315 4.506088 3.702656 47 H 8.272256 8.666184 10.353231 8.624324 6.853509 48 H 7.012700 7.594216 8.542577 6.864650 6.119968 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619217 6.743742 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749483 1.388180 8.081502 2.420999 0.000000 21 C 3.411192 4.181965 6.837488 4.138594 4.803804 22 C 6.632008 7.218706 1.368586 7.986011 8.492541 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888506 7.715623 1.466493 9.231793 9.083897 25 C 4.525963 4.134930 7.348154 5.119651 4.765486 26 C 9.090197 9.062560 2.502832 10.451139 10.430096 27 C 8.093168 7.501524 2.474532 9.380387 8.865617 28 C 10.282692 10.052191 3.768504 11.633547 11.429612 29 C 9.409104 8.664344 3.750663 10.677780 10.015434 30 C 10.430338 9.878529 4.258800 11.741201 11.246251 31 C 11.773287 11.093264 5.685438 13.068099 12.448809 32 H 2.762546 3.831382 4.305308 3.980934 4.797673 33 H 4.117854 4.453413 3.632039 5.440119 5.703948 34 H 2.948166 4.200642 4.652260 4.234415 5.202572 35 H 4.557073 3.782173 4.045584 5.572167 4.940087 36 H 3.380208 2.937134 5.318561 4.155154 3.786873 37 H 4.559451 4.569075 4.300679 5.512999 5.517436 38 H 3.949047 2.841758 4.896186 4.994367 4.150331 39 H 3.343374 1.079620 6.517730 3.859915 2.142392 40 H 2.146494 3.859172 8.638275 1.078888 3.402966 41 H 3.828962 2.159402 8.837533 3.391557 1.079593 42 H 3.353967 4.695486 7.066797 4.018125 5.210590 43 H 7.544372 8.250336 2.210335 8.890069 9.512600 44 H 5.393438 4.647777 8.085987 5.858489 5.159876 45 H 9.205915 9.448179 2.733118 10.573911 10.793916 46 H 7.340209 6.554567 2.660497 8.578716 7.902879 47 H 11.206787 11.074429 4.640827 12.568419 12.452210 48 H 9.752086 8.752562 4.615230 10.962301 10.065333 21 22 23 24 25 21 C 0.000000 22 C 6.794864 0.000000 23 C 4.761397 8.801251 0.000000 24 C 7.897746 2.531739 9.738487 0.000000 25 C 2.087251 7.657523 5.201910 8.123936 0.000000 26 C 8.912067 3.017553 11.033370 1.399133 9.211144 27 C 8.144818 3.765025 9.693207 1.398743 8.035585 28 C 9.995947 4.397305 12.130002 2.417581 10.092689 29 C 9.315993 4.943854 10.919499 2.418359 9.028015 30 C 10.183255 5.202022 12.082834 2.792499 10.012876 31 C 11.438752 6.605203 13.347835 4.219156 11.126520 32 H 4.767296 4.221140 4.829878 5.677534 5.908267 33 H 3.238136 3.781277 6.088227 4.663600 3.880105 34 H 2.642263 4.407056 5.187302 5.938898 4.126776 35 H 6.316348 4.846946 5.700838 4.826872 6.494385 36 H 5.972326 5.788618 4.296138 6.344579 6.424870 37 H 6.863768 4.692647 5.909355 5.329420 7.510092 38 H 3.744351 5.590722 5.039706 5.600773 3.221232 39 H 4.667694 7.183081 3.362910 7.319393 4.212410 40 H 4.590469 8.503291 2.156441 9.960128 5.817967 41 H 5.634733 9.354096 2.137071 9.741047 5.273035 42 H 1.077113 6.822946 4.896175 8.239803 3.143660 43 H 7.510849 1.076284 9.768631 2.937797 8.441418 44 H 3.128142 8.504655 5.726862 8.733890 1.077067 45 H 8.999127 2.718878 11.276387 2.156665 9.516332 46 H 7.569929 4.027600 8.793615 2.139527 7.358932 47 H 10.826043 5.055032 13.115513 3.397024 10.980458 48 H 9.690906 5.882258 11.071069 3.398115 9.190873 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426658 32 H 6.798884 6.118556 8.060095 7.492985 8.367610 33 H 5.703069 5.019554 6.813411 6.250712 7.054005 34 H 6.926596 6.458896 8.164643 7.770905 8.541773 35 H 6.179476 4.576022 7.105032 5.757882 6.928364 36 H 7.654740 6.269188 8.695738 7.498875 8.631323 37 H 6.517815 5.458061 7.591103 6.698846 7.673536 38 H 6.893561 5.307857 7.760140 6.386367 7.542528 39 H 8.694933 6.927756 9.576780 7.998570 9.270915 40 H 11.122740 10.214117 12.353516 11.538799 12.548566 41 H 11.112803 9.389682 12.037528 10.459791 11.744327 42 H 9.189204 8.640710 10.351898 9.866924 10.664745 43 H 2.907823 4.307813 4.240815 5.305467 5.281129 44 H 9.823883 8.506196 10.604138 9.391053 10.408756 45 H 1.080614 3.394026 2.125301 3.863583 3.378793 46 H 3.383169 1.079579 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764338 0.000000 33 H 8.372378 3.318444 0.000000 34 H 9.911847 2.561013 1.772583 0.000000 35 H 8.163812 3.051389 4.246991 4.686942 0.000000 36 H 9.900559 2.502252 4.720190 4.512599 1.770709 37 H 8.970832 2.478027 4.895066 4.821554 1.768281 38 H 8.715560 4.021782 2.545517 3.482429 3.454948 39 H 10.417530 4.279220 4.488034 4.651783 3.449021 40 H 13.901895 4.516218 6.118419 4.701561 6.455062 41 H 12.882404 5.766752 6.551515 6.203973 5.486513 42 H 11.966182 4.685984 3.630048 2.540459 6.708433 43 H 6.613989 5.154434 4.596493 5.166913 5.905077 44 H 11.435210 6.842524 4.767328 5.174757 7.103099 45 H 4.570224 6.834372 5.857789 6.893486 6.666050 46 H 4.584428 5.546683 4.583337 6.002909 3.685554 47 H 2.667837 8.937475 7.673738 8.976901 8.132713 48 H 2.667356 8.015642 6.771127 8.334039 5.953180 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935832 4.793016 0.000000 39 H 3.063021 4.609916 2.380273 0.000000 40 H 4.976338 6.180874 5.966167 4.938723 0.000000 41 H 4.437156 6.202116 4.704958 2.493162 4.286208 42 H 6.206784 6.988931 4.556945 5.337471 4.234661 43 H 6.830251 5.665613 6.565834 8.234527 9.341562 44 H 7.102231 8.264602 3.738046 4.568020 6.585553 45 H 7.990432 6.770968 7.381340 9.192147 11.158484 46 H 5.410943 4.801544 4.454126 5.926712 9.462267 47 H 9.691110 8.522436 8.767298 10.625007 13.251760 48 H 7.718631 7.074532 6.512811 7.983289 11.878984 41 42 43 44 45 41 H 0.000000 42 H 6.127759 0.000000 43 H 10.392976 7.469441 0.000000 44 H 5.467088 4.156406 9.292243 0.000000 45 H 11.550025 9.157054 2.243620 10.206139 0.000000 46 H 8.379790 8.124899 4.776830 7.802201 4.282163 47 H 13.082073 11.137188 4.688184 11.499463 2.448149 48 H 10.403675 10.326741 6.323734 9.446052 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901097 0.0620183 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3313474530 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2915319741 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2561. Iteration 1 A*A^-1 deviation from orthogonality is 3.84D-15 for 1329 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2561. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2374 715. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000695 -0.000003387 -0.000002058 2 9 0.000000338 -0.000003261 -0.000000940 3 9 0.000000201 0.000000050 -0.000000464 4 8 -0.000000163 0.000001147 0.000000698 5 7 -0.000000421 -0.000001258 0.000003178 6 7 0.000000273 0.000000141 -0.000001470 7 7 -0.000000827 -0.000000476 0.000003560 8 7 -0.000000995 -0.000002380 0.000005325 9 7 -0.000000353 0.000004876 0.000000344 10 6 0.000000106 -0.000000195 -0.000000149 11 6 0.000000382 -0.000000602 -0.000001815 12 6 -0.000000189 -0.000001670 0.000001382 13 6 -0.000000063 -0.000000230 -0.000000187 14 6 0.000000610 0.000000961 -0.000003188 15 6 0.000000393 -0.000000998 -0.000001644 16 6 0.000000134 -0.000001846 -0.000000389 17 6 -0.000000124 0.000001418 0.000000156 18 6 0.000000179 -0.000000811 -0.000001384 19 6 0.000000564 -0.000001656 -0.000000463 20 6 -0.000000080 0.000001538 0.000000017 21 6 -0.000000927 -0.000002967 0.000003568 22 6 0.000000542 -0.000002350 -0.000001534 23 6 -0.000000152 -0.000000005 -0.000000686 24 6 0.000000386 0.000000514 -0.000000868 25 6 -0.000000862 -0.000000440 0.000005411 26 6 0.000000225 -0.000000255 -0.000000912 27 6 0.000000006 0.000002333 -0.000000802 28 6 0.000000071 0.000000857 -0.000000465 29 6 -0.000000288 0.000003413 -0.000000318 30 6 -0.000000125 0.000002808 -0.000000417 31 6 -0.000000323 0.000003660 0.000000133 32 1 0.000000640 -0.000001767 -0.000002436 33 1 -0.000000244 -0.000001627 0.000001688 34 1 0.000000048 -0.000003143 0.000000756 35 1 0.000000414 0.000002196 -0.000002582 36 1 0.000000618 0.000001364 -0.000003150 37 1 0.000000876 0.000000751 -0.000004402 38 1 -0.000000554 0.000001461 0.000001925 39 1 -0.000000286 0.000002619 0.000000494 40 1 0.000000335 -0.000002896 -0.000001028 41 1 -0.000000229 0.000002787 0.000000225 42 1 -0.000000289 -0.000004114 0.000002994 43 1 0.000000591 -0.000003419 -0.000001690 44 1 -0.000001319 0.000000456 0.000006151 45 1 0.000000405 -0.000001599 -0.000001422 46 1 -0.000000044 0.000002833 -0.000000529 47 1 0.000000160 0.000000339 -0.000000688 48 1 -0.000000336 0.000004829 0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006151 RMS 0.000001820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000067 Search for a local minimum. Step number 231 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= 2.50D-11 DEPred=-1.92D-11 R=-1.30D+00 Trust test=-1.30D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-5.76269602D-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= 1.41320464D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004307 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 -0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 -0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 -0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 -0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 0.00000 0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 -0.00000 0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 0.00000 0.00000 0.00000 0.00000 2.64378 R48 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 -0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 0.00000 0.00000 0.00000 0.00000 1.56033 A2 1.86440 -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 0.000286 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.070999D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563776 2.599343 2 9 0 -3.557639 -0.956625 1.729429 3 9 0 -6.923134 -0.957272 -1.513397 4 8 0 -0.782906 0.324094 -1.209764 5 7 0 -2.191446 1.985873 0.816350 6 7 0 1.565467 -1.040962 0.233163 7 7 0 -1.983734 2.729472 -0.291354 8 7 0 -3.807506 3.454267 0.812080 9 7 0 8.668241 0.759149 -1.745501 10 6 0 -1.504159 -0.181152 -0.113052 11 6 0 -0.862871 -1.542495 0.272648 12 6 0 -1.381599 0.814053 1.060324 13 6 0 -2.968663 -0.393861 -0.487144 14 6 0 -0.774668 -2.470206 -0.935778 15 6 0 0.493708 -1.360425 0.886703 16 6 0 -3.929640 -0.773783 0.442630 17 6 0 -3.407239 -0.212301 -1.795935 18 6 0 2.658687 -0.932242 1.061393 19 6 0 -5.260512 -0.969855 0.133251 20 6 0 -4.733916 -0.398494 -2.159669 21 6 0 -3.287265 2.421186 1.450477 22 6 0 2.399401 -1.179313 2.382285 23 6 0 -5.637028 -0.774492 -1.183371 24 6 0 3.956222 -0.572928 0.480101 25 6 0 -2.977926 3.597058 -0.246063 26 6 0 5.120883 -0.526470 1.254040 27 6 0 4.038289 -0.268099 -0.882553 28 6 0 6.333156 -0.183545 0.688096 29 6 0 5.245845 0.075439 -1.460248 30 6 0 6.401981 0.119874 -0.675899 31 6 0 7.652170 0.472712 -1.265718 32 1 0 -1.515927 -1.984390 1.025786 33 1 0 -0.339406 1.116155 1.146257 34 1 0 -1.705980 0.376723 1.999347 35 1 0 -0.102073 -2.047180 -1.677554 36 1 0 -1.756504 -2.606804 -1.385852 37 1 0 -0.393720 -3.443800 -0.632942 38 1 0 -1.027714 1.260005 -1.300212 39 1 0 -2.679614 0.076308 -2.539471 40 1 0 -5.971671 -1.260273 0.890819 41 1 0 -5.066805 -0.256776 -3.176833 42 1 0 -3.654536 1.967354 2.355640 43 1 0 3.074137 -1.158218 3.220541 44 1 0 -3.100064 4.356496 -0.999992 45 1 0 5.085370 -0.764281 2.307563 46 1 0 3.139054 -0.304034 -1.478854 47 1 0 7.227464 -0.151304 1.293107 48 1 0 5.300257 0.309955 -2.513438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433554 0.000000 3 F 8.724414 4.673594 0.000000 4 O 4.518225 4.240076 6.279848 0.000000 5 N 4.941081 3.370236 6.039760 2.975002 0.000000 6 N 2.557699 5.337803 8.666823 3.075755 4.859653 7 N 5.851984 4.488658 6.283561 2.841005 1.350219 8 N 7.008549 4.512199 5.880192 4.799380 2.183541 9 N 9.328327 12.825411 15.687286 9.476311 11.225005 10 C 3.786427 2.865812 5.650542 1.406504 2.456043 11 C 2.829498 3.118850 6.345016 2.384973 3.809213 12 C 3.543180 2.884121 6.361622 2.398289 1.445177 13 C 4.970132 2.361524 4.124132 2.411467 2.822464 14 C 3.954056 4.139950 6.358164 2.807712 4.993381 15 C 1.743189 4.157722 7.805931 2.976999 4.291004 16 C 5.210341 1.351913 3.580603 3.719903 3.282787 17 C 6.197074 3.606222 3.605042 2.741977 3.624108 18 C 2.533413 6.252166 9.921767 4.310579 5.665618 19 C 6.521203 2.334039 2.340068 4.850459 4.315336 20 C 7.351729 4.101246 2.350015 4.127340 4.583236 21 C 5.785856 3.400077 5.780836 4.212658 1.338818 22 C 1.710243 5.996843 10.106200 5.028929 5.791927 23 C 7.462530 3.583496 1.340296 4.976956 4.846704 24 C 3.971304 7.626674 11.067165 5.110737 6.667409 25 C 6.971841 4.997466 6.157331 4.056985 2.084032 26 C 4.692076 8.702170 12.365380 6.453565 7.744261 27 C 4.963277 8.061925 11.001168 4.868437 6.839317 28 C 6.063136 9.975463 13.460106 7.382270 8.797253 29 C 6.277401 9.420219 12.212836 6.039073 8.009117 30 C 6.748278 10.302354 13.394788 7.207588 8.919403 31 C 8.171021 11.690753 14.647378 8.436570 10.174548 32 H 2.788264 2.391653 6.061378 3.296074 4.032763 33 H 3.236363 3.872148 7.397184 2.524854 2.072510 34 H 3.184850 2.297675 6.429432 3.339645 2.055364 35 H 4.387103 4.973709 6.909538 2.511036 5.181752 36 H 4.820567 3.958807 5.425061 3.093390 5.111903 37 H 3.909437 4.666607 7.042107 3.831607 5.900306 38 H 5.131309 4.526886 6.302201 0.971618 2.522101 39 H 6.390607 4.478994 4.486488 2.329597 3.891823 40 H 6.939267 2.573523 2.603334 5.817728 4.983284 41 H 8.299053 5.180616 2.589144 4.749586 5.407650 42 H 5.648266 2.991853 5.848642 4.864018 2.123768 43 H 2.442403 6.800331 11.063271 6.058187 6.587245 44 H 7.925006 5.990691 6.566246 4.655480 3.121625 45 H 4.420936 8.664458 12.603220 6.927684 7.920803 46 H 4.892847 7.454170 10.083428 3.981045 6.239060 47 H 6.759888 10.823926 14.448719 8.405736 9.670093 48 H 7.098055 9.902952 12.329527 6.221305 8.367903 6 7 8 9 10 6 N 0.000000 7 N 5.204625 0.000000 8 N 7.029300 2.251452 0.000000 9 N 7.589789 10.929835 13.017263 0.000000 10 C 3.206515 2.955252 4.401994 10.345374 0.000000 11 C 2.479903 4.452430 5.824903 10.010624 1.553470 12 C 3.579172 2.420419 3.594076 10.434316 1.543459 13 C 4.636369 3.280797 4.147256 11.761396 1.526422 14 C 2.980838 5.377153 6.881315 10.012637 2.539450 15 C 1.295314 4.924713 6.456568 8.845568 2.526197 16 C 5.505585 4.074074 4.245918 12.878059 2.557920 17 C 5.434310 3.597799 4.517265 12.114598 2.540626 18 C 1.375832 6.065488 7.817625 6.845012 4.390073 19 C 6.827081 4.960099 4.705837 14.160838 3.846156 20 C 6.769094 4.564896 4.953110 13.458436 3.829780 21 C 6.084186 2.197318 1.321158 12.486423 3.520831 22 C 2.309396 6.452815 7.903246 7.752071 4.739284 23 C 7.345306 5.140040 5.021094 14.398221 4.310249 24 C 2.448621 6.839889 8.752370 5.378741 5.506458 25 C 6.510246 1.320293 1.352131 12.080366 4.057653 26 C 3.734685 7.966491 9.785587 4.820146 6.773430 27 C 2.820812 6.752756 8.847840 4.820413 5.596285 28 C 4.865489 8.866547 10.774139 3.501954 7.878157 29 C 4.202282 7.789546 9.926888 3.501660 6.887911 30 C 5.056264 8.790797 10.842780 2.586243 7.931864 31 C 6.448705 9.944496 12.022108 1.159586 9.251731 32 H 3.318629 4.916726 5.905590 10.905242 2.132782 33 H 3.019178 2.715388 4.195969 9.467176 2.150701 34 H 3.978895 3.295434 3.911175 11.036059 2.194125 35 H 2.728370 5.317763 7.084803 9.208610 2.809906 36 H 4.013547 5.452101 6.765656 10.960579 2.750906 37 H 3.219035 6.383895 7.831051 10.050955 3.485432 38 H 3.790815 2.022648 4.123567 9.719088 1.926988 39 H 5.191966 3.546486 4.890363 11.396073 2.708411 40 H 7.568954 5.763613 5.188131 15.011838 4.704352 41 H 7.498670 5.171943 5.591878 13.846744 4.699460 42 H 6.387746 3.221642 2.148695 13.043387 3.915947 43 H 3.348770 7.282143 8.627439 7.722167 5.747025 44 H 7.240194 2.096561 2.144317 12.328410 4.891199 45 H 4.095046 8.302585 9.955695 5.620064 7.044239 46 H 2.439311 6.070855 8.223618 5.636787 4.841481 47 H 5.828652 9.780367 11.619040 3.483949 8.844174 48 H 4.828814 7.990510 10.192993 3.483507 7.232089 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524379 0.000000 14 C 1.526015 3.890905 3.053866 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166210 3.065172 1.390071 3.838191 4.484123 17 C 3.538681 3.648950 1.392209 3.573295 4.871563 18 C 3.660041 4.401529 5.861305 4.259337 2.213818 19 C 4.436958 4.368954 2.443201 4.849400 5.816467 20 C 4.712738 4.803817 2.431764 4.633093 6.126480 21 C 4.793300 2.523224 3.432255 5.994420 5.377190 22 C 3.901908 4.474041 6.137318 4.769765 2.429245 23 C 5.049990 5.066194 2.783843 5.155511 6.497265 24 C 4.920036 5.545512 6.994403 5.290151 3.574140 25 C 5.581893 3.464105 3.998205 6.491668 6.157276 26 C 6.148231 6.642047 8.275872 6.582623 4.716053 27 C 5.194221 5.858413 7.019226 5.293076 4.109439 28 C 7.334995 7.787888 9.378127 7.641135 5.960172 29 C 6.552637 7.128944 8.285247 6.557587 5.491146 30 C 7.512742 8.005028 9.386614 7.634156 6.288140 31 C 8.884455 9.334664 10.684532 8.932033 7.696550 32 H 1.090399 2.801878 2.632334 2.152491 2.108865 33 H 2.847038 1.088493 3.444001 4.169690 2.625814 34 H 2.715827 1.085470 2.893234 4.193722 3.015674 35 H 2.153326 4.161708 3.516800 1.086999 2.720662 36 H 2.163783 4.222155 2.678455 1.088682 3.432408 37 H 2.157581 4.687469 3.994210 1.088447 2.727142 38 H 3.217930 2.428217 2.676497 3.756504 3.736841 39 H 3.718749 3.897132 2.125242 3.561655 4.885985 40 H 5.153797 5.039874 3.415774 5.639968 6.466157 41 H 5.587939 5.716723 3.414003 5.323912 6.974932 42 H 4.944824 2.859054 3.758614 6.230491 5.517229 43 H 4.933332 5.330101 7.130681 5.814602 3.485154 44 H 6.436050 4.443752 4.779767 7.212174 7.011277 45 H 6.334672 6.772624 8.533174 6.911547 4.843303 46 H 4.540589 5.304134 6.188357 4.506046 3.702658 47 H 8.272259 8.666145 10.353219 8.624347 6.853511 48 H 7.012702 7.594279 8.542614 6.864620 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619216 6.743745 0.000000 19 C 1.380356 2.780336 7.973492 0.000000 20 C 2.749484 1.388180 8.081504 2.420999 0.000000 21 C 3.411191 4.181966 6.837485 4.138593 4.803806 22 C 6.632003 7.218705 1.368586 7.986006 8.492540 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888508 7.715631 1.466494 9.231796 9.083905 25 C 4.525959 4.134929 7.348157 5.119646 4.765483 26 C 9.090187 9.062555 2.502833 10.451130 10.430093 27 C 8.093189 7.501550 2.474533 9.380406 8.865642 28 C 10.282685 10.052191 3.768504 11.633542 11.429614 29 C 9.409126 8.664372 3.750664 10.677801 10.015460 30 C 10.430346 9.878544 4.258801 11.741209 11.246266 31 C 11.773297 11.093281 5.685438 13.068109 12.448826 32 H 2.762544 3.831380 4.305309 3.980932 4.797671 33 H 4.117856 4.453414 3.632037 5.440120 5.703949 34 H 2.948167 4.200642 4.652254 4.234416 5.202573 35 H 4.557081 3.782184 4.045580 5.572176 4.940099 36 H 3.380212 2.937131 5.318560 4.155160 3.786873 37 H 4.559449 4.569073 4.300684 5.512996 5.517435 38 H 3.949047 2.841754 4.896190 4.994365 4.150328 39 H 3.343374 1.079620 6.517734 3.859914 2.142392 40 H 2.146495 3.859172 8.638274 1.078888 3.402966 41 H 3.828963 2.159402 8.837536 3.391557 1.079594 42 H 3.353971 4.695491 7.066790 4.018130 5.210596 43 H 7.544366 8.250335 2.210335 8.890063 9.512599 44 H 5.393433 4.647773 8.085992 5.858481 5.159870 45 H 9.205893 9.448163 2.733119 10.573891 10.793903 46 H 7.340245 6.554609 2.660499 8.578748 7.902917 47 H 11.206773 11.074422 4.640828 12.568407 12.452204 48 H 9.752119 8.752602 4.615231 10.962332 10.065371 21 22 23 24 25 21 C 0.000000 22 C 6.794852 0.000000 23 C 4.761397 8.801248 0.000000 24 C 7.897750 2.531738 9.738492 0.000000 25 C 2.087250 7.657517 5.201906 8.123947 0.000000 26 C 8.912026 3.017549 11.033365 1.399133 9.211107 27 C 8.144876 3.765027 9.693229 1.398743 8.035660 28 C 9.995916 4.397302 12.130001 2.417581 10.092664 29 C 9.316051 4.943855 10.919523 2.418359 9.028093 30 C 10.183271 5.202022 12.082846 2.792499 10.012903 31 C 11.438771 6.605202 13.347849 4.219156 11.126553 32 H 4.767294 4.221141 4.829876 5.677536 5.908266 33 H 3.238136 3.781270 6.088228 4.663602 3.880106 34 H 2.642261 4.407045 5.187304 5.938896 4.126774 35 H 6.316353 4.846943 5.700849 4.826868 6.494392 36 H 5.972325 5.788621 4.296142 6.344578 6.424865 37 H 6.863767 4.692656 5.909353 5.329425 7.510092 38 H 3.744356 5.590722 5.039704 5.600784 3.221238 39 H 4.667696 7.183082 3.362910 7.319403 4.212410 40 H 4.590468 8.503286 2.156440 9.960131 5.817961 41 H 5.634735 9.354095 2.137071 9.741055 5.273032 42 H 1.077113 6.822930 4.896182 8.239801 3.143659 43 H 7.510838 1.076284 9.768628 2.937796 8.441413 44 H 3.128142 8.504651 5.726854 8.733904 1.077067 45 H 8.999045 2.718872 11.276371 2.156666 9.516251 46 H 7.570031 4.027604 8.793649 2.139527 7.359058 47 H 10.825987 5.055028 13.115505 3.397024 10.980404 48 H 9.690998 5.882260 11.071102 3.398115 9.190993 26 27 28 29 30 26 C 0.000000 27 C 2.409107 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798887 6.118555 8.060098 7.492985 8.367612 33 H 5.703033 5.019606 6.813385 6.250759 7.054015 34 H 6.926565 6.458929 8.164619 7.770936 8.541777 35 H 6.179487 4.575997 7.105041 5.757860 6.928359 36 H 7.654754 6.269168 8.695749 7.498857 8.631320 37 H 6.517849 5.458029 7.591131 6.698819 7.673537 38 H 6.893543 5.307911 7.760130 6.386419 7.542548 39 H 8.694931 6.927786 9.576782 7.998602 9.270932 40 H 11.122731 10.214135 12.353511 11.538818 12.548573 41 H 11.112801 9.389706 12.037531 10.459818 11.744343 42 H 9.189159 8.640758 10.351863 9.866972 10.664753 43 H 2.907817 4.307816 4.240811 5.305470 5.281128 44 H 9.823847 8.506277 10.604115 9.391139 10.408788 45 H 1.080614 3.394026 2.125300 3.863584 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372391 3.318448 0.000000 34 H 9.911853 2.561015 1.772582 0.000000 35 H 8.163807 3.051389 4.246990 4.686942 0.000000 36 H 9.900555 2.502254 4.720187 4.512600 1.770709 37 H 8.970831 2.478024 4.895068 4.821552 1.768282 38 H 8.715584 4.021781 2.545520 3.482430 3.454949 39 H 10.417550 4.279218 4.488035 4.651783 3.449032 40 H 13.901904 4.516218 6.118421 4.701564 6.455072 41 H 12.882424 5.766749 6.551515 6.203974 5.486525 42 H 11.966193 4.685983 3.630046 2.540457 6.708437 43 H 6.613987 5.154435 4.596488 5.166903 5.905074 44 H 11.435249 6.842522 4.767329 5.174756 7.103106 45 H 4.570224 6.834379 5.857719 6.893427 6.666075 46 H 4.584428 5.546680 4.583430 6.002972 3.685504 47 H 2.667837 8.937480 7.673692 8.976861 8.132730 48 H 2.667356 8.015640 6.771198 8.334089 5.953146 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935820 4.793014 0.000000 39 H 3.063015 4.609916 2.380269 0.000000 40 H 4.976346 6.180872 5.966166 4.938722 0.000000 41 H 4.437155 6.202115 4.704954 2.493162 4.286208 42 H 6.206787 6.988929 4.556950 5.337476 4.234665 43 H 6.830252 5.665620 6.565835 8.234528 9.341556 44 H 7.102224 8.264602 3.738051 4.568018 6.585544 45 H 7.990459 6.771028 7.381299 9.192133 11.158465 46 H 5.410904 4.801477 4.454221 5.926759 9.462297 47 H 9.691129 8.522479 8.767273 10.625002 13.251748 48 H 7.718601 7.074483 6.512889 7.983334 11.879013 41 42 43 44 45 41 H 0.000000 42 H 6.127766 0.000000 43 H 10.392975 7.469424 0.000000 44 H 5.467082 4.156406 9.292240 0.000000 45 H 11.550014 9.156970 2.243607 10.206058 0.000000 46 H 8.379826 8.124987 4.776835 7.802336 4.282164 47 H 13.082070 11.137128 4.688177 11.499409 2.448148 48 H 10.403714 10.326820 6.323737 9.446185 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901104 0.0620181 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3308415101 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2910260359 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1655. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2228 2075. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1469. Iteration 1 A^-1*A deviation from orthogonality is 3.96D-15 for 1457 486. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000595 -0.000003122 -0.000001974 2 9 0.000000458 -0.000003378 -0.000000709 3 9 0.000000017 0.000000042 -0.000000598 4 8 -0.000000290 0.000001625 0.000000566 5 7 -0.000000612 -0.000002193 0.000002751 6 7 0.000000305 0.000000110 -0.000001313 7 7 -0.000000829 0.000000124 0.000004344 8 7 -0.000000873 -0.000001943 0.000004795 9 7 -0.000000449 0.000004669 0.000000409 10 6 -0.000000082 -0.000000374 0.000000203 11 6 0.000000486 -0.000000624 -0.000001878 12 6 -0.000000140 -0.000001953 0.000001291 13 6 0.000000148 -0.000000169 -0.000000070 14 6 0.000000569 0.000001079 -0.000002987 15 6 0.000000483 -0.000001096 -0.000001807 16 6 0.000000327 -0.000001569 -0.000000723 17 6 -0.000000129 0.000001419 0.000000145 18 6 0.000000487 -0.000000515 -0.000001304 19 6 -0.000000055 -0.000001695 -0.000000935 20 6 -0.000000135 0.000001515 0.000000024 21 6 -0.000000229 -0.000002769 0.000003728 22 6 0.000000493 -0.000002652 -0.000001773 23 6 0.000000335 -0.000000054 -0.000000103 24 6 -0.000000039 0.000000435 -0.000001099 25 6 -0.000001288 -0.000000607 0.000004951 26 6 0.000000239 -0.000000193 -0.000001139 27 6 -0.000000068 0.000002293 -0.000000355 28 6 0.000000101 0.000000887 -0.000000885 29 6 -0.000000069 0.000003438 -0.000000147 30 6 -0.000000123 0.000002604 -0.000000126 31 6 -0.000000209 0.000004047 0.000000026 32 1 0.000000612 -0.000001839 -0.000002315 33 1 -0.000000241 -0.000001632 0.000001606 34 1 0.000000037 -0.000003163 0.000000813 35 1 0.000000394 0.000002201 -0.000002589 36 1 0.000000559 0.000001316 -0.000003219 37 1 0.000000910 0.000000697 -0.000004437 38 1 -0.000000444 0.000001405 0.000001876 39 1 -0.000000262 0.000002611 0.000000446 40 1 0.000000485 -0.000002875 -0.000001008 41 1 -0.000000244 0.000002787 0.000000252 42 1 -0.000000468 -0.000004248 0.000003160 43 1 0.000000581 -0.000003428 -0.000001675 44 1 -0.000001385 0.000000436 0.000006265 45 1 0.000000382 -0.000001678 -0.000001248 46 1 -0.000000101 0.000002873 -0.000000574 47 1 0.000000100 0.000000301 -0.000000733 48 1 -0.000000339 0.000004857 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006265 RMS 0.000001821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000301 RMS 0.000000070 Search for a local minimum. Step number 232 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 232 DE= 4.09D-12 DEPred=-2.07D-11 R=-1.98D-01 Trust test=-1.98D-01 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-6.30965238D-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: 0.48533 0.51467 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002217 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 -0.00000 0.00000 3.29415 R2 3.23189 -0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 -0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 -0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 -0.00000 0.00000 2.65791 R6 1.83609 -0.00000 -0.00000 0.00000 -0.00000 1.83609 R7 2.55154 0.00000 0.00000 -0.00000 0.00000 2.55154 R8 2.73099 0.00000 0.00000 -0.00000 0.00000 2.73099 R9 2.53000 -0.00000 -0.00000 0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 -0.00000 0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 -0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 -0.00000 -0.00000 0.00000 -0.00000 2.49499 R13 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3.13968 0.00000 0.00000 -0.00000 0.00000 3.13968 D98 -0.00090 0.00000 0.00000 -0.00000 0.00000 -0.00090 D99 -0.00204 0.00000 0.00000 -0.00000 0.00000 -0.00204 D100 3.14057 -0.00000 0.00000 -0.00000 0.00000 3.14057 D101 -3.13968 -0.00000 0.00000 0.00000 0.00000 -3.13968 D102 0.00713 0.00000 0.00000 0.00000 0.00000 0.00713 D103 0.00222 -0.00000 0.00000 0.00000 0.00000 0.00222 D104 -3.13416 0.00000 0.00000 0.00000 0.00000 -3.13416 D105 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D106 0.00050 0.00000 -0.00000 0.00000 -0.00000 0.00050 D107 -0.00138 -0.00000 -0.00000 -0.00000 -0.00000 -0.00138 D108 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D109 -0.00166 0.00000 -0.00000 -0.00000 -0.00000 -0.00167 D110 -3.14043 0.00000 0.00000 -0.00000 0.00000 -3.14043 D111 3.13478 0.00000 -0.00000 -0.00000 -0.00000 3.13478 D112 -0.00398 -0.00000 -0.00000 -0.00000 -0.00000 -0.00398 D113 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D114 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D115 3.13999 -0.00000 -0.00000 -0.00000 -0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13903 -0.00000 -0.00000 -0.00000 -0.00000 3.13903 D120 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 -0.00000 0.00000 0.00057 D122 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 -0.00000 0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.702183D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747129 -1.563772 2.599351 2 9 0 -3.557640 -0.956619 1.729432 3 9 0 -6.923131 -0.957276 -1.513399 4 8 0 -0.782904 0.324088 -1.209763 5 7 0 -2.191444 1.985875 0.816342 6 7 0 1.565467 -1.040962 0.233169 7 7 0 -1.983728 2.729471 -0.291363 8 7 0 -3.807502 3.454272 0.812062 9 7 0 8.668233 0.759159 -1.745505 10 6 0 -1.504158 -0.181154 -0.113050 11 6 0 -0.862871 -1.542496 0.272656 12 6 0 -1.381599 0.814055 1.060322 13 6 0 -2.968662 -0.393864 -0.487143 14 6 0 -0.774669 -2.470212 -0.935766 15 6 0 0.493708 -1.360424 0.886710 16 6 0 -3.929640 -0.773781 0.442632 17 6 0 -3.407236 -0.212309 -1.795936 18 6 0 2.658687 -0.932242 1.061398 19 6 0 -5.260512 -0.969854 0.133252 20 6 0 -4.733913 -0.398503 -2.159670 21 6 0 -3.287264 2.421192 1.450465 22 6 0 2.399402 -1.179312 2.382290 23 6 0 -5.637026 -0.774496 -1.183372 24 6 0 3.956221 -0.572928 0.480104 25 6 0 -2.977919 3.597058 -0.246079 26 6 0 5.120890 -0.526509 1.254031 27 6 0 4.038277 -0.268058 -0.882542 28 6 0 6.333162 -0.183581 0.688085 29 6 0 5.245832 0.075484 -1.460238 30 6 0 6.401976 0.119880 -0.675901 31 6 0 7.652163 0.472722 -1.265721 32 1 0 -1.515927 -1.984387 1.025796 33 1 0 -0.339406 1.116156 1.146256 34 1 0 -1.705983 0.376729 1.999346 35 1 0 -0.102077 -2.047188 -1.677545 36 1 0 -1.756506 -2.606815 -1.385837 37 1 0 -0.393719 -3.443804 -0.632927 38 1 0 -1.027710 1.260000 -1.300214 39 1 0 -2.679610 0.076296 -2.539472 40 1 0 -5.971672 -1.260268 0.890820 41 1 0 -5.066801 -0.256788 -3.176835 42 1 0 -3.654539 1.967363 2.355628 43 1 0 3.074139 -1.158214 3.220545 44 1 0 -3.100054 4.356494 -1.000011 45 1 0 5.085386 -0.764357 2.307546 46 1 0 3.139035 -0.303963 -1.478835 47 1 0 7.227477 -0.151372 1.293088 48 1 0 5.300235 0.310033 -2.513421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433557 0.000000 3 F 8.724416 4.673594 0.000000 4 O 4.518225 4.240075 6.279848 0.000000 5 N 4.941085 3.370237 6.039759 2.975000 0.000000 6 N 2.557699 5.337803 8.666822 3.075753 4.859651 7 N 5.851986 4.488660 6.283564 2.841004 1.350219 8 N 7.008554 4.512201 5.880194 4.799377 2.183541 9 N 9.328327 12.825407 15.687278 9.476302 11.224994 10 C 3.786429 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118850 6.345016 2.384973 3.809212 12 C 3.543184 2.884120 6.361622 2.398289 1.445177 13 C 4.970134 2.361524 4.124132 2.411467 2.822463 14 C 3.954055 4.139948 6.358162 2.807714 4.993380 15 C 1.743189 4.157723 7.805931 2.976998 4.291004 16 C 5.210344 1.351913 3.580603 3.719902 3.282786 17 C 6.197075 3.606222 3.605042 2.741977 3.624108 18 C 2.533413 6.252167 9.921767 4.310578 5.665619 19 C 6.521206 2.334039 2.340068 4.850459 4.315336 20 C 7.351731 4.101246 2.350015 4.127340 4.583235 21 C 5.785862 3.400079 5.780836 4.212657 1.338818 22 C 1.710243 5.996847 10.106202 5.028929 5.791932 23 C 7.462532 3.583495 1.340296 4.976956 4.846704 24 C 3.971303 7.626674 11.067162 5.110733 6.667407 25 C 6.971844 4.997469 6.157333 4.056983 2.084033 26 C 4.692077 8.702177 12.365382 6.453571 7.744280 27 C 4.963275 8.061915 11.001158 4.868418 6.839287 28 C 6.063137 9.975468 13.460106 7.382273 8.797267 29 C 6.277400 9.420210 12.212824 6.039055 8.009087 30 C 6.748278 10.302351 13.394781 7.207580 8.919395 31 C 8.171021 11.690750 14.647370 8.436562 10.174538 32 H 2.788263 2.391652 6.061380 3.296075 4.032763 33 H 3.236365 3.872147 7.397184 2.524854 2.072510 34 H 3.184856 2.297674 6.429432 3.339645 2.055364 35 H 4.387104 4.973706 6.909532 2.511035 5.181750 36 H 4.820565 3.958804 5.425059 3.093395 5.111904 37 H 3.909433 4.666607 7.042108 3.831608 5.900306 38 H 5.131310 4.526886 6.302203 0.971618 2.522098 39 H 6.390607 4.478994 4.486488 2.329597 3.891823 40 H 6.939270 2.573523 2.603335 5.817727 4.983283 41 H 8.299054 5.180616 2.589144 4.749585 5.407649 42 H 5.648274 2.991853 5.848639 4.864016 2.123768 43 H 2.442404 6.800335 11.063273 6.058187 6.587249 44 H 7.925009 5.990694 6.566250 4.655478 3.121625 45 H 4.420937 8.664472 12.603227 6.927698 7.920841 46 H 4.892845 7.454153 10.083413 3.981011 6.239007 47 H 6.759890 10.823935 14.448722 8.405744 9.670118 48 H 7.098053 9.902937 12.329510 6.221278 8.367857 6 7 8 9 10 6 N 0.000000 7 N 5.204621 0.000000 8 N 7.029298 2.251451 0.000000 9 N 7.589788 10.929819 13.017248 0.000000 10 C 3.206514 2.955253 4.401993 10.345368 0.000000 11 C 2.479903 4.452430 5.824903 10.010622 1.553470 12 C 3.579171 2.420420 3.594076 10.434309 1.543458 13 C 4.636368 3.280799 4.147256 11.761389 1.526422 14 C 2.980839 5.377154 6.881315 10.012639 2.539450 15 C 1.295314 4.924712 6.456569 8.845567 2.526196 16 C 5.505584 4.074076 4.245919 12.878053 2.557919 17 C 5.434307 3.597802 4.517265 12.114588 2.540626 18 C 1.375832 6.065486 7.817626 6.845012 4.390073 19 C 6.827080 4.960103 4.705838 14.160832 3.846155 20 C 6.769092 4.564899 4.953110 13.458426 3.829779 21 C 6.084185 2.197318 1.321159 12.486412 3.520831 22 C 2.309396 6.452816 7.903251 7.752071 4.739285 23 C 7.345304 5.140044 5.021095 14.398213 4.310249 24 C 2.448620 6.839882 8.752367 5.378741 5.506456 25 C 6.510242 1.320293 1.352130 12.080349 4.057653 26 C 3.734683 7.966508 9.785608 4.820146 6.773436 27 C 2.820812 6.752719 8.847805 4.820413 5.596271 28 C 4.865488 8.866558 10.774155 3.501954 7.878160 29 C 4.202281 7.789509 9.926852 3.501660 6.887898 30 C 5.056262 8.790783 10.842769 2.586243 7.931859 31 C 6.448704 9.944480 12.022094 1.159586 9.251725 32 H 3.318629 4.916727 5.905591 10.905241 2.132782 33 H 3.019176 2.715387 4.195969 9.467169 2.150700 34 H 3.978896 3.295434 3.911176 11.036056 2.194125 35 H 2.728373 5.317761 7.084800 9.208613 2.809904 36 H 4.013549 5.452105 6.765657 10.960581 2.750908 37 H 3.219034 6.383895 7.831051 10.050956 3.485432 38 H 3.790811 2.022646 4.123564 9.719076 1.926988 39 H 5.191963 3.546488 4.890362 11.396062 2.708411 40 H 7.568953 5.763616 5.188133 15.011833 4.704352 41 H 7.498668 5.171946 5.591878 13.846733 4.699460 42 H 6.387747 3.221642 2.148695 13.043381 3.915947 43 H 3.348770 7.282143 8.627444 7.722168 5.747026 44 H 7.240189 2.096561 2.144317 12.328388 4.891199 45 H 4.095044 8.302622 9.955740 5.620065 7.044253 46 H 2.439312 6.070792 8.223558 5.636788 4.841455 47 H 5.828650 9.780391 11.619071 3.483949 8.844182 48 H 4.828814 7.990453 10.192936 3.483507 7.232068 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053865 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166210 3.065171 1.390071 3.838189 4.484123 17 C 3.538681 3.648950 1.392209 3.573294 4.871562 18 C 3.660040 4.401530 5.861304 4.259337 2.213818 19 C 4.436958 4.368954 2.443201 4.849398 5.816468 20 C 4.712737 4.803816 2.431764 4.633091 6.126479 21 C 4.793301 2.523224 3.432254 5.994420 5.377192 22 C 3.901908 4.474045 6.137319 4.769764 2.429245 23 C 5.049990 5.066194 2.783843 5.155509 6.497265 24 C 4.920035 5.545511 6.994400 5.290151 3.574140 25 C 5.581893 3.464106 3.998206 6.491667 6.157275 26 C 6.148229 6.642063 8.275876 6.582614 4.716052 27 C 5.194220 5.858390 7.019213 5.293087 4.109438 28 C 7.334993 7.787899 9.378129 7.641128 5.960171 29 C 6.552636 7.128923 8.285234 6.557596 5.491145 30 C 7.512740 8.005023 9.386609 7.634157 6.288139 31 C 8.884454 9.334658 10.684525 8.932034 7.696549 32 H 1.090399 2.801877 2.632335 2.152491 2.108865 33 H 2.847038 1.088493 3.444001 4.169689 2.625813 34 H 2.715828 1.085470 2.893234 4.193722 3.015676 35 H 2.153325 4.161707 3.516795 1.086999 2.720664 36 H 2.163783 4.222155 2.678455 1.088682 3.432408 37 H 2.157582 4.687469 3.994211 1.088447 2.727140 38 H 3.217930 2.428216 2.676498 3.756506 3.736840 39 H 3.718749 3.897132 2.125242 3.561654 4.885984 40 H 5.153797 5.039873 3.415774 5.639966 6.466157 41 H 5.587939 5.716722 3.414003 5.323911 6.974931 42 H 4.944825 2.859055 3.758612 6.230490 5.517232 43 H 4.933333 5.330104 7.130682 5.814601 3.485154 44 H 6.436050 4.443752 4.779769 7.212174 7.011276 45 H 6.334669 6.772654 8.533184 6.911531 4.843302 46 H 4.540588 5.304094 6.188336 4.506067 3.702657 47 H 8.272257 8.666165 10.353225 8.624335 6.853510 48 H 7.012701 7.594247 8.542595 6.864636 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619217 6.743744 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081503 2.420999 0.000000 21 C 3.411192 4.181966 6.837487 4.138593 4.803805 22 C 6.632006 7.218705 1.368586 7.986009 8.492540 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888507 7.715627 1.466494 9.231794 9.083901 25 C 4.525961 4.134929 7.348155 5.119649 4.765485 26 C 9.090192 9.062558 2.502832 10.451135 10.430095 27 C 8.093178 7.501537 2.474532 9.380396 8.865629 28 C 10.282689 10.052191 3.768504 11.633544 11.429613 29 C 9.409115 8.664358 3.750663 10.677790 10.015446 30 C 10.430342 9.878536 4.258800 11.741205 11.246258 31 C 11.773291 11.093273 5.685438 13.068104 12.448817 32 H 2.762545 3.831381 4.305309 3.980933 4.797672 33 H 4.117855 4.453413 3.632038 5.440120 5.703948 34 H 2.948166 4.200642 4.652257 4.234416 5.202572 35 H 4.557077 3.782178 4.045582 5.572171 4.940092 36 H 3.380210 2.937132 5.318560 4.155157 3.786873 37 H 4.559450 4.569074 4.300681 5.512997 5.517435 38 H 3.949047 2.841756 4.896188 4.994366 4.150330 39 H 3.343374 1.079620 6.517732 3.859914 2.142392 40 H 2.146494 3.859172 8.638275 1.078888 3.402966 41 H 3.828962 2.159402 8.837535 3.391557 1.079593 42 H 3.353969 4.695488 7.066794 4.018128 5.210593 43 H 7.544369 8.250336 2.210335 8.890066 9.512599 44 H 5.393436 4.647775 8.085990 5.858485 5.159873 45 H 9.205905 9.448171 2.733119 10.573901 10.793910 46 H 7.340227 6.554587 2.660498 8.578731 7.902897 47 H 11.206780 11.074425 4.640827 12.568413 12.452207 48 H 9.752102 8.752581 4.615231 10.962316 10.065351 21 22 23 24 25 21 C 0.000000 22 C 6.794858 0.000000 23 C 4.761397 8.801250 0.000000 24 C 7.897748 2.531738 9.738489 0.000000 25 C 2.087250 7.657520 5.201908 8.123941 0.000000 26 C 8.912047 3.017551 11.033367 1.399133 9.211126 27 C 8.144846 3.765026 9.693217 1.398743 8.035621 28 C 9.995932 4.397303 12.130002 2.417581 10.092677 29 C 9.316021 4.943855 10.919511 2.418359 9.028053 30 C 10.183263 5.202022 12.082840 2.792499 10.012889 31 C 11.438761 6.605202 13.347842 4.219156 11.126536 32 H 4.767295 4.221140 4.829877 5.677535 5.908267 33 H 3.238136 3.781273 6.088227 4.663601 3.880106 34 H 2.642262 4.407051 5.187303 5.938897 4.126775 35 H 6.316351 4.846944 5.700844 4.826870 6.494388 36 H 5.972326 5.788620 4.296140 6.344579 6.424868 37 H 6.863767 4.692652 5.909354 5.329422 7.510092 38 H 3.744353 5.590722 5.039705 5.600778 3.221235 39 H 4.667695 7.183081 3.362910 7.319398 4.212410 40 H 4.590468 8.503288 2.156440 9.960129 5.817964 41 H 5.634734 9.354096 2.137071 9.741051 5.273033 42 H 1.077113 6.822938 4.896179 8.239802 3.143660 43 H 7.510844 1.076284 9.768630 2.937797 8.441416 44 H 3.128142 8.504653 5.726858 8.733897 1.077067 45 H 8.999087 2.718875 11.276379 2.156665 9.516293 46 H 7.569979 4.027602 8.793631 2.139527 7.358993 47 H 10.826016 5.055030 13.115509 3.397024 10.980431 48 H 9.690951 5.882259 11.071085 3.398115 9.190931 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798885 6.118556 8.060097 7.492985 8.367611 33 H 5.703052 5.019579 6.813399 6.250735 7.054010 34 H 6.926581 6.458912 8.164631 7.770920 8.541775 35 H 6.179481 4.576010 7.105036 5.757872 6.928361 36 H 7.654747 6.269178 8.695743 7.498866 8.631322 37 H 6.517832 5.458045 7.591117 6.698833 7.673537 38 H 6.893552 5.307884 7.760135 6.386392 7.542538 39 H 8.694932 6.927770 9.576781 7.998586 9.270923 40 H 11.122736 10.214126 12.353513 11.538808 12.548569 41 H 11.112802 9.389693 12.037530 10.459804 11.744335 42 H 9.189182 8.640733 10.351881 9.866947 10.664749 43 H 2.907820 4.307814 4.240813 5.305468 5.281129 44 H 9.823866 8.506235 10.604127 9.391094 10.408771 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372384 3.318446 0.000000 34 H 9.911850 2.561014 1.772582 0.000000 35 H 8.163809 3.051389 4.246991 4.686942 0.000000 36 H 9.900557 2.502253 4.720188 4.512599 1.770709 37 H 8.970831 2.478026 4.895067 4.821553 1.768282 38 H 8.715572 4.021781 2.545518 3.482430 3.454949 39 H 10.417540 4.279219 4.488034 4.651783 3.449026 40 H 13.901899 4.516218 6.118420 4.701563 6.455067 41 H 12.882414 5.766750 6.551515 6.203974 5.486519 42 H 11.966187 4.685984 3.630047 2.540458 6.708435 43 H 6.613988 5.154434 4.596491 5.166908 5.905076 44 H 11.435229 6.842523 4.767329 5.174757 7.103102 45 H 4.570224 6.834376 5.857755 6.893457 6.666062 46 H 4.584428 5.546682 4.583382 6.002940 3.685530 47 H 2.667837 8.937478 7.673715 8.976881 8.132721 48 H 2.667356 8.015641 6.771161 8.334063 5.953164 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935826 4.793015 0.000000 39 H 3.063018 4.609916 2.380271 0.000000 40 H 4.976342 6.180873 5.966166 4.938723 0.000000 41 H 4.437156 6.202116 4.704956 2.493162 4.286208 42 H 6.206786 6.988930 4.556948 5.337473 4.234663 43 H 6.830251 5.665616 6.565834 8.234528 9.341559 44 H 7.102228 8.264602 3.738048 4.568019 6.585549 45 H 7.990445 6.770997 7.381320 9.192140 11.158475 46 H 5.410924 4.801512 4.454172 5.926735 9.462281 47 H 9.691119 8.522457 8.767285 10.625005 13.251755 48 H 7.718617 7.074508 6.512849 7.983310 11.878998 41 42 43 44 45 41 H 0.000000 42 H 6.127762 0.000000 43 H 10.392976 7.469433 0.000000 44 H 5.467085 4.156406 9.292242 0.000000 45 H 11.550020 9.157014 2.243614 10.206100 0.000000 46 H 8.379808 8.124942 4.776833 7.802266 4.282164 47 H 13.082071 11.137159 4.688181 11.499437 2.448148 48 H 10.403694 10.326779 6.323735 9.446116 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901100 0.0620182 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3310988784 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2912834018 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1895. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3633 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1895. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2882 1145. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000648 -0.000003255 -0.000002019 2 9 0.000000385 -0.000003312 -0.000000867 3 9 0.000000102 0.000000044 -0.000000531 4 8 -0.000000223 0.000001384 0.000000632 5 7 -0.000000615 -0.000001679 0.000003032 6 7 0.000000251 0.000000121 -0.000001402 7 7 -0.000000781 -0.000000174 0.000003881 8 7 -0.000000937 -0.000002250 0.000005169 9 7 -0.000000390 0.000004776 0.000000372 10 6 0.000000022 -0.000000281 -0.000000002 11 6 0.000000438 -0.000000631 -0.000001848 12 6 -0.000000150 -0.000001828 0.000001347 13 6 0.000000009 -0.000000201 -0.000000131 14 6 0.000000592 0.000001021 -0.000003093 15 6 0.000000470 -0.000001037 -0.000001728 16 6 0.000000262 -0.000001714 -0.000000499 17 6 -0.000000125 0.000001420 0.000000148 18 6 0.000000301 -0.000000668 -0.000001356 19 6 0.000000280 -0.000001679 -0.000000664 20 6 -0.000000079 0.000001535 0.000000008 21 6 -0.000000601 -0.000002852 0.000003643 22 6 0.000000509 -0.000002508 -0.000001612 23 6 0.000000064 -0.000000028 -0.000000430 24 6 0.000000227 0.000000485 -0.000000979 25 6 -0.000001040 -0.000000515 0.000005144 26 6 0.000000236 -0.000000222 -0.000001000 27 6 -0.000000015 0.000002316 -0.000000618 28 6 0.000000065 0.000000877 -0.000000670 29 6 -0.000000159 0.000003416 -0.000000222 30 6 -0.000000109 0.000002721 -0.000000327 31 6 -0.000000319 0.000003834 0.000000110 32 1 0.000000622 -0.000001801 -0.000002373 33 1 -0.000000235 -0.000001627 0.000001646 34 1 0.000000041 -0.000003153 0.000000783 35 1 0.000000401 0.000002197 -0.000002580 36 1 0.000000591 0.000001341 -0.000003182 37 1 0.000000891 0.000000729 -0.000004419 38 1 -0.000000502 0.000001428 0.000001904 39 1 -0.000000276 0.000002615 0.000000475 40 1 0.000000401 -0.000002888 -0.000001015 41 1 -0.000000239 0.000002787 0.000000241 42 1 -0.000000359 -0.000004160 0.000003033 43 1 0.000000590 -0.000003423 -0.000001682 44 1 -0.000001354 0.000000459 0.000006194 45 1 0.000000391 -0.000001625 -0.000001349 46 1 -0.000000075 0.000002842 -0.000000548 47 1 0.000000136 0.000000330 -0.000000702 48 1 -0.000000339 0.000004830 0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006194 RMS 0.000001817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000018 Search for a local minimum. Step number 233 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= -2.64D-11 DEPred=-1.70D-11 R= 1.55D+00 Trust test= 1.55D+00 RLast= 7.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-5.28870793D-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= 1.41320464D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002039 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 -0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 -0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 -0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 -0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 -0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 -0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 -0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 0.00000 0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 -0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 -0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 -0.00000 0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 0.00000 0.00000 0.00000 0.00000 2.64378 R48 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 -0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 0.00000 0.00000 0.00000 0.00000 1.56033 A2 1.86440 -0.00000 0.00000 -0.00000 -0.00000 1.86440 A3 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A4 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A5 2.26836 -0.00000 0.00000 -0.00000 -0.00000 2.26836 A6 1.95327 -0.00000 0.00000 -0.00000 -0.00000 1.95327 A7 1.79047 -0.00000 0.00000 -0.00000 -0.00000 1.79047 A8 1.79172 0.00000 0.00000 -0.00000 -0.00000 1.79172 A9 1.87203 0.00000 0.00000 -0.00000 -0.00000 1.87203 A10 1.89699 0.00000 0.00000 0.00000 0.00000 1.89699 A11 1.92939 -0.00000 0.00000 0.00000 0.00000 1.92939 A12 1.92145 -0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91219 0.00000 0.00000 -0.00000 -0.00000 1.91219 A14 1.93088 0.00000 0.00000 -0.00000 -0.00000 1.93088 A15 1.93906 0.00000 0.00000 -0.00000 -0.00000 1.93906 A16 1.94826 -0.00000 0.00000 0.00000 0.00000 1.94826 A17 1.85396 -0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92373 0.00000 0.00000 0.00000 0.00000 1.92373 A19 1.91261 -0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.88394 0.00000 0.00000 -0.00000 -0.00000 1.88394 A21 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A22 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A23 1.88101 -0.00000 0.00000 -0.00000 -0.00000 1.88101 A24 1.89125 -0.00000 0.00000 0.00000 0.00000 1.89125 A25 1.95427 -0.00000 0.00000 -0.00000 -0.00000 1.95427 A26 1.90673 0.00000 0.00000 -0.00000 -0.00000 1.90673 A27 2.13819 -0.00000 0.00000 0.00000 0.00000 2.13819 A28 2.11118 -0.00000 0.00000 -0.00000 -0.00000 2.11118 A29 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 A30 1.91725 -0.00000 0.00000 0.00000 0.00000 1.91725 A31 1.93000 -0.00000 0.00000 -0.00000 -0.00000 1.93000 A32 1.92164 -0.00000 0.00000 -0.00000 -0.00000 1.92164 A33 1.90154 0.00000 0.00000 0.00000 0.00000 1.90154 A34 1.89801 0.00000 0.00000 0.00000 0.00000 1.89801 A35 1.89487 0.00000 0.00000 0.00000 0.00000 1.89487 A36 1.98688 0.00000 0.00000 0.00000 0.00000 1.98688 A37 2.11701 -0.00000 0.00000 -0.00000 -0.00000 2.11701 A38 2.17928 -0.00000 0.00000 0.00000 0.00000 2.17928 A39 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A40 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 A41 2.15969 -0.00000 0.00000 -0.00000 -0.00000 2.15969 A42 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A43 2.06007 -0.00000 0.00000 -0.00000 -0.00000 2.06007 A44 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A45 2.00006 0.00000 0.00000 -0.00000 -0.00000 2.00006 A46 2.07577 0.00000 0.00000 0.00000 0.00000 2.07577 A47 2.20735 -0.00000 0.00000 -0.00000 -0.00000 2.20735 A48 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 A49 2.11342 0.00000 0.00000 0.00000 0.00000 2.11342 A50 2.12580 -0.00000 0.00000 -0.00000 -0.00000 2.12580 A51 2.06677 -0.00000 0.00000 -0.00000 -0.00000 2.06677 A52 2.12228 0.00000 0.00000 -0.00000 -0.00000 2.12228 A53 2.09413 -0.00000 0.00000 0.00000 0.00000 2.09413 A54 1.92590 0.00000 0.00000 -0.00000 -0.00000 1.92590 A55 2.14138 -0.00000 0.00000 -0.00000 -0.00000 2.14138 A56 2.21589 -0.00000 0.00000 0.00000 0.00000 2.21589 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10740 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09308 A78 2.08984 0.00000 0.00000 -0.00000 -0.00000 2.08984 A79 2.10072 -0.00000 0.00000 -0.00000 -0.00000 2.10072 A80 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A81 2.09381 0.00000 0.00000 -0.00000 -0.00000 2.09381 A82 2.09419 -0.00000 0.00000 -0.00000 -0.00000 2.09419 A83 2.09518 0.00000 0.00000 0.00000 0.00000 2.09518 A84 3.14188 -0.00000 0.00000 0.00000 0.00000 3.14188 A85 3.14202 0.00000 0.00000 -0.00000 -0.00000 3.14202 D1 0.00568 0.00000 0.00000 0.00000 0.00000 0.00568 D2 -3.13061 0.00000 0.00000 0.00000 0.00000 -3.13061 D3 -0.00497 -0.00000 0.00000 -0.00000 -0.00000 -0.00497 D4 3.13808 -0.00000 0.00000 0.00000 0.00000 3.13808 D5 -2.89022 0.00000 0.00000 -0.00000 -0.00000 -2.89022 D6 -0.81325 -0.00000 0.00000 -0.00000 -0.00000 -0.81325 D7 1.30911 -0.00000 0.00000 -0.00000 -0.00000 1.30911 D8 3.02681 0.00000 0.00000 -0.00000 -0.00000 3.02681 D9 0.01442 0.00000 0.00000 0.00000 0.00000 0.01442 D10 -1.01124 -0.00000 0.00000 0.00000 0.00000 -1.01124 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0.00000 0.00000 0.00000 0.00000 -0.00116 D121 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.924937D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563774 2.599344 2 9 0 -3.557639 -0.956627 1.729429 3 9 0 -6.923133 -0.957273 -1.513398 4 8 0 -0.782906 0.324094 -1.209763 5 7 0 -2.191446 1.985873 0.816350 6 7 0 1.565467 -1.040961 0.233163 7 7 0 -1.983733 2.729473 -0.291353 8 7 0 -3.807506 3.454268 0.812077 9 7 0 8.668241 0.759147 -1.745502 10 6 0 -1.504159 -0.181152 -0.113052 11 6 0 -0.862871 -1.542495 0.272649 12 6 0 -1.381600 0.814053 1.060324 13 6 0 -2.968663 -0.393861 -0.487144 14 6 0 -0.774668 -2.470206 -0.935777 15 6 0 0.493709 -1.360424 0.886704 16 6 0 -3.929640 -0.773784 0.442630 17 6 0 -3.407239 -0.212301 -1.795935 18 6 0 2.658687 -0.932241 1.061394 19 6 0 -5.260512 -0.969856 0.133251 20 6 0 -4.733916 -0.398495 -2.159669 21 6 0 -3.287266 2.421186 1.450475 22 6 0 2.399401 -1.179312 2.382285 23 6 0 -5.637028 -0.774493 -1.183371 24 6 0 3.956222 -0.572928 0.480101 25 6 0 -2.977925 3.597058 -0.246064 26 6 0 5.120883 -0.526473 1.254039 27 6 0 4.038288 -0.268096 -0.882552 28 6 0 6.333157 -0.183548 0.688094 29 6 0 5.245844 0.075442 -1.460247 30 6 0 6.401981 0.119874 -0.675900 31 6 0 7.652170 0.472712 -1.265718 32 1 0 -1.515926 -1.984390 1.025787 33 1 0 -0.339407 1.116155 1.146258 34 1 0 -1.705982 0.376723 1.999347 35 1 0 -0.102075 -2.047179 -1.677554 36 1 0 -1.756504 -2.606806 -1.385849 37 1 0 -0.393718 -3.443799 -0.632941 38 1 0 -1.027713 1.260006 -1.300210 39 1 0 -2.679614 0.076308 -2.539471 40 1 0 -5.971671 -1.260274 0.890819 41 1 0 -5.066805 -0.256776 -3.176833 42 1 0 -3.654539 1.967354 2.355637 43 1 0 3.074137 -1.158217 3.220541 44 1 0 -3.100062 4.356497 -0.999994 45 1 0 5.085372 -0.764288 2.307561 46 1 0 3.139053 -0.304028 -1.478853 47 1 0 7.227466 -0.151310 1.293105 48 1 0 5.300255 0.309961 -2.513437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433553 0.000000 3 F 8.724414 4.673594 0.000000 4 O 4.518224 4.240076 6.279848 0.000000 5 N 4.941081 3.370237 6.039759 2.975001 0.000000 6 N 2.557699 5.337803 8.666823 3.075755 4.859654 7 N 5.851982 4.488660 6.283563 2.841005 1.350219 8 N 7.008549 4.512201 5.880192 4.799378 2.183541 9 N 9.328327 12.825411 15.687286 9.476311 11.225006 10 C 3.786427 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118850 6.345016 2.384973 3.809213 12 C 3.543180 2.884121 6.361622 2.398289 1.445177 13 C 4.970131 2.361524 4.124132 2.411467 2.822463 14 C 3.954057 4.139949 6.358163 2.807713 4.993381 15 C 1.743189 4.157722 7.805931 2.976999 4.291004 16 C 5.210341 1.351913 3.580603 3.719902 3.282786 17 C 6.197073 3.606222 3.605042 2.741977 3.624107 18 C 2.533413 6.252166 9.921767 4.310580 5.665619 19 C 6.521203 2.334039 2.340068 4.850459 4.315336 20 C 7.351729 4.101246 2.350015 4.127340 4.583235 21 C 5.785857 3.400079 5.780836 4.212657 1.338818 22 C 1.710243 5.996843 10.106201 5.028928 5.791928 23 C 7.462529 3.583495 1.340296 4.976956 4.846704 24 C 3.971304 7.626674 11.067165 5.110737 6.667410 25 C 6.971840 4.997468 6.157332 4.056984 2.084032 26 C 4.692076 8.702171 12.365380 6.453566 7.744264 27 C 4.963277 8.061924 11.001167 4.868436 6.839315 28 C 6.063136 9.975464 13.460106 7.382271 8.797255 29 C 6.277401 9.420219 12.212835 6.039073 8.009116 30 C 6.748278 10.302354 13.394787 7.207588 8.919404 31 C 8.171021 11.690754 14.647377 8.436570 10.174549 32 H 2.788263 2.391652 6.061379 3.296074 4.032763 33 H 3.236361 3.872148 7.397184 2.524854 2.072510 34 H 3.184851 2.297675 6.429432 3.339645 2.055364 35 H 4.387104 4.973707 6.909536 2.511035 5.181751 36 H 4.820566 3.958805 5.425060 3.093392 5.111903 37 H 3.909437 4.666607 7.042108 3.831607 5.900306 38 H 5.131308 4.526887 6.302202 0.971618 2.522099 39 H 6.390606 4.478994 4.486488 2.329597 3.891822 40 H 6.939267 2.573523 2.603334 5.817728 4.983284 41 H 8.299053 5.180616 2.589144 4.749586 5.407649 42 H 5.648268 2.991854 5.848639 4.864017 2.123768 43 H 2.442403 6.800331 11.063272 6.058187 6.587246 44 H 7.925005 5.990694 6.566248 4.655479 3.121625 45 H 4.420936 8.664460 12.603220 6.927686 7.920807 46 H 4.892847 7.454169 10.083427 3.981043 6.239056 47 H 6.759888 10.823927 14.448719 8.405737 9.670096 48 H 7.098054 9.902951 12.329525 6.221303 8.367900 6 7 8 9 10 6 N 0.000000 7 N 5.204624 0.000000 8 N 7.029301 2.251452 0.000000 9 N 7.589789 10.929834 13.017263 0.000000 10 C 3.206516 2.955252 4.401993 10.345374 0.000000 11 C 2.479903 4.452430 5.824903 10.010623 1.553470 12 C 3.579173 2.420419 3.594076 10.434317 1.543458 13 C 4.636369 3.280798 4.147256 11.761396 1.526422 14 C 2.980838 5.377154 6.881315 10.012637 2.539450 15 C 1.295314 4.924713 6.456568 8.845568 2.526197 16 C 5.505585 4.074075 4.245919 12.878059 2.557920 17 C 5.434310 3.597801 4.517264 12.114597 2.540626 18 C 1.375832 6.065488 7.817626 6.845012 4.390073 19 C 6.827081 4.960101 4.705837 14.160838 3.846155 20 C 6.769094 4.564897 4.953109 13.458435 3.829779 21 C 6.084187 2.197318 1.321158 12.486424 3.520831 22 C 2.309396 6.452814 7.903247 7.752071 4.739284 23 C 7.345306 5.140042 5.021094 14.398221 4.310249 24 C 2.448621 6.839888 8.752371 5.378741 5.506458 25 C 6.510246 1.320293 1.352131 12.080366 4.057653 26 C 3.734685 7.966492 9.785590 4.820146 6.773431 27 C 2.820812 6.752753 8.847838 4.820413 5.596285 28 C 4.865489 8.866548 10.774142 3.501954 7.878157 29 C 4.202282 7.789543 9.926886 3.501660 6.887911 30 C 5.056263 8.790796 10.842781 2.586243 7.931864 31 C 6.448705 9.944495 12.022108 1.159586 9.251731 32 H 3.318629 4.916727 5.905591 10.905242 2.132782 33 H 3.019179 2.715387 4.195969 9.467178 2.150701 34 H 3.978896 3.295434 3.911175 11.036061 2.194125 35 H 2.728372 5.317762 7.084801 9.208612 2.809905 36 H 4.013548 5.452103 6.765656 10.960580 2.750907 37 H 3.219033 6.383895 7.831051 10.050953 3.485432 38 H 3.790814 2.022646 4.123565 9.719088 1.926988 39 H 5.191966 3.546487 4.890361 11.396073 2.708411 40 H 7.568954 5.763616 5.188133 15.011838 4.704352 41 H 7.498670 5.171944 5.591876 13.846743 4.699460 42 H 6.387748 3.221642 2.148695 13.043390 3.915947 43 H 3.348770 7.282142 8.627440 7.722167 5.747025 44 H 7.240193 2.096561 2.144317 12.328408 4.891199 45 H 4.095046 8.302588 9.955700 5.620064 7.044241 46 H 2.439311 6.070850 8.223614 5.636787 4.841479 47 H 5.828652 9.780368 11.619044 3.483949 8.844175 48 H 4.828814 7.990506 10.192989 3.483507 7.232088 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053865 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166209 3.065172 1.390071 3.838190 4.484123 17 C 3.538681 3.648950 1.392209 3.573295 4.871563 18 C 3.660041 4.401530 5.861305 4.259337 2.213818 19 C 4.436958 4.368954 2.443201 4.849399 5.816467 20 C 4.712738 4.803816 2.431764 4.633092 6.126479 21 C 4.793301 2.523224 3.432254 5.994420 5.377191 22 C 3.901907 4.474042 6.137318 4.769765 2.429245 23 C 5.049990 5.066194 2.783843 5.155511 6.497265 24 C 4.920036 5.545513 6.994403 5.290151 3.574140 25 C 5.581893 3.464105 3.998205 6.491667 6.157275 26 C 6.148231 6.642049 8.275873 6.582622 4.716053 27 C 5.194221 5.858412 7.019225 5.293077 4.109439 28 C 7.334995 7.787890 9.378128 7.641135 5.960172 29 C 6.552637 7.128944 8.285246 6.557588 5.491146 30 C 7.512742 8.005029 9.386614 7.634156 6.288140 31 C 8.884455 9.334665 10.684532 8.932033 7.696549 32 H 1.090399 2.801877 2.632335 2.152491 2.108864 33 H 2.847038 1.088493 3.444001 4.169690 2.625814 34 H 2.715828 1.085470 2.893234 4.193722 3.015675 35 H 2.153325 4.161708 3.516798 1.086999 2.720663 36 H 2.163783 4.222155 2.678455 1.088682 3.432408 37 H 2.157582 4.687469 3.994211 1.088447 2.727141 38 H 3.217930 2.428216 2.676498 3.756505 3.736840 39 H 3.718750 3.897132 2.125242 3.561655 4.885985 40 H 5.153797 5.039873 3.415774 5.639967 6.466156 41 H 5.587939 5.716722 3.414003 5.323913 6.974932 42 H 4.944824 2.859055 3.758613 6.230490 5.517231 43 H 4.933332 5.330101 7.130681 5.814602 3.485154 44 H 6.436050 4.443752 4.779768 7.212174 7.011277 45 H 6.334671 6.772627 8.533175 6.911546 4.843303 46 H 4.540589 5.304132 6.188356 4.506048 3.702658 47 H 8.272259 8.666148 10.353220 8.624346 6.853510 48 H 7.012702 7.594278 8.542613 6.864622 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619217 6.743745 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081504 2.420999 0.000000 21 C 3.411191 4.181965 6.837486 4.138593 4.803804 22 C 6.632003 7.218705 1.368586 7.986006 8.492540 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888509 7.715630 1.466494 9.231796 9.083904 25 C 4.525961 4.134928 7.348156 5.119648 4.765483 26 C 9.090188 9.062555 2.502832 10.451131 10.430093 27 C 8.093188 7.501549 2.474533 9.380405 8.865641 28 C 10.282686 10.052191 3.768504 11.633542 11.429614 29 C 9.409125 8.664371 3.750664 10.677800 10.015459 30 C 10.430346 9.878543 4.258801 11.741209 11.246265 31 C 11.773296 11.093281 5.685438 13.068109 12.448826 32 H 2.762544 3.831381 4.305309 3.980932 4.797671 33 H 4.117855 4.453413 3.632038 5.440120 5.703948 34 H 2.948167 4.200642 4.652256 4.234416 5.202572 35 H 4.557079 3.782182 4.045581 5.572174 4.940096 36 H 3.380211 2.937132 5.318560 4.155158 3.786874 37 H 4.559449 4.569074 4.300683 5.512996 5.517436 38 H 3.949047 2.841755 4.896189 4.994365 4.150329 39 H 3.343374 1.079620 6.517734 3.859914 2.142392 40 H 2.146494 3.859172 8.638274 1.078888 3.402966 41 H 3.828963 2.159402 8.837536 3.391557 1.079594 42 H 3.353969 4.695488 7.066792 4.018128 5.210593 43 H 7.544367 8.250335 2.210335 8.890063 9.512599 44 H 5.393435 4.647773 8.085992 5.858484 5.159871 45 H 9.205894 9.448164 2.733119 10.573892 10.793904 46 H 7.340244 6.554608 2.660499 8.578747 7.902915 47 H 11.206774 11.074422 4.640828 12.568408 12.452205 48 H 9.752118 8.752601 4.615231 10.962331 10.065369 21 22 23 24 25 21 C 0.000000 22 C 6.794854 0.000000 23 C 4.761396 8.801248 0.000000 24 C 7.897751 2.531738 9.738492 0.000000 25 C 2.087250 7.657517 5.201907 8.123946 0.000000 26 C 8.912029 3.017550 11.033365 1.399133 9.211109 27 C 8.144875 3.765027 9.693228 1.398743 8.035657 28 C 9.995919 4.397302 12.130001 2.417581 10.092665 29 C 9.316050 4.943855 10.919522 2.418359 9.028090 30 C 10.183272 5.202022 12.082846 2.792499 10.012903 31 C 11.438772 6.605202 13.347849 4.219156 11.126552 32 H 4.767295 4.221140 4.829877 5.677535 5.908266 33 H 3.238136 3.781270 6.088227 4.663604 3.880106 34 H 2.642262 4.407046 5.187304 5.938897 4.126775 35 H 6.316352 4.846944 5.700847 4.826869 6.494390 36 H 5.972325 5.788621 4.296141 6.344579 6.424867 37 H 6.863767 4.692655 5.909354 5.329423 7.510092 38 H 3.744354 5.590721 5.039705 5.600783 3.221236 39 H 4.667694 7.183082 3.362910 7.319402 4.212409 40 H 4.590468 8.503286 2.156440 9.960131 5.817964 41 H 5.634733 9.354095 2.137071 9.741055 5.273031 42 H 1.077113 6.822933 4.896179 8.239803 3.143660 43 H 7.510839 1.076284 9.768628 2.937796 8.441413 44 H 3.128142 8.504651 5.726856 8.733903 1.077067 45 H 8.999050 2.718873 11.276372 2.156665 9.516255 46 H 7.570028 4.027604 8.793647 2.139527 7.359053 47 H 10.825991 5.055028 13.115506 3.397024 10.980406 48 H 9.690995 5.882260 11.071101 3.398115 9.190988 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798887 6.118555 8.060098 7.492985 8.367612 33 H 5.703036 5.019605 6.813388 6.250759 7.054017 34 H 6.926568 6.458929 8.164622 7.770936 8.541779 35 H 6.179488 4.575999 7.105042 5.757863 6.928360 36 H 7.654754 6.269170 8.695749 7.498858 8.631321 37 H 6.517846 5.458028 7.591128 6.698818 7.673535 38 H 6.893543 5.307909 7.760130 6.386417 7.542548 39 H 8.694931 6.927785 9.576782 7.998601 9.270932 40 H 11.122732 10.214134 12.353511 11.538817 12.548573 41 H 11.112802 9.389705 12.037531 10.459817 11.744343 42 H 9.189164 8.640758 10.351867 9.866972 10.664755 43 H 2.907817 4.307816 4.240811 5.305470 5.281128 44 H 9.823848 8.506273 10.604116 9.391135 10.408786 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372392 3.318447 0.000000 34 H 9.911855 2.561014 1.772582 0.000000 35 H 8.163808 3.051389 4.246990 4.686942 0.000000 36 H 9.900556 2.502253 4.720188 4.512599 1.770709 37 H 8.970829 2.478025 4.895068 4.821553 1.768282 38 H 8.715583 4.021781 2.545519 3.482430 3.454949 39 H 10.417549 4.279219 4.488034 4.651782 3.449030 40 H 13.901904 4.516217 6.118420 4.701563 6.455069 41 H 12.882423 5.766750 6.551515 6.203974 5.486522 42 H 11.966196 4.685984 3.630047 2.540457 6.708436 43 H 6.613988 5.154434 4.596488 5.166904 5.905075 44 H 11.435247 6.842523 4.767329 5.174756 7.103104 45 H 4.570224 6.834379 5.857723 6.893431 6.666075 46 H 4.584428 5.546680 4.583428 6.002971 3.685507 47 H 2.667837 8.937480 7.673695 8.976864 8.132730 48 H 2.667356 8.015640 6.771197 8.334089 5.953149 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935823 4.793014 0.000000 39 H 3.063017 4.609917 2.380270 0.000000 40 H 4.976343 6.180872 5.966167 4.938723 0.000000 41 H 4.437156 6.202116 4.704955 2.493162 4.286208 42 H 6.206786 6.988929 4.556948 5.337473 4.234664 43 H 6.830252 5.665619 6.565834 8.234528 9.341556 44 H 7.102226 8.264602 3.738049 4.568017 6.585547 45 H 7.990458 6.771024 7.381300 9.192134 11.158466 46 H 5.410907 4.801479 4.454218 5.926757 9.462295 47 H 9.691129 8.522475 8.767273 10.625003 13.251749 48 H 7.718603 7.074483 6.512887 7.983332 11.879012 41 42 43 44 45 41 H 0.000000 42 H 6.127762 0.000000 43 H 10.392975 7.469427 0.000000 44 H 5.467083 4.156406 9.292240 0.000000 45 H 11.550015 9.156977 2.243608 10.206061 0.000000 46 H 8.379825 8.124985 4.776835 7.802330 4.282164 47 H 13.082070 11.137134 4.688177 11.499411 2.448148 48 H 10.403712 10.326819 6.323737 9.446179 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901104 0.0620181 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3308656469 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2910501718 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1877. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 808 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1877. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1329 229. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000633 -0.000003188 -0.000002016 2 9 0.000000425 -0.000003338 -0.000000769 3 9 0.000000063 0.000000043 -0.000000564 4 8 -0.000000265 0.000001481 0.000000609 5 7 -0.000000555 -0.000001876 0.000002829 6 7 0.000000282 0.000000152 -0.000001393 7 7 -0.000000858 -0.000000071 0.000004144 8 7 -0.000000952 -0.000002045 0.000004966 9 7 -0.000000345 0.000004752 0.000000355 10 6 -0.000000037 -0.000000320 0.000000113 11 6 0.000000467 -0.000000622 -0.000001874 12 6 -0.000000162 -0.000001865 0.000001322 13 6 0.000000096 -0.000000193 -0.000000103 14 6 0.000000580 0.000001056 -0.000003045 15 6 0.000000426 -0.000001100 -0.000001726 16 6 0.000000279 -0.000001650 -0.000000650 17 6 -0.000000120 0.000001416 0.000000165 18 6 0.000000422 -0.000000636 -0.000001300 19 6 0.000000116 -0.000001682 -0.000000806 20 6 -0.000000127 0.000001519 0.000000021 21 6 -0.000000406 -0.000002854 0.000003692 22 6 0.000000488 -0.000002556 -0.000001694 23 6 0.000000212 -0.000000038 -0.000000257 24 6 0.000000069 0.000000459 -0.000001028 25 6 -0.000001095 -0.000000592 0.000005065 26 6 0.000000293 -0.000000218 -0.000001055 27 6 -0.000000033 0.000002326 -0.000000523 28 6 0.000000118 0.000000901 -0.000000916 29 6 0.000000004 0.000003459 -0.000000134 30 6 -0.000000018 0.000002694 -0.000000245 31 6 -0.000000545 0.000003848 0.000000198 32 1 0.000000622 -0.000001817 -0.000002351 33 1 -0.000000252 -0.000001631 0.000001629 34 1 0.000000043 -0.000003153 0.000000801 35 1 0.000000397 0.000002196 -0.000002586 36 1 0.000000577 0.000001330 -0.000003198 37 1 0.000000902 0.000000709 -0.000004426 38 1 -0.000000470 0.000001430 0.000001877 39 1 -0.000000269 0.000002611 0.000000454 40 1 0.000000442 -0.000002879 -0.000001015 41 1 -0.000000236 0.000002784 0.000000243 42 1 -0.000000423 -0.000004213 0.000003123 43 1 0.000000583 -0.000003426 -0.000001681 44 1 -0.000001373 0.000000450 0.000006227 45 1 0.000000383 -0.000001681 -0.000001297 46 1 -0.000000107 0.000002880 -0.000000559 47 1 0.000000090 0.000000282 -0.000000722 48 1 -0.000000365 0.000004865 0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006227 RMS 0.000001819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000053 Search for a local minimum. Step number 234 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 DE= 5.91D-12 DEPred=-3.92D-12 R=-1.51D+00 Trust test=-1.51D+00 RLast= 6.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-5.66322337D-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= 1.41320465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006558 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 -0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 -0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 -0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 -0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 -0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 -0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60850 R30 2.62328 0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 -0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 -0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 -0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 -0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 -0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 -0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 -0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 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 0.000440 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-4.092834D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747130 -1.563769 2.599364 2 9 0 -3.557642 -0.956602 1.729437 3 9 0 -6.923128 -0.957284 -1.513400 4 8 0 -0.782900 0.324074 -1.209765 5 7 0 -2.191440 1.985878 0.816324 6 7 0 1.565464 -1.040962 0.233180 7 7 0 -1.983718 2.729466 -0.291386 8 7 0 -3.807491 3.454282 0.812029 9 7 0 8.668217 0.759184 -1.745511 10 6 0 -1.504156 -0.181159 -0.113048 11 6 0 -0.862872 -1.542499 0.272671 12 6 0 -1.381597 0.814059 1.060316 13 6 0 -2.968659 -0.393869 -0.487142 14 6 0 -0.774672 -2.470226 -0.935743 15 6 0 0.493707 -1.360424 0.886723 16 6 0 -3.929639 -0.773775 0.442635 17 6 0 -3.407230 -0.212327 -1.795937 18 6 0 2.658687 -0.932244 1.061407 19 6 0 -5.260512 -0.969848 0.133255 20 6 0 -4.733907 -0.398522 -2.159671 21 6 0 -3.287257 2.421206 1.450442 22 6 0 2.399404 -1.179314 2.382299 23 6 0 -5.637023 -0.774503 -1.183371 24 6 0 3.956218 -0.572927 0.480109 25 6 0 -2.977908 3.597055 -0.246112 26 6 0 5.120904 -0.526589 1.254015 27 6 0 4.038253 -0.267972 -0.882519 28 6 0 6.333173 -0.183654 0.688066 29 6 0 5.245804 0.075577 -1.460218 30 6 0 6.401966 0.119895 -0.675901 31 6 0 7.652149 0.472743 -1.265725 32 1 0 -1.515929 -1.984381 1.025815 33 1 0 -0.339403 1.116160 1.146247 34 1 0 -1.705983 0.376743 1.999343 35 1 0 -0.102083 -2.047208 -1.677528 36 1 0 -1.756510 -2.606835 -1.385810 37 1 0 -0.393719 -3.443815 -0.632896 38 1 0 -1.027703 1.259986 -1.300222 39 1 0 -2.679603 0.076269 -2.539475 40 1 0 -5.971673 -1.260254 0.890826 41 1 0 -5.066793 -0.256817 -3.176838 42 1 0 -3.654537 1.967385 2.355608 43 1 0 3.074142 -1.158209 3.220554 44 1 0 -3.100039 4.356486 -1.000051 45 1 0 5.085416 -0.764511 2.307514 46 1 0 3.138998 -0.303817 -1.478795 47 1 0 7.227502 -0.151509 1.293052 48 1 0 5.300192 0.310193 -2.513387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433564 0.000000 3 F 8.724420 4.673595 0.000000 4 O 4.518230 4.240075 6.279847 0.000000 5 N 4.941095 3.370234 6.039759 2.974998 0.000000 6 N 2.557699 5.337801 8.666818 3.075748 4.859645 7 N 5.851994 4.488659 6.283567 2.841003 1.350219 8 N 7.008564 4.512201 5.880198 4.799376 2.183541 9 N 9.328326 12.825398 15.687262 9.476284 11.224969 10 C 3.786433 2.865811 5.650541 1.406505 2.456042 11 C 2.829498 3.118850 6.345016 2.384974 3.809212 12 C 3.543192 2.884118 6.361622 2.398288 1.445178 13 C 4.970138 2.361523 4.124132 2.411466 2.822462 14 C 3.954052 4.139948 6.358159 2.807716 4.993379 15 C 1.743190 4.157724 7.805931 2.976998 4.291003 16 C 5.210350 1.351913 3.580603 3.719901 3.282783 17 C 6.197078 3.606222 3.605042 2.741976 3.624108 18 C 2.533413 6.252168 9.921765 4.310577 5.665618 19 C 6.521212 2.334039 2.340068 4.850459 4.315334 20 C 7.351733 4.101246 2.350015 4.127339 4.583236 21 C 5.785873 3.400078 5.780840 4.212656 1.338817 22 C 1.710243 5.996852 10.106205 5.028932 5.791940 23 C 7.462535 3.583495 1.340296 4.976955 4.846703 24 C 3.971303 7.626672 11.067157 5.110726 6.667400 25 C 6.971854 4.997468 6.157336 4.056981 2.084033 26 C 4.692079 8.702190 12.365387 6.453583 7.744317 27 C 4.963273 8.061895 11.001138 4.868380 6.839223 28 C 6.063138 9.975476 13.460107 7.382279 8.797292 29 C 6.277398 9.420189 12.212802 6.039019 8.009025 30 C 6.748278 10.302344 13.394770 7.207565 8.919375 31 C 8.171020 11.690742 14.647355 8.436544 10.174514 32 H 2.788263 2.391653 6.061381 3.296076 4.032761 33 H 3.236374 3.872146 7.397183 2.524853 2.072510 34 H 3.184866 2.297673 6.429432 3.339645 2.055364 35 H 4.387104 4.973703 6.909524 2.511034 5.181746 36 H 4.820561 3.958802 5.425056 3.093402 5.111905 37 H 3.909426 4.666611 7.042109 3.831609 5.900305 38 H 5.131315 4.526885 6.302203 0.971618 2.522096 39 H 6.390609 4.478994 4.486488 2.329596 3.891824 40 H 6.939275 2.573522 2.603336 5.817726 4.983281 41 H 8.299056 5.180615 2.589143 4.749585 5.407650 42 H 5.648286 2.991852 5.848641 4.864016 2.123768 43 H 2.442404 6.800341 11.063277 6.058189 6.587257 44 H 7.925018 5.990693 6.566253 4.655476 3.121626 45 H 4.420940 8.664498 12.603240 6.927727 7.920917 46 H 4.892840 7.454117 10.083382 3.980942 6.238897 47 H 6.759892 10.823952 14.448729 8.405760 9.670168 48 H 7.098050 9.902906 12.329478 6.221224 8.367762 6 7 8 9 10 6 N 0.000000 7 N 5.204613 0.000000 8 N 7.029291 2.251451 0.000000 9 N 7.589786 10.929786 13.017214 0.000000 10 C 3.206510 2.955253 4.401994 10.345354 0.000000 11 C 2.479903 4.452431 5.824904 10.010618 1.553470 12 C 3.579166 2.420420 3.594077 10.434291 1.543458 13 C 4.636364 3.280800 4.147258 11.761374 1.526421 14 C 2.980842 5.377154 6.881315 10.012641 2.539449 15 C 1.295314 4.924711 6.456569 8.845565 2.526196 16 C 5.505581 4.074076 4.245920 12.878041 2.557919 17 C 5.434302 3.597806 4.517269 12.114570 2.540626 18 C 1.375832 6.065484 7.817625 6.845011 4.390072 19 C 6.827078 4.960103 4.705840 14.160820 3.846155 20 C 6.769088 4.564902 4.953115 13.458408 3.829779 21 C 6.084180 2.197317 1.321159 12.486385 3.520832 22 C 2.309396 6.452822 7.903259 7.752072 4.739288 23 C 7.345300 5.140046 5.021099 14.398198 4.310248 24 C 2.448619 6.839872 8.752358 5.378740 5.506451 25 C 6.510235 1.320293 1.352130 12.080312 4.057654 26 C 3.734680 7.966544 9.785649 4.820146 6.773448 27 C 2.820812 6.752645 8.847732 4.820413 5.596241 28 C 4.865485 8.866582 10.774183 3.501953 7.878167 29 C 4.202280 7.789434 9.926777 3.501660 6.887869 30 C 5.056260 8.790758 10.842744 2.586243 7.931847 31 C 6.448701 9.944449 12.022063 1.159586 9.251712 32 H 3.318629 4.916727 5.905592 10.905240 2.132783 33 H 3.019170 2.715386 4.195968 9.467150 2.150700 34 H 3.978893 3.295434 3.911177 11.036042 2.194126 35 H 2.728379 5.317759 7.084796 9.208617 2.809901 36 H 4.013552 5.452109 6.765660 10.960585 2.750911 37 H 3.219035 6.383896 7.831053 10.050960 3.485432 38 H 3.790805 2.022644 4.123562 9.719051 1.926989 39 H 5.191957 3.546493 4.890367 11.396042 2.708411 40 H 7.568951 5.763616 5.188134 15.011821 4.704351 41 H 7.498663 5.171950 5.591884 13.846713 4.699459 42 H 6.387743 3.221642 2.148695 13.043358 3.915947 43 H 3.348770 7.282149 8.627453 7.722168 5.747029 44 H 7.240181 2.096562 2.144317 12.328347 4.891200 45 H 4.095039 8.302700 9.955827 5.620065 7.044280 46 H 2.439313 6.070664 8.223435 5.636788 4.841403 47 H 5.828647 9.780441 11.619130 3.483948 8.844198 48 H 4.828813 7.990339 10.192820 3.483507 7.232026 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890904 3.053863 0.000000 15 C 1.500173 2.876678 3.848339 2.482303 0.000000 16 C 3.166210 3.065170 1.390071 3.838188 4.484124 17 C 3.538680 3.648950 1.392209 3.573291 4.871561 18 C 3.660040 4.401530 5.861303 4.259337 2.213818 19 C 4.436959 4.368953 2.443202 4.849397 5.816468 20 C 4.712736 4.803816 2.431764 4.633088 6.126477 21 C 4.793302 2.523224 3.432256 5.994420 5.377192 22 C 3.901908 4.474052 6.137322 4.769761 2.429245 23 C 5.049989 5.066193 2.783843 5.155507 6.497264 24 C 4.920033 5.545506 6.994395 5.290151 3.574138 25 C 5.581893 3.464106 3.998207 6.491667 6.157274 26 C 6.148226 6.642091 8.275885 6.582597 4.716051 27 C 5.194219 5.858341 7.019187 5.293109 4.109437 28 C 7.334990 7.787918 9.378133 7.641115 5.960169 29 C 6.552633 7.128877 8.285208 6.557616 5.491143 30 C 7.512737 8.005009 9.386597 7.634159 6.288137 31 C 8.884450 9.334641 10.684511 8.932037 7.696546 32 H 1.090399 2.801875 2.632336 2.152491 2.108864 33 H 2.847037 1.088493 3.444000 4.169689 2.625813 34 H 2.715827 1.085470 2.893234 4.193722 3.015677 35 H 2.153325 4.161706 3.516790 1.086999 2.720666 36 H 2.163784 4.222156 2.678456 1.088682 3.432408 37 H 2.157582 4.687468 3.994212 1.088447 2.727138 38 H 3.217931 2.428215 2.676499 3.756508 3.736839 39 H 3.718748 3.897133 2.125242 3.561651 4.885982 40 H 5.153797 5.039871 3.415773 5.639965 6.466157 41 H 5.587937 5.716723 3.414003 5.323908 6.974930 42 H 4.944825 2.859056 3.758613 6.230490 5.517233 43 H 4.933333 5.330110 7.130685 5.814599 3.485154 44 H 6.436051 4.443753 4.779771 7.212175 7.011276 45 H 6.334665 6.772713 8.533206 6.911499 4.843299 46 H 4.540587 5.304008 6.188292 4.506112 3.702655 47 H 8.272254 8.666202 10.353237 8.624313 6.853508 48 H 7.012699 7.594177 8.542556 6.864668 6.119967 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619217 6.743741 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749483 1.388180 8.081500 2.420999 0.000000 21 C 3.411192 4.181969 6.837487 4.138595 4.803809 22 C 6.632010 7.218707 1.368586 7.986012 8.492542 23 C 2.357765 2.379759 8.595505 1.383266 1.382079 24 C 7.888503 7.715620 1.466493 9.231791 9.083894 25 C 4.525961 4.134933 7.348153 5.119650 4.765488 26 C 9.090202 9.062563 2.502832 10.451143 10.430099 27 C 8.093156 7.501510 2.474531 9.380376 8.865605 28 C 10.282694 10.052191 3.768504 11.633548 11.429612 29 C 9.409092 8.664329 3.750663 10.677769 10.015420 30 C 10.430333 9.878521 4.258800 11.741196 11.246244 31 C 11.773280 11.093255 5.685437 13.068092 12.448800 32 H 2.762547 3.831381 4.305308 3.980935 4.797672 33 H 4.117854 4.453413 3.632038 5.440119 5.703948 34 H 2.948166 4.200643 4.652259 4.234415 5.202573 35 H 4.557073 3.782170 4.045585 5.572166 4.940083 36 H 3.380208 2.937133 5.318561 4.155155 3.786872 37 H 4.559453 4.569073 4.300678 5.513000 5.517435 38 H 3.949046 2.841758 4.896185 4.994366 4.150331 39 H 3.343374 1.079620 6.517728 3.859915 2.142392 40 H 2.146494 3.859172 8.638275 1.078888 3.402966 41 H 3.828962 2.159402 8.837531 3.391557 1.079593 42 H 3.353969 4.695490 7.066795 4.018128 5.210595 43 H 7.544374 8.250337 2.210335 8.890070 9.512601 44 H 5.393436 4.647779 8.085987 5.858486 5.159878 45 H 9.205926 9.448188 2.733118 10.573920 10.793924 46 H 7.340189 6.554544 2.660497 8.578698 7.902859 47 H 11.206793 11.074433 4.640827 12.568425 12.452213 48 H 9.752068 8.752540 4.615230 10.962285 10.065313 21 22 23 24 25 21 C 0.000000 22 C 6.794867 0.000000 23 C 4.761400 8.801252 0.000000 24 C 7.897741 2.531739 9.738484 0.000000 25 C 2.087251 7.657528 5.201910 8.123931 0.000000 26 C 8.912085 3.017555 11.033372 1.399133 9.211166 27 C 8.144782 3.765024 9.693196 1.398743 8.035544 28 C 9.995958 4.397306 12.130003 2.417580 10.092704 29 C 9.315957 4.943853 10.919487 2.418359 9.027973 30 C 10.183242 5.202022 12.082828 2.792498 10.012862 31 C 11.438736 6.605202 13.347827 4.219155 11.126502 32 H 4.767296 4.221140 4.829878 5.677534 5.908267 33 H 3.238136 3.781281 6.088226 4.663595 3.880105 34 H 2.642263 4.407059 5.187303 5.938894 4.126776 35 H 6.316348 4.846945 5.700836 4.826873 6.494385 36 H 5.972328 5.788617 4.296138 6.344580 6.424872 37 H 6.863769 4.692644 5.909356 5.329421 7.510092 38 H 3.744352 5.590725 5.039705 5.600769 3.221233 39 H 4.667699 7.183082 3.362911 7.319389 4.212415 40 H 4.590469 8.503292 2.156441 9.960126 5.817964 41 H 5.634739 9.354096 2.137071 9.741043 5.273038 42 H 1.077113 6.822948 4.896180 8.239798 3.143660 43 H 7.510852 1.076284 9.768632 2.937797 8.441423 44 H 3.128142 8.504660 5.726861 8.733885 1.077067 45 H 8.999168 2.718881 11.276394 2.156665 9.516378 46 H 7.569870 4.027598 8.793597 2.139527 7.358862 47 H 10.826070 5.055034 13.115517 3.397023 10.980489 48 H 9.690851 5.882256 11.071051 3.398115 9.190807 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446643 1.426657 32 H 6.798882 6.118557 8.060093 7.492985 8.367609 33 H 5.703087 5.019520 6.813422 6.250681 7.053994 34 H 6.926608 6.458872 8.164650 7.770882 8.541764 35 H 6.179468 4.576035 7.105026 5.757894 6.928365 36 H 7.654732 6.269199 8.695731 7.498885 8.631324 37 H 6.517799 5.458082 7.591091 6.698866 7.673540 38 H 6.893573 5.307828 7.760147 6.386338 7.542517 39 H 8.694936 6.927740 9.576779 7.998554 9.270906 40 H 11.122744 10.214107 12.353518 11.538788 12.548561 41 H 11.112804 9.389669 12.037527 10.459777 11.744320 42 H 9.189221 8.640677 10.351908 9.866890 10.664732 43 H 2.907827 4.307811 4.240818 5.305466 5.281129 44 H 9.823907 8.506153 10.604155 9.391008 10.408741 45 H 1.080614 3.394026 2.125301 3.863583 3.378793 46 H 3.383169 1.079579 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152195 48 H 3.863375 2.141611 3.400034 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764337 0.000000 33 H 8.372365 3.318445 0.000000 34 H 9.911837 2.561012 1.772583 0.000000 35 H 8.163814 3.051389 4.246990 4.686941 0.000000 36 H 9.900560 2.502252 4.720190 4.512599 1.770709 37 H 8.970836 2.478028 4.895066 4.821553 1.768281 38 H 8.715548 4.021782 2.545516 3.482429 3.454948 39 H 10.417520 4.279219 4.488035 4.651784 3.449017 40 H 13.901889 4.516219 6.118418 4.701561 6.455062 41 H 12.882395 5.766750 6.551515 6.203975 5.486509 42 H 11.966166 4.685984 3.630048 2.540459 6.708433 43 H 6.613989 5.154434 4.596498 5.166916 5.905077 44 H 11.435191 6.842524 4.767328 5.174757 7.103099 45 H 4.570224 6.834369 5.857826 6.893513 6.666035 46 H 4.584428 5.546685 4.583280 6.002869 3.685581 47 H 2.667837 8.937473 7.673760 8.976917 8.132702 48 H 2.667356 8.015643 6.771081 8.334005 5.953199 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935834 4.793016 0.000000 39 H 3.063020 4.609913 2.380274 0.000000 40 H 4.976339 6.180876 5.966166 4.938723 0.000000 41 H 4.437155 6.202114 4.704958 2.493162 4.286208 42 H 6.206786 6.988932 4.556946 5.337476 4.234662 43 H 6.830249 5.665609 6.565837 8.234528 9.341563 44 H 7.102233 8.264603 3.738047 4.568025 6.585549 45 H 7.990416 6.770938 7.381366 9.192156 11.158493 46 H 5.410964 4.801585 4.454072 5.926687 9.462251 47 H 9.691099 8.522415 8.767314 10.625011 13.251766 48 H 7.718648 7.074563 6.512766 7.983265 11.878969 41 42 43 44 45 41 H 0.000000 42 H 6.127765 0.000000 43 H 10.392977 7.469443 0.000000 44 H 5.467091 4.156406 9.292248 0.000000 45 H 11.550031 9.157092 2.243627 10.206188 0.000000 46 H 8.379771 8.124845 4.776827 7.802128 4.282163 47 H 13.082075 11.137212 4.688188 11.499497 2.448150 48 H 10.403656 10.326691 6.323732 9.445980 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291464 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901093 0.0620184 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3316727181 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2918572374 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.chk" B after Tr= 0.000000 0.000003 -0.000001 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 205. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 2228 2075. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2760 2529. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000714 -0.000003460 -0.000002100 2 9 0.000000350 -0.000003267 -0.000000867 3 9 0.000000275 0.000000058 -0.000000424 4 8 -0.000000126 0.000001066 0.000000734 5 7 0.000000021 -0.000001270 0.000003066 6 7 0.000000399 0.000000077 -0.000001457 7 7 -0.000001014 -0.000000594 0.000003662 8 7 -0.000001031 -0.000002151 0.000005083 9 7 -0.000000351 0.000004917 0.000000335 10 6 0.000000110 -0.000000147 -0.000000145 11 6 0.000000342 -0.000000531 -0.000001770 12 6 -0.000000242 -0.000001545 0.000001367 13 6 -0.000000022 -0.000000233 -0.000000231 14 6 0.000000611 0.000000911 -0.000003213 15 6 0.000000237 -0.000000967 -0.000001595 16 6 -0.000000023 -0.000001886 -0.000000457 17 6 -0.000000130 0.000001416 0.000000155 18 6 0.000000224 -0.000000781 -0.000001321 19 6 0.000000629 -0.000001640 -0.000000462 20 6 -0.000000158 0.000001514 0.000000065 21 6 -0.000001006 -0.000003062 0.000003487 22 6 0.000000603 -0.000002281 -0.000001632 23 6 -0.000000185 -0.000000004 -0.000000730 24 6 0.000000310 0.000000486 -0.000000835 25 6 -0.000000895 -0.000000419 0.000005601 26 6 0.000000227 -0.000000263 -0.000000951 27 6 -0.000000030 0.000002333 -0.000000815 28 6 0.000000120 0.000000845 -0.000000382 29 6 -0.000000409 0.000003415 -0.000000355 30 6 -0.000000147 0.000002811 -0.000000331 31 6 -0.000000202 0.000003621 0.000000080 32 1 0.000000661 -0.000001755 -0.000002479 33 1 -0.000000261 -0.000001639 0.000001714 34 1 0.000000056 -0.000003138 0.000000730 35 1 0.000000438 0.000002203 -0.000002603 36 1 0.000000625 0.000001371 -0.000003144 37 1 0.000000871 0.000000749 -0.000004399 38 1 -0.000000582 0.000001461 0.000001945 39 1 -0.000000287 0.000002624 0.000000500 40 1 0.000000326 -0.000002893 -0.000001043 41 1 -0.000000224 0.000002791 0.000000208 42 1 -0.000000321 -0.000004153 0.000003120 43 1 0.000000591 -0.000003414 -0.000001701 44 1 -0.000001300 0.000000406 0.000006191 45 1 0.000000410 -0.000001606 -0.000001398 46 1 -0.000000012 0.000002837 -0.000000526 47 1 0.000000140 0.000000341 -0.000000701 48 1 -0.000000331 0.000004843 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006191 RMS 0.000001822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000078 Search for a local minimum. Step number 235 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 DE= 1.41D-11 DEPred=-4.09D-11 R=-3.44D-01 Trust test=-3.44D-01 RLast= 2.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-7.74576837D-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: 0.63029 0.36971 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002360 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 -0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 -0.00000 0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 -0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 -0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 -0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 -0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 0.00000 -0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 -0.00000 0.00000 2.49499 R13 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-0.00000 -0.00000 -0.00000 3.13968 D98 -0.00090 -0.00000 0.00000 -0.00000 0.00000 -0.00090 D99 -0.00204 -0.00000 -0.00000 -0.00000 -0.00000 -0.00204 D100 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13968 0.00000 -0.00000 0.00000 -0.00000 -3.13968 D102 0.00714 -0.00000 -0.00000 0.00000 -0.00000 0.00714 D103 0.00222 0.00000 -0.00000 0.00000 -0.00000 0.00222 D104 -3.13415 -0.00000 -0.00000 0.00000 -0.00000 -3.13415 D105 3.14051 0.00000 0.00000 -0.00000 0.00000 3.14051 D106 0.00050 -0.00000 0.00000 -0.00000 0.00000 0.00050 D107 -0.00138 0.00000 0.00000 -0.00000 0.00000 -0.00138 D108 -3.14139 -0.00000 0.00000 -0.00000 0.00000 -3.14139 D109 -0.00167 -0.00000 0.00000 -0.00000 0.00000 -0.00167 D110 -3.14042 -0.00000 -0.00000 -0.00000 -0.00000 -3.14043 D111 3.13477 -0.00000 0.00000 -0.00000 0.00000 3.13478 D112 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D113 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D114 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D115 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00103 0.00000 -0.00000 0.00000 -0.00000 -0.00103 D117 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D118 -3.13993 0.00000 -0.00000 0.00000 -0.00000 -3.13993 D119 3.13902 0.00000 0.00000 -0.00000 0.00000 3.13902 D120 -0.00116 0.00000 0.00000 -0.00000 0.00000 -0.00116 D121 0.00057 0.00000 -0.00000 0.00000 -0.00000 0.00057 D122 3.14076 0.00000 0.00000 -0.00000 0.00000 3.14076 D123 3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 0.00000 -0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.624801D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747130 -1.563772 2.599357 2 9 0 -3.557642 -0.956610 1.729434 3 9 0 -6.923130 -0.957279 -1.513400 4 8 0 -0.782901 0.324080 -1.209764 5 7 0 -2.191441 1.985877 0.816334 6 7 0 1.565465 -1.040962 0.233174 7 7 0 -1.983724 2.729468 -0.291375 8 7 0 -3.807496 3.454277 0.812047 9 7 0 8.668224 0.759174 -1.745509 10 6 0 -1.504157 -0.181156 -0.113049 11 6 0 -0.862872 -1.542497 0.272664 12 6 0 -1.381597 0.814057 1.060319 13 6 0 -2.968661 -0.393866 -0.487143 14 6 0 -0.774671 -2.470220 -0.935754 15 6 0 0.493707 -1.360425 0.886717 16 6 0 -3.929640 -0.773778 0.442633 17 6 0 -3.407233 -0.212318 -1.795937 18 6 0 2.658687 -0.932244 1.061402 19 6 0 -5.260512 -0.969850 0.133253 20 6 0 -4.733910 -0.398512 -2.159671 21 6 0 -3.287260 2.421199 1.450454 22 6 0 2.399403 -1.179313 2.382295 23 6 0 -5.637025 -0.774499 -1.183372 24 6 0 3.956219 -0.572928 0.480106 25 6 0 -2.977914 3.597056 -0.246095 26 6 0 5.120897 -0.526547 1.254024 27 6 0 4.038265 -0.268017 -0.882531 28 6 0 6.333167 -0.183615 0.688076 29 6 0 5.245818 0.075529 -1.460229 30 6 0 6.401971 0.119888 -0.675901 31 6 0 7.652155 0.472733 -1.265723 32 1 0 -1.515929 -1.984385 1.025806 33 1 0 -0.339404 1.116158 1.146252 34 1 0 -1.705982 0.376736 1.999345 35 1 0 -0.102078 -2.047200 -1.677536 36 1 0 -1.756508 -2.606823 -1.385825 37 1 0 -0.393721 -3.443811 -0.632910 38 1 0 -1.027706 1.259992 -1.300218 39 1 0 -2.679606 0.076283 -2.539474 40 1 0 -5.971673 -1.260260 0.890822 41 1 0 -5.066796 -0.256802 -3.176837 42 1 0 -3.654536 1.967374 2.355619 43 1 0 3.074141 -1.158212 3.220550 44 1 0 -3.100047 4.356489 -1.000030 45 1 0 5.085400 -0.764430 2.307531 46 1 0 3.139017 -0.303894 -1.478816 47 1 0 7.227489 -0.151436 1.293071 48 1 0 5.300214 0.310110 -2.513405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433562 0.000000 3 F 8.724419 4.673594 0.000000 4 O 4.518228 4.240075 6.279847 0.000000 5 N 4.941091 3.370235 6.039760 2.975000 0.000000 6 N 2.557699 5.337803 8.666820 3.075749 4.859648 7 N 5.851991 4.488659 6.283564 2.841004 1.350219 8 N 7.008560 4.512199 5.880195 4.799378 2.183541 9 N 9.328326 12.825403 15.687269 9.476292 11.224980 10 C 3.786432 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118851 6.345016 2.384973 3.809212 12 C 3.543189 2.884120 6.361623 2.398289 1.445177 13 C 4.970137 2.361524 4.124132 2.411467 2.822463 14 C 3.954053 4.139949 6.358161 2.807714 4.993380 15 C 1.743189 4.157724 7.805931 2.976998 4.291004 16 C 5.210348 1.351913 3.580603 3.719902 3.282786 17 C 6.197077 3.606222 3.605042 2.741977 3.624109 18 C 2.533413 6.252168 9.921766 4.310576 5.665618 19 C 6.521210 2.334039 2.340068 4.850459 4.315336 20 C 7.351733 4.101246 2.350015 4.127340 4.583237 21 C 5.785868 3.400077 5.780838 4.212657 1.338818 22 C 1.710243 5.996850 10.106204 5.028930 5.791935 23 C 7.462535 3.583495 1.340296 4.976956 4.846704 24 C 3.971303 7.626673 11.067160 5.110728 6.667403 25 C 6.971850 4.997467 6.157334 4.056983 2.084033 26 C 4.692077 8.702184 12.365384 6.453576 7.744297 27 C 4.963274 8.061906 11.001147 4.868398 6.839255 28 C 6.063138 9.975472 13.460106 7.382274 8.797277 29 C 6.277399 9.420200 12.212813 6.039036 8.009056 30 C 6.748278 10.302348 13.394775 7.207572 8.919384 31 C 8.171020 11.690746 14.647362 8.436552 10.174525 32 H 2.788264 2.391654 6.061380 3.296075 4.032762 33 H 3.236371 3.872147 7.397184 2.524854 2.072510 34 H 3.184862 2.297674 6.429432 3.339645 2.055364 35 H 4.387102 4.973707 6.909531 2.511035 5.181750 36 H 4.820564 3.958804 5.425058 3.093396 5.111904 37 H 3.909429 4.666609 7.042107 3.831608 5.900306 38 H 5.131313 4.526886 6.302202 0.971618 2.522099 39 H 6.390609 4.478994 4.486488 2.329597 3.891825 40 H 6.939274 2.573523 2.603335 5.817727 4.983283 41 H 8.299056 5.180616 2.589144 4.749585 5.407651 42 H 5.648280 2.991852 5.848642 4.864017 2.123768 43 H 2.442404 6.800339 11.063276 6.058188 6.587253 44 H 7.925015 5.990692 6.566250 4.655478 3.121625 45 H 4.420939 8.664485 12.603233 6.927711 7.920876 46 H 4.892842 7.454136 10.083397 3.980977 6.238953 47 H 6.759891 10.823944 14.448725 8.405750 9.670141 48 H 7.098052 9.902922 12.329493 6.221251 8.367810 6 7 8 9 10 6 N 0.000000 7 N 5.204617 0.000000 8 N 7.029295 2.251452 0.000000 9 N 7.589787 10.929801 13.017230 0.000000 10 C 3.206511 2.955253 4.401994 10.345360 0.000000 11 C 2.479903 4.452430 5.824903 10.010620 1.553470 12 C 3.579168 2.420420 3.594076 10.434299 1.543458 13 C 4.636366 3.280799 4.147257 11.761381 1.526422 14 C 2.980840 5.377154 6.881315 10.012640 2.539450 15 C 1.295314 4.924712 6.456569 8.845566 2.526196 16 C 5.505583 4.074075 4.245919 12.878047 2.557919 17 C 5.434305 3.597803 4.517267 12.114578 2.540626 18 C 1.375832 6.065485 7.817625 6.845011 4.390072 19 C 6.827079 4.960102 4.705839 14.160825 3.846155 20 C 6.769090 4.564900 4.953113 13.458416 3.829779 21 C 6.084182 2.197318 1.321159 12.486397 3.520831 22 C 2.309396 6.452819 7.903255 7.752071 4.739287 23 C 7.345302 5.140044 5.021097 14.398205 4.310249 24 C 2.448619 6.839877 8.752362 5.378740 5.506453 25 C 6.510239 1.320293 1.352130 12.080329 4.057653 26 C 3.734682 7.966525 9.785627 4.820146 6.773442 27 C 2.820812 6.752683 8.847770 4.820413 5.596256 28 C 4.865487 8.866569 10.774167 3.501954 7.878163 29 C 4.202281 7.789472 9.926816 3.501660 6.887883 30 C 5.056261 8.790770 10.842756 2.586243 7.931852 31 C 6.448703 9.944464 12.022077 1.159586 9.251718 32 H 3.318629 4.916727 5.905591 10.905241 2.132782 33 H 3.019173 2.715387 4.195969 9.467158 2.150700 34 H 3.978894 3.295434 3.911176 11.036048 2.194125 35 H 2.728374 5.317761 7.084800 9.208613 2.809904 36 H 4.013550 5.452105 6.765658 10.960581 2.750908 37 H 3.219036 6.383895 7.831052 10.050961 3.485432 38 H 3.790808 2.022646 4.123564 9.719062 1.926988 39 H 5.191959 3.546490 4.890365 11.396051 2.708411 40 H 7.568953 5.763615 5.188133 15.011827 4.704352 41 H 7.498665 5.171947 5.591881 13.846722 4.699460 42 H 6.387744 3.221642 2.148695 13.043367 3.915947 43 H 3.348770 7.282147 8.627448 7.722168 5.747028 44 H 7.240185 2.096561 2.144317 12.328367 4.891199 45 H 4.095042 8.302659 9.955781 5.620065 7.044265 46 H 2.439312 6.070730 8.223499 5.636788 4.841430 47 H 5.828649 9.780414 11.619098 3.483948 8.844189 48 H 4.828814 7.990398 10.192880 3.483507 7.232047 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053864 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166210 3.065171 1.390071 3.838189 4.484124 17 C 3.538680 3.648951 1.392209 3.573292 4.871562 18 C 3.660040 4.401530 5.861304 4.259337 2.213818 19 C 4.436959 4.368954 2.443201 4.849398 5.816468 20 C 4.712737 4.803817 2.431764 4.633090 6.126478 21 C 4.793301 2.523224 3.432255 5.994420 5.377192 22 C 3.901908 4.474049 6.137321 4.769762 2.429245 23 C 5.049990 5.066194 2.783843 5.155509 6.497265 24 C 4.920034 5.545508 6.994397 5.290151 3.574139 25 C 5.581892 3.464106 3.998206 6.491668 6.157275 26 C 6.148228 6.642076 8.275881 6.582606 4.716052 27 C 5.194219 5.858366 7.019200 5.293097 4.109438 28 C 7.334992 7.787907 9.378131 7.641122 5.960170 29 C 6.552634 7.128900 8.285221 6.557605 5.491145 30 C 7.512739 8.005015 9.386602 7.634158 6.288138 31 C 8.884452 9.334648 10.684517 8.932035 7.696547 32 H 1.090399 2.801876 2.632335 2.152491 2.108865 33 H 2.847037 1.088493 3.444001 4.169689 2.625813 34 H 2.715827 1.085470 2.893234 4.193722 3.015676 35 H 2.153325 4.161707 3.516795 1.086999 2.720663 36 H 2.163783 4.222155 2.678455 1.088682 3.432408 37 H 2.157582 4.687468 3.994211 1.088447 2.727140 38 H 3.217930 2.428216 2.676498 3.756506 3.736839 39 H 3.718748 3.897133 2.125242 3.561652 4.885983 40 H 5.153797 5.039873 3.415774 5.639966 6.466158 41 H 5.587938 5.716723 3.414003 5.323909 6.974931 42 H 4.944825 2.859055 3.758614 6.230490 5.517232 43 H 4.933333 5.330107 7.130684 5.814600 3.485154 44 H 6.436050 4.443752 4.779769 7.212174 7.011276 45 H 6.334668 6.772682 8.533195 6.911515 4.843301 46 H 4.540587 5.304052 6.188314 4.506088 3.702656 47 H 8.272256 8.666182 10.353231 8.624324 6.853509 48 H 7.012700 7.594213 8.542576 6.864651 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619217 6.743742 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081501 2.420999 0.000000 21 C 3.411192 4.181968 6.837486 4.138594 4.803807 22 C 6.632008 7.218706 1.368586 7.986011 8.492541 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888506 7.715623 1.466493 9.231793 9.083897 25 C 4.525960 4.134931 7.348154 5.119648 4.765486 26 C 9.090197 9.062560 2.502832 10.451139 10.430096 27 C 8.093167 7.501523 2.474532 9.380386 8.865617 28 C 10.282691 10.052190 3.768504 11.633546 11.429612 29 C 9.409103 8.664343 3.750663 10.677779 10.015433 30 C 10.430337 9.878528 4.258800 11.741200 11.246250 31 C 11.773285 11.093263 5.685437 13.068097 12.448808 32 H 2.762546 3.831381 4.305309 3.980934 4.797672 33 H 4.117855 4.453414 3.632037 5.440120 5.703949 34 H 2.948167 4.200643 4.652258 4.234416 5.202573 35 H 4.557077 3.782177 4.045581 5.572171 4.940091 36 H 3.380210 2.937131 5.318560 4.155157 3.786872 37 H 4.559451 4.569073 4.300681 5.512997 5.517434 38 H 3.949046 2.841756 4.896186 4.994365 4.150330 39 H 3.343374 1.079620 6.517730 3.859914 2.142392 40 H 2.146494 3.859172 8.638276 1.078888 3.402966 41 H 3.828962 2.159402 8.837533 3.391557 1.079593 42 H 3.353969 4.695491 7.066793 4.018129 5.210596 43 H 7.544372 8.250336 2.210335 8.890069 9.512601 44 H 5.393435 4.647777 8.085989 5.858484 5.159875 45 H 9.205915 9.448179 2.733118 10.573911 10.793917 46 H 7.340208 6.554566 2.660497 8.578715 7.902878 47 H 11.206787 11.074429 4.640827 12.568419 12.452209 48 H 9.752085 8.752560 4.615230 10.962300 10.065332 21 22 23 24 25 21 C 0.000000 22 C 6.794862 0.000000 23 C 4.761399 8.801251 0.000000 24 C 7.897744 2.531739 9.738486 0.000000 25 C 2.087250 7.657524 5.201909 8.123936 0.000000 26 C 8.912064 3.017553 11.033370 1.399133 9.211145 27 C 8.144815 3.765025 9.693206 1.398743 8.035583 28 C 9.995944 4.397305 12.130002 2.417581 10.092689 29 C 9.315989 4.943854 10.919499 2.418359 9.028014 30 C 10.183252 5.202022 12.082834 2.792498 10.012875 31 C 11.438747 6.605202 13.347834 4.219155 11.126518 32 H 4.767295 4.221141 4.829878 5.677535 5.908266 33 H 3.238136 3.781277 6.088228 4.663597 3.880106 34 H 2.642262 4.407055 5.187304 5.938895 4.126775 35 H 6.316351 4.846943 5.700842 4.826869 6.494388 36 H 5.972326 5.788619 4.296139 6.344578 6.424868 37 H 6.863768 4.692649 5.909354 5.329424 7.510092 38 H 3.744354 5.590724 5.039704 5.600774 3.221235 39 H 4.667697 7.183081 3.362910 7.319393 4.212413 40 H 4.590468 8.503291 2.156440 9.960129 5.817963 41 H 5.634737 9.354096 2.137071 9.741046 5.273036 42 H 1.077113 6.822942 4.896181 8.239799 3.143660 43 H 7.510848 1.076284 9.768632 2.937797 8.441419 44 H 3.128142 8.504657 5.726859 8.733891 1.077067 45 H 8.999125 2.718878 11.276387 2.156665 9.516333 46 H 7.569926 4.027600 8.793614 2.139527 7.358930 47 H 10.826041 5.055032 13.115513 3.397024 10.980458 48 H 9.690902 5.882258 11.071068 3.398115 9.190871 26 27 28 29 30 26 C 0.000000 27 C 2.409107 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798884 6.118556 8.060095 7.492985 8.367611 33 H 5.703067 5.019550 6.813409 6.250708 7.054001 34 H 6.926594 6.458892 8.164640 7.770901 8.541769 35 H 6.179473 4.576020 7.105029 5.757880 6.928361 36 H 7.654739 6.269187 8.695737 7.498874 8.631322 37 H 6.517818 5.458065 7.591107 6.698851 7.673541 38 H 6.893562 5.307856 7.760140 6.386365 7.542527 39 H 8.694933 6.927755 9.576779 7.998569 9.270914 40 H 11.122740 10.214117 12.353516 11.538799 12.548565 41 H 11.112802 9.389681 12.037528 10.459789 11.744326 42 H 9.189199 8.640705 10.351892 9.866918 10.664739 43 H 2.907823 4.307813 4.240815 5.305467 5.281129 44 H 9.823885 8.506195 10.604140 9.391052 10.408756 45 H 1.080614 3.394026 2.125301 3.863584 3.378793 46 H 3.383169 1.079579 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764338 0.000000 33 H 8.372374 3.318445 0.000000 34 H 9.911843 2.561013 1.772582 0.000000 35 H 8.163809 3.051389 4.246991 4.686942 0.000000 36 H 9.900557 2.502253 4.720189 4.512599 1.770709 37 H 8.970836 2.478026 4.895067 4.821553 1.768282 38 H 8.715559 4.021781 2.545519 3.482430 3.454949 39 H 10.417529 4.279218 4.488035 4.651783 3.449024 40 H 13.901894 4.516219 6.118420 4.701563 6.455067 41 H 12.882403 5.766750 6.551516 6.203975 5.486516 42 H 11.966175 4.685984 3.630047 2.540457 6.708435 43 H 6.613988 5.154435 4.596494 5.166912 5.905074 44 H 11.435209 6.842523 4.767329 5.174756 7.103102 45 H 4.570224 6.834373 5.857788 6.893484 6.666047 46 H 4.584428 5.546683 4.583333 6.002905 3.685552 47 H 2.667837 8.937476 7.673735 8.976898 8.132709 48 H 2.667356 8.015642 6.771122 8.334035 5.953178 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935827 4.793015 0.000000 39 H 3.063016 4.609914 2.380272 0.000000 40 H 4.976342 6.180874 5.966166 4.938723 0.000000 41 H 4.437154 6.202114 4.704956 2.493162 4.286208 42 H 6.206786 6.988930 4.556948 5.337476 4.234663 43 H 6.830251 5.665614 6.565836 8.234528 9.341563 44 H 7.102228 8.264602 3.738048 4.568022 6.585547 45 H 7.990431 6.770971 7.381342 9.192147 11.158485 46 H 5.410941 4.801549 4.454123 5.926711 9.462266 47 H 9.691109 8.522439 8.767298 10.625007 13.251761 48 H 7.718630 7.074537 6.512808 7.983287 11.878984 41 42 43 44 45 41 H 0.000000 42 H 6.127766 0.000000 43 H 10.392976 7.469437 0.000000 44 H 5.467088 4.156406 9.292245 0.000000 45 H 11.550025 9.157050 2.243620 10.206141 0.000000 46 H 8.379789 8.124894 4.776830 7.802200 4.282163 47 H 13.082072 11.137182 4.688184 11.499465 2.448149 48 H 10.403674 10.326736 6.323733 9.446050 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901096 0.0620183 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3313437527 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2915282754 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 811. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 808 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2398 767. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 3 cycles NFock= 3 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 0.000000586 -0.000003270 -0.000001976 2 9 0.000000395 -0.000003322 -0.000000833 3 9 0.000000129 0.000000048 -0.000000524 4 8 -0.000000216 0.000001380 0.000000616 5 7 -0.000000570 -0.000001841 0.000003153 6 7 0.000000261 0.000000093 -0.000001308 7 7 -0.000000711 -0.000000097 0.000003763 8 7 -0.000000750 -0.000002301 0.000005027 9 7 -0.000000363 0.000004782 0.000000353 10 6 0.000000055 -0.000000312 -0.000000002 11 6 0.000000429 -0.000000609 -0.000001808 12 6 -0.000000121 -0.000001868 0.000001320 13 6 0.000000052 -0.000000171 -0.000000103 14 6 0.000000595 0.000001015 -0.000003084 15 6 0.000000554 -0.000000995 -0.000001813 16 6 0.000000199 -0.000001714 -0.000000495 17 6 -0.000000149 0.000001423 0.000000094 18 6 0.000000246 -0.000000641 -0.000001477 19 6 0.000000264 -0.000001672 -0.000000699 20 6 -0.000000107 0.000001524 0.000000021 21 6 -0.000000721 -0.000002724 0.000003628 22 6 0.000000544 -0.000002518 -0.000001616 23 6 0.000000064 -0.000000032 -0.000000405 24 6 0.000000167 0.000000473 -0.000001012 25 6 -0.000001290 -0.000000431 0.000005284 26 6 0.000000260 -0.000000226 -0.000001027 27 6 0.000000005 0.000002338 -0.000000613 28 6 0.000000112 0.000000888 -0.000000792 29 6 -0.000000104 0.000003433 -0.000000132 30 6 -0.000000079 0.000002724 -0.000000336 31 6 -0.000000463 0.000003801 0.000000182 32 1 0.000000618 -0.000001804 -0.000002373 33 1 -0.000000223 -0.000001617 0.000001645 34 1 0.000000028 -0.000003157 0.000000784 35 1 0.000000403 0.000002201 -0.000002583 36 1 0.000000584 0.000001338 -0.000003187 37 1 0.000000890 0.000000730 -0.000004422 38 1 -0.000000513 0.000001437 0.000001914 39 1 -0.000000262 0.000002617 0.000000472 40 1 0.000000414 -0.000002884 -0.000001016 41 1 -0.000000237 0.000002787 0.000000240 42 1 -0.000000348 -0.000004174 0.000003037 43 1 0.000000609 -0.000003418 -0.000001652 44 1 -0.000001322 0.000000411 0.000006218 45 1 0.000000392 -0.000001659 -0.000001313 46 1 -0.000000072 0.000002861 -0.000000537 47 1 0.000000119 0.000000305 -0.000000705 48 1 -0.000000353 0.000004847 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006218 RMS 0.000001819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000032 Search for a local minimum. Step number 236 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= -1.68D-11 DEPred=-1.62D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 7.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-1.17245246D-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= 1.41320464D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002643 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 -0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 -0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 0.00000 0.00000 0.00000 2.55155 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 -0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 -0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 -0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 -0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 -0.00000 0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 -0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 -0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 -0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 -0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 -0.00000 0.00000 -0.00000 -0.00000 1.86440 A3 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A4 1.91285 -0.00000 0.00000 -0.00000 -0.00000 1.91285 A5 2.26836 0.00000 0.00000 0.00000 0.00000 2.26836 A6 1.95327 0.00000 0.00000 -0.00000 -0.00000 1.95327 A7 1.79047 -0.00000 0.00000 -0.00000 -0.00000 1.79047 A8 1.79172 0.00000 0.00000 0.00000 0.00000 1.79172 A9 1.87204 -0.00000 0.00000 0.00000 0.00000 1.87204 A10 1.89699 -0.00000 0.00000 -0.00000 -0.00000 1.89699 A11 1.92939 0.00000 0.00000 -0.00000 -0.00000 1.92939 A12 1.92145 0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91219 -0.00000 0.00000 0.00000 0.00000 1.91219 A14 1.93088 -0.00000 0.00000 -0.00000 -0.00000 1.93088 A15 1.93906 -0.00000 0.00000 -0.00000 -0.00000 1.93906 A16 1.94826 0.00000 0.00000 -0.00000 -0.00000 1.94826 A17 1.85396 0.00000 0.00000 0.00000 0.00000 1.85396 A18 1.92373 -0.00000 0.00000 0.00000 0.00000 1.92373 A19 1.91261 0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.88394 -0.00000 0.00000 0.00000 0.00000 1.88394 A21 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A22 1.90162 0.00000 0.00000 -0.00000 -0.00000 1.90162 A23 1.88101 0.00000 0.00000 -0.00000 -0.00000 1.88101 A24 1.89125 0.00000 0.00000 -0.00000 -0.00000 1.89125 A25 1.95427 0.00000 0.00000 0.00000 0.00000 1.95427 A26 1.90673 0.00000 0.00000 0.00000 0.00000 1.90673 A27 2.13819 -0.00000 0.00000 -0.00000 -0.00000 2.13819 A28 2.11118 0.00000 0.00000 -0.00000 -0.00000 2.11118 A29 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 A30 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A31 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 A32 1.92164 -0.00000 0.00000 0.00000 0.00000 1.92164 A33 1.90154 0.00000 0.00000 -0.00000 -0.00000 1.90154 A34 1.89801 0.00000 0.00000 -0.00000 -0.00000 1.89801 A35 1.89487 -0.00000 0.00000 -0.00000 -0.00000 1.89487 A36 1.98688 0.00000 0.00000 0.00000 0.00000 1.98688 A37 2.11701 -0.00000 0.00000 0.00000 0.00000 2.11701 A38 2.17928 0.00000 0.00000 -0.00000 -0.00000 2.17928 A39 2.07532 0.00000 0.00000 -0.00000 -0.00000 2.07532 A40 2.04815 0.00000 0.00000 -0.00000 -0.00000 2.04815 A41 2.15969 -0.00000 0.00000 0.00000 0.00000 2.15969 A42 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A43 2.06007 -0.00000 0.00000 -0.00000 -0.00000 2.06007 A44 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A45 2.00006 0.00000 0.00000 0.00000 0.00000 2.00006 A46 2.07577 0.00000 0.00000 -0.00000 -0.00000 2.07577 A47 2.20735 -0.00000 0.00000 0.00000 0.00000 2.20735 A48 2.04396 0.00000 0.00000 -0.00000 -0.00000 2.04396 A49 2.11342 -0.00000 0.00000 -0.00000 -0.00000 2.11342 A50 2.12580 -0.00000 0.00000 0.00000 0.00000 2.12580 A51 2.06677 0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12228 -0.00000 0.00000 0.00000 0.00000 2.12228 A53 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A54 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A55 2.14138 -0.00000 0.00000 -0.00000 -0.00000 2.14138 A56 2.21589 0.00000 0.00000 0.00000 0.00000 2.21589 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10740 0.00000 0.00000 0.00000 0.00000 2.10740 A59 2.25156 0.00000 0.00000 -0.00000 -0.00000 2.25156 A60 2.06724 -0.00000 0.00000 0.00000 0.00000 2.06724 A61 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A62 2.13285 0.00000 0.00000 0.00000 0.00000 2.13285 A63 2.12396 0.00000 0.00000 0.00000 0.00000 2.12397 A64 2.08456 0.00000 0.00000 -0.00000 -0.00000 2.08456 A65 2.07466 -0.00000 0.00000 0.00000 0.00000 2.07466 A66 2.00363 -0.00000 0.00000 -0.00000 -0.00000 2.00363 A67 2.12317 -0.00000 0.00000 0.00000 0.00000 2.12317 A68 2.15637 0.00000 0.00000 0.00000 0.00000 2.15637 A69 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10857 A70 2.09974 0.00000 0.00000 -0.00000 -0.00000 2.09974 A71 2.07486 0.00000 0.00000 0.00000 0.00000 2.07486 A72 2.10908 -0.00000 0.00000 -0.00000 -0.00000 2.10908 A73 2.07370 -0.00000 0.00000 -0.00000 -0.00000 2.07370 A74 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A75 2.09040 0.00000 0.00000 -0.00000 -0.00000 2.09040 A76 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A77 2.09308 0.00000 0.00000 0.00000 0.00000 2.09308 A78 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A79 2.10072 -0.00000 0.00000 -0.00000 -0.00000 2.10072 A80 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A81 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A82 2.09419 -0.00000 0.00000 -0.00000 -0.00000 2.09419 A83 2.09518 -0.00000 0.00000 -0.00000 -0.00000 2.09518 A84 3.14188 0.00000 0.00000 -0.00000 -0.00000 3.14188 A85 3.14202 0.00000 0.00000 0.00000 0.00000 3.14203 D1 0.00568 -0.00000 0.00000 -0.00000 -0.00000 0.00568 D2 -3.13061 -0.00000 0.00000 -0.00000 -0.00000 -3.13061 D3 -0.00497 0.00000 0.00000 0.00000 0.00000 -0.00497 D4 3.13808 0.00000 0.00000 -0.00000 -0.00000 3.13807 D5 -2.89022 -0.00000 0.00000 0.00000 0.00000 -2.89022 D6 -0.81325 0.00000 0.00000 0.00000 0.00000 -0.81325 D7 1.30911 -0.00000 0.00000 0.00000 0.00000 1.30911 D8 3.02681 -0.00000 0.00000 -0.00000 -0.00000 3.02681 D9 0.01442 -0.00000 0.00000 -0.00000 -0.00000 0.01442 D10 -1.01124 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00714 D103 0.00222 -0.00000 0.00000 0.00000 0.00000 0.00222 D104 -3.13415 0.00000 0.00000 0.00000 0.00000 -3.13415 D105 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D106 0.00050 0.00000 0.00000 -0.00000 -0.00000 0.00050 D107 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D108 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D109 -0.00167 0.00000 0.00000 -0.00000 -0.00000 -0.00167 D110 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14042 D111 3.13478 -0.00000 0.00000 -0.00000 -0.00000 3.13477 D112 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D113 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D114 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D115 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D120 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-6.897371D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747131 -1.563769 2.599365 2 9 0 -3.557643 -0.956599 1.729438 3 9 0 -6.923127 -0.957283 -1.513401 4 8 0 -0.782899 0.324072 -1.209764 5 7 0 -2.191439 1.985879 0.816324 6 7 0 1.565464 -1.040962 0.233181 7 7 0 -1.983719 2.729466 -0.291388 8 7 0 -3.807493 3.454280 0.812028 9 7 0 8.668216 0.759187 -1.745513 10 6 0 -1.504155 -0.181159 -0.113048 11 6 0 -0.862872 -1.542498 0.272673 12 6 0 -1.381596 0.814060 1.060315 13 6 0 -2.968659 -0.393869 -0.487142 14 6 0 -0.774672 -2.470227 -0.935740 15 6 0 0.493707 -1.360424 0.886725 16 6 0 -3.929640 -0.773773 0.442635 17 6 0 -3.407229 -0.212328 -1.795938 18 6 0 2.658687 -0.932244 1.061407 19 6 0 -5.260512 -0.969847 0.133254 20 6 0 -4.733906 -0.398523 -2.159672 21 6 0 -3.287258 2.421205 1.450441 22 6 0 2.399405 -1.179313 2.382300 23 6 0 -5.637022 -0.774503 -1.183372 24 6 0 3.956218 -0.572928 0.480109 25 6 0 -2.977909 3.597054 -0.246113 26 6 0 5.120905 -0.526595 1.254014 27 6 0 4.038251 -0.267967 -0.882518 28 6 0 6.333174 -0.183659 0.688064 29 6 0 5.245802 0.075583 -1.460217 30 6 0 6.401966 0.119895 -0.675902 31 6 0 7.652148 0.472744 -1.265725 32 1 0 -1.515930 -1.984381 1.025817 33 1 0 -0.339403 1.116161 1.146247 34 1 0 -1.705982 0.376744 1.999343 35 1 0 -0.102080 -2.047211 -1.677525 36 1 0 -1.756509 -2.606834 -1.385809 37 1 0 -0.393722 -3.443816 -0.632892 38 1 0 -1.027703 1.259984 -1.300223 39 1 0 -2.679601 0.076267 -2.539475 40 1 0 -5.971674 -1.260251 0.890825 41 1 0 -5.066791 -0.256819 -3.176840 42 1 0 -3.654537 1.967384 2.355607 43 1 0 3.074143 -1.158207 3.220555 44 1 0 -3.100041 4.356484 -1.000052 45 1 0 5.085418 -0.764521 2.307512 46 1 0 3.138995 -0.303808 -1.478793 47 1 0 7.227504 -0.151518 1.293049 48 1 0 5.300189 0.310203 -2.513385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433567 0.000000 3 F 8.724422 4.673594 0.000000 4 O 4.518230 4.240075 6.279847 0.000000 5 N 4.941097 3.370233 6.039759 2.974999 0.000000 6 N 2.557699 5.337802 8.666818 3.075747 4.859645 7 N 5.851996 4.488657 6.283565 2.841004 1.350219 8 N 7.008566 4.512197 5.880194 4.799377 2.183541 9 N 9.328326 12.825398 15.687260 9.476281 11.224967 10 C 3.786435 2.865811 5.650541 1.406505 2.456042 11 C 2.829498 3.118851 6.345016 2.384974 3.809212 12 C 3.543194 2.884118 6.361623 2.398289 1.445178 13 C 4.970140 2.361523 4.124132 2.411466 2.822462 14 C 3.954051 4.139949 6.358160 2.807716 4.993380 15 C 1.743190 4.157726 7.805931 2.976998 4.291004 16 C 5.210352 1.351913 3.580603 3.719902 3.282783 17 C 6.197079 3.606222 3.605042 2.741976 3.624109 18 C 2.533413 6.252169 9.921765 4.310575 5.665618 19 C 6.521213 2.334039 2.340068 4.850459 4.315334 20 C 7.351735 4.101246 2.350015 4.127339 4.583237 21 C 5.785874 3.400074 5.780838 4.212656 1.338818 22 C 1.710243 5.996854 10.106206 5.028931 5.791940 23 C 7.462537 3.583495 1.340296 4.976955 4.846704 24 C 3.971303 7.626673 11.067157 5.110725 6.667400 25 C 6.971856 4.997464 6.157334 4.056983 2.084033 26 C 4.692078 8.702192 12.365387 6.453583 7.744319 27 C 4.963273 8.061894 11.001136 4.868376 6.839220 28 C 6.063138 9.975478 13.460106 7.382278 8.797294 29 C 6.277398 9.420189 12.212800 6.039016 8.009022 30 C 6.748277 10.302345 13.394768 7.207563 8.919374 31 C 8.171020 11.690742 14.647354 8.436542 10.174513 32 H 2.788264 2.391655 6.061381 3.296075 4.032761 33 H 3.236376 3.872146 7.397184 2.524853 2.072510 34 H 3.184867 2.297673 6.429433 3.339645 2.055364 35 H 4.387102 4.973706 6.909527 2.511035 5.181748 36 H 4.820562 3.958803 5.425057 3.093399 5.111904 37 H 3.909425 4.666610 7.042108 3.831609 5.900306 38 H 5.131316 4.526885 6.302202 0.971618 2.522098 39 H 6.390610 4.478994 4.486488 2.329596 3.891826 40 H 6.939278 2.573523 2.603335 5.817727 4.983280 41 H 8.299057 5.180616 2.589143 4.749585 5.407652 42 H 5.648287 2.991848 5.848640 4.864016 2.123768 43 H 2.442405 6.800343 11.063278 6.058189 6.587258 44 H 7.925020 5.990690 6.566250 4.655478 3.121626 45 H 4.420940 8.664501 12.603241 6.927728 7.920922 46 H 4.892840 7.454116 10.083379 3.980937 6.238891 47 H 6.759892 10.823954 14.448729 8.405760 9.670171 48 H 7.098050 9.902905 12.329475 6.221220 8.367756 6 7 8 9 10 6 N 0.000000 7 N 5.204614 0.000000 8 N 7.029292 2.251451 0.000000 9 N 7.589785 10.929785 13.017213 0.000000 10 C 3.206509 2.955253 4.401993 10.345352 0.000000 11 C 2.479902 4.452431 5.824903 10.010618 1.553470 12 C 3.579165 2.420420 3.594076 10.434289 1.543458 13 C 4.636364 3.280799 4.147256 11.761372 1.526422 14 C 2.980841 5.377155 6.881314 10.012641 2.539449 15 C 1.295314 4.924712 6.456569 8.845564 2.526196 16 C 5.505582 4.074074 4.245917 12.878040 2.557919 17 C 5.434302 3.597805 4.517268 12.114568 2.540626 18 C 1.375832 6.065485 7.817625 6.845011 4.390072 19 C 6.827078 4.960101 4.705836 14.160818 3.846155 20 C 6.769087 4.564902 4.953113 13.458406 3.829779 21 C 6.084179 2.197318 1.321159 12.486384 3.520831 22 C 2.309397 6.452824 7.903260 7.752071 4.739289 23 C 7.345300 5.140044 5.021096 14.398196 4.310248 24 C 2.448619 6.839873 8.752359 5.378740 5.506450 25 C 6.510236 1.320293 1.352130 12.080311 4.057654 26 C 3.734680 7.966548 9.785654 4.820146 6.773449 27 C 2.820812 6.752641 8.847729 4.820412 5.596239 28 C 4.865485 8.866585 10.774187 3.501953 7.878167 29 C 4.202280 7.789431 9.926774 3.501660 6.887867 30 C 5.056260 8.790758 10.842744 2.586243 7.931846 31 C 6.448701 9.944449 12.022063 1.159586 9.251710 32 H 3.318629 4.916727 5.905590 10.905240 2.132783 33 H 3.019170 2.715387 4.195969 9.467148 2.150700 34 H 3.978892 3.295434 3.911176 11.036040 2.194125 35 H 2.728376 5.317761 7.084798 9.208614 2.809903 36 H 4.013551 5.452107 6.765658 10.960583 2.750909 37 H 3.219037 6.383896 7.831051 10.050964 3.485432 38 H 3.790804 2.022645 4.123564 9.719049 1.926988 39 H 5.191956 3.546493 4.890367 11.396039 2.708411 40 H 7.568952 5.763614 5.188130 15.011821 4.704352 41 H 7.498662 5.171950 5.591883 13.846710 4.699459 42 H 6.387742 3.221642 2.148695 13.043356 3.915946 43 H 3.348770 7.282150 8.627454 7.722168 5.747029 44 H 7.240182 2.096561 2.144317 12.328346 4.891199 45 H 4.095039 8.302706 9.955834 5.620065 7.044281 46 H 2.439313 6.070658 8.223429 5.636788 4.841399 47 H 5.828647 9.780446 11.619136 3.483948 8.844199 48 H 4.828813 7.990333 10.192814 3.483507 7.232023 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053864 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166210 3.065171 1.390071 3.838189 4.484125 17 C 3.538680 3.648951 1.392209 3.573291 4.871561 18 C 3.660040 4.401530 5.861303 4.259336 2.213818 19 C 4.436959 4.368954 2.443201 4.849397 5.816469 20 C 4.712736 4.803817 2.431764 4.633088 6.126478 21 C 4.793300 2.523224 3.432255 5.994419 5.377192 22 C 3.901908 4.474053 6.137323 4.769761 2.429245 23 C 5.049989 5.066194 2.783843 5.155507 6.497265 24 C 4.920033 5.545505 6.994394 5.290151 3.574139 25 C 5.581892 3.464106 3.998206 6.491668 6.157275 26 C 6.148226 6.642093 8.275886 6.582595 4.716051 27 C 5.194219 5.858338 7.019185 5.293110 4.109437 28 C 7.334990 7.787919 9.378134 7.641113 5.960169 29 C 6.552633 7.128874 8.285206 6.557617 5.491144 30 C 7.512737 8.005008 9.386596 7.634158 6.288137 31 C 8.884449 9.334639 10.684510 8.932036 7.696546 32 H 1.090399 2.801875 2.632336 2.152491 2.108865 33 H 2.847037 1.088493 3.444000 4.169690 2.625813 34 H 2.715827 1.085470 2.893234 4.193721 3.015676 35 H 2.153325 4.161706 3.516792 1.086999 2.720664 36 H 2.163784 4.222156 2.678455 1.088682 3.432408 37 H 2.157582 4.687468 3.994211 1.088447 2.727139 38 H 3.217931 2.428216 2.676498 3.756507 3.736839 39 H 3.718747 3.897133 2.125242 3.561650 4.885981 40 H 5.153797 5.039872 3.415774 5.639966 6.466158 41 H 5.587937 5.716724 3.414003 5.323908 6.974930 42 H 4.944824 2.859055 3.758612 6.230488 5.517232 43 H 4.933333 5.330111 7.130686 5.814599 3.485155 44 H 6.436051 4.443753 4.779769 7.212175 7.011276 45 H 6.334665 6.772717 8.533207 6.911496 4.843299 46 H 4.540587 5.304003 6.188289 4.506114 3.702655 47 H 8.272253 8.666205 10.353238 8.624310 6.853508 48 H 7.012699 7.594172 8.542554 6.864670 6.119968 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619217 6.743740 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081500 2.420999 0.000000 21 C 3.411189 4.181969 6.837487 4.138592 4.803808 22 C 6.632011 7.218707 1.368586 7.986014 8.492542 23 C 2.357765 2.379759 8.595505 1.383266 1.382079 24 C 7.888504 7.715619 1.466493 9.231791 9.083893 25 C 4.525959 4.134932 7.348154 5.119647 4.765487 26 C 9.090203 9.062563 2.502832 10.451144 10.430099 27 C 8.093155 7.501507 2.474531 9.380375 8.865603 28 C 10.282695 10.052191 3.768504 11.633549 11.429612 29 C 9.409091 8.664327 3.750662 10.677767 10.015418 30 C 10.430332 9.878520 4.258800 11.741195 11.246242 31 C 11.773279 11.093253 5.685437 13.068091 12.448798 32 H 2.762547 3.831381 4.305309 3.980935 4.797672 33 H 4.117854 4.453414 3.632038 5.440120 5.703949 34 H 2.948166 4.200643 4.652258 4.234416 5.202574 35 H 4.557075 3.782172 4.045582 5.572168 4.940086 36 H 3.380209 2.937131 5.318559 4.155156 3.786871 37 H 4.559452 4.569072 4.300679 5.512999 5.517434 38 H 3.949046 2.841757 4.896185 4.994365 4.150330 39 H 3.343374 1.079620 6.517727 3.859915 2.142392 40 H 2.146494 3.859172 8.638276 1.078888 3.402966 41 H 3.828962 2.159402 8.837531 3.391557 1.079593 42 H 3.353966 4.695490 7.066795 4.018126 5.210595 43 H 7.544375 8.250337 2.210335 8.890072 9.512602 44 H 5.393433 4.647778 8.085988 5.858482 5.159876 45 H 9.205928 9.448189 2.733118 10.573922 10.793925 46 H 7.340187 6.554541 2.660497 8.578696 7.902856 47 H 11.206795 11.074434 4.640827 12.568426 12.452213 48 H 9.752066 8.752537 4.615230 10.962282 10.065310 21 22 23 24 25 21 C 0.000000 22 C 6.794868 0.000000 23 C 4.761398 8.801253 0.000000 24 C 7.897741 2.531739 9.738484 0.000000 25 C 2.087250 7.657529 5.201908 8.123932 0.000000 26 C 8.912088 3.017554 11.033373 1.399133 9.211171 27 C 8.144779 3.765024 9.693194 1.398743 8.035541 28 C 9.995962 4.397306 12.130003 2.417580 10.092708 29 C 9.315954 4.943853 10.919486 2.418359 9.027970 30 C 10.183242 5.202022 12.082827 2.792498 10.012862 31 C 11.438735 6.605202 13.347826 4.219155 11.126502 32 H 4.767294 4.221141 4.829878 5.677535 5.908266 33 H 3.238136 3.781282 6.088227 4.663595 3.880106 34 H 2.642262 4.407059 5.187304 5.938893 4.126775 35 H 6.316349 4.846943 5.700839 4.826870 6.494387 36 H 5.972326 5.788617 4.296138 6.344579 6.424870 37 H 6.863767 4.692645 5.909354 5.329423 7.510092 38 H 3.744353 5.590726 5.039704 5.600769 3.221235 39 H 4.667699 7.183081 3.362910 7.319388 4.212415 40 H 4.590465 8.503294 2.156441 9.960127 5.817961 41 H 5.634738 9.354096 2.137071 9.741042 5.273038 42 H 1.077113 6.822948 4.896179 8.239797 3.143660 43 H 7.510853 1.076284 9.768634 2.937797 8.441424 44 H 3.128142 8.504661 5.726858 8.733886 1.077067 45 H 8.999174 2.718881 11.276396 2.156665 9.516386 46 H 7.569864 4.027597 8.793595 2.139527 7.358855 47 H 10.826074 5.055034 13.115518 3.397023 10.980495 48 H 9.690846 5.882256 11.071048 3.398115 9.190801 26 27 28 29 30 26 C 0.000000 27 C 2.409107 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446643 1.426657 32 H 6.798882 6.118557 8.060093 7.492986 8.367610 33 H 5.703089 5.019517 6.813424 6.250678 7.053993 34 H 6.926610 6.458869 8.164651 7.770879 8.541763 35 H 6.179463 4.576034 7.105021 5.757892 6.928362 36 H 7.654730 6.269198 8.695729 7.498884 8.631323 37 H 6.517799 5.458087 7.591092 6.698871 7.673542 38 H 6.893575 5.307825 7.760148 6.386335 7.542516 39 H 8.694936 6.927737 9.576779 7.998551 9.270904 40 H 11.122746 10.214106 12.353519 11.538788 12.548561 41 H 11.112804 9.389667 12.037527 10.459774 11.744317 42 H 9.189223 8.640673 10.351910 9.866887 10.664731 43 H 2.907826 4.307811 4.240818 5.305466 5.281129 44 H 9.823911 8.506150 10.604159 9.391005 10.408741 45 H 1.080614 3.394026 2.125301 3.863583 3.378793 46 H 3.383169 1.079579 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764337 0.000000 33 H 8.372364 3.318445 0.000000 34 H 9.911836 2.561012 1.772583 0.000000 35 H 8.163811 3.051389 4.246991 4.686941 0.000000 36 H 9.900558 2.502252 4.720189 4.512599 1.770709 37 H 8.970838 2.478027 4.895066 4.821552 1.768282 38 H 8.715546 4.021782 2.545518 3.482429 3.454949 39 H 10.417518 4.279218 4.488035 4.651784 3.449019 40 H 13.901888 4.516220 6.118419 4.701563 6.455065 41 H 12.882393 5.766750 6.551516 6.203975 5.486511 42 H 11.966165 4.685982 3.630048 2.540458 6.708433 43 H 6.613988 5.154436 4.596498 5.166917 5.905074 44 H 11.435191 6.842523 4.767329 5.174757 7.103101 45 H 4.570224 6.834369 5.857831 6.893516 6.666029 46 H 4.584428 5.546685 4.583274 6.002865 3.685582 47 H 2.667837 8.937473 7.673762 8.976919 8.132697 48 H 2.667355 8.015643 6.771076 8.334001 5.953198 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935830 4.793016 0.000000 39 H 3.063017 4.609913 2.380273 0.000000 40 H 4.976340 6.180876 5.966165 4.938723 0.000000 41 H 4.437153 6.202113 4.704957 2.493162 4.286208 42 H 6.206785 6.988929 4.556947 5.337476 4.234659 43 H 6.830250 5.665610 6.565837 8.234528 9.341566 44 H 7.102231 8.264603 3.738048 4.568025 6.585545 45 H 7.990413 6.770935 7.381370 9.192156 11.158496 46 H 5.410964 4.801592 4.454066 5.926683 9.462249 47 H 9.691096 8.522415 8.767316 10.625011 13.251768 48 H 7.718647 7.074569 6.512761 7.983261 11.878967 41 42 43 44 45 41 H 0.000000 42 H 6.127765 0.000000 43 H 10.392977 7.469444 0.000000 44 H 5.467090 4.156406 9.292249 0.000000 45 H 11.550032 9.157097 2.243627 10.206195 0.000000 46 H 8.379768 8.124839 4.776826 7.802121 4.282163 47 H 13.082075 11.137216 4.688188 11.499503 2.448150 48 H 10.403652 10.326686 6.323731 9.445974 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901093 0.0620184 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3316849997 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2918695176 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3390 3102. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 3314 2778. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000756 -0.000003318 -0.000002116 2 9 0.000000372 -0.000003296 -0.000000852 3 9 0.000000156 0.000000049 -0.000000488 4 8 -0.000000197 0.000001277 0.000000682 5 7 -0.000000269 -0.000001430 0.000002829 6 7 0.000000341 0.000000137 -0.000001522 7 7 -0.000000989 -0.000000418 0.000004000 8 7 -0.000001172 -0.000002039 0.000005135 9 7 -0.000000391 0.000004830 0.000000364 10 6 0.000000017 -0.000000210 -0.000000023 11 6 0.000000385 -0.000000569 -0.000001856 12 6 -0.000000233 -0.000001633 0.000001382 13 6 -0.000000024 -0.000000241 -0.000000204 14 6 0.000000594 0.000000959 -0.000003146 15 6 0.000000227 -0.000001062 -0.000001585 16 6 0.000000168 -0.000001776 -0.000000553 17 6 -0.000000111 0.000001415 0.000000209 18 6 0.000000367 -0.000000732 -0.000001145 19 6 0.000000423 -0.000001664 -0.000000577 20 6 -0.000000106 0.000001527 0.000000042 21 6 -0.000000602 -0.000003100 0.000003615 22 6 0.000000533 -0.000002417 -0.000001647 23 6 -0.000000012 -0.000000015 -0.000000549 24 6 0.000000280 0.000000480 -0.000000880 25 6 -0.000000778 -0.000000588 0.000005244 26 6 0.000000232 -0.000000231 -0.000000981 27 6 -0.000000058 0.000002308 -0.000000693 28 6 0.000000042 0.000000842 -0.000000448 29 6 -0.000000308 0.000003413 -0.000000360 30 6 -0.000000111 0.000002754 -0.000000303 31 6 -0.000000165 0.000003777 0.000000039 32 1 0.000000648 -0.000001778 -0.000002413 33 1 -0.000000270 -0.000001646 0.000001677 34 1 0.000000059 -0.000003153 0.000000759 35 1 0.000000419 0.000002202 -0.000002597 36 1 0.000000614 0.000001356 -0.000003163 37 1 0.000000886 0.000000733 -0.000004411 38 1 -0.000000521 0.000001439 0.000001906 39 1 -0.000000296 0.000002615 0.000000491 40 1 0.000000367 -0.000002892 -0.000001024 41 1 -0.000000236 0.000002789 0.000000229 42 1 -0.000000385 -0.000004170 0.000003131 43 1 0.000000555 -0.000003414 -0.000001741 44 1 -0.000001360 0.000000481 0.000006175 45 1 0.000000403 -0.000001605 -0.000001402 46 1 -0.000000059 0.000002836 -0.000000560 47 1 0.000000141 0.000000343 -0.000000711 48 1 -0.000000330 0.000004834 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006175 RMS 0.000001818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000051 Search for a local minimum. Step number 237 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 237 DE= 7.73D-12 DEPred=-6.90D-12 R=-1.12D+00 Trust test=-1.12D+00 RLast= 8.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-3.52065436D-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= 1.41320463D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004273 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 -0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55155 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 -0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 -0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 -0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 -0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 0.00000 0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 0.00000 0.00000 0.00000 0.00000 2.64378 R48 2.04131 0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 0.00000 0.00000 0.00000 0.00000 1.56033 A2 1.86440 -0.00000 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 0.000043 0.000004 NO Predicted change in Energy=-1.839529D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747130 -1.563773 2.599353 2 9 0 -3.557642 -0.956616 1.729432 3 9 0 -6.923130 -0.957277 -1.513402 4 8 0 -0.782902 0.324086 -1.209762 5 7 0 -2.191443 1.985876 0.816341 6 7 0 1.565466 -1.040962 0.233171 7 7 0 -1.983728 2.729470 -0.291365 8 7 0 -3.807502 3.454272 0.812058 9 7 0 8.668230 0.759163 -1.745508 10 6 0 -1.504157 -0.181154 -0.113049 11 6 0 -0.862871 -1.542496 0.272660 12 6 0 -1.381599 0.814056 1.060322 13 6 0 -2.968661 -0.393864 -0.487143 14 6 0 -0.774669 -2.470214 -0.935762 15 6 0 0.493708 -1.360424 0.886713 16 6 0 -3.929640 -0.773780 0.442631 17 6 0 -3.407234 -0.212311 -1.795936 18 6 0 2.658687 -0.932242 1.061399 19 6 0 -5.260512 -0.969853 0.133250 20 6 0 -4.733911 -0.398505 -2.159671 21 6 0 -3.287264 2.421193 1.450462 22 6 0 2.399403 -1.179312 2.382292 23 6 0 -5.637025 -0.774497 -1.183374 24 6 0 3.956221 -0.572928 0.480104 25 6 0 -2.977919 3.597057 -0.246082 26 6 0 5.120892 -0.526519 1.254029 27 6 0 4.038274 -0.268048 -0.882540 28 6 0 6.333164 -0.183590 0.688082 29 6 0 5.245828 0.075494 -1.460237 30 6 0 6.401975 0.119881 -0.675902 31 6 0 7.652161 0.472723 -1.265723 32 1 0 -1.515928 -1.984386 1.025799 33 1 0 -0.339406 1.116157 1.146257 34 1 0 -1.705984 0.376731 1.999347 35 1 0 -0.102074 -2.047192 -1.677540 36 1 0 -1.756505 -2.606814 -1.385835 37 1 0 -0.393721 -3.443806 -0.632920 38 1 0 -1.027709 1.259997 -1.300215 39 1 0 -2.679608 0.076294 -2.539472 40 1 0 -5.971673 -1.260266 0.890818 41 1 0 -5.066798 -0.256791 -3.176837 42 1 0 -3.654539 1.967365 2.355626 43 1 0 3.074141 -1.158212 3.220547 44 1 0 -3.100054 4.356492 -1.000016 45 1 0 5.085390 -0.764375 2.307542 46 1 0 3.139030 -0.303946 -1.478830 47 1 0 7.227481 -0.151388 1.293083 48 1 0 5.300229 0.310051 -2.513418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433562 0.000000 3 F 8.724419 4.673594 0.000000 4 O 4.518226 4.240076 6.279848 0.000000 5 N 4.941088 3.370237 6.039761 2.975001 0.000000 6 N 2.557699 5.337804 8.666821 3.075751 4.859651 7 N 5.851989 4.488659 6.283563 2.841005 1.350219 8 N 7.008557 4.512199 5.880193 4.799378 2.183541 9 N 9.328326 12.825407 15.687274 9.476298 11.224990 10 C 3.786431 2.865812 5.650542 1.406505 2.456043 11 C 2.829498 3.118851 6.345016 2.384973 3.809213 12 C 3.543187 2.884121 6.361623 2.398289 1.445177 13 C 4.970136 2.361524 4.124132 2.411467 2.822464 14 C 3.954055 4.139949 6.358162 2.807713 4.993381 15 C 1.743189 4.157725 7.805932 2.976997 4.291004 16 C 5.210347 1.351913 3.580603 3.719903 3.282787 17 C 6.197077 3.606222 3.605042 2.741977 3.624109 18 C 2.533413 6.252169 9.921767 4.310577 5.665619 19 C 6.521210 2.334039 2.340068 4.850459 4.315337 20 C 7.351733 4.101246 2.350015 4.127340 4.583237 21 C 5.785865 3.400077 5.780836 4.212657 1.338818 22 C 1.710243 5.996850 10.106204 5.028928 5.791933 23 C 7.462535 3.583495 1.340296 4.976956 4.846705 24 C 3.971303 7.626675 11.067162 5.110731 6.667407 25 C 6.971847 4.997467 6.157333 4.056984 2.084032 26 C 4.692077 8.702181 12.365383 6.453571 7.744285 27 C 4.963275 8.061914 11.001154 4.868412 6.839280 28 C 6.063137 9.975471 13.460106 7.382272 8.797270 29 C 6.277400 9.420208 12.212820 6.039050 8.009080 30 C 6.748278 10.302352 13.394779 7.207577 8.919393 31 C 8.171020 11.690751 14.647367 8.436558 10.174535 32 H 2.788265 2.391653 6.061380 3.296074 4.032763 33 H 3.236367 3.872148 7.397184 2.524855 2.072510 34 H 3.184860 2.297675 6.429432 3.339645 2.055364 35 H 4.387101 4.973708 6.909535 2.511036 5.181752 36 H 4.820565 3.958805 5.425059 3.093393 5.111903 37 H 3.909432 4.666607 7.042106 3.831608 5.900306 38 H 5.131312 4.526886 6.302202 0.971618 2.522100 39 H 6.390608 4.478994 4.486488 2.329597 3.891824 40 H 6.939275 2.573523 2.603334 5.817728 4.983285 41 H 8.299056 5.180616 2.589144 4.749586 5.407651 42 H 5.648277 2.991852 5.848640 4.864017 2.123768 43 H 2.442404 6.800339 11.063276 6.058186 6.587251 44 H 7.925012 5.990692 6.566248 4.655479 3.121625 45 H 4.420938 8.664478 12.603229 6.927700 7.920850 46 H 4.892844 7.454150 10.083407 3.981002 6.238994 47 H 6.759890 10.823940 14.448723 8.405744 9.670125 48 H 7.098053 9.902935 12.329504 6.221270 8.367846 6 7 8 9 10 6 N 0.000000 7 N 5.204620 0.000000 8 N 7.029298 2.251452 0.000000 9 N 7.589788 10.929815 13.017244 0.000000 10 C 3.206513 2.955252 4.401993 10.345365 0.000000 11 C 2.479903 4.452430 5.824902 10.010621 1.553470 12 C 3.579171 2.420419 3.594076 10.434307 1.543459 13 C 4.636367 3.280798 4.147256 11.761386 1.526422 14 C 2.980838 5.377154 6.881314 10.012637 2.539450 15 C 1.295314 4.924712 6.456569 8.845567 2.526197 16 C 5.505584 4.074075 4.245918 12.878051 2.557920 17 C 5.434306 3.597802 4.517265 12.114584 2.540626 18 C 1.375832 6.065487 7.817627 6.845012 4.390073 19 C 6.827080 4.960101 4.705837 14.160830 3.846156 20 C 6.769091 4.564899 4.953110 13.458421 3.829780 21 C 6.084185 2.197318 1.321159 12.486409 3.520830 22 C 2.309396 6.452817 7.903253 7.752071 4.739286 23 C 7.345304 5.140043 5.021094 14.398210 4.310249 24 C 2.448620 6.839882 8.752367 5.378740 5.506455 25 C 6.510242 1.320293 1.352131 12.080344 4.057653 26 C 3.734683 7.966513 9.785615 4.820146 6.773438 27 C 2.820812 6.752711 8.847798 4.820412 5.596267 28 C 4.865488 8.866562 10.774160 3.501954 7.878161 29 C 4.202281 7.789501 9.926845 3.501660 6.887894 30 C 5.056262 8.790781 10.842768 2.586243 7.931857 31 C 6.448703 9.944477 12.022091 1.159586 9.251723 32 H 3.318629 4.916726 5.905590 10.905241 2.132782 33 H 3.019176 2.715388 4.195970 9.467167 2.150701 34 H 3.978896 3.295434 3.911175 11.036055 2.194125 35 H 2.728370 5.317763 7.084801 9.208609 2.809906 36 H 4.013548 5.452102 6.765655 10.960578 2.750907 37 H 3.219036 6.383895 7.831050 10.050959 3.485432 38 H 3.790810 2.022647 4.123565 9.719072 1.926988 39 H 5.191961 3.546488 4.890362 11.396057 2.708411 40 H 7.568954 5.763615 5.188131 15.011831 4.704352 41 H 7.498666 5.171945 5.591878 13.846727 4.699460 42 H 6.387747 3.221642 2.148695 13.043378 3.915946 43 H 3.348770 7.282145 8.627447 7.722167 5.747027 44 H 7.240188 2.096561 2.144317 12.328383 4.891198 45 H 4.095044 8.302633 9.955752 5.620065 7.044256 46 H 2.439312 6.070777 8.223545 5.636787 4.841449 47 H 5.828650 9.780398 11.619080 3.483949 8.844184 48 H 4.828814 7.990441 10.192924 3.483507 7.232063 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524379 0.000000 14 C 1.526015 3.890905 3.053865 0.000000 15 C 1.500173 2.876679 3.848340 2.482303 0.000000 16 C 3.166210 3.065172 1.390071 3.838190 4.484124 17 C 3.538681 3.648950 1.392209 3.573293 4.871562 18 C 3.660040 4.401531 5.861304 4.259336 2.213818 19 C 4.436959 4.368955 2.443201 4.849398 5.816468 20 C 4.712738 4.803817 2.431764 4.633091 6.126479 21 C 4.793300 2.523224 3.432254 5.994419 5.377192 22 C 3.901908 4.474047 6.137320 4.769763 2.429245 23 C 5.049990 5.066194 2.783843 5.155510 6.497266 24 C 4.920035 5.545512 6.994400 5.290150 3.574140 25 C 5.581892 3.464105 3.998205 6.491667 6.157275 26 C 6.148229 6.642067 8.275878 6.582612 4.716053 27 C 5.194220 5.858385 7.019210 5.293088 4.109439 28 C 7.334993 7.787902 9.378130 7.641126 5.960171 29 C 6.552635 7.128918 8.285230 6.557597 5.491145 30 C 7.512740 8.005022 9.386607 7.634156 6.288139 31 C 8.884453 9.334656 10.684523 8.932033 7.696548 32 H 1.090399 2.801877 2.632335 2.152491 2.108865 33 H 2.847038 1.088493 3.444001 4.169690 2.625813 34 H 2.715827 1.085470 2.893234 4.193722 3.015677 35 H 2.153326 4.161709 3.516797 1.086999 2.720662 36 H 2.163783 4.222155 2.678454 1.088682 3.432407 37 H 2.157582 4.687469 3.994210 1.088447 2.727141 38 H 3.217930 2.428217 2.676498 3.756505 3.736840 39 H 3.718749 3.897132 2.125242 3.561654 4.885984 40 H 5.153798 5.039874 3.415774 5.639967 6.466158 41 H 5.587939 5.716723 3.414003 5.323911 6.974931 42 H 4.944824 2.859054 3.758613 6.230489 5.517231 43 H 4.933333 5.330106 7.130684 5.814601 3.485154 44 H 6.436050 4.443752 4.779768 7.212174 7.011276 45 H 6.334669 6.772662 8.533188 6.911527 4.843302 46 H 4.540588 5.304084 6.188330 4.506071 3.702657 47 H 8.272257 8.666170 10.353227 8.624332 6.853510 48 H 7.012700 7.594239 8.542590 6.864638 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619218 6.743743 0.000000 19 C 1.380356 2.780336 7.973494 0.000000 20 C 2.749484 1.388180 8.081502 2.420999 0.000000 21 C 3.411191 4.181966 6.837488 4.138592 4.803805 22 C 6.632008 7.218706 1.368586 7.986011 8.492541 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888508 7.715625 1.466494 9.231795 9.083900 25 C 4.525960 4.134929 7.348156 5.119648 4.765485 26 C 9.090195 9.062558 2.502832 10.451136 10.430095 27 C 8.093176 7.501532 2.474532 9.380393 8.865625 28 C 10.282690 10.052190 3.768504 11.633545 11.429612 29 C 9.409112 8.664353 3.750664 10.677787 10.015441 30 C 10.430341 9.878533 4.258800 11.741204 11.246255 31 C 11.773290 11.093269 5.685438 13.068102 12.448813 32 H 2.762546 3.831381 4.305309 3.980934 4.797672 33 H 4.117856 4.453414 3.632039 5.440120 5.703949 34 H 2.948167 4.200642 4.652259 4.234416 5.202573 35 H 4.557079 3.782181 4.045578 5.572173 4.940095 36 H 3.380210 2.937130 5.318559 4.155157 3.786872 37 H 4.559449 4.569073 4.300683 5.512995 5.517434 38 H 3.949047 2.841755 4.896187 4.994365 4.150329 39 H 3.343374 1.079620 6.517731 3.859914 2.142392 40 H 2.146495 3.859172 8.638277 1.078888 3.402966 41 H 3.828963 2.159402 8.837533 3.391557 1.079594 42 H 3.353969 4.695489 7.066794 4.018128 5.210594 43 H 7.544372 8.250336 2.210335 8.890069 9.512601 44 H 5.393434 4.647774 8.085990 5.858483 5.159872 45 H 9.205909 9.448173 2.733119 10.573905 10.793912 46 H 7.340222 6.554581 2.660498 8.578727 7.902891 47 H 11.206783 11.074426 4.640828 12.568415 12.452207 48 H 9.752098 8.752574 4.615231 10.962311 10.065344 21 22 23 24 25 21 C 0.000000 22 C 6.794860 0.000000 23 C 4.761397 8.801252 0.000000 24 C 7.897749 2.531738 9.738489 0.000000 25 C 2.087250 7.657522 5.201908 8.123941 0.000000 26 C 8.912053 3.017552 11.033368 1.399133 9.211132 27 C 8.144840 3.765026 9.693214 1.398743 8.035613 28 C 9.995937 4.397304 12.130002 2.417581 10.092681 29 C 9.316015 4.943854 10.919507 2.418359 9.028044 30 C 10.183262 5.202022 12.082838 2.792498 10.012887 31 C 11.438759 6.605202 13.347839 4.219155 11.126532 32 H 4.767294 4.221142 4.829878 5.677536 5.908266 33 H 3.238136 3.781274 6.088228 4.663601 3.880106 34 H 2.642261 4.407053 5.187304 5.938898 4.126774 35 H 6.316352 4.846941 5.700846 4.826866 6.494390 36 H 5.972324 5.788619 4.296139 6.344577 6.424866 37 H 6.863766 4.692652 5.909353 5.329424 7.510091 38 H 3.744354 5.590722 5.039704 5.600777 3.221236 39 H 4.667695 7.183081 3.362910 7.319396 4.212410 40 H 4.590468 8.503292 2.156440 9.960131 5.817963 41 H 5.634735 9.354096 2.137071 9.741048 5.273033 42 H 1.077113 6.822940 4.896180 8.239802 3.143660 43 H 7.510846 1.076284 9.768632 2.937797 8.441417 44 H 3.128142 8.504654 5.726857 8.733896 1.077067 45 H 8.999099 2.718876 11.276382 2.156665 9.516304 46 H 7.569967 4.027601 8.793626 2.139527 7.358978 47 H 10.826024 5.055030 13.115510 3.397024 10.980440 48 H 9.690940 5.882259 11.071079 3.398115 9.190917 26 27 28 29 30 26 C 0.000000 27 C 2.409107 0.000000 28 C 1.381122 2.782177 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798886 6.118556 8.060097 7.492985 8.367611 33 H 5.703057 5.019573 6.813402 6.250730 7.054009 34 H 6.926586 6.458909 8.164635 7.770917 8.541775 35 H 6.179476 4.576009 7.105031 5.757870 6.928357 36 H 7.654744 6.269178 8.695740 7.498865 8.631319 37 H 6.517830 5.458052 7.591116 6.698839 7.673539 38 H 6.893555 5.307877 7.760136 6.386385 7.542535 39 H 8.694931 6.927765 9.576779 7.998580 9.270919 40 H 11.122739 10.214124 12.353516 11.538806 12.548569 41 H 11.112801 9.389688 12.037528 10.459798 11.744331 42 H 9.189188 8.640727 10.351885 9.866941 10.664748 43 H 2.907821 4.307814 4.240813 5.305468 5.281128 44 H 9.823872 8.506226 10.604131 9.391085 10.408769 45 H 1.080614 3.394026 2.125300 3.863584 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372383 3.318446 0.000000 34 H 9.911849 2.561013 1.772582 0.000000 35 H 8.163805 3.051389 4.246991 4.686942 0.000000 36 H 9.900554 2.502254 4.720188 4.512599 1.770709 37 H 8.970834 2.478025 4.895068 4.821552 1.768282 38 H 8.715568 4.021781 2.545520 3.482430 3.454950 39 H 10.417535 4.279219 4.488035 4.651783 3.449029 40 H 13.901898 4.516219 6.118421 4.701564 6.455069 41 H 12.882408 5.766750 6.551516 6.203974 5.486521 42 H 11.966185 4.685983 3.630047 2.540457 6.708436 43 H 6.613988 5.154436 4.596491 5.166911 5.905072 44 H 11.435225 6.842522 4.767329 5.174756 7.103104 45 H 4.570224 6.834376 5.857764 6.893466 6.666055 46 H 4.584428 5.546682 4.583371 6.002932 3.685532 47 H 2.667837 8.937478 7.673721 8.976887 8.132714 48 H 2.667356 8.015641 6.771153 8.334057 5.953164 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935823 4.793014 0.000000 39 H 3.063015 4.609915 2.380270 0.000000 40 H 4.976343 6.180872 5.966166 4.938722 0.000000 41 H 4.437154 6.202114 4.704954 2.493162 4.286208 42 H 6.206785 6.988928 4.556948 5.337474 4.234664 43 H 6.830252 5.665617 6.565835 8.234527 9.341563 44 H 7.102225 8.264602 3.738049 4.568019 6.585546 45 H 7.990441 6.770992 7.381326 9.192141 11.158480 46 H 5.410925 4.801522 4.454160 5.926727 9.462278 47 H 9.691115 8.522454 8.767289 10.625004 13.251758 48 H 7.718617 7.074517 6.512838 7.983302 11.878994 41 42 43 44 45 41 H 0.000000 42 H 6.127764 0.000000 43 H 10.392976 7.469435 0.000000 44 H 5.467084 4.156406 9.292243 0.000000 45 H 11.550020 9.157024 2.243616 10.206111 0.000000 46 H 8.379801 8.124931 4.776832 7.802250 4.282164 47 H 13.082070 11.137166 4.688181 11.499445 2.448149 48 H 10.403686 10.326769 6.323735 9.446101 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901099 0.0620182 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3310702411 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2912547657 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2563. Iteration 1 A*A^-1 deviation from orthogonality is 3.67D-15 for 1329 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2563. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3101 590. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000551 -0.000003133 -0.000001928 2 9 0.000000432 -0.000003358 -0.000000784 3 9 0.000000007 0.000000037 -0.000000597 4 8 -0.000000304 0.000001597 0.000000559 5 7 -0.000000840 -0.000002037 0.000002907 6 7 0.000000240 0.000000146 -0.000001312 7 7 -0.000000716 0.000000080 0.000004150 8 7 -0.000000799 -0.000002164 0.000004976 9 7 -0.000000462 0.000004673 0.000000412 10 6 -0.000000036 -0.000000392 0.000000138 11 6 0.000000482 -0.000000641 -0.000001857 12 6 -0.000000123 -0.000001964 0.000001302 13 6 0.000000103 -0.000000163 -0.000000054 14 6 0.000000579 0.000001080 -0.000002999 15 6 0.000000635 -0.000001087 -0.000001833 16 6 0.000000385 -0.000001587 -0.000000617 17 6 -0.000000112 0.000001422 0.000000149 18 6 0.000000381 -0.000000558 -0.000001448 19 6 0.000000011 -0.000001700 -0.000000848 20 6 -0.000000091 0.000001532 -0.000000016 21 6 -0.000000313 -0.000002772 0.000003764 22 6 0.000000456 -0.000002654 -0.000001693 23 6 0.000000257 -0.000000049 -0.000000171 24 6 0.000000025 0.000000460 -0.000001129 25 6 -0.000001276 -0.000000531 0.000004940 26 6 0.000000227 -0.000000197 -0.000001101 27 6 -0.000000025 0.000002301 -0.000000407 28 6 0.000000099 0.000000895 -0.000000891 29 6 -0.000000069 0.000003425 -0.000000115 30 6 -0.000000168 0.000002616 -0.000000193 31 6 -0.000000211 0.000004029 0.000000035 32 1 0.000000609 -0.000001837 -0.000002317 33 1 -0.000000227 -0.000001625 0.000001606 34 1 0.000000033 -0.000003165 0.000000810 35 1 0.000000387 0.000002200 -0.000002578 36 1 0.000000559 0.000001319 -0.000003214 37 1 0.000000907 0.000000708 -0.000004434 38 1 -0.000000446 0.000001403 0.000001881 39 1 -0.000000258 0.000002613 0.000000445 40 1 0.000000469 -0.000002879 -0.000001002 41 1 -0.000000247 0.000002786 0.000000254 42 1 -0.000000416 -0.000004195 0.000003045 43 1 0.000000609 -0.000003428 -0.000001639 44 1 -0.000001375 0.000000444 0.000006242 45 1 0.000000380 -0.000001666 -0.000001256 46 1 -0.000000095 0.000002861 -0.000000558 47 1 0.000000124 0.000000311 -0.000000719 48 1 -0.000000338 0.000004842 0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006242 RMS 0.000001820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000055 Search for a local minimum. Step number 238 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 238 DE= -7.73D-12 DEPred=-1.84D-11 R= 4.20D-01 Trust test= 4.20D-01 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-3.58879758D-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= 1.41320464D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002524 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 -0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 -0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 -0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 -0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 -0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 -0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 -0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 -0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 -0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 0.00000 0.00000 0.00000 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0.00714 D103 0.00222 -0.00000 0.00000 0.00000 0.00000 0.00222 D104 -3.13415 0.00000 0.00000 0.00000 0.00000 -3.13415 D105 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D106 0.00050 0.00000 0.00000 -0.00000 -0.00000 0.00050 D107 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D108 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D109 -0.00167 0.00000 0.00000 -0.00000 -0.00000 -0.00167 D110 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D111 3.13478 0.00000 0.00000 -0.00000 -0.00000 3.13478 D112 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D113 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D114 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D115 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D120 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D124 -0.00141 0.00000 0.00000 -0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-8.578176D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747131 -1.563769 2.599360 2 9 0 -3.557643 -0.956608 1.729435 3 9 0 -6.923128 -0.957282 -1.513402 4 8 0 -0.782900 0.324079 -1.209763 5 7 0 -2.191442 1.985877 0.816331 6 7 0 1.565465 -1.040962 0.233177 7 7 0 -1.983722 2.729468 -0.291377 8 7 0 -3.807497 3.454277 0.812039 9 7 0 8.668222 0.759175 -1.745512 10 6 0 -1.504156 -0.181157 -0.113048 11 6 0 -0.862872 -1.542497 0.272668 12 6 0 -1.381598 0.814058 1.060319 13 6 0 -2.968660 -0.393867 -0.487142 14 6 0 -0.774671 -2.470221 -0.935749 15 6 0 0.493708 -1.360423 0.886720 16 6 0 -3.929640 -0.773777 0.442633 17 6 0 -3.407231 -0.212320 -1.795937 18 6 0 2.658687 -0.932243 1.061404 19 6 0 -5.260512 -0.969851 0.133252 20 6 0 -4.733908 -0.398515 -2.159672 21 6 0 -3.287262 2.421200 1.450449 22 6 0 2.399404 -1.179312 2.382297 23 6 0 -5.637023 -0.774501 -1.183373 24 6 0 3.956219 -0.572928 0.480107 25 6 0 -2.977913 3.597056 -0.246101 26 6 0 5.120900 -0.526564 1.254020 27 6 0 4.038260 -0.268000 -0.882527 28 6 0 6.333170 -0.183631 0.688071 29 6 0 5.245813 0.075546 -1.460225 30 6 0 6.401970 0.119889 -0.675902 31 6 0 7.652154 0.472735 -1.265725 32 1 0 -1.515929 -1.984383 1.025810 33 1 0 -0.339405 1.116159 1.146252 34 1 0 -1.705984 0.376738 1.999345 35 1 0 -0.102080 -2.047202 -1.677532 36 1 0 -1.756508 -2.606827 -1.385818 37 1 0 -0.393719 -3.443811 -0.632904 38 1 0 -1.027705 1.259991 -1.300218 39 1 0 -2.679604 0.076279 -2.539474 40 1 0 -5.971673 -1.260259 0.890822 41 1 0 -5.066794 -0.256807 -3.176838 42 1 0 -3.654541 1.967376 2.355613 43 1 0 3.074142 -1.158209 3.220552 44 1 0 -3.100045 4.356488 -1.000037 45 1 0 5.085407 -0.764462 2.307524 46 1 0 3.139010 -0.303865 -1.478808 47 1 0 7.227494 -0.151466 1.293062 48 1 0 5.300205 0.310140 -2.513399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433564 0.000000 3 F 8.724420 4.673594 0.000000 4 O 4.518228 4.240075 6.279847 0.000000 5 N 4.941092 3.370235 6.039759 2.974999 0.000000 6 N 2.557699 5.337803 8.666819 3.075749 4.859648 7 N 5.851991 4.488660 6.283566 2.841003 1.350219 8 N 7.008562 4.512200 5.880194 4.799376 2.183541 9 N 9.328326 12.825402 15.687266 9.476289 11.224979 10 C 3.786432 2.865812 5.650541 1.406505 2.456042 11 C 2.829498 3.118850 6.345016 2.384974 3.809212 12 C 3.543190 2.884119 6.361622 2.398289 1.445177 13 C 4.970137 2.361524 4.124132 2.411467 2.822462 14 C 3.954053 4.139947 6.358160 2.807716 4.993380 15 C 1.743190 4.157725 7.805931 2.976998 4.291004 16 C 5.210349 1.351913 3.580603 3.719902 3.282785 17 C 6.197078 3.606222 3.605042 2.741977 3.624108 18 C 2.533413 6.252169 9.921766 4.310576 5.665619 19 C 6.521211 2.334039 2.340068 4.850459 4.315335 20 C 7.351733 4.101246 2.350015 4.127339 4.583236 21 C 5.785870 3.400077 5.780836 4.212656 1.338818 22 C 1.710243 5.996852 10.106205 5.028930 5.791938 23 C 7.462535 3.583495 1.340296 4.976955 4.846703 24 C 3.971303 7.626674 11.067159 5.110728 6.667404 25 C 6.971851 4.997468 6.157334 4.056982 2.084033 26 C 4.692078 8.702187 12.365386 6.453579 7.744307 27 C 4.963274 8.061902 11.001143 4.868391 6.839245 28 C 6.063138 9.975475 13.460106 7.382276 8.797285 29 C 6.277398 9.420197 12.212808 6.039030 8.009047 30 C 6.748278 10.302348 13.394773 7.207570 8.919383 31 C 8.171020 11.690746 14.647359 8.436549 10.174524 32 H 2.788263 2.391653 6.061381 3.296075 4.032762 33 H 3.236371 3.872147 7.397184 2.524853 2.072510 34 H 3.184864 2.297673 6.429432 3.339645 2.055364 35 H 4.387103 4.973704 6.909527 2.511035 5.181748 36 H 4.820563 3.958802 5.425057 3.093399 5.111904 37 H 3.909428 4.666609 7.042108 3.831609 5.900306 38 H 5.131313 4.526886 6.302203 0.971618 2.522097 39 H 6.390609 4.478994 4.486488 2.329596 3.891824 40 H 6.939275 2.573523 2.603335 5.817727 4.983282 41 H 8.299057 5.180616 2.589143 4.749585 5.407650 42 H 5.648283 2.991850 5.848637 4.864015 2.123768 43 H 2.442404 6.800341 11.063277 6.058188 6.587255 44 H 7.925015 5.990693 6.566252 4.655477 3.121626 45 H 4.420939 8.664492 12.603237 6.927717 7.920894 46 H 4.892842 7.454130 10.083391 3.980964 6.238934 47 H 6.759891 10.823948 14.448727 8.405754 9.670154 48 H 7.098051 9.902917 12.329487 6.221241 8.367794 6 7 8 9 10 6 N 0.000000 7 N 5.204616 0.000000 8 N 7.029295 2.251451 0.000000 9 N 7.589786 10.929797 13.017228 0.000000 10 C 3.206511 2.955253 4.401993 10.345359 0.000000 11 C 2.479903 4.452431 5.824903 10.010619 1.553470 12 C 3.579168 2.420420 3.594076 10.434299 1.543458 13 C 4.636365 3.280800 4.147256 11.761378 1.526422 14 C 2.980840 5.377155 6.881314 10.012639 2.539450 15 C 1.295314 4.924711 6.456569 8.845565 2.526196 16 C 5.505583 4.074076 4.245918 12.878045 2.557919 17 C 5.434304 3.597805 4.517265 12.114575 2.540626 18 C 1.375832 6.065485 7.817627 6.845011 4.390072 19 C 6.827079 4.960103 4.705838 14.160824 3.846155 20 C 6.769089 4.564901 4.953111 13.458412 3.829779 21 C 6.084182 2.197318 1.321159 12.486396 3.520830 22 C 2.309396 6.452820 7.903258 7.752071 4.739287 23 C 7.345302 5.140045 5.021095 14.398202 4.310248 24 C 2.448619 6.839876 8.752363 5.378740 5.506453 25 C 6.510238 1.320293 1.352130 12.080325 4.057653 26 C 3.734681 7.966533 9.785639 4.820146 6.773445 27 C 2.820812 6.752670 8.847758 4.820413 5.596251 28 C 4.865486 8.866575 10.774177 3.501953 7.878165 29 C 4.202280 7.789460 9.926804 3.501660 6.887878 30 C 5.056261 8.790767 10.842755 2.586243 7.931851 31 C 6.448702 9.944460 12.022075 1.159586 9.251716 32 H 3.318629 4.916727 5.905591 10.905240 2.132783 33 H 3.019174 2.715386 4.195969 9.467158 2.150700 34 H 3.978895 3.295434 3.911176 11.036048 2.194125 35 H 2.728375 5.317760 7.084797 9.208614 2.809903 36 H 4.013550 5.452107 6.765657 10.960582 2.750909 37 H 3.219034 6.383896 7.831051 10.050959 3.485432 38 H 3.790807 2.022645 4.123562 9.719059 1.926988 39 H 5.191958 3.546491 4.890363 11.396047 2.708411 40 H 7.568952 5.763616 5.188132 15.011825 4.704351 41 H 7.498664 5.171949 5.591879 13.846717 4.699459 42 H 6.387746 3.221642 2.148695 13.043368 3.915946 43 H 3.348770 7.282147 8.627451 7.722168 5.747028 44 H 7.240184 2.096561 2.144317 12.328362 4.891199 45 H 4.095041 8.302675 9.955801 5.620065 7.044271 46 H 2.439312 6.070706 8.223477 5.636788 4.841420 47 H 5.828648 9.780426 11.619114 3.483948 8.844193 48 H 4.828813 7.990377 10.192860 3.483507 7.232040 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053864 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166210 3.065171 1.390071 3.838188 4.484124 17 C 3.538680 3.648950 1.392209 3.573292 4.871562 18 C 3.660040 4.401531 5.861304 4.259336 2.213818 19 C 4.436959 4.368954 2.443201 4.849397 5.816469 20 C 4.712737 4.803816 2.431764 4.633089 6.126478 21 C 4.793300 2.523224 3.432254 5.994419 5.377192 22 C 3.901908 4.474051 6.137322 4.769762 2.429245 23 C 5.049990 5.066193 2.783843 5.155508 6.497265 24 C 4.920034 5.545509 6.994397 5.290150 3.574139 25 C 5.581892 3.464106 3.998206 6.491667 6.157275 26 C 6.148227 6.642084 8.275883 6.582602 4.716051 27 C 5.194219 5.858359 7.019195 5.293101 4.109437 28 C 7.334991 7.787914 9.378132 7.641118 5.960169 29 C 6.552634 7.128893 8.285216 6.557609 5.491144 30 C 7.512738 8.005015 9.386601 7.634157 6.288137 31 C 8.884451 9.334648 10.684515 8.932035 7.696547 32 H 1.090399 2.801875 2.632336 2.152491 2.108865 33 H 2.847037 1.088493 3.444000 4.169690 2.625813 34 H 2.715827 1.085470 2.893234 4.193722 3.015677 35 H 2.153325 4.161707 3.516792 1.086999 2.720664 36 H 2.163783 4.222156 2.678455 1.088682 3.432408 37 H 2.157582 4.687468 3.994211 1.088447 2.727139 38 H 3.217930 2.428215 2.676498 3.756507 3.736839 39 H 3.718748 3.897133 2.125242 3.561652 4.885982 40 H 5.153797 5.039872 3.415774 5.639965 6.466158 41 H 5.587938 5.716723 3.414003 5.323909 6.974930 42 H 4.944824 2.859055 3.758611 6.230488 5.517233 43 H 4.933333 5.330109 7.130685 5.814600 3.485154 44 H 6.436050 4.443753 4.779770 7.212174 7.011276 45 H 6.334667 6.772695 8.533199 6.911508 4.843300 46 H 4.540587 5.304037 6.188306 4.506097 3.702656 47 H 8.272255 8.666192 10.353234 8.624319 6.853508 48 H 7.012699 7.594201 8.542568 6.864657 6.119968 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619218 6.743742 0.000000 19 C 1.380356 2.780337 7.973494 0.000000 20 C 2.749484 1.388180 8.081501 2.420999 0.000000 21 C 3.411190 4.181966 6.837488 4.138592 4.803805 22 C 6.632010 7.218706 1.368586 7.986012 8.492542 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888505 7.715621 1.466493 9.231793 9.083896 25 C 4.525961 4.134931 7.348155 5.119649 4.765486 26 C 9.090200 9.062561 2.502832 10.451141 10.430097 27 C 8.093163 7.501517 2.474532 9.380382 8.865612 28 C 10.282693 10.052190 3.768504 11.633548 11.429612 29 C 9.409099 8.664337 3.750663 10.677776 10.015427 30 C 10.430336 9.878525 4.258800 11.741199 11.246248 31 C 11.773284 11.093260 5.685437 13.068096 12.448804 32 H 2.762546 3.831382 4.305309 3.980935 4.797673 33 H 4.117854 4.453413 3.632039 5.440120 5.703948 34 H 2.948166 4.200642 4.652260 4.234415 5.202572 35 H 4.557074 3.782173 4.045582 5.572168 4.940087 36 H 3.380208 2.937133 5.318560 4.155155 3.786872 37 H 4.559451 4.569074 4.300679 5.512998 5.517435 38 H 3.949046 2.841757 4.896186 4.994365 4.150330 39 H 3.343374 1.079620 6.517729 3.859915 2.142392 40 H 2.146494 3.859172 8.638276 1.078888 3.402966 41 H 3.828962 2.159402 8.837532 3.391557 1.079593 42 H 3.353966 4.695487 7.066797 4.018125 5.210592 43 H 7.544374 8.250337 2.210335 8.890071 9.512601 44 H 5.393436 4.647777 8.085989 5.858485 5.159875 45 H 9.205921 9.448183 2.733118 10.573915 10.793920 46 H 7.340201 6.554557 2.660497 8.578709 7.902870 47 H 11.206790 11.074430 4.640827 12.568422 12.452211 48 H 9.752079 8.752552 4.615230 10.962294 10.065324 21 22 23 24 25 21 C 0.000000 22 C 6.794866 0.000000 23 C 4.761397 8.801252 0.000000 24 C 7.897745 2.531739 9.738486 0.000000 25 C 2.087251 7.657526 5.201909 8.123935 0.000000 26 C 8.912075 3.017554 11.033371 1.399133 9.211155 27 C 8.144805 3.765025 9.693202 1.398743 8.035570 28 C 9.995953 4.397305 12.130002 2.417581 10.092697 29 C 9.315980 4.943853 10.919494 2.418359 9.028000 30 C 10.183252 5.202022 12.082831 2.792498 10.012873 31 C 11.438747 6.605202 13.347831 4.219155 11.126514 32 H 4.767294 4.221140 4.829878 5.677535 5.908266 33 H 3.238136 3.781279 6.088227 4.663599 3.880105 34 H 2.642262 4.407058 5.187303 5.938897 4.126775 35 H 6.316349 4.846944 5.700839 4.826870 6.494386 36 H 5.972326 5.788618 4.296138 6.344578 6.424870 37 H 6.863767 4.692646 5.909355 5.329421 7.510092 38 H 3.744352 5.590724 5.039705 5.600772 3.221234 39 H 4.667696 7.183081 3.362910 7.319391 4.212412 40 H 4.590467 8.503293 2.156441 9.960128 5.817964 41 H 5.634735 9.354096 2.137071 9.741044 5.273035 42 H 1.077113 6.822947 4.896177 8.239802 3.143660 43 H 7.510851 1.076284 9.768633 2.937797 8.441421 44 H 3.128142 8.504658 5.726860 8.733890 1.077067 45 H 8.999145 2.718879 11.276390 2.156665 9.516352 46 H 7.569907 4.027599 8.793608 2.139527 7.358905 47 H 10.826056 5.055033 13.115515 3.397023 10.980472 48 H 9.690885 5.882257 11.071061 3.398115 9.190848 26 27 28 29 30 26 C 0.000000 27 C 2.409107 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446643 1.426657 32 H 6.798883 6.118557 8.060094 7.492985 8.367610 33 H 5.703077 5.019542 6.813417 6.250701 7.054001 34 H 6.926602 6.458887 8.164647 7.770896 8.541770 35 H 6.179470 4.576025 7.105027 5.757885 6.928362 36 H 7.654736 6.269191 8.695734 7.498877 8.631322 37 H 6.517809 5.458070 7.591099 6.698855 7.673538 38 H 6.893566 5.307846 7.760143 6.386356 7.542524 39 H 8.694934 6.927749 9.576779 7.998563 9.270910 40 H 11.122743 10.214113 12.353518 11.538795 12.548564 41 H 11.112803 9.389676 12.037527 10.459784 11.744323 42 H 9.189212 8.640697 10.351903 9.866911 10.664741 43 H 2.907824 4.307812 4.240816 5.305467 5.281129 44 H 9.823895 8.506180 10.604147 9.391037 10.408752 45 H 1.080614 3.394026 2.125301 3.863583 3.378793 46 H 3.383169 1.079579 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764338 0.000000 33 H 8.372374 3.318445 0.000000 34 H 9.911843 2.561012 1.772583 0.000000 35 H 8.163810 3.051389 4.246991 4.686941 0.000000 36 H 9.900557 2.502252 4.720190 4.512598 1.770709 37 H 8.970834 2.478027 4.895066 4.821553 1.768282 38 H 8.715555 4.021782 2.545518 3.482429 3.454949 39 H 10.417525 4.279219 4.488035 4.651783 3.449021 40 H 13.901892 4.516219 6.118419 4.701562 6.455064 41 H 12.882399 5.766751 6.551515 6.203974 5.486513 42 H 11.966176 4.685983 3.630048 2.540458 6.708433 43 H 6.613989 5.154435 4.596496 5.166915 5.905075 44 H 11.435204 6.842523 4.767329 5.174757 7.103100 45 H 4.570224 6.834371 5.857805 6.893497 6.666042 46 H 4.584428 5.546684 4.583315 6.002894 3.685563 47 H 2.667837 8.937475 7.673747 8.976908 8.132706 48 H 2.667356 8.015642 6.771109 8.334026 5.953185 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935831 4.793016 0.000000 39 H 3.063019 4.609915 2.380273 0.000000 40 H 4.976339 6.180874 5.966166 4.938723 0.000000 41 H 4.437155 6.202115 4.704957 2.493162 4.286208 42 H 6.206784 6.988929 4.556946 5.337473 4.234660 43 H 6.830250 5.665612 6.565835 8.234527 9.341564 44 H 7.102231 8.264602 3.738047 4.568022 6.585549 45 H 7.990425 6.770956 7.381351 9.192150 11.158489 46 H 5.410950 4.801561 4.454105 5.926701 9.462260 47 H 9.691104 8.522428 8.767305 10.625008 13.251764 48 H 7.718636 7.074545 6.512793 7.983278 11.878978 41 42 43 44 45 41 H 0.000000 42 H 6.127762 0.000000 43 H 10.392976 7.469442 0.000000 44 H 5.467088 4.156406 9.292246 0.000000 45 H 11.550027 9.157070 2.243623 10.206160 0.000000 46 H 8.379781 8.124878 4.776829 7.802173 4.282163 47 H 13.082073 11.137199 4.688186 11.499479 2.448149 48 H 10.403666 10.326722 6.323733 9.446026 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901095 0.0620183 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3314618133 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2916463329 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 990. Iteration 1 A*A^-1 deviation from orthogonality is 5.49D-15 for 3306 2786. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3335 449. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000708 -0.000003335 -0.000002059 2 9 0.000000372 -0.000003288 -0.000000862 3 9 0.000000181 0.000000052 -0.000000483 4 8 -0.000000172 0.000001220 0.000000679 5 7 -0.000000373 -0.000001490 0.000003067 6 7 0.000000295 0.000000129 -0.000001446 7 7 -0.000000852 -0.000000335 0.000003729 8 7 -0.000000993 -0.000002247 0.000005174 9 7 -0.000000364 0.000004838 0.000000354 10 6 0.000000072 -0.000000218 -0.000000074 11 6 0.000000411 -0.000000616 -0.000001850 12 6 -0.000000177 -0.000001745 0.000001367 13 6 -0.000000003 -0.000000222 -0.000000167 14 6 0.000000598 0.000000991 -0.000003153 15 6 0.000000347 -0.000001020 -0.000001665 16 6 0.000000131 -0.000001801 -0.000000479 17 6 -0.000000152 0.000001419 0.000000130 18 6 0.000000276 -0.000000758 -0.000001306 19 6 0.000000427 -0.000001662 -0.000000582 20 6 -0.000000101 0.000001529 0.000000043 21 6 -0.000000816 -0.000002876 0.000003582 22 6 0.000000556 -0.000002386 -0.000001612 23 6 -0.000000038 -0.000000015 -0.000000564 24 6 0.000000310 0.000000497 -0.000000873 25 6 -0.000000953 -0.000000495 0.000005357 26 6 0.000000210 -0.000000246 -0.000000957 27 6 -0.000000036 0.000002310 -0.000000689 28 6 0.000000060 0.000000852 -0.000000481 29 6 -0.000000281 0.000003418 -0.000000349 30 6 -0.000000105 0.000002770 -0.000000341 31 6 -0.000000264 0.000003746 0.000000085 32 1 0.000000630 -0.000001779 -0.000002411 33 1 -0.000000242 -0.000001626 0.000001672 34 1 0.000000047 -0.000003146 0.000000780 35 1 0.000000410 0.000002194 -0.000002583 36 1 0.000000605 0.000001355 -0.000003164 37 1 0.000000883 0.000000740 -0.000004407 38 1 -0.000000537 0.000001464 0.000001913 39 1 -0.000000285 0.000002617 0.000000487 40 1 0.000000367 -0.000002892 -0.000001025 41 1 -0.000000227 0.000002787 0.000000235 42 1 -0.000000329 -0.000004159 0.000003059 43 1 0.000000571 -0.000003424 -0.000001711 44 1 -0.000001333 0.000000445 0.000006182 45 1 0.000000404 -0.000001604 -0.000001413 46 1 -0.000000056 0.000002839 -0.000000548 47 1 0.000000150 0.000000335 -0.000000702 48 1 -0.000000331 0.000004837 0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006182 RMS 0.000001818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000043 Search for a local minimum. Step number 239 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= -1.27D-11 DEPred=-8.58D-12 R= 1.48D+00 Trust test= 1.48D+00 RLast= 8.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-2.66778764D-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= 1.41320464D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 -0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 -0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 -0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 -0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 -0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 -0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 -0.00000 0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 0.00000 0.00000 0.00000 0.00000 2.64378 R48 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69599 0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 0.00000 0.00000 0.00000 0.00000 1.56033 A2 1.86440 -0.00000 0.00000 -0.00000 -0.00000 1.86440 A3 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A4 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A5 2.26836 -0.00000 0.00000 -0.00000 -0.00000 2.26836 A6 1.95327 0.00000 0.00000 0.00000 0.00000 1.95327 A7 1.79047 -0.00000 0.00000 -0.00000 -0.00000 1.79047 A8 1.79172 -0.00000 0.00000 -0.00000 -0.00000 1.79172 A9 1.87204 -0.00000 0.00000 -0.00000 -0.00000 1.87203 A10 1.89699 0.00000 0.00000 0.00000 0.00000 1.89699 A11 1.92939 -0.00000 0.00000 0.00000 0.00000 1.92939 A12 1.92145 -0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91219 0.00000 0.00000 -0.00000 -0.00000 1.91219 A14 1.93088 0.00000 0.00000 0.00000 0.00000 1.93088 A15 1.93906 0.00000 0.00000 0.00000 0.00000 1.93906 A16 1.94826 -0.00000 0.00000 0.00000 0.00000 1.94826 A17 1.85396 -0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92373 -0.00000 0.00000 -0.00000 -0.00000 1.92373 A19 1.91261 -0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.88394 0.00000 0.00000 0.00000 0.00000 1.88394 A21 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A22 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A23 1.88101 -0.00000 0.00000 -0.00000 -0.00000 1.88101 A24 1.89125 -0.00000 0.00000 0.00000 0.00000 1.89125 A25 1.95427 -0.00000 0.00000 -0.00000 -0.00000 1.95427 A26 1.90673 0.00000 0.00000 -0.00000 -0.00000 1.90673 A27 2.13819 0.00000 0.00000 0.00000 0.00000 2.13819 A28 2.11118 -0.00000 0.00000 -0.00000 -0.00000 2.11118 A29 2.03382 -0.00000 0.00000 -0.00000 -0.00000 2.03382 A30 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A31 1.93000 -0.00000 0.00000 -0.00000 -0.00000 1.93000 A32 1.92164 -0.00000 0.00000 -0.00000 -0.00000 1.92164 A33 1.90154 0.00000 0.00000 0.00000 0.00000 1.90154 A34 1.89801 0.00000 0.00000 0.00000 0.00000 1.89801 A35 1.89487 0.00000 0.00000 0.00000 0.00000 1.89487 A36 1.98688 -0.00000 0.00000 -0.00000 -0.00000 1.98688 A37 2.11701 0.00000 0.00000 0.00000 0.00000 2.11701 A38 2.17928 -0.00000 0.00000 0.00000 0.00000 2.17928 A39 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A40 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 A41 2.15969 -0.00000 0.00000 -0.00000 -0.00000 2.15969 A42 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A43 2.06007 -0.00000 0.00000 -0.00000 -0.00000 2.06007 A44 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A45 2.00006 0.00000 0.00000 -0.00000 -0.00000 2.00006 A46 2.07577 0.00000 0.00000 0.00000 0.00000 2.07577 A47 2.20735 -0.00000 0.00000 -0.00000 -0.00000 2.20735 A48 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 A49 2.11342 0.00000 0.00000 0.00000 0.00000 2.11342 A50 2.12580 -0.00000 0.00000 -0.00000 -0.00000 2.12580 A51 2.06677 -0.00000 0.00000 -0.00000 -0.00000 2.06677 A52 2.12228 -0.00000 0.00000 -0.00000 -0.00000 2.12228 A53 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A54 1.92590 0.00000 0.00000 -0.00000 -0.00000 1.92590 A55 2.14138 -0.00000 0.00000 -0.00000 -0.00000 2.14138 A56 2.21589 0.00000 0.00000 0.00000 0.00000 2.21589 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10740 0.00000 0.00000 -0.00000 -0.00000 2.10740 A59 2.25156 0.00000 0.00000 0.00000 0.00000 2.25156 A60 2.06724 -0.00000 0.00000 -0.00000 -0.00000 2.06724 A61 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A62 2.13285 -0.00000 0.00000 -0.00000 -0.00000 2.13285 A63 2.12396 -0.00000 0.00000 -0.00000 -0.00000 2.12396 A64 2.08456 -0.00000 0.00000 0.00000 0.00000 2.08456 A65 2.07466 0.00000 0.00000 -0.00000 -0.00000 2.07466 A66 2.00363 0.00000 0.00000 0.00000 0.00000 2.00363 A67 2.12317 -0.00000 0.00000 -0.00000 -0.00000 2.12317 A68 2.15637 -0.00000 0.00000 0.00000 0.00000 2.15637 A69 2.10857 -0.00000 0.00000 0.00000 0.00000 2.10857 A70 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A71 2.07486 -0.00000 0.00000 -0.00000 -0.00000 2.07486 A72 2.10908 0.00000 0.00000 0.00000 0.00000 2.10908 A73 2.07370 0.00000 0.00000 0.00000 0.00000 2.07370 A74 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A75 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A76 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A77 2.09308 0.00000 0.00000 -0.00000 -0.00000 2.09308 A78 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A79 2.10072 0.00000 0.00000 0.00000 0.00000 2.10072 A80 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A81 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A82 2.09419 -0.00000 0.00000 -0.00000 -0.00000 2.09419 A83 2.09518 -0.00000 0.00000 -0.00000 -0.00000 2.09518 A84 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A85 3.14203 -0.00000 0.00000 -0.00000 -0.00000 3.14202 D1 0.00568 0.00000 0.00000 0.00000 0.00000 0.00568 D2 -3.13061 0.00000 0.00000 0.00000 0.00000 -3.13061 D3 -0.00497 -0.00000 0.00000 -0.00000 -0.00000 -0.00497 D4 3.13808 -0.00000 0.00000 0.00000 0.00000 3.13808 D5 -2.89022 0.00000 0.00000 -0.00000 -0.00000 -2.89022 D6 -0.81325 -0.00000 0.00000 -0.00000 -0.00000 -0.81325 D7 1.30911 0.00000 0.00000 -0.00000 -0.00000 1.30911 D8 3.02681 0.00000 0.00000 -0.00000 -0.00000 3.02681 D9 0.01442 0.00000 0.00000 0.00000 0.00000 0.01442 D10 -1.01124 0.00000 0.00000 0.00000 0.00000 -1.01124 D11 1.06462 0.00000 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0.00000 0.00000 -0.00116 D121 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.192766D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747129 -1.563773 2.599350 2 9 0 -3.557641 -0.956619 1.729431 3 9 0 -6.923131 -0.957275 -1.513400 4 8 0 -0.782903 0.324088 -1.209763 5 7 0 -2.191444 1.985875 0.816344 6 7 0 1.565467 -1.040962 0.233168 7 7 0 -1.983730 2.729471 -0.291362 8 7 0 -3.807503 3.454271 0.812065 9 7 0 8.668234 0.759158 -1.745506 10 6 0 -1.504158 -0.181153 -0.113050 11 6 0 -0.862871 -1.542495 0.272656 12 6 0 -1.381599 0.814055 1.060323 13 6 0 -2.968662 -0.393863 -0.487143 14 6 0 -0.774669 -2.470211 -0.935767 15 6 0 0.493708 -1.360424 0.886710 16 6 0 -3.929640 -0.773781 0.442631 17 6 0 -3.407236 -0.212308 -1.795936 18 6 0 2.658687 -0.932242 1.061397 19 6 0 -5.260512 -0.969854 0.133251 20 6 0 -4.733913 -0.398501 -2.159670 21 6 0 -3.287264 2.421190 1.450467 22 6 0 2.399402 -1.179312 2.382290 23 6 0 -5.637026 -0.774495 -1.183373 24 6 0 3.956221 -0.572928 0.480103 25 6 0 -2.977921 3.597057 -0.246076 26 6 0 5.120889 -0.526504 1.254032 27 6 0 4.038278 -0.268064 -0.882544 28 6 0 6.333161 -0.183576 0.688086 29 6 0 5.245833 0.075477 -1.460240 30 6 0 6.401977 0.119879 -0.675901 31 6 0 7.652163 0.472720 -1.265721 32 1 0 -1.515928 -1.984387 1.025795 33 1 0 -0.339406 1.116156 1.146257 34 1 0 -1.705983 0.376729 1.999347 35 1 0 -0.102074 -2.047188 -1.677545 36 1 0 -1.756505 -2.606811 -1.385840 37 1 0 -0.393720 -3.443804 -0.632927 38 1 0 -1.027710 1.260000 -1.300214 39 1 0 -2.679610 0.076298 -2.539472 40 1 0 -5.971673 -1.260268 0.890819 41 1 0 -5.066800 -0.256786 -3.176835 42 1 0 -3.654538 1.967361 2.355630 43 1 0 3.074139 -1.158214 3.220545 44 1 0 -3.100057 4.356493 -1.000008 45 1 0 5.085384 -0.764346 2.307548 46 1 0 3.139038 -0.303974 -1.478837 47 1 0 7.227475 -0.151362 1.293090 48 1 0 5.300238 0.310021 -2.513424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433559 0.000000 3 F 8.724417 4.673594 0.000000 4 O 4.518225 4.240076 6.279848 0.000000 5 N 4.941086 3.370237 6.039760 2.975001 0.000000 6 N 2.557699 5.337804 8.666822 3.075752 4.859652 7 N 5.851987 4.488659 6.283563 2.841005 1.350219 8 N 7.008554 4.512199 5.880192 4.799378 2.183541 9 N 9.328326 12.825408 15.687278 9.476302 11.224995 10 C 3.786429 2.865812 5.650542 1.406505 2.456043 11 C 2.829498 3.118851 6.345016 2.384973 3.809213 12 C 3.543184 2.884121 6.361623 2.398289 1.445177 13 C 4.970134 2.361524 4.124132 2.411467 2.822464 14 C 3.954055 4.139949 6.358163 2.807713 4.993381 15 C 1.743189 4.157724 7.805931 2.976998 4.291004 16 C 5.210345 1.351913 3.580603 3.719902 3.282787 17 C 6.197076 3.606222 3.605042 2.741977 3.624109 18 C 2.533413 6.252168 9.921767 4.310578 5.665619 19 C 6.521207 2.334039 2.340068 4.850459 4.315336 20 C 7.351731 4.101246 2.350015 4.127340 4.583237 21 C 5.785862 3.400077 5.780836 4.212657 1.338818 22 C 1.710243 5.996848 10.106203 5.028928 5.791931 23 C 7.462533 3.583495 1.340296 4.976956 4.846705 24 C 3.971303 7.626675 11.067163 5.110733 6.667407 25 C 6.971845 4.997467 6.157332 4.056984 2.084032 26 C 4.692076 8.702177 12.365382 6.453569 7.744278 27 C 4.963276 8.061917 11.001159 4.868419 6.839291 28 C 6.063137 9.975468 13.460106 7.382271 8.797265 29 C 6.277400 9.420212 12.212825 6.039057 8.009092 30 C 6.748278 10.302352 13.394782 7.207580 8.919396 31 C 8.171020 11.690751 14.647370 8.436562 10.174539 32 H 2.788264 2.391653 6.061380 3.296074 4.032763 33 H 3.236365 3.872148 7.397184 2.524854 2.072510 34 H 3.184856 2.297675 6.429432 3.339645 2.055364 35 H 4.387102 4.973708 6.909535 2.511036 5.181752 36 H 4.820566 3.958805 5.425059 3.093392 5.111903 37 H 3.909434 4.666607 7.042107 3.831607 5.900306 38 H 5.131310 4.526886 6.302202 0.971618 2.522100 39 H 6.390608 4.478994 4.486488 2.329597 3.891824 40 H 6.939272 2.573523 2.603334 5.817728 4.983284 41 H 8.299055 5.180616 2.589144 4.749586 5.407651 42 H 5.648273 2.991852 5.848640 4.864017 2.123768 43 H 2.442404 6.800336 11.063274 6.058186 6.587249 44 H 7.925009 5.990692 6.566248 4.655479 3.121625 45 H 4.420937 8.664472 12.603226 6.927695 7.920836 46 H 4.892845 7.454156 10.083414 3.981015 6.239014 47 H 6.759889 10.823935 14.448722 8.405742 9.670115 48 H 7.098053 9.902940 12.329511 6.221281 8.367864 6 7 8 9 10 6 N 0.000000 7 N 5.204622 0.000000 8 N 7.029299 2.251452 0.000000 9 N 7.589788 10.929821 13.017250 0.000000 10 C 3.206514 2.955252 4.401993 10.345368 0.000000 11 C 2.479903 4.452430 5.824903 10.010622 1.553470 12 C 3.579171 2.420419 3.594076 10.434310 1.543458 13 C 4.636368 3.280798 4.147256 11.761389 1.526422 14 C 2.980838 5.377154 6.881315 10.012637 2.539450 15 C 1.295314 4.924712 6.456569 8.845567 2.526197 16 C 5.505584 4.074075 4.245918 12.878054 2.557920 17 C 5.434307 3.597801 4.517265 12.114588 2.540626 18 C 1.375832 6.065487 7.817626 6.845012 4.390073 19 C 6.827080 4.960101 4.705837 14.160832 3.846156 20 C 6.769092 4.564898 4.953110 13.458426 3.829780 21 C 6.084185 2.197318 1.321159 12.486414 3.520831 22 C 2.309396 6.452816 7.903250 7.752071 4.739285 23 C 7.345304 5.140042 5.021094 14.398213 4.310249 24 C 2.448620 6.839884 8.752368 5.378741 5.506456 25 C 6.510243 1.320293 1.352130 12.080351 4.057653 26 C 3.734684 7.966506 9.785606 4.820146 6.773435 27 C 2.820812 6.752725 8.847811 4.820412 5.596273 28 C 4.865488 8.866557 10.774153 3.501954 7.878160 29 C 4.202281 7.789515 9.926858 3.501660 6.887899 30 C 5.056263 8.790786 10.842772 2.586243 7.931859 31 C 6.448704 9.944483 12.022097 1.159586 9.251725 32 H 3.318629 4.916726 5.905590 10.905242 2.132782 33 H 3.019177 2.715388 4.195970 9.467170 2.150701 34 H 3.978896 3.295434 3.911175 11.036056 2.194125 35 H 2.728371 5.317763 7.084802 9.208610 2.809905 36 H 4.013548 5.452102 6.765656 10.960579 2.750907 37 H 3.219035 6.383895 7.831050 10.050957 3.485432 38 H 3.790811 2.022647 4.123566 9.719077 1.926988 39 H 5.191963 3.546488 4.890362 11.396062 2.708411 40 H 7.568954 5.763615 5.188131 15.011833 4.704352 41 H 7.498668 5.171945 5.591878 13.846733 4.699460 42 H 6.387747 3.221642 2.148695 13.043381 3.915946 43 H 3.348770 7.282144 8.627444 7.722167 5.747026 44 H 7.240190 2.096561 2.144317 12.328392 4.891199 45 H 4.095044 8.302618 9.955734 5.620065 7.044251 46 H 2.439312 6.070801 8.223568 5.636787 4.841459 47 H 5.828651 9.780388 11.619068 3.483949 8.844181 48 H 4.828814 7.990462 10.192945 3.483507 7.232071 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524379 0.000000 14 C 1.526015 3.890905 3.053865 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166210 3.065172 1.390071 3.838190 4.484124 17 C 3.538681 3.648950 1.392209 3.573294 4.871563 18 C 3.660040 4.401530 5.861304 4.259336 2.213818 19 C 4.436958 4.368954 2.443201 4.849399 5.816468 20 C 4.712738 4.803817 2.431764 4.633091 6.126479 21 C 4.793300 2.523224 3.432254 5.994419 5.377191 22 C 3.901908 4.474045 6.137319 4.769764 2.429245 23 C 5.049990 5.066194 2.783843 5.155510 6.497266 24 C 4.920035 5.545512 6.994401 5.290151 3.574140 25 C 5.581892 3.464105 3.998205 6.491667 6.157275 26 C 6.148230 6.642061 8.275876 6.582615 4.716053 27 C 5.194221 5.858394 7.019215 5.293084 4.109439 28 C 7.334994 7.787898 9.378129 7.641129 5.960171 29 C 6.552636 7.128926 8.285236 6.557594 5.491146 30 C 7.512740 8.005024 9.386609 7.634156 6.288139 31 C 8.884453 9.334659 10.684525 8.932033 7.696549 32 H 1.090399 2.801877 2.632335 2.152491 2.108865 33 H 2.847038 1.088493 3.444001 4.169690 2.625813 34 H 2.715827 1.085470 2.893234 4.193722 3.015676 35 H 2.153326 4.161708 3.516798 1.086999 2.720662 36 H 2.163783 4.222155 2.678455 1.088682 3.432408 37 H 2.157582 4.687469 3.994210 1.088447 2.727141 38 H 3.217930 2.428217 2.676498 3.756505 3.736840 39 H 3.718749 3.897132 2.125242 3.561654 4.885984 40 H 5.153798 5.039873 3.415774 5.639967 6.466158 41 H 5.587939 5.716723 3.414003 5.323911 6.974932 42 H 4.944824 2.859054 3.758613 6.230490 5.517231 43 H 4.933333 5.330104 7.130682 5.814601 3.485154 44 H 6.436050 4.443752 4.779768 7.212174 7.011277 45 H 6.334670 6.772650 8.533183 6.911533 4.843302 46 H 4.540588 5.304100 6.188338 4.506063 3.702657 47 H 8.272258 8.666162 10.353225 8.624336 6.853510 48 H 7.012701 7.594252 8.542597 6.864633 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619217 6.743744 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081503 2.420999 0.000000 21 C 3.411191 4.181966 6.837487 4.138592 4.803805 22 C 6.632006 7.218705 1.368586 7.986009 8.492541 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888508 7.715627 1.466494 9.231795 9.083901 25 C 4.525960 4.134929 7.348156 5.119647 4.765484 26 C 9.090192 9.062557 2.502832 10.451134 10.430094 27 C 8.093180 7.501538 2.474532 9.380397 8.865630 28 C 10.282689 10.052190 3.768504 11.633544 11.429612 29 C 9.409116 8.664359 3.750664 10.677791 10.015447 30 C 10.430343 9.878536 4.258801 11.741205 11.246258 31 C 11.773292 11.093273 5.685438 13.068104 12.448817 32 H 2.762545 3.831381 4.305309 3.980933 4.797672 33 H 4.117856 4.453414 3.632038 5.440120 5.703949 34 H 2.948167 4.200642 4.652257 4.234416 5.202573 35 H 4.557080 3.782181 4.045579 5.572174 4.940095 36 H 3.380210 2.937131 5.318559 4.155158 3.786873 37 H 4.559449 4.569073 4.300683 5.512996 5.517434 38 H 3.949047 2.841755 4.896188 4.994365 4.150329 39 H 3.343374 1.079620 6.517732 3.859914 2.142392 40 H 2.146494 3.859172 8.638276 1.078888 3.402966 41 H 3.828963 2.159402 8.837534 3.391557 1.079594 42 H 3.353969 4.695489 7.066793 4.018128 5.210595 43 H 7.544370 8.250336 2.210335 8.890067 9.512600 44 H 5.393434 4.647774 8.085991 5.858482 5.159872 45 H 9.205904 9.448170 2.733119 10.573901 10.793909 46 H 7.340229 6.554590 2.660498 8.578733 7.902899 47 H 11.206780 11.074425 4.640828 12.568413 12.452206 48 H 9.752104 8.752583 4.615231 10.962318 10.065353 21 22 23 24 25 21 C 0.000000 22 C 6.794857 0.000000 23 C 4.761397 8.801250 0.000000 24 C 7.897749 2.531738 9.738490 0.000000 25 C 2.087250 7.657520 5.201907 8.123943 0.000000 26 C 8.912044 3.017551 11.033367 1.399133 9.211124 27 C 8.144851 3.765026 9.693219 1.398743 8.035628 28 C 9.995930 4.397303 12.130002 2.417581 10.092676 29 C 9.316026 4.943855 10.919512 2.418359 9.028060 30 C 10.183264 5.202022 12.082840 2.792499 10.012892 31 C 11.438763 6.605202 13.347842 4.219155 11.126539 32 H 4.767294 4.221141 4.829877 5.677536 5.908266 33 H 3.238136 3.781273 6.088228 4.663602 3.880106 34 H 2.642261 4.407050 5.187304 5.938897 4.126774 35 H 6.316352 4.846942 5.700846 4.826867 6.494391 36 H 5.972325 5.788620 4.296140 6.344578 6.424866 37 H 6.863766 4.692653 5.909353 5.329424 7.510092 38 H 3.744355 5.590722 5.039704 5.600779 3.221237 39 H 4.667695 7.183081 3.362910 7.319398 4.212410 40 H 4.590467 8.503290 2.156440 9.960131 5.817962 41 H 5.634735 9.354096 2.137071 9.741050 5.273033 42 H 1.077113 6.822936 4.896180 8.239802 3.143660 43 H 7.510843 1.076284 9.768630 2.937797 8.441416 44 H 3.128142 8.504653 5.726856 8.733899 1.077067 45 H 8.999082 2.718875 11.276379 2.156665 9.516288 46 H 7.569987 4.027602 8.793633 2.139527 7.359003 47 H 10.826013 5.055030 13.115509 3.397024 10.980428 48 H 9.690958 5.882259 11.071087 3.398115 9.190941 26 27 28 29 30 26 C 0.000000 27 C 2.409107 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798886 6.118556 8.060097 7.492985 8.367611 33 H 5.703049 5.019583 6.813397 6.250739 7.054011 34 H 6.926579 6.458915 8.164630 7.770922 8.541776 35 H 6.179480 4.576005 7.105035 5.757868 6.928358 36 H 7.654747 6.269175 8.695743 7.498863 8.631320 37 H 6.517835 5.458044 7.591120 6.698832 7.673538 38 H 6.893551 5.307887 7.760134 6.386396 7.542539 39 H 8.694931 6.927771 9.576780 7.998587 9.270923 40 H 11.122736 10.214127 12.353514 11.538810 12.548570 41 H 11.112801 9.389694 12.037529 10.459804 11.744335 42 H 9.189179 8.640736 10.351878 9.866950 10.664749 43 H 2.907820 4.307815 4.240813 5.305469 5.281128 44 H 9.823864 8.506242 10.604126 9.391102 10.408775 45 H 1.080614 3.394026 2.125300 3.863584 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372385 3.318446 0.000000 34 H 9.911850 2.561014 1.772582 0.000000 35 H 8.163806 3.051389 4.246991 4.686942 0.000000 36 H 9.900555 2.502254 4.720188 4.512599 1.770709 37 H 8.970832 2.478025 4.895068 4.821552 1.768282 38 H 8.715573 4.021781 2.545520 3.482430 3.454949 39 H 10.417540 4.279218 4.488035 4.651783 3.449029 40 H 13.901900 4.516219 6.118421 4.701564 6.455070 41 H 12.882413 5.766750 6.551515 6.203974 5.486521 42 H 11.966188 4.685983 3.630047 2.540457 6.708436 43 H 6.613988 5.154435 4.596490 5.166908 5.905073 44 H 11.435232 6.842522 4.767329 5.174756 7.103104 45 H 4.570224 6.834377 5.857750 6.893453 6.666061 46 H 4.584428 5.546681 4.583389 6.002944 3.685524 47 H 2.667837 8.937479 7.673712 8.976879 8.132719 48 H 2.667356 8.015641 6.771167 8.334067 5.953159 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935823 4.793014 0.000000 39 H 3.063016 4.609915 2.380270 0.000000 40 H 4.976343 6.180872 5.966166 4.938722 0.000000 41 H 4.437154 6.202115 4.704955 2.493162 4.286208 42 H 6.206786 6.988929 4.556949 5.337474 4.234664 43 H 6.830252 5.665618 6.565835 8.234528 9.341560 44 H 7.102226 8.264602 3.738050 4.568019 6.585546 45 H 7.990447 6.771003 7.381317 9.192139 11.158475 46 H 5.410919 4.801508 4.454179 5.926737 9.462283 47 H 9.691120 8.522461 8.767284 10.625004 13.251755 48 H 7.718612 7.074506 6.512854 7.983312 11.879000 41 42 43 44 45 41 H 0.000000 42 H 6.127764 0.000000 43 H 10.392976 7.469431 0.000000 44 H 5.467084 4.156406 9.292242 0.000000 45 H 11.550019 9.157007 2.243613 10.206095 0.000000 46 H 8.379809 8.124948 4.776833 7.802277 4.282164 47 H 13.082070 11.137154 4.688180 11.499434 2.448148 48 H 10.403695 10.326785 6.323736 9.446127 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901100 0.0620182 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3310189990 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2912035235 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 1457 486. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1457 486. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000547 -0.000003159 -0.000001970 2 9 0.000000432 -0.000003352 -0.000000776 3 9 -0.000000009 0.000000035 -0.000000599 4 8 -0.000000314 0.000001596 0.000000591 5 7 -0.000000667 -0.000001944 0.000002718 6 7 0.000000290 0.000000123 -0.000001280 7 7 -0.000000871 -0.000000074 0.000004396 8 7 -0.000001003 -0.000001937 0.000004929 9 7 -0.000000538 0.000004666 0.000000447 10 6 -0.000000110 -0.000000357 0.000000189 11 6 0.000000473 -0.000000608 -0.000001850 12 6 -0.000000185 -0.000001843 0.000001308 13 6 0.000000089 -0.000000199 -0.000000091 14 6 0.000000575 0.000001075 -0.000003008 15 6 0.000000523 -0.000001095 -0.000001813 16 6 0.000000393 -0.000001579 -0.000000723 17 6 -0.000000051 0.000001413 0.000000256 18 6 0.000000452 -0.000000547 -0.000001445 19 6 0.000000035 -0.000001693 -0.000000846 20 6 -0.000000135 0.000001523 -0.000000018 21 6 -0.000000130 -0.000002981 0.000003722 22 6 0.000000501 -0.000002618 -0.000001730 23 6 0.000000283 -0.000000050 -0.000000146 24 6 -0.000000033 0.000000448 -0.000001113 25 6 -0.000001104 -0.000000601 0.000004900 26 6 0.000000188 -0.000000220 -0.000001116 27 6 -0.000000068 0.000002295 -0.000000356 28 6 0.000000124 0.000000852 -0.000000729 29 6 -0.000000233 0.000003435 -0.000000217 30 6 -0.000000293 0.000002586 -0.000000093 31 6 0.000000153 0.000004105 -0.000000137 32 1 0.000000629 -0.000001832 -0.000002339 33 1 -0.000000266 -0.000001643 0.000001619 34 1 0.000000054 -0.000003148 0.000000781 35 1 0.000000391 0.000002194 -0.000002586 36 1 0.000000572 0.000001322 -0.000003208 37 1 0.000000909 0.000000696 -0.000004435 38 1 -0.000000436 0.000001394 0.000001863 39 1 -0.000000271 0.000002610 0.000000441 40 1 0.000000462 -0.000002877 -0.000001009 41 1 -0.000000248 0.000002786 0.000000236 42 1 -0.000000462 -0.000004212 0.000003130 43 1 0.000000605 -0.000003429 -0.000001644 44 1 -0.000001396 0.000000473 0.000006231 45 1 0.000000396 -0.000001691 -0.000001256 46 1 -0.000000077 0.000002889 -0.000000558 47 1 0.000000142 0.000000291 -0.000000732 48 1 -0.000000320 0.000004882 0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006231 RMS 0.000001822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000348 RMS 0.000000076 Search for a local minimum. Step number 240 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 240 DE= 2.23D-11 DEPred=-1.19D-11 R=-1.87D+00 Trust test=-1.87D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-9.24101909D-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: 0.31112 0.68888 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002348 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 -0.00000 0.00000 3.29415 R2 3.23189 0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 -0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 -0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 -0.00000 0.00000 2.65791 R6 1.83609 -0.00000 -0.00000 0.00000 -0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 0.00000 2.73099 R9 2.53000 -0.00000 -0.00000 0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 -0.00000 0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 -0.00000 0.00000 -0.00000 2.59995 R12 2.49499 -0.00000 -0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 -0.00000 -0.00000 0.00000 -0.00000 2.55516 R15 2.19130 -0.00000 -0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 0.00000 -0.00000 0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 -0.00000 0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 -0.00000 0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 -0.00000 0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 -0.00000 0.00000 -0.00000 2.83492 R21 2.06056 0.00000 0.00000 -0.00000 0.00000 2.06056 R22 2.05695 -0.00000 -0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 -0.00000 0.00000 -0.00000 0.00000 2.05124 R24 2.62685 -0.00000 -0.00000 0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 -0.00000 0.00000 2.63089 R26 2.05413 -0.00000 0.00000 -0.00000 0.00000 2.05413 R27 2.05731 0.00000 0.00000 -0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 -0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 -0.00000 0.00000 2.60849 R30 2.62328 0.00000 -0.00000 0.00000 -0.00000 2.62328 R31 2.04019 0.00000 0.00000 -0.00000 0.00000 2.04019 R32 2.58625 0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 -0.00000 -0.00000 0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 -0.00000 0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 -0.00000 0.00000 -0.00000 2.03880 R36 2.61175 0.00000 0.00000 -0.00000 0.00000 2.61175 R37 2.04014 0.00000 -0.00000 0.00000 -0.00000 2.04014 R38 2.03545 0.00000 0.00000 -0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 0.00000 2.03388 R40 2.64398 0.00000 -0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 -0.00000 0.00000 -0.00000 2.64324 R42 2.03536 0.00000 -0.00000 0.00000 0.00000 2.03536 R43 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 -0.00000 0.00000 2.04206 R45 2.61161 0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 0.00000 0.00000 -0.00000 0.00000 2.04011 R47 2.64378 -0.00000 -0.00000 0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 -0.00000 0.00000 0.00000 2.04131 R49 2.64145 0.00000 -0.00000 0.00000 -0.00000 2.64145 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.922184D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747130 -1.563771 2.599357 2 9 0 -3.557642 -0.956611 1.729434 3 9 0 -6.923129 -0.957280 -1.513401 4 8 0 -0.782901 0.324081 -1.209763 5 7 0 -2.191442 1.985877 0.816335 6 7 0 1.565465 -1.040962 0.233174 7 7 0 -1.983725 2.729469 -0.291373 8 7 0 -3.807499 3.454275 0.812048 9 7 0 8.668226 0.759171 -1.745510 10 6 0 -1.504157 -0.181156 -0.113049 11 6 0 -0.862872 -1.542497 0.272664 12 6 0 -1.381598 0.814057 1.060320 13 6 0 -2.968661 -0.393866 -0.487143 14 6 0 -0.774670 -2.470218 -0.935755 15 6 0 0.493708 -1.360424 0.886717 16 6 0 -3.929640 -0.773778 0.442633 17 6 0 -3.407233 -0.212317 -1.795937 18 6 0 2.658687 -0.932243 1.061402 19 6 0 -5.260512 -0.969851 0.133252 20 6 0 -4.733909 -0.398511 -2.159671 21 6 0 -3.287262 2.421197 1.450455 22 6 0 2.399404 -1.179312 2.382295 23 6 0 -5.637024 -0.774499 -1.183373 24 6 0 3.956220 -0.572928 0.480106 25 6 0 -2.977915 3.597056 -0.246093 26 6 0 5.120897 -0.526545 1.254024 27 6 0 4.038266 -0.268020 -0.882532 28 6 0 6.333167 -0.183614 0.688076 29 6 0 5.245819 0.075525 -1.460230 30 6 0 6.401972 0.119886 -0.675902 31 6 0 7.652157 0.472731 -1.265724 32 1 0 -1.515929 -1.984384 1.025806 33 1 0 -0.339405 1.116158 1.146253 34 1 0 -1.705983 0.376735 1.999345 35 1 0 -0.102077 -2.047198 -1.677536 36 1 0 -1.756507 -2.606822 -1.385825 37 1 0 -0.393720 -3.443809 -0.632911 38 1 0 -1.027707 1.259993 -1.300217 39 1 0 -2.679606 0.076284 -2.539473 40 1 0 -5.971673 -1.260262 0.890821 41 1 0 -5.066796 -0.256801 -3.176838 42 1 0 -3.654539 1.967372 2.355619 43 1 0 3.074141 -1.158211 3.220550 44 1 0 -3.100049 4.356490 -1.000028 45 1 0 5.085400 -0.764426 2.307531 46 1 0 3.139018 -0.303898 -1.478817 47 1 0 7.227489 -0.151434 1.293071 48 1 0 5.300215 0.310104 -2.513407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433563 0.000000 3 F 8.724419 4.673594 0.000000 4 O 4.518227 4.240075 6.279847 0.000000 5 N 4.941091 3.370235 6.039760 2.975000 0.000000 6 N 2.557699 5.337803 8.666820 3.075750 4.859649 7 N 5.851991 4.488659 6.283565 2.841004 1.350219 8 N 7.008560 4.512199 5.880194 4.799377 2.183541 9 N 9.328326 12.825404 15.687269 9.476293 11.224983 10 C 3.786432 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118851 6.345016 2.384973 3.809212 12 C 3.543189 2.884120 6.361622 2.398289 1.445177 13 C 4.970137 2.361524 4.124132 2.411467 2.822463 14 C 3.954053 4.139948 6.358161 2.807714 4.993380 15 C 1.743189 4.157725 7.805931 2.976998 4.291004 16 C 5.210348 1.351913 3.580603 3.719902 3.282786 17 C 6.197077 3.606222 3.605042 2.741977 3.624109 18 C 2.533413 6.252169 9.921766 4.310577 5.665619 19 C 6.521210 2.334039 2.340068 4.850459 4.315336 20 C 7.351733 4.101246 2.350015 4.127339 4.583237 21 C 5.785868 3.400077 5.780837 4.212657 1.338818 22 C 1.710243 5.996851 10.106204 5.028930 5.791936 23 C 7.462535 3.583495 1.340296 4.976956 4.846704 24 C 3.971303 7.626674 11.067160 5.110729 6.667404 25 C 6.971850 4.997467 6.157334 4.056983 2.084033 26 C 4.692077 8.702184 12.365384 6.453576 7.744297 27 C 4.963274 8.061907 11.001148 4.868400 6.839259 28 C 6.063138 9.975473 13.460106 7.382275 8.797279 29 C 6.277399 9.420201 12.212813 6.039038 8.009060 30 C 6.748278 10.302349 13.394775 7.207573 8.919387 31 C 8.171020 11.690748 14.647363 8.436553 10.174528 32 H 2.788264 2.391653 6.061380 3.296075 4.032762 33 H 3.236370 3.872147 7.397184 2.524854 2.072510 34 H 3.184862 2.297674 6.429432 3.339645 2.055364 35 H 4.387102 4.973706 6.909530 2.511035 5.181750 36 H 4.820564 3.958804 5.425058 3.093396 5.111904 37 H 3.909430 4.666608 7.042107 3.831608 5.900306 38 H 5.131313 4.526886 6.302202 0.971618 2.522098 39 H 6.390609 4.478994 4.486488 2.329597 3.891824 40 H 6.939275 2.573523 2.603335 5.817727 4.983283 41 H 8.299056 5.180616 2.589144 4.749585 5.407651 42 H 5.648280 2.991851 5.848640 4.864016 2.123768 43 H 2.442404 6.800340 11.063276 6.058187 6.587253 44 H 7.925014 5.990692 6.566250 4.655478 3.121625 45 H 4.420938 8.664486 12.603233 6.927710 7.920875 46 H 4.892843 7.454138 10.083398 3.980980 6.238958 47 H 6.759891 10.823944 14.448725 8.405750 9.670141 48 H 7.098052 9.902924 12.329494 6.221253 8.367815 6 7 8 9 10 6 N 0.000000 7 N 5.204618 0.000000 8 N 7.029296 2.251452 0.000000 9 N 7.589787 10.929805 13.017234 0.000000 10 C 3.206512 2.955253 4.401993 10.345361 0.000000 11 C 2.479903 4.452430 5.824903 10.010620 1.553470 12 C 3.579169 2.420420 3.594076 10.434302 1.543458 13 C 4.636366 3.280799 4.147257 11.761382 1.526422 14 C 2.980839 5.377154 6.881315 10.012639 2.539450 15 C 1.295314 4.924712 6.456569 8.845566 2.526196 16 C 5.505583 4.074075 4.245919 12.878048 2.557919 17 C 5.434305 3.597803 4.517266 12.114579 2.540626 18 C 1.375832 6.065486 7.817626 6.845012 4.390072 19 C 6.827079 4.960102 4.705838 14.160826 3.846155 20 C 6.769090 4.564900 4.953112 13.458417 3.829779 21 C 6.084183 2.197318 1.321159 12.486401 3.520831 22 C 2.309396 6.452819 7.903255 7.752071 4.739287 23 C 7.345302 5.140044 5.021096 14.398205 4.310249 24 C 2.448619 6.839879 8.752364 5.378741 5.506453 25 C 6.510239 1.320293 1.352130 12.080333 4.057653 26 C 3.734682 7.966525 9.785628 4.820146 6.773442 27 C 2.820812 6.752686 8.847774 4.820413 5.596257 28 C 4.865487 8.866570 10.774169 3.501954 7.878163 29 C 4.202281 7.789476 9.926820 3.501660 6.887885 30 C 5.056261 8.790773 10.842759 2.586243 7.931853 31 C 6.448703 9.944467 12.022081 1.159586 9.251719 32 H 3.318629 4.916727 5.905591 10.905241 2.132782 33 H 3.019174 2.715387 4.195969 9.467161 2.150700 34 H 3.978895 3.295434 3.911176 11.036050 2.194125 35 H 2.728374 5.317761 7.084799 9.208612 2.809904 36 H 4.013549 5.452105 6.765657 10.960581 2.750909 37 H 3.219035 6.383895 7.831051 10.050959 3.485432 38 H 3.790808 2.022646 4.123564 9.719064 1.926988 39 H 5.191959 3.546490 4.890364 11.396051 2.708411 40 H 7.568953 5.763615 5.188132 15.011828 4.704352 41 H 7.498665 5.171947 5.591880 13.846722 4.699460 42 H 6.387745 3.221642 2.148695 13.043371 3.915946 43 H 3.348770 7.282146 8.627449 7.722168 5.747028 44 H 7.240186 2.096561 2.144317 12.328371 4.891199 45 H 4.095042 8.302658 9.955780 5.620065 7.044265 46 H 2.439312 6.070735 8.223504 5.636788 4.841432 47 H 5.828649 9.780415 11.619099 3.483949 8.844189 48 H 4.828814 7.990403 10.192885 3.483507 7.232049 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053864 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166210 3.065171 1.390071 3.838189 4.484124 17 C 3.538680 3.648950 1.392209 3.573292 4.871562 18 C 3.660040 4.401530 5.861304 4.259336 2.213818 19 C 4.436959 4.368954 2.443201 4.849398 5.816468 20 C 4.712737 4.803817 2.431764 4.633090 6.126478 21 C 4.793300 2.523224 3.432255 5.994419 5.377192 22 C 3.901908 4.474049 6.137321 4.769762 2.429245 23 C 5.049990 5.066194 2.783843 5.155508 6.497265 24 C 4.920034 5.545510 6.994398 5.290150 3.574139 25 C 5.581892 3.464106 3.998206 6.491667 6.157275 26 C 6.148228 6.642076 8.275881 6.582606 4.716052 27 C 5.194219 5.858369 7.019201 5.293096 4.109438 28 C 7.334992 7.787909 9.378131 7.641121 5.960170 29 C 6.552634 7.128903 8.285222 6.557604 5.491145 30 C 7.512739 8.005017 9.386603 7.634157 6.288138 31 C 8.884452 9.334651 10.684518 8.932034 7.696548 32 H 1.090399 2.801876 2.632336 2.152491 2.108865 33 H 2.847037 1.088493 3.444001 4.169690 2.625813 34 H 2.715827 1.085470 2.893234 4.193722 3.015677 35 H 2.153325 4.161707 3.516794 1.086999 2.720664 36 H 2.163783 4.222155 2.678455 1.088682 3.432408 37 H 2.157582 4.687468 3.994211 1.088447 2.727140 38 H 3.217930 2.428216 2.676498 3.756506 3.736839 39 H 3.718748 3.897133 2.125242 3.561653 4.885983 40 H 5.153797 5.039873 3.415774 5.639966 6.466158 41 H 5.587938 5.716723 3.414003 5.323910 6.974931 42 H 4.944824 2.859055 3.758613 6.230489 5.517232 43 H 4.933333 5.330107 7.130684 5.814600 3.485154 44 H 6.436050 4.443752 4.779769 7.212174 7.011276 45 H 6.334668 6.772681 8.533194 6.911516 4.843301 46 H 4.540587 5.304056 6.188315 4.506086 3.702656 47 H 8.272256 8.666183 10.353231 8.624324 6.853509 48 H 7.012700 7.594216 8.542577 6.864649 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619218 6.743742 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081501 2.420999 0.000000 21 C 3.411191 4.181967 6.837487 4.138593 4.803806 22 C 6.632009 7.218706 1.368586 7.986011 8.492541 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888506 7.715623 1.466493 9.231793 9.083897 25 C 4.525960 4.134931 7.348155 5.119648 4.765486 26 C 9.090198 9.062560 2.502832 10.451139 10.430096 27 C 8.093168 7.501524 2.474532 9.380387 8.865617 28 C 10.282692 10.052190 3.768504 11.633546 11.429612 29 C 9.409104 8.664344 3.750663 10.677780 10.015433 30 C 10.430338 9.878529 4.258800 11.741201 11.246251 31 C 11.773287 11.093264 5.685438 13.068098 12.448808 32 H 2.762546 3.831381 4.305309 3.980934 4.797672 33 H 4.117855 4.453414 3.632039 5.440120 5.703949 34 H 2.948166 4.200642 4.652259 4.234416 5.202573 35 H 4.557077 3.782176 4.045581 5.572170 4.940090 36 H 3.380209 2.937131 5.318559 4.155156 3.786872 37 H 4.559450 4.569073 4.300680 5.512997 5.517434 38 H 3.949047 2.841756 4.896187 4.994365 4.150330 39 H 3.343374 1.079620 6.517730 3.859914 2.142392 40 H 2.146494 3.859172 8.638276 1.078888 3.402966 41 H 3.828962 2.159402 8.837533 3.391557 1.079593 42 H 3.353969 4.695489 7.066795 4.018128 5.210595 43 H 7.544373 8.250336 2.210335 8.890069 9.512601 44 H 5.393435 4.647776 8.085989 5.858484 5.159874 45 H 9.205915 9.448179 2.733118 10.573911 10.793916 46 H 7.340210 6.554567 2.660497 8.578716 7.902879 47 H 11.206787 11.074429 4.640827 12.568419 12.452209 48 H 9.752087 8.752561 4.615230 10.962301 10.065333 21 22 23 24 25 21 C 0.000000 22 C 6.794863 0.000000 23 C 4.761398 8.801252 0.000000 24 C 7.897746 2.531739 9.738487 0.000000 25 C 2.087250 7.657524 5.201909 8.123937 0.000000 26 C 8.912065 3.017553 11.033370 1.399133 9.211145 27 C 8.144819 3.765025 9.693207 1.398743 8.035587 28 C 9.995945 4.397305 12.130002 2.417581 10.092690 29 C 9.315993 4.943854 10.919499 2.418359 9.028018 30 C 10.183255 5.202022 12.082834 2.792498 10.012878 31 C 11.438751 6.605202 13.347835 4.219155 11.126522 32 H 4.767295 4.221141 4.829878 5.677535 5.908266 33 H 3.238136 3.781277 6.088228 4.663599 3.880106 34 H 2.642262 4.407055 5.187304 5.938897 4.126775 35 H 6.316350 4.846943 5.700842 4.826869 6.494388 36 H 5.972326 5.788618 4.296139 6.344578 6.424868 37 H 6.863767 4.692649 5.909354 5.329423 7.510092 38 H 3.744353 5.590723 5.039704 5.600774 3.221235 39 H 4.667696 7.183081 3.362910 7.319393 4.212412 40 H 4.590468 8.503292 2.156440 9.960129 5.817963 41 H 5.634736 9.354096 2.137071 9.741046 5.273035 42 H 1.077113 6.822943 4.896180 8.239801 3.143660 43 H 7.510849 1.076284 9.768632 2.937797 8.441419 44 H 3.128142 8.504657 5.726858 8.733892 1.077067 45 H 8.999125 2.718878 11.276387 2.156665 9.516332 46 H 7.569931 4.027600 8.793615 2.139527 7.358935 47 H 10.826042 5.055032 13.115513 3.397024 10.980459 48 H 9.690907 5.882258 11.071069 3.398115 9.190876 26 27 28 29 30 26 C 0.000000 27 C 2.409107 0.000000 28 C 1.381122 2.782177 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798884 6.118556 8.060095 7.492985 8.367610 33 H 5.703068 5.019554 6.813410 6.250712 7.054004 34 H 6.926594 6.458895 8.164641 7.770904 8.541771 35 H 6.179473 4.576019 7.105029 5.757879 6.928360 36 H 7.654739 6.269186 8.695736 7.498873 8.631321 37 H 6.517818 5.458063 7.591106 6.698849 7.673539 38 H 6.893561 5.307858 7.760140 6.386368 7.542528 39 H 8.694933 6.927756 9.576779 7.998570 9.270914 40 H 11.122741 10.214118 12.353517 11.538799 12.548566 41 H 11.112802 9.389681 12.037528 10.459790 11.744326 42 H 9.189200 8.640708 10.351894 9.866922 10.664742 43 H 2.907823 4.307813 4.240815 5.305467 5.281129 44 H 9.823885 8.506199 10.604141 9.391057 10.408759 45 H 1.080614 3.394026 2.125301 3.863584 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764338 0.000000 33 H 8.372377 3.318445 0.000000 34 H 9.911845 2.561013 1.772582 0.000000 35 H 8.163809 3.051389 4.246991 4.686942 0.000000 36 H 9.900556 2.502253 4.720189 4.512599 1.770709 37 H 8.970834 2.478026 4.895067 4.821553 1.768282 38 H 8.715561 4.021781 2.545519 3.482430 3.454949 39 H 10.417529 4.279219 4.488035 4.651783 3.449024 40 H 13.901895 4.516219 6.118420 4.701563 6.455066 41 H 12.882404 5.766750 6.551515 6.203974 5.486516 42 H 11.966179 4.685983 3.630047 2.540458 6.708435 43 H 6.613988 5.154435 4.596494 5.166913 5.905074 44 H 11.435213 6.842523 4.767329 5.174756 7.103102 45 H 4.570224 6.834373 5.857787 6.893483 6.666047 46 H 4.584428 5.546683 4.583337 6.002909 3.685551 47 H 2.667837 8.937476 7.673736 8.976898 8.132709 48 H 2.667356 8.015642 6.771126 8.334038 5.953177 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935827 4.793015 0.000000 39 H 3.063017 4.609914 2.380272 0.000000 40 H 4.976341 6.180874 5.966166 4.938723 0.000000 41 H 4.437154 6.202114 4.704956 2.493162 4.286208 42 H 6.206785 6.988929 4.556948 5.337475 4.234662 43 H 6.830251 5.665614 6.565836 8.234528 9.341563 44 H 7.102229 8.264602 3.738048 4.568021 6.585547 45 H 7.990431 6.770971 7.381341 9.192147 11.158485 46 H 5.410940 4.801545 4.454127 5.926712 9.462267 47 H 9.691109 8.522439 8.767298 10.625007 13.251761 48 H 7.718628 7.074534 6.512811 7.983288 11.878985 41 42 43 44 45 41 H 0.000000 42 H 6.127764 0.000000 43 H 10.392976 7.469438 0.000000 44 H 5.467087 4.156406 9.292245 0.000000 45 H 11.550024 9.157050 2.243620 10.206140 0.000000 46 H 8.379789 8.124899 4.776830 7.802205 4.282163 47 H 13.082072 11.137184 4.688184 11.499465 2.448149 48 H 10.403674 10.326740 6.323734 9.446056 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901097 0.0620183 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3312919182 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2914764407 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1864. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 808 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1890. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1612 988. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000665 -0.000003249 -0.000001998 2 9 0.000000393 -0.000003321 -0.000000841 3 9 0.000000126 0.000000047 -0.000000522 4 8 -0.000000212 0.000001377 0.000000621 5 7 -0.000000594 -0.000001749 0.000003091 6 7 0.000000286 0.000000119 -0.000001414 7 7 -0.000000751 -0.000000092 0.000003775 8 7 -0.000000842 -0.000002298 0.000005132 9 7 -0.000000406 0.000004770 0.000000378 10 6 0.000000051 -0.000000277 -0.000000017 11 6 0.000000433 -0.000000639 -0.000001858 12 6 -0.000000124 -0.000001876 0.000001338 13 6 0.000000038 -0.000000181 -0.000000124 14 6 0.000000591 0.000001020 -0.000003091 15 6 0.000000468 -0.000001031 -0.000001724 16 6 0.000000217 -0.000001719 -0.000000472 17 6 -0.000000163 0.000001423 0.000000087 18 6 0.000000290 -0.000000659 -0.000001321 19 6 0.000000265 -0.000001679 -0.000000681 20 6 -0.000000077 0.000001532 0.000000027 21 6 -0.000000720 -0.000002754 0.000003646 22 6 0.000000512 -0.000002513 -0.000001640 23 6 0.000000059 -0.000000027 -0.000000439 24 6 0.000000253 0.000000485 -0.000000968 25 6 -0.000001121 -0.000000507 0.000005206 26 6 0.000000203 -0.000000217 -0.000001033 27 6 -0.000000027 0.000002305 -0.000000585 28 6 0.000000039 0.000000864 -0.000000617 29 6 -0.000000196 0.000003411 -0.000000249 30 6 -0.000000133 0.000002709 -0.000000306 31 6 -0.000000243 0.000003860 0.000000071 32 1 0.000000613 -0.000001806 -0.000002363 33 1 -0.000000217 -0.000001620 0.000001644 34 1 0.000000031 -0.000003160 0.000000795 35 1 0.000000404 0.000002202 -0.000002582 36 1 0.000000584 0.000001342 -0.000003183 37 1 0.000000890 0.000000730 -0.000004416 38 1 -0.000000514 0.000001433 0.000001919 39 1 -0.000000270 0.000002617 0.000000480 40 1 0.000000407 -0.000002888 -0.000001013 41 1 -0.000000237 0.000002787 0.000000249 42 1 -0.000000349 -0.000004170 0.000003033 43 1 0.000000575 -0.000003424 -0.000001698 44 1 -0.000001340 0.000000434 0.000006210 45 1 0.000000395 -0.000001615 -0.000001356 46 1 -0.000000068 0.000002837 -0.000000554 47 1 0.000000147 0.000000341 -0.000000709 48 1 -0.000000328 0.000004827 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006210 RMS 0.000001817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000028 Search for a local minimum. Step number 241 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 241 DE= 9.55D-12 DEPred=-2.92D-11 R=-3.27D-01 Trust test=-3.27D-01 RLast= 7.72D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-1.49391360D-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: 0.69040 0.30960 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000757 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 -0.00000 0.00000 0.00000 3.29415 R2 3.23189 -0.00000 -0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 -0.00000 0.00000 0.00000 2.55474 R4 2.53279 -0.00000 -0.00000 0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 -0.00000 0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 -0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 -0.00000 0.00000 0.00000 2.73099 R9 2.53000 0.00000 0.00000 -0.00000 0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 0.00000 0.00000 -0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 -0.00000 0.00000 2.49499 R13 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0.00000 -0.00000 3.13806 D97 3.13968 0.00000 -0.00000 0.00000 0.00000 3.13968 D98 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D99 -0.00204 0.00000 -0.00000 0.00000 0.00000 -0.00204 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13968 0.00000 -0.00000 -0.00000 -0.00000 -3.13968 D102 0.00714 -0.00000 -0.00000 0.00000 -0.00000 0.00714 D103 0.00222 0.00000 -0.00000 -0.00000 -0.00000 0.00222 D104 -3.13415 -0.00000 -0.00000 -0.00000 -0.00000 -3.13415 D105 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D106 0.00050 -0.00000 0.00000 -0.00000 0.00000 0.00050 D107 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D108 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D109 -0.00167 -0.00000 0.00000 0.00000 0.00000 -0.00167 D110 -3.14043 -0.00000 -0.00000 -0.00000 -0.00000 -3.14043 D111 3.13478 0.00000 0.00000 0.00000 0.00000 3.13478 D112 -0.00398 0.00000 0.00000 -0.00000 0.00000 -0.00398 D113 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D114 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D115 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D118 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D120 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D121 0.00057 0.00000 -0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.244352D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747130 -1.563770 2.599355 2 9 0 -3.557642 -0.956614 1.729433 3 9 0 -6.923130 -0.957279 -1.513401 4 8 0 -0.782902 0.324084 -1.209763 5 7 0 -2.191444 1.985876 0.816338 6 7 0 1.565466 -1.040962 0.233172 7 7 0 -1.983726 2.729470 -0.291369 8 7 0 -3.807501 3.454273 0.812053 9 7 0 8.668229 0.759165 -1.745509 10 6 0 -1.504157 -0.181155 -0.113049 11 6 0 -0.862871 -1.542496 0.272661 12 6 0 -1.381599 0.814057 1.060321 13 6 0 -2.968661 -0.393865 -0.487143 14 6 0 -0.774670 -2.470216 -0.935759 15 6 0 0.493708 -1.360423 0.886714 16 6 0 -3.929640 -0.773779 0.442632 17 6 0 -3.407234 -0.212314 -1.795936 18 6 0 2.658687 -0.932242 1.061400 19 6 0 -5.260512 -0.969853 0.133252 20 6 0 -4.733911 -0.398508 -2.159671 21 6 0 -3.287264 2.421195 1.450458 22 6 0 2.399403 -1.179312 2.382293 23 6 0 -5.637025 -0.774498 -1.183373 24 6 0 3.956220 -0.572928 0.480105 25 6 0 -2.977918 3.597057 -0.246088 26 6 0 5.120894 -0.526532 1.254026 27 6 0 4.038270 -0.268034 -0.882536 28 6 0 6.333166 -0.183602 0.688079 29 6 0 5.245824 0.075510 -1.460233 30 6 0 6.401974 0.119883 -0.675902 31 6 0 7.652159 0.472726 -1.265723 32 1 0 -1.515928 -1.984385 1.025802 33 1 0 -0.339406 1.116158 1.146255 34 1 0 -1.705984 0.376733 1.999346 35 1 0 -0.102077 -2.047194 -1.677539 36 1 0 -1.756506 -2.606819 -1.385829 37 1 0 -0.393719 -3.443807 -0.632917 38 1 0 -1.027708 1.259996 -1.300215 39 1 0 -2.679607 0.076289 -2.539473 40 1 0 -5.971673 -1.260265 0.890820 41 1 0 -5.066797 -0.256796 -3.176837 42 1 0 -3.654541 1.967368 2.355622 43 1 0 3.074141 -1.158211 3.220548 44 1 0 -3.100051 4.356491 -1.000022 45 1 0 5.085395 -0.764401 2.307537 46 1 0 3.139025 -0.303922 -1.478823 47 1 0 7.227485 -0.151412 1.293077 48 1 0 5.300223 0.310077 -2.513412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433561 0.000000 3 F 8.724418 4.673594 0.000000 4 O 4.518226 4.240075 6.279847 0.000000 5 N 4.941088 3.370236 6.039760 2.975000 0.000000 6 N 2.557699 5.337803 8.666821 3.075751 4.859650 7 N 5.851988 4.488660 6.283565 2.841004 1.350219 8 N 7.008557 4.512200 5.880193 4.799377 2.183541 9 N 9.328327 12.825406 15.687273 9.476297 11.224989 10 C 3.786430 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118850 6.345016 2.384973 3.809212 12 C 3.543187 2.884120 6.361622 2.398289 1.445177 13 C 4.970136 2.361524 4.124132 2.411467 2.822463 14 C 3.954054 4.139948 6.358161 2.807714 4.993380 15 C 1.743189 4.157724 7.805931 2.976998 4.291004 16 C 5.210347 1.351913 3.580603 3.719902 3.282786 17 C 6.197076 3.606222 3.605042 2.741977 3.624108 18 C 2.533413 6.252168 9.921766 4.310577 5.665619 19 C 6.521209 2.334039 2.340068 4.850459 4.315336 20 C 7.351732 4.101246 2.350015 4.127340 4.583236 21 C 5.785866 3.400077 5.780836 4.212656 1.338818 22 C 1.710243 5.996849 10.106204 5.028929 5.791934 23 C 7.462534 3.583495 1.340296 4.976956 4.846704 24 C 3.971303 7.626674 11.067161 5.110731 6.667406 25 C 6.971847 4.997468 6.157333 4.056983 2.084033 26 C 4.692077 8.702182 12.365384 6.453574 7.744292 27 C 4.963275 8.061910 11.001152 4.868407 6.839270 28 C 6.063137 9.975472 13.460106 7.382274 8.797275 29 C 6.277399 9.420205 12.212818 6.039045 8.009071 30 C 6.748278 10.302350 13.394778 7.207576 8.919391 31 C 8.171021 11.690749 14.647366 8.436557 10.174533 32 H 2.788264 2.391653 6.061380 3.296075 4.032762 33 H 3.236368 3.872147 7.397184 2.524854 2.072510 34 H 3.184860 2.297674 6.429432 3.339645 2.055364 35 H 4.387103 4.973706 6.909531 2.511035 5.181750 36 H 4.820564 3.958803 5.425058 3.093396 5.111904 37 H 3.909431 4.666608 7.042108 3.831608 5.900306 38 H 5.131311 4.526886 6.302203 0.971618 2.522098 39 H 6.390608 4.478994 4.486488 2.329597 3.891823 40 H 6.939273 2.573523 2.603335 5.817727 4.983283 41 H 8.299055 5.180616 2.589144 4.749585 5.407650 42 H 5.648278 2.991851 5.848638 4.864016 2.123768 43 H 2.442404 6.800338 11.063275 6.058187 6.587252 44 H 7.925012 5.990693 6.566250 4.655478 3.121625 45 H 4.420938 8.664481 12.603231 6.927706 7.920863 46 H 4.892843 7.454143 10.083403 3.980992 6.238977 47 H 6.759890 10.823941 14.448724 8.405748 9.670134 48 H 7.098052 9.902929 12.329500 6.221263 8.367832 6 7 8 9 10 6 N 0.000000 7 N 5.204619 0.000000 8 N 7.029297 2.251451 0.000000 9 N 7.589788 10.929811 13.017241 0.000000 10 C 3.206513 2.955253 4.401993 10.345364 0.000000 11 C 2.479903 4.452430 5.824903 10.010621 1.553470 12 C 3.579170 2.420420 3.594076 10.434305 1.543458 13 C 4.636367 3.280799 4.147256 11.761385 1.526422 14 C 2.980839 5.377154 6.881314 10.012638 2.539450 15 C 1.295314 4.924712 6.456569 8.845566 2.526196 16 C 5.505583 4.074076 4.245918 12.878050 2.557919 17 C 5.434306 3.597803 4.517265 12.114583 2.540626 18 C 1.375832 6.065486 7.817627 6.845012 4.390073 19 C 6.827080 4.960102 4.705837 14.160829 3.846155 20 C 6.769091 4.564900 4.953110 13.458420 3.829779 21 C 6.084184 2.197318 1.321159 12.486407 3.520830 22 C 2.309396 6.452818 7.903254 7.752072 4.739286 23 C 7.345303 5.140044 5.021094 14.398209 4.310249 24 C 2.448620 6.839881 8.752366 5.378741 5.506455 25 C 6.510241 1.320293 1.352130 12.080340 4.057653 26 C 3.734682 7.966519 9.785622 4.820146 6.773440 27 C 2.820812 6.752699 8.847786 4.820413 5.596263 28 C 4.865487 8.866566 10.774165 3.501954 7.878162 29 C 4.202281 7.789489 9.926833 3.501660 6.887890 30 C 5.056262 8.790778 10.842765 2.586243 7.931856 31 C 6.448703 9.944473 12.022088 1.159586 9.251722 32 H 3.318629 4.916727 5.905591 10.905241 2.132782 33 H 3.019176 2.715387 4.195969 9.467166 2.150700 34 H 3.978896 3.295434 3.911176 11.036053 2.194125 35 H 2.728373 5.317762 7.084799 9.208612 2.809904 36 H 4.013549 5.452105 6.765656 10.960581 2.750908 37 H 3.219034 6.383896 7.831051 10.050957 3.485432 38 H 3.790809 2.022646 4.123564 9.719069 1.926988 39 H 5.191961 3.546490 4.890362 11.396056 2.708411 40 H 7.568953 5.763616 5.188132 15.011830 4.704352 41 H 7.498666 5.171947 5.591878 13.846726 4.699460 42 H 6.387747 3.221642 2.148695 13.043377 3.915946 43 H 3.348770 7.282145 8.627448 7.722168 5.747027 44 H 7.240188 2.096561 2.144317 12.328379 4.891199 45 H 4.095043 8.302645 9.955766 5.620065 7.044261 46 H 2.439312 6.070757 8.223525 5.636788 4.841441 47 H 5.828649 9.780407 11.619090 3.483949 8.844187 48 H 4.828814 7.990423 10.192906 3.483507 7.232056 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053864 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166210 3.065171 1.390071 3.838189 4.484124 17 C 3.538681 3.648950 1.392209 3.573293 4.871562 18 C 3.660040 4.401531 5.861304 4.259336 2.213818 19 C 4.436958 4.368954 2.443201 4.849398 5.816468 20 C 4.712737 4.803817 2.431764 4.633090 6.126479 21 C 4.793300 2.523224 3.432254 5.994419 5.377192 22 C 3.901908 4.474048 6.137320 4.769763 2.429245 23 C 5.049990 5.066194 2.783843 5.155509 6.497265 24 C 4.920035 5.545511 6.994399 5.290150 3.574139 25 C 5.581892 3.464106 3.998206 6.491667 6.157275 26 C 6.148228 6.642072 8.275879 6.582609 4.716052 27 C 5.194220 5.858378 7.019206 5.293092 4.109438 28 C 7.334992 7.787906 9.378131 7.641124 5.960170 29 C 6.552635 7.128911 8.285227 6.557601 5.491145 30 C 7.512739 8.005020 9.386606 7.634157 6.288138 31 C 8.884452 9.334655 10.684521 8.932034 7.696548 32 H 1.090399 2.801876 2.632336 2.152491 2.108865 33 H 2.847038 1.088493 3.444001 4.169690 2.625813 34 H 2.715827 1.085470 2.893234 4.193722 3.015677 35 H 2.153325 4.161707 3.516794 1.086999 2.720664 36 H 2.163783 4.222155 2.678455 1.088682 3.432408 37 H 2.157582 4.687468 3.994211 1.088447 2.727140 38 H 3.217930 2.428216 2.676498 3.756506 3.736839 39 H 3.718749 3.897132 2.125242 3.561653 4.885983 40 H 5.153797 5.039873 3.415774 5.639966 6.466158 41 H 5.587938 5.716723 3.414003 5.323910 6.974931 42 H 4.944824 2.859055 3.758612 6.230489 5.517232 43 H 4.933333 5.330106 7.130683 5.814601 3.485154 44 H 6.436050 4.443752 4.779769 7.212174 7.011276 45 H 6.334668 6.772672 8.533191 6.911521 4.843301 46 H 4.540588 5.304071 6.188323 4.506079 3.702656 47 H 8.272256 8.666177 10.353229 8.624328 6.853509 48 H 7.012700 7.594228 8.542584 6.864644 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619217 6.743743 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081502 2.420999 0.000000 21 C 3.411190 4.181965 6.837488 4.138592 4.803805 22 C 6.632008 7.218706 1.368586 7.986011 8.492541 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888507 7.715625 1.466494 9.231794 9.083899 25 C 4.525961 4.134930 7.348155 5.119648 4.765485 26 C 9.090196 9.062559 2.502832 10.451137 10.430096 27 C 8.093172 7.501528 2.474532 9.380390 8.865622 28 C 10.282691 10.052191 3.768504 11.633546 11.429612 29 C 9.409108 8.664349 3.750663 10.677784 10.015438 30 C 10.430340 9.878531 4.258800 11.741202 11.246254 31 C 11.773289 11.093267 5.685438 13.068101 12.448812 32 H 2.762546 3.831381 4.305309 3.980934 4.797672 33 H 4.117855 4.453413 3.632039 5.440120 5.703948 34 H 2.948166 4.200642 4.652259 4.234416 5.202573 35 H 4.557077 3.782177 4.045581 5.572170 4.940091 36 H 3.380209 2.937132 5.318560 4.155156 3.786873 37 H 4.559450 4.569074 4.300681 5.512997 5.517435 38 H 3.949047 2.841756 4.896187 4.994365 4.150330 39 H 3.343374 1.079620 6.517731 3.859914 2.142392 40 H 2.146494 3.859172 8.638276 1.078888 3.402966 41 H 3.828962 2.159402 8.837533 3.391557 1.079593 42 H 3.353967 4.695488 7.066795 4.018126 5.210592 43 H 7.544372 8.250336 2.210335 8.890068 9.512600 44 H 5.393435 4.647776 8.085990 5.858484 5.159874 45 H 9.205912 9.448176 2.733118 10.573908 10.793914 46 H 7.340216 6.554575 2.660498 8.578722 7.902886 47 H 11.206785 11.074428 4.640827 12.568417 12.452209 48 H 9.752093 8.752569 4.615231 10.962307 10.065340 21 22 23 24 25 21 C 0.000000 22 C 6.794862 0.000000 23 C 4.761396 8.801251 0.000000 24 C 7.897748 2.531739 9.738488 0.000000 25 C 2.087250 7.657523 5.201908 8.123940 0.000000 26 C 8.912060 3.017552 11.033369 1.399133 9.211139 27 C 8.144830 3.765025 9.693211 1.398743 8.035601 28 C 9.995942 4.397304 12.130002 2.417581 10.092687 29 C 9.316005 4.943854 10.919504 2.418359 9.028032 30 C 10.183259 5.202022 12.082836 2.792499 10.012884 31 C 11.438757 6.605202 13.347838 4.219155 11.126528 32 H 4.767294 4.221141 4.829878 5.677535 5.908266 33 H 3.238136 3.781276 6.088227 4.663601 3.880106 34 H 2.642262 4.407054 5.187303 5.938897 4.126775 35 H 6.316350 4.846943 5.700842 4.826869 6.494388 36 H 5.972325 5.788619 4.296139 6.344578 6.424868 37 H 6.863767 4.692650 5.909354 5.329422 7.510092 38 H 3.744353 5.590723 5.039705 5.600776 3.221235 39 H 4.667695 7.183081 3.362910 7.319395 4.212411 40 H 4.590467 8.503291 2.156440 9.960129 5.817964 41 H 5.634734 9.354096 2.137071 9.741048 5.273034 42 H 1.077113 6.822942 4.896178 8.239803 3.143660 43 H 7.510847 1.076284 9.768631 2.937797 8.441418 44 H 3.128142 8.504655 5.726858 8.733895 1.077067 45 H 8.999112 2.718877 11.276384 2.156665 9.516319 46 H 7.569949 4.027601 8.793621 2.139527 7.358957 47 H 10.826034 5.055031 13.115512 3.397024 10.980450 48 H 9.690924 5.882258 11.071075 3.398115 9.190898 26 27 28 29 30 26 C 0.000000 27 C 2.409107 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798885 6.118556 8.060096 7.492985 8.367611 33 H 5.703063 5.019564 6.813407 6.250721 7.054007 34 H 6.926590 6.458902 8.164638 7.770910 8.541774 35 H 6.179476 4.576015 7.105032 5.757876 6.928360 36 H 7.654742 6.269183 8.695739 7.498870 8.631321 37 H 6.517822 5.458056 7.591109 6.698842 7.673538 38 H 6.893558 5.307868 7.760139 6.386377 7.542533 39 H 8.694933 6.927761 9.576780 7.998576 9.270918 40 H 11.122739 10.214121 12.353516 11.538803 12.548568 41 H 11.112802 9.389686 12.037528 10.459795 11.744330 42 H 9.189195 8.640719 10.351891 9.866933 10.664746 43 H 2.907822 4.307813 4.240814 5.305468 5.281129 44 H 9.823879 8.506213 10.604137 9.391072 10.408765 45 H 1.080614 3.394026 2.125300 3.863584 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372381 3.318445 0.000000 34 H 9.911848 2.561013 1.772582 0.000000 35 H 8.163809 3.051389 4.246991 4.686942 0.000000 36 H 9.900556 2.502253 4.720189 4.512599 1.770709 37 H 8.970833 2.478026 4.895067 4.821553 1.768282 38 H 8.715565 4.021781 2.545518 3.482429 3.454949 39 H 10.417533 4.279219 4.488035 4.651783 3.449025 40 H 13.901897 4.516219 6.118420 4.701563 6.455066 41 H 12.882407 5.766751 6.551515 6.203974 5.486517 42 H 11.966184 4.685983 3.630047 2.540458 6.708434 43 H 6.613988 5.154435 4.596493 5.166912 5.905075 44 H 11.435220 6.842523 4.767329 5.174757 7.103102 45 H 4.570224 6.834374 5.857776 6.893474 6.666052 46 H 4.584428 5.546683 4.583355 6.002921 3.685543 47 H 2.667837 8.937477 7.673729 8.976893 8.132713 48 H 2.667356 8.015641 6.771140 8.334048 5.953172 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935827 4.793015 0.000000 39 H 3.063018 4.609915 2.380271 0.000000 40 H 4.976341 6.180873 5.966166 4.938723 0.000000 41 H 4.437155 6.202115 4.704956 2.493162 4.286208 42 H 6.206785 6.988929 4.556947 5.337473 4.234661 43 H 6.830251 5.665615 6.565835 8.234527 9.341562 44 H 7.102228 8.264602 3.738048 4.568020 6.585548 45 H 7.990436 6.770980 7.381334 9.192144 11.158481 46 H 5.410934 4.801533 4.454144 5.926720 9.462273 47 H 9.691113 8.522445 8.767294 10.625006 13.251759 48 H 7.718624 7.074524 6.512826 7.983297 11.878990 41 42 43 44 45 41 H 0.000000 42 H 6.127762 0.000000 43 H 10.392976 7.469437 0.000000 44 H 5.467086 4.156406 9.292244 0.000000 45 H 11.550023 9.157038 2.243618 10.206126 0.000000 46 H 8.379796 8.124915 4.776831 7.802228 4.282163 47 H 13.082072 11.137176 4.688183 11.499456 2.448149 48 H 10.403682 10.326756 6.323734 9.446080 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901098 0.0620183 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3312136226 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2913981445 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 77. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3312 1614. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 77. Iteration 1 A^-1*A deviation from orthogonality is 3.87D-15 for 3314 2778. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000655 -0.000003257 -0.000002030 2 9 0.000000393 -0.000003311 -0.000000838 3 9 0.000000105 0.000000045 -0.000000530 4 8 -0.000000223 0.000001376 0.000000636 5 7 -0.000000540 -0.000001693 0.000002984 6 7 0.000000255 0.000000140 -0.000001404 7 7 -0.000000828 -0.000000190 0.000003930 8 7 -0.000000951 -0.000002182 0.000005097 9 7 -0.000000352 0.000004791 0.000000352 10 6 0.000000014 -0.000000283 0.000000023 11 6 0.000000440 -0.000000618 -0.000001847 12 6 -0.000000162 -0.000001818 0.000001343 13 6 0.000000030 -0.000000206 -0.000000131 14 6 0.000000590 0.000001026 -0.000003091 15 6 0.000000432 -0.000001053 -0.000001722 16 6 0.000000244 -0.000001717 -0.000000545 17 6 -0.000000125 0.000001417 0.000000158 18 6 0.000000328 -0.000000694 -0.000001342 19 6 0.000000264 -0.000001674 -0.000000686 20 6 -0.000000099 0.000001528 0.000000017 21 6 -0.000000577 -0.000002866 0.000003645 22 6 0.000000508 -0.000002488 -0.000001627 23 6 0.000000083 -0.000000028 -0.000000404 24 6 0.000000196 0.000000480 -0.000000981 25 6 -0.000001043 -0.000000525 0.000005177 26 6 0.000000269 -0.000000226 -0.000001014 27 6 -0.000000007 0.000002329 -0.000000614 28 6 0.000000100 0.000000890 -0.000000771 29 6 -0.000000084 0.000003440 -0.000000191 30 6 -0.000000067 0.000002729 -0.000000309 31 6 -0.000000483 0.000003784 0.000000181 32 1 0.000000627 -0.000001800 -0.000002378 33 1 -0.000000247 -0.000001627 0.000001648 34 1 0.000000044 -0.000003149 0.000000786 35 1 0.000000402 0.000002195 -0.000002585 36 1 0.000000590 0.000001341 -0.000003183 37 1 0.000000893 0.000000725 -0.000004419 38 1 -0.000000498 0.000001437 0.000001893 39 1 -0.000000276 0.000002613 0.000000471 40 1 0.000000405 -0.000002885 -0.000001017 41 1 -0.000000236 0.000002785 0.000000238 42 1 -0.000000371 -0.000004175 0.000003068 43 1 0.000000589 -0.000003423 -0.000001681 44 1 -0.000001355 0.000000452 0.000006201 45 1 0.000000391 -0.000001646 -0.000001337 46 1 -0.000000087 0.000002858 -0.000000552 47 1 0.000000114 0.000000309 -0.000000713 48 1 -0.000000351 0.000004846 0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006201 RMS 0.000001818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000019 Search for a local minimum. Step number 242 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 242 DE= 8.19D-12 DEPred=-4.24D-12 R=-1.93D+00 Trust test=-1.93D+00 RLast= 2.43D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-4.54317212D-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= 1.41320464D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001718 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 -0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 -0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 -0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 -0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 -0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 -0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 -0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 -0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 -0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 -0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 -0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 -0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 -0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 -0.00000 0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 -0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 -0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 0.00000 0.00000 0.00000 0.00000 1.56033 A2 1.86440 0.00000 0.00000 0.00000 0.00000 1.86440 A3 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A4 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A5 2.26836 0.00000 0.00000 0.00000 0.00000 2.26836 A6 1.95327 -0.00000 0.00000 -0.00000 -0.00000 1.95327 A7 1.79047 -0.00000 0.00000 0.00000 0.00000 1.79047 A8 1.79172 -0.00000 0.00000 0.00000 0.00000 1.79172 A9 1.87204 -0.00000 0.00000 0.00000 0.00000 1.87204 A10 1.89699 -0.00000 0.00000 -0.00000 -0.00000 1.89699 A11 1.92939 0.00000 0.00000 -0.00000 -0.00000 1.92939 A12 1.92145 0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91219 -0.00000 0.00000 -0.00000 -0.00000 1.91219 A14 1.93088 0.00000 0.00000 0.00000 0.00000 1.93088 A15 1.93906 -0.00000 0.00000 0.00000 0.00000 1.93906 A16 1.94826 0.00000 0.00000 -0.00000 -0.00000 1.94826 A17 1.85396 0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92373 -0.00000 0.00000 0.00000 0.00000 1.92373 A19 1.91261 0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.88394 -0.00000 0.00000 -0.00000 -0.00000 1.88394 A21 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A22 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A23 1.88101 0.00000 0.00000 -0.00000 -0.00000 1.88101 A24 1.89125 -0.00000 0.00000 -0.00000 -0.00000 1.89125 A25 1.95427 0.00000 0.00000 0.00000 0.00000 1.95427 A26 1.90673 -0.00000 0.00000 0.00000 0.00000 1.90673 A27 2.13819 -0.00000 0.00000 -0.00000 -0.00000 2.13819 A28 2.11118 0.00000 0.00000 -0.00000 -0.00000 2.11118 A29 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 A30 1.91725 0.00000 0.00000 -0.00000 -0.00000 1.91725 A31 1.93000 -0.00000 0.00000 0.00000 0.00000 1.93000 A32 1.92164 -0.00000 0.00000 0.00000 0.00000 1.92164 A33 1.90154 -0.00000 0.00000 -0.00000 -0.00000 1.90154 A34 1.89801 -0.00000 0.00000 -0.00000 -0.00000 1.89801 A35 1.89487 0.00000 0.00000 -0.00000 -0.00000 1.89487 A36 1.98688 0.00000 0.00000 0.00000 0.00000 1.98688 A37 2.11701 -0.00000 0.00000 0.00000 0.00000 2.11701 A38 2.17928 0.00000 0.00000 -0.00000 -0.00000 2.17928 A39 2.07532 -0.00000 0.00000 -0.00000 -0.00000 2.07532 A40 2.04815 0.00000 0.00000 -0.00000 -0.00000 2.04815 A41 2.15969 0.00000 0.00000 0.00000 0.00000 2.15969 A42 2.12927 0.00000 0.00000 -0.00000 -0.00000 2.12927 A43 2.06007 0.00000 0.00000 0.00000 0.00000 2.06007 A44 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A45 2.00006 -0.00000 0.00000 0.00000 0.00000 2.00006 A46 2.07577 0.00000 0.00000 -0.00000 -0.00000 2.07577 A47 2.20735 -0.00000 0.00000 0.00000 0.00000 2.20735 A48 2.04396 -0.00000 0.00000 -0.00000 -0.00000 2.04396 A49 2.11342 0.00000 0.00000 -0.00000 -0.00000 2.11342 A50 2.12580 -0.00000 0.00000 0.00000 0.00000 2.12580 A51 2.06677 -0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12228 0.00000 0.00000 0.00000 0.00000 2.12228 A53 2.09413 0.00000 0.00000 -0.00000 -0.00000 2.09413 A54 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A55 2.14138 -0.00000 0.00000 0.00000 0.00000 2.14138 A56 2.21589 -0.00000 0.00000 -0.00000 -0.00000 2.21589 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10740 0.00000 0.00000 0.00000 0.00000 2.10740 A59 2.25156 0.00000 0.00000 -0.00000 -0.00000 2.25156 A60 2.06724 0.00000 0.00000 0.00000 0.00000 2.06724 A61 2.08310 0.00000 0.00000 -0.00000 -0.00000 2.08310 A62 2.13285 -0.00000 0.00000 0.00000 0.00000 2.13285 A63 2.12396 0.00000 0.00000 0.00000 0.00000 2.12396 A64 2.08456 0.00000 0.00000 -0.00000 -0.00000 2.08456 A65 2.07466 -0.00000 0.00000 0.00000 0.00000 2.07466 A66 2.00363 -0.00000 0.00000 -0.00000 -0.00000 2.00363 A67 2.12317 0.00000 0.00000 0.00000 0.00000 2.12317 A68 2.15637 0.00000 0.00000 -0.00000 -0.00000 2.15637 A69 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10857 A70 2.09974 0.00000 0.00000 -0.00000 -0.00000 2.09974 A71 2.07486 0.00000 0.00000 0.00000 0.00000 2.07486 A72 2.10908 -0.00000 0.00000 -0.00000 -0.00000 2.10908 A73 2.07370 0.00000 0.00000 -0.00000 -0.00000 2.07370 A74 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A75 2.09040 0.00000 0.00000 -0.00000 -0.00000 2.09040 A76 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A77 2.09308 0.00000 0.00000 0.00000 0.00000 2.09308 A78 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A79 2.10072 -0.00000 0.00000 -0.00000 -0.00000 2.10072 A80 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A81 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A82 2.09419 -0.00000 0.00000 -0.00000 -0.00000 2.09419 A83 2.09518 -0.00000 0.00000 -0.00000 -0.00000 2.09518 A84 3.14188 0.00000 0.00000 -0.00000 -0.00000 3.14188 A85 3.14202 -0.00000 0.00000 0.00000 0.00000 3.14202 D1 0.00568 -0.00000 0.00000 -0.00000 -0.00000 0.00568 D2 -3.13061 -0.00000 0.00000 -0.00000 -0.00000 -3.13061 D3 -0.00497 0.00000 0.00000 0.00000 0.00000 -0.00497 D4 3.13808 0.00000 0.00000 -0.00000 -0.00000 3.13808 D5 -2.89022 -0.00000 0.00000 -0.00000 -0.00000 -2.89022 D6 -0.81325 0.00000 0.00000 -0.00000 -0.00000 -0.81325 D7 1.30911 0.00000 0.00000 -0.00000 -0.00000 1.30911 D8 3.02681 0.00000 0.00000 0.00000 0.00000 3.02681 D9 0.01442 0.00000 0.00000 -0.00000 -0.00000 0.01442 D10 -1.01124 0.00000 0.00000 0.00000 0.00000 -1.01124 D11 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0.00222 -0.00000 0.00000 0.00000 0.00000 0.00222 D104 -3.13415 0.00000 0.00000 0.00000 0.00000 -3.13415 D105 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D106 0.00050 0.00000 0.00000 -0.00000 -0.00000 0.00050 D107 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D108 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D109 -0.00167 0.00000 0.00000 -0.00000 -0.00000 -0.00167 D110 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D111 3.13478 0.00000 0.00000 -0.00000 -0.00000 3.13478 D112 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D113 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D114 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D115 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D120 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.837131D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747130 -1.563771 2.599359 2 9 0 -3.557642 -0.956606 1.729436 3 9 0 -6.923129 -0.957281 -1.513399 4 8 0 -0.782901 0.324078 -1.209765 5 7 0 -2.191441 1.985878 0.816330 6 7 0 1.565465 -1.040962 0.233176 7 7 0 -1.983723 2.729467 -0.291379 8 7 0 -3.807495 3.454278 0.812042 9 7 0 8.668222 0.759177 -1.745509 10 6 0 -1.504156 -0.181157 -0.113049 11 6 0 -0.862872 -1.542498 0.272666 12 6 0 -1.381597 0.814058 1.060317 13 6 0 -2.968660 -0.393867 -0.487143 14 6 0 -0.774671 -2.470222 -0.935751 15 6 0 0.493707 -1.360424 0.886719 16 6 0 -3.929640 -0.773776 0.442634 17 6 0 -3.407232 -0.212321 -1.795937 18 6 0 2.658687 -0.932244 1.061404 19 6 0 -5.260512 -0.969849 0.133254 20 6 0 -4.733909 -0.398516 -2.159671 21 6 0 -3.287259 2.421201 1.450451 22 6 0 2.399404 -1.179313 2.382296 23 6 0 -5.637024 -0.774500 -1.183372 24 6 0 3.956219 -0.572928 0.480107 25 6 0 -2.977913 3.597056 -0.246100 26 6 0 5.120899 -0.526562 1.254021 27 6 0 4.038261 -0.268001 -0.882527 28 6 0 6.333169 -0.183629 0.688073 29 6 0 5.245813 0.075546 -1.460225 30 6 0 6.401970 0.119890 -0.675901 31 6 0 7.652154 0.472736 -1.265723 32 1 0 -1.515929 -1.984383 1.025809 33 1 0 -0.339403 1.116159 1.146250 34 1 0 -1.705982 0.376738 1.999344 35 1 0 -0.102079 -2.047203 -1.677533 36 1 0 -1.756508 -2.606827 -1.385820 37 1 0 -0.393721 -3.443812 -0.632905 38 1 0 -1.027706 1.259989 -1.300221 39 1 0 -2.679605 0.076277 -2.539474 40 1 0 -5.971673 -1.260257 0.890824 41 1 0 -5.066795 -0.256808 -3.176838 42 1 0 -3.654535 1.967378 2.355616 43 1 0 3.074141 -1.158211 3.220551 44 1 0 -3.100046 4.356488 -1.000037 45 1 0 5.085406 -0.764459 2.307525 46 1 0 3.139010 -0.303867 -1.478808 47 1 0 7.227493 -0.151462 1.293065 48 1 0 5.300207 0.310139 -2.513398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433563 0.000000 3 F 8.724419 4.673594 0.000000 4 O 4.518229 4.240075 6.279847 0.000000 5 N 4.941093 3.370234 6.039760 2.975000 0.000000 6 N 2.557699 5.337802 8.666819 3.075749 4.859647 7 N 5.851993 4.488658 6.283564 2.841004 1.350219 8 N 7.008561 4.512198 5.880196 4.799378 2.183541 9 N 9.328326 12.825401 15.687267 9.476289 11.224976 10 C 3.786433 2.865812 5.650541 1.406505 2.456042 11 C 2.829498 3.118851 6.345016 2.384974 3.809212 12 C 3.543191 2.884119 6.361623 2.398289 1.445178 13 C 4.970137 2.361523 4.124132 2.411467 2.822463 14 C 3.954052 4.139949 6.358161 2.807715 4.993380 15 C 1.743189 4.157725 7.805931 2.976998 4.291004 16 C 5.210349 1.351913 3.580603 3.719902 3.282784 17 C 6.197077 3.606222 3.605042 2.741977 3.624109 18 C 2.533413 6.252168 9.921766 4.310577 5.665618 19 C 6.521211 2.334039 2.340068 4.850459 4.315335 20 C 7.351733 4.101246 2.350015 4.127339 4.583237 21 C 5.785870 3.400076 5.780839 4.212657 1.338818 22 C 1.710243 5.996851 10.106204 5.028931 5.791937 23 C 7.462535 3.583495 1.340296 4.976955 4.846704 24 C 3.971303 7.626673 11.067159 5.110728 6.667402 25 C 6.971852 4.997465 6.157334 4.056983 2.084033 26 C 4.692078 8.702186 12.365385 6.453579 7.744304 27 C 4.963274 8.061902 11.001144 4.868392 6.839245 28 C 6.063138 9.975474 13.460106 7.382276 8.797283 29 C 6.277398 9.420196 12.212810 6.039031 8.009046 30 C 6.748278 10.302347 13.394774 7.207570 8.919381 31 C 8.171020 11.690745 14.647360 8.436550 10.174522 32 H 2.788263 2.391654 6.061380 3.296075 4.032762 33 H 3.236373 3.872147 7.397184 2.524853 2.072510 34 H 3.184863 2.297673 6.429432 3.339645 2.055364 35 H 4.387102 4.973706 6.909530 2.511035 5.181749 36 H 4.820563 3.958804 5.425058 3.093397 5.111904 37 H 3.909428 4.666610 7.042108 3.831608 5.900306 38 H 5.131315 4.526885 6.302202 0.971618 2.522098 39 H 6.390609 4.478994 4.486488 2.329597 3.891825 40 H 6.939274 2.573523 2.603335 5.817727 4.983281 41 H 8.299056 5.180616 2.589143 4.749585 5.407651 42 H 5.648282 2.991851 5.848642 4.864017 2.123768 43 H 2.442404 6.800340 11.063276 6.058189 6.587255 44 H 7.925016 5.990691 6.566250 4.655478 3.121626 45 H 4.420939 8.664490 12.603236 6.927717 7.920890 46 H 4.892842 7.454130 10.083392 3.980965 6.238934 47 H 6.759891 10.823947 14.448727 8.405754 9.670151 48 H 7.098051 9.902917 12.329489 6.221242 8.367794 6 7 8 9 10 6 N 0.000000 7 N 5.204616 0.000000 8 N 7.029293 2.251451 0.000000 9 N 7.589786 10.929797 13.017225 0.000000 10 C 3.206511 2.955253 4.401994 10.345358 0.000000 11 C 2.479903 4.452430 5.824903 10.010619 1.553470 12 C 3.579167 2.420420 3.594076 10.434296 1.543458 13 C 4.636365 3.280799 4.147257 11.761379 1.526422 14 C 2.980840 5.377154 6.881315 10.012640 2.539450 15 C 1.295314 4.924712 6.456569 8.845565 2.526196 16 C 5.505582 4.074074 4.245918 12.878045 2.557919 17 C 5.434304 3.597804 4.517268 12.114576 2.540626 18 C 1.375832 6.065486 7.817625 6.845011 4.390072 19 C 6.827079 4.960101 4.705838 14.160824 3.846155 20 C 6.769089 4.564900 4.953114 13.458414 3.829779 21 C 6.084181 2.197318 1.321159 12.486393 3.520831 22 C 2.309397 6.452821 7.903256 7.752071 4.739287 23 C 7.345302 5.140044 5.021097 14.398203 4.310249 24 C 2.448619 6.839877 8.752361 5.378740 5.506452 25 C 6.510238 1.320293 1.352130 12.080325 4.057653 26 C 3.734681 7.966533 9.785635 4.820146 6.773444 27 C 2.820812 6.752671 8.847757 4.820413 5.596251 28 C 4.865486 8.866575 10.774173 3.501953 7.878164 29 C 4.202280 7.789460 9.926803 3.501660 6.887878 30 C 5.056261 8.790767 10.842753 2.586243 7.931851 31 C 6.448702 9.944461 12.022073 1.159586 9.251716 32 H 3.318629 4.916726 5.905591 10.905240 2.132782 33 H 3.019172 2.715387 4.195969 9.467155 2.150700 34 H 3.978893 3.295434 3.911176 11.036045 2.194125 35 H 2.728375 5.317761 7.084799 9.208614 2.809903 36 H 4.013550 5.452106 6.765658 10.960582 2.750909 37 H 3.219036 6.383895 7.831052 10.050961 3.485432 38 H 3.790807 2.022645 4.123564 9.719059 1.926988 39 H 5.191958 3.546491 4.890367 11.396048 2.708411 40 H 7.568952 5.763614 5.188132 15.011825 4.704352 41 H 7.498664 5.171948 5.591883 13.846719 4.699459 42 H 6.387743 3.221642 2.148695 13.043363 3.915947 43 H 3.348770 7.282148 8.627450 7.722168 5.747028 44 H 7.240184 2.096561 2.144317 12.328362 4.891199 45 H 4.095041 8.302674 9.955797 5.620065 7.044271 46 H 2.439312 6.070708 8.223478 5.636788 4.841420 47 H 5.828648 9.780425 11.619110 3.483948 8.844193 48 H 4.828813 7.990378 10.192860 3.483507 7.232040 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053864 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166210 3.065171 1.390071 3.838190 4.484124 17 C 3.538680 3.648951 1.392209 3.573292 4.871561 18 C 3.660040 4.401529 5.861303 4.259336 2.213818 19 C 4.436959 4.368954 2.443201 4.849398 5.816468 20 C 4.712737 4.803817 2.431764 4.633089 6.126478 21 C 4.793301 2.523224 3.432256 5.994420 5.377191 22 C 3.901908 4.474050 6.137321 4.769762 2.429245 23 C 5.049989 5.066194 2.783843 5.155508 6.497265 24 C 4.920034 5.545507 6.994397 5.290151 3.574139 25 C 5.581892 3.464106 3.998206 6.491668 6.157275 26 C 6.148227 6.642081 8.275882 6.582603 4.716051 27 C 5.194219 5.858357 7.019196 5.293101 4.109437 28 C 7.334991 7.787911 9.378132 7.641119 5.960170 29 C 6.552634 7.128892 8.285216 6.557609 5.491144 30 C 7.512738 8.005013 9.386601 7.634158 6.288137 31 C 8.884451 9.334646 10.684516 8.932035 7.696547 32 H 1.090399 2.801876 2.632335 2.152491 2.108865 33 H 2.847037 1.088493 3.444000 4.169689 2.625813 34 H 2.715827 1.085470 2.893234 4.193722 3.015676 35 H 2.153325 4.161707 3.516794 1.086999 2.720664 36 H 2.163783 4.222156 2.678456 1.088682 3.432408 37 H 2.157582 4.687468 3.994211 1.088447 2.727139 38 H 3.217930 2.428216 2.676498 3.756507 3.736840 39 H 3.718748 3.897133 2.125242 3.561651 4.885982 40 H 5.153797 5.039872 3.415774 5.639966 6.466158 41 H 5.587937 5.716723 3.414003 5.323909 6.974930 42 H 4.944825 2.859055 3.758614 6.230490 5.517232 43 H 4.933333 5.330108 7.130684 5.814600 3.485154 44 H 6.436051 4.443753 4.779769 7.212175 7.011276 45 H 6.334667 6.772692 8.533199 6.911509 4.843300 46 H 4.540587 5.304037 6.188307 4.506097 3.702656 47 H 8.272255 8.666189 10.353233 8.624320 6.853508 48 H 7.012699 7.594200 8.542569 6.864657 6.119968 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619217 6.743742 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081501 2.420999 0.000000 21 C 3.411191 4.181969 6.837486 4.138594 4.803809 22 C 6.632009 7.218706 1.368586 7.986011 8.492541 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888505 7.715622 1.466493 9.231792 9.083896 25 C 4.525959 4.134932 7.348155 5.119647 4.765487 26 C 9.090199 9.062561 2.502832 10.451140 10.430097 27 C 8.093164 7.501519 2.474532 9.380383 8.865613 28 C 10.282692 10.052191 3.768504 11.633547 11.429612 29 C 9.409100 8.664339 3.750663 10.677776 10.015429 30 C 10.430336 9.878526 4.258800 11.741199 11.246249 31 C 11.773284 11.093261 5.685437 13.068096 12.448806 32 H 2.762546 3.831381 4.305309 3.980934 4.797671 33 H 4.117854 4.453414 3.632038 5.440120 5.703949 34 H 2.948166 4.200643 4.652257 4.234416 5.202573 35 H 4.557076 3.782175 4.045582 5.572170 4.940089 36 H 3.380210 2.937131 5.318560 4.155157 3.786872 37 H 4.559452 4.569073 4.300680 5.512999 5.517434 38 H 3.949046 2.841756 4.896187 4.994365 4.150330 39 H 3.343374 1.079620 6.517729 3.859914 2.142392 40 H 2.146494 3.859172 8.638275 1.078888 3.402966 41 H 3.828962 2.159402 8.837532 3.391557 1.079593 42 H 3.353969 4.695491 7.066793 4.018129 5.210597 43 H 7.544373 8.250337 2.210335 8.890069 9.512601 44 H 5.393434 4.647777 8.085989 5.858483 5.159875 45 H 9.205919 9.448182 2.733118 10.573914 10.793919 46 H 7.340202 6.554559 2.660497 8.578709 7.902872 47 H 11.206789 11.074431 4.640827 12.568421 12.452211 48 H 9.752080 8.752554 4.615230 10.962295 10.065326 21 22 23 24 25 21 C 0.000000 22 C 6.794863 0.000000 23 C 4.761399 8.801252 0.000000 24 C 7.897743 2.531739 9.738486 0.000000 25 C 2.087250 7.657526 5.201909 8.123935 0.000000 26 C 8.912071 3.017553 11.033371 1.399133 9.211153 27 C 8.144804 3.765025 9.693203 1.398743 8.035571 28 C 9.995949 4.397305 12.130003 2.417581 10.092696 29 C 9.315978 4.943853 10.919495 2.418359 9.028001 30 C 10.183248 5.202022 12.082832 2.792498 10.012872 31 C 11.438744 6.605202 13.347832 4.219155 11.126514 32 H 4.767295 4.221140 4.829878 5.677535 5.908266 33 H 3.238136 3.781279 6.088227 4.663596 3.880106 34 H 2.642262 4.407055 5.187304 5.938894 4.126775 35 H 6.316350 4.846943 5.700841 4.826870 6.494388 36 H 5.972327 5.788618 4.296139 6.344579 6.424869 37 H 6.863768 4.692647 5.909354 5.329423 7.510092 38 H 3.744354 5.590725 5.039704 5.600773 3.221235 39 H 4.667699 7.183082 3.362910 7.319392 4.212414 40 H 4.590468 8.503291 2.156440 9.960128 5.817962 41 H 5.634739 9.354096 2.137071 9.741045 5.273037 42 H 1.077113 6.822943 4.896181 8.239798 3.143660 43 H 7.510849 1.076284 9.768632 2.937797 8.441421 44 H 3.128142 8.504659 5.726858 8.733890 1.077067 45 H 8.999140 2.718879 11.276389 2.156665 9.516350 46 H 7.569907 4.027599 8.793609 2.139527 7.358907 47 H 10.826051 5.055033 13.115514 3.397024 10.980470 48 H 9.690885 5.882257 11.071063 3.398115 9.190850 26 27 28 29 30 26 C 0.000000 27 C 2.409107 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798883 6.118557 8.060095 7.492985 8.367610 33 H 5.703074 5.019540 6.813413 6.250698 7.053999 34 H 6.926598 6.458885 8.164643 7.770894 8.541767 35 H 6.179470 4.576025 7.105027 5.757884 6.928362 36 H 7.654737 6.269191 8.695734 7.498877 8.631322 37 H 6.517812 5.458071 7.591102 6.698857 7.673540 38 H 6.893566 5.307847 7.760143 6.386356 7.542525 39 H 8.694935 6.927750 9.576780 7.998565 9.270912 40 H 11.122742 10.214114 12.353517 11.538795 12.548564 41 H 11.112803 9.389677 12.037528 10.459786 11.744324 42 H 9.189206 8.640695 10.351897 9.866908 10.664736 43 H 2.907824 4.307812 4.240816 5.305467 5.281129 44 H 9.823894 8.506182 10.604147 9.391039 10.408753 45 H 1.080614 3.394026 2.125301 3.863584 3.378793 46 H 3.383169 1.079579 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764338 0.000000 33 H 8.372371 3.318445 0.000000 34 H 9.911840 2.561013 1.772583 0.000000 35 H 8.163810 3.051389 4.246990 4.686941 0.000000 36 H 9.900558 2.502253 4.720189 4.512599 1.770709 37 H 8.970836 2.478027 4.895067 4.821553 1.768282 38 H 8.715556 4.021782 2.545518 3.482430 3.454949 39 H 10.417526 4.279218 4.488035 4.651784 3.449022 40 H 13.901892 4.516219 6.118419 4.701563 6.455066 41 H 12.882401 5.766750 6.551516 6.203975 5.486514 42 H 11.966172 4.685983 3.630047 2.540458 6.708435 43 H 6.613988 5.154435 4.596496 5.166913 5.905075 44 H 11.435205 6.842523 4.767329 5.174757 7.103102 45 H 4.570224 6.834371 5.857801 6.893493 6.666042 46 H 4.584428 5.546684 4.583314 6.002892 3.685562 47 H 2.667837 8.937475 7.673744 8.976904 8.132706 48 H 2.667356 8.015642 6.771107 8.334024 5.953185 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935829 4.793015 0.000000 39 H 3.063017 4.609913 2.380272 0.000000 40 H 4.976341 6.180875 5.966165 4.938723 0.000000 41 H 4.437154 6.202114 4.704956 2.493162 4.286208 42 H 6.206787 6.988930 4.556948 5.337477 4.234663 43 H 6.830250 5.665612 6.565837 8.234528 9.341563 44 H 7.102230 8.264603 3.738048 4.568024 6.585546 45 H 7.990426 6.770959 7.381351 9.192150 11.158488 46 H 5.410949 4.801562 4.454106 5.926703 9.462261 47 H 9.691105 8.522431 8.767305 10.625009 13.251763 48 H 7.718636 7.074546 6.512794 7.983280 11.878979 41 42 43 44 45 41 H 0.000000 42 H 6.127767 0.000000 43 H 10.392976 7.469438 0.000000 44 H 5.467089 4.156406 9.292247 0.000000 45 H 11.550027 9.157063 2.243623 10.206159 0.000000 46 H 8.379783 8.124877 4.776829 7.802176 4.282163 47 H 13.082074 11.137192 4.688185 11.499478 2.448149 48 H 10.403668 10.326720 6.323733 9.446028 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901095 0.0620183 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3314420175 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2916265390 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 2036. Iteration 1 A*A^-1 deviation from orthogonality is 3.51D-15 for 1329 229. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2036. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1329 229. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000653 -0.000003309 -0.000002015 2 9 0.000000393 -0.000003316 -0.000000822 3 9 0.000000162 0.000000051 -0.000000500 4 8 -0.000000197 0.000001303 0.000000658 5 7 -0.000000339 -0.000001660 0.000003012 6 7 0.000000361 0.000000098 -0.000001380 7 7 -0.000000859 -0.000000257 0.000003864 8 7 -0.000000922 -0.000002157 0.000005028 9 7 -0.000000424 0.000004795 0.000000383 10 6 0.000000035 -0.000000243 -0.000000017 11 6 0.000000404 -0.000000599 -0.000001825 12 6 -0.000000177 -0.000001752 0.000001330 13 6 0.000000050 -0.000000201 -0.000000145 14 6 0.000000593 0.000000988 -0.000003116 15 6 0.000000391 -0.000001016 -0.000001707 16 6 0.000000138 -0.000001753 -0.000000528 17 6 -0.000000140 0.000001422 0.000000130 18 6 0.000000309 -0.000000665 -0.000001357 19 6 0.000000338 -0.000001667 -0.000000663 20 6 -0.000000140 0.000001521 0.000000043 21 6 -0.000000730 -0.000002872 0.000003573 22 6 0.000000553 -0.000002446 -0.000001686 23 6 0.000000035 -0.000000026 -0.000000465 24 6 0.000000180 0.000000472 -0.000000948 25 6 -0.000001090 -0.000000491 0.000005330 26 6 0.000000190 -0.000000223 -0.000001014 27 6 -0.000000051 0.000002293 -0.000000603 28 6 0.000000092 0.000000865 -0.000000515 29 6 -0.000000320 0.000003395 -0.000000309 30 6 -0.000000178 0.000002712 -0.000000258 31 6 -0.000000070 0.000003850 -0.000000007 32 1 0.000000634 -0.000001792 -0.000002401 33 1 -0.000000241 -0.000001632 0.000001664 34 1 0.000000042 -0.000003151 0.000000777 35 1 0.000000416 0.000002203 -0.000002592 36 1 0.000000595 0.000001348 -0.000003176 37 1 0.000000887 0.000000731 -0.000004415 38 1 -0.000000527 0.000001444 0.000001917 39 1 -0.000000272 0.000002624 0.000000477 40 1 0.000000395 -0.000002889 -0.000001026 41 1 -0.000000232 0.000002792 0.000000233 42 1 -0.000000368 -0.000004187 0.000003105 43 1 0.000000586 -0.000003422 -0.000001686 44 1 -0.000001331 0.000000424 0.000006215 45 1 0.000000398 -0.000001603 -0.000001343 46 1 -0.000000040 0.000002826 -0.000000548 47 1 0.000000141 0.000000355 -0.000000705 48 1 -0.000000320 0.000004822 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006215 RMS 0.000001816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000044 Search for a local minimum. Step number 243 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 243 DE= -2.23D-11 DEPred=-2.84D-12 R= 7.85D+00 Trust test= 7.85D+00 RLast= 5.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-4.78001566D-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= 1.41320464D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006258 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 -0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 -0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 -0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 -0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 -0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 -0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 0.00000 0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 -0.00000 0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 0.00000 0.00000 0.00000 0.00000 2.64378 R48 2.04131 0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 -0.00000 0.00000 0.00000 0.00000 1.56033 A2 1.86440 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000423 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-3.692660D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747129 -1.563771 2.599343 2 9 0 -3.557640 -0.956635 1.729427 3 9 0 -6.923132 -0.957272 -1.513403 4 8 0 -0.782906 0.324100 -1.209759 5 7 0 -2.191449 1.985873 0.816357 6 7 0 1.565469 -1.040961 0.233162 7 7 0 -1.983735 2.729476 -0.291343 8 7 0 -3.807513 3.454263 0.812084 9 7 0 8.668245 0.759137 -1.745505 10 6 0 -1.504159 -0.181149 -0.113050 11 6 0 -0.862870 -1.542493 0.272648 12 6 0 -1.381602 0.814052 1.060329 13 6 0 -2.968663 -0.393860 -0.487144 14 6 0 -0.774666 -2.470201 -0.935781 15 6 0 0.493709 -1.360423 0.886702 16 6 0 -3.929640 -0.773787 0.442628 17 6 0 -3.407238 -0.212294 -1.795935 18 6 0 2.658688 -0.932240 1.061392 19 6 0 -5.260512 -0.969860 0.133247 20 6 0 -4.733915 -0.398488 -2.159670 21 6 0 -3.287273 2.421180 1.450480 22 6 0 2.399402 -1.179308 2.382284 23 6 0 -5.637027 -0.774492 -1.183375 24 6 0 3.956224 -0.572928 0.480099 25 6 0 -2.977929 3.597059 -0.246054 26 6 0 5.120881 -0.526452 1.254042 27 6 0 4.038294 -0.268120 -0.882559 28 6 0 6.333156 -0.183530 0.688097 29 6 0 5.245851 0.075415 -1.460255 30 6 0 6.401984 0.119867 -0.675902 31 6 0 7.652173 0.472702 -1.265721 32 1 0 -1.515925 -1.984390 1.025785 33 1 0 -0.339410 1.116155 1.146266 34 1 0 -1.705986 0.376720 1.999350 35 1 0 -0.102071 -2.047173 -1.677556 36 1 0 -1.756502 -2.606799 -1.385855 37 1 0 -0.393718 -3.443795 -0.632947 38 1 0 -1.027714 1.260012 -1.300204 39 1 0 -2.679614 0.076319 -2.539469 40 1 0 -5.971672 -1.260282 0.890813 41 1 0 -5.066804 -0.256765 -3.176834 42 1 0 -3.654548 1.967344 2.355640 43 1 0 3.074138 -1.158213 3.220540 44 1 0 -3.100065 4.356500 -0.999982 45 1 0 5.085366 -0.764247 2.307568 46 1 0 3.139062 -0.304068 -1.478863 47 1 0 7.227461 -0.151276 1.293112 48 1 0 5.300266 0.309915 -2.513448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433555 0.000000 3 F 8.724415 4.673594 0.000000 4 O 4.518221 4.240076 6.279848 0.000000 5 N 4.941078 3.370241 6.039760 2.975001 0.000000 6 N 2.557699 5.337805 8.666824 3.075756 4.859658 7 N 5.851978 4.488663 6.283564 2.841005 1.350219 8 N 7.008546 4.512202 5.880188 4.799377 2.183541 9 N 9.328327 12.825416 15.687287 9.476314 11.225016 10 C 3.786425 2.865813 5.650542 1.406504 2.456043 11 C 2.829498 3.118850 6.345017 2.384972 3.809213 12 C 3.543177 2.884123 6.361622 2.398289 1.445177 13 C 4.970131 2.361524 4.124132 2.411467 2.822464 14 C 3.954058 4.139947 6.358163 2.807712 4.993381 15 C 1.743189 4.157723 7.805932 2.976997 4.291004 16 C 5.210342 1.351913 3.580603 3.719903 3.282789 17 C 6.197073 3.606222 3.605042 2.741978 3.624107 18 C 2.533413 6.252168 9.921768 4.310578 5.665621 19 C 6.521205 2.334039 2.340068 4.850460 4.315338 20 C 7.351730 4.101246 2.350015 4.127341 4.583235 21 C 5.785855 3.400080 5.780831 4.212656 1.338818 22 C 1.710243 5.996846 10.106202 5.028925 5.791926 23 C 7.462531 3.583496 1.340296 4.976957 4.846705 24 C 3.971304 7.626677 11.067166 5.110737 6.667415 25 C 6.971837 4.997471 6.157332 4.056984 2.084032 26 C 4.692075 8.702171 12.365379 6.453561 7.744257 27 C 4.963277 8.061932 11.001171 4.868444 6.839335 28 C 6.063136 9.975465 13.460106 7.382267 8.797252 29 C 6.277401 9.420226 12.212839 6.039081 8.009136 30 C 6.748278 10.302359 13.394789 7.207590 8.919413 31 C 8.171021 11.690759 14.647379 8.436574 10.174559 32 H 2.788265 2.391651 6.061380 3.296073 4.032763 33 H 3.236356 3.872149 7.397184 2.524855 2.072510 34 H 3.184850 2.297676 6.429431 3.339645 2.055364 35 H 4.387104 4.973707 6.909537 2.511036 5.181753 36 H 4.820568 3.958803 5.425060 3.093391 5.111902 37 H 3.909440 4.666603 7.042106 3.831607 5.900306 38 H 5.131304 4.526888 6.302203 0.971618 2.522100 39 H 6.390606 4.478995 4.486488 2.329598 3.891820 40 H 6.939270 2.573523 2.603333 5.817728 4.983287 41 H 8.299054 5.180616 2.589144 4.749586 5.407648 42 H 5.648267 2.991853 5.848633 4.864016 2.123768 43 H 2.442403 6.800334 11.063273 6.058183 6.587243 44 H 7.925001 5.990696 6.566248 4.655479 3.121625 45 H 4.420935 8.664457 12.603218 6.927676 7.920789 46 H 4.892848 7.454180 10.083433 3.981061 6.239088 47 H 6.759888 10.823926 14.448718 8.405731 9.670086 48 H 7.098055 9.902961 12.329531 6.221317 8.367929 6 7 8 9 10 6 N 0.000000 7 N 5.204627 0.000000 8 N 7.029305 2.251452 0.000000 9 N 7.589790 10.929845 13.017278 0.000000 10 C 3.206518 2.955253 4.401992 10.345379 0.000000 11 C 2.479903 4.452431 5.824902 10.010624 1.553471 12 C 3.579177 2.420419 3.594076 10.434326 1.543459 13 C 4.636371 3.280800 4.147253 11.761399 1.526422 14 C 2.980836 5.377154 6.881313 10.012635 2.539450 15 C 1.295314 4.924712 6.456569 8.845569 2.526197 16 C 5.505586 4.074078 4.245918 12.878063 2.557920 17 C 5.434311 3.597800 4.517258 12.114600 2.540626 18 C 1.375832 6.065488 7.817629 6.845013 4.390074 19 C 6.827082 4.960104 4.705836 14.160841 3.846156 20 C 6.769095 4.564898 4.953103 13.458437 3.829780 21 C 6.084192 2.197318 1.321158 12.486438 3.520829 22 C 2.309396 6.452810 7.903246 7.752071 4.739283 23 C 7.345307 5.140044 5.021090 14.398223 4.310249 24 C 2.448621 6.839891 8.752377 5.378741 5.506460 25 C 6.510249 1.320293 1.352130 12.080378 4.057653 26 C 3.734685 7.966483 9.785584 4.820146 6.773429 27 C 2.820813 6.752773 8.847861 4.820413 5.596293 28 C 4.865490 8.866543 10.774139 3.501954 7.878156 29 C 4.202282 7.789564 9.926910 3.501660 6.887919 30 C 5.056264 8.790804 10.842792 2.586243 7.931868 31 C 6.448706 9.944505 12.022121 1.159586 9.251735 32 H 3.318629 4.916727 5.905590 10.905243 2.132782 33 H 3.019184 2.715387 4.195970 9.467188 2.150701 34 H 3.978901 3.295433 3.911175 11.036071 2.194125 35 H 2.728368 5.317764 7.084801 9.208607 2.809906 36 H 4.013546 5.452102 6.765652 10.960576 2.750906 37 H 3.219032 6.383896 7.831049 10.050950 3.485432 38 H 3.790816 2.022647 4.123564 9.719094 1.926987 39 H 5.191967 3.546485 4.890354 11.396075 2.708411 40 H 7.568956 5.763619 5.188132 15.011842 4.704353 41 H 7.498671 5.171943 5.591869 13.846744 4.699460 42 H 6.387753 3.221642 2.148695 13.043404 3.915945 43 H 3.348770 7.282137 8.627440 7.722167 5.747024 44 H 7.240195 2.096561 2.144317 12.328420 4.891198 45 H 4.095047 8.302567 9.955682 5.620064 7.044234 46 H 2.439311 6.070885 8.223649 5.636787 4.841494 47 H 5.828653 9.780356 11.619034 3.483949 8.844172 48 H 4.828814 7.990538 10.193024 3.483507 7.232100 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890906 3.053865 0.000000 15 C 1.500173 2.876679 3.848340 2.482303 0.000000 16 C 3.166209 3.065173 1.390071 3.838189 4.484124 17 C 3.538682 3.648949 1.392209 3.573296 4.871564 18 C 3.660041 4.401532 5.861306 4.259336 2.213818 19 C 4.436958 4.368955 2.443201 4.849398 5.816468 20 C 4.712739 4.803816 2.431765 4.633093 6.126480 21 C 4.793300 2.523224 3.432251 5.994418 5.377192 22 C 3.901908 4.474041 6.137318 4.769766 2.429245 23 C 5.049991 5.066194 2.783844 5.155511 6.497266 24 C 4.920036 5.545518 6.994404 5.290150 3.574141 25 C 5.581892 3.464105 3.998205 6.491667 6.157275 26 C 6.148231 6.642046 8.275871 6.582626 4.716054 27 C 5.194222 5.858429 7.019232 5.293069 4.109440 28 C 7.334996 7.787889 9.378127 7.641137 5.960172 29 C 6.552637 7.128960 8.285253 6.557581 5.491147 30 C 7.512742 8.005037 9.386617 7.634154 6.288140 31 C 8.884456 9.334674 10.684535 8.932030 7.696550 32 H 1.090399 2.801877 2.632335 2.152491 2.108865 33 H 2.847038 1.088493 3.444001 4.169690 2.625814 34 H 2.715828 1.085470 2.893233 4.193723 3.015677 35 H 2.153326 4.161709 3.516799 1.086999 2.720662 36 H 2.163783 4.222154 2.678454 1.088682 3.432408 37 H 2.157582 4.687469 3.994210 1.088447 2.727142 38 H 3.217929 2.428216 2.676498 3.756504 3.736839 39 H 3.718751 3.897131 2.125242 3.561658 4.885986 40 H 5.153797 5.039874 3.415774 5.639966 6.466158 41 H 5.587940 5.716722 3.414003 5.323914 6.974933 42 H 4.944823 2.859054 3.758609 6.230488 5.517232 43 H 4.933333 5.330100 7.130680 5.814603 3.485154 44 H 6.436050 4.443751 4.779768 7.212173 7.011276 45 H 6.334673 6.772615 8.533170 6.911553 4.843304 46 H 4.540589 5.304159 6.188367 4.506034 3.702658 47 H 8.272260 8.666142 10.353217 8.624350 6.853511 48 H 7.012702 7.594301 8.542623 6.864611 6.119971 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619218 6.743745 0.000000 19 C 1.380356 2.780336 7.973494 0.000000 20 C 2.749484 1.388180 8.081505 2.420999 0.000000 21 C 3.411190 4.181959 6.837490 4.138590 4.803799 22 C 6.632005 7.218704 1.368586 7.986008 8.492540 23 C 2.357765 2.379759 8.595508 1.383266 1.382079 24 C 7.888511 7.715631 1.466494 9.231798 9.083905 25 C 4.525963 4.134926 7.348157 5.119649 4.765481 26 C 9.090187 9.062553 2.502833 10.451130 10.430092 27 C 8.093195 7.501555 2.474533 9.380410 8.865645 28 C 10.282686 10.052190 3.768504 11.633542 11.429612 29 C 9.409132 8.664377 3.750664 10.677805 10.015464 30 C 10.430350 9.878545 4.258801 11.741212 11.246267 31 C 11.773300 11.093283 5.685438 13.068112 12.448828 32 H 2.762544 3.831382 4.305309 3.980933 4.797673 33 H 4.117856 4.453414 3.632040 5.440121 5.703949 34 H 2.948167 4.200641 4.652260 4.234416 5.202571 35 H 4.557080 3.782185 4.045578 5.572174 4.940099 36 H 3.380209 2.937132 5.318559 4.155156 3.786874 37 H 4.559447 4.569075 4.300684 5.512993 5.517436 38 H 3.949048 2.841755 4.896188 4.994366 4.150329 39 H 3.343374 1.079620 6.517734 3.859914 2.142392 40 H 2.146495 3.859172 8.638277 1.078888 3.402966 41 H 3.828963 2.159402 8.837536 3.391557 1.079594 42 H 3.353967 4.695483 7.066797 4.018124 5.210587 43 H 7.544368 8.250334 2.210335 8.890065 9.512599 44 H 5.393437 4.647771 8.085991 5.858485 5.159869 45 H 9.205891 9.448159 2.733119 10.573890 10.793900 46 H 7.340253 6.554617 2.660499 8.578754 7.902923 47 H 11.206773 11.074419 4.640828 12.568406 12.452202 48 H 9.752127 8.752609 4.615231 10.962338 10.065376 21 22 23 24 25 21 C 0.000000 22 C 6.794854 0.000000 23 C 4.761392 8.801249 0.000000 24 C 7.897757 2.531738 9.738493 0.000000 25 C 2.087250 7.657515 5.201907 8.123950 0.000000 26 C 8.912024 3.017549 11.033364 1.399133 9.211100 27 C 8.144897 3.765028 9.693232 1.398743 8.035679 28 C 9.995919 4.397302 12.130001 2.417581 10.092660 29 C 9.316072 4.943856 10.919526 2.418359 9.028113 30 C 10.183283 5.202022 12.082848 2.792499 10.012912 31 C 11.438785 6.605202 13.347851 4.219156 11.126563 32 H 4.767294 4.221141 4.829878 5.677536 5.908266 33 H 3.238137 3.781267 6.088228 4.663609 3.880106 34 H 2.642261 4.407048 5.187303 5.938904 4.126774 35 H 6.316351 4.846943 5.700848 4.826866 6.494391 36 H 5.972322 5.788621 4.296140 6.344577 6.424864 37 H 6.863765 4.692658 5.909353 5.329423 7.510091 38 H 3.744353 5.590717 5.039705 5.600784 3.221236 39 H 4.667688 7.183081 3.362910 7.319403 4.212404 40 H 4.590467 8.503288 2.156440 9.960133 5.817966 41 H 5.634727 9.354095 2.137071 9.741055 5.273028 42 H 1.077113 6.822934 4.896174 8.239811 3.143659 43 H 7.510840 1.076284 9.768629 2.937796 8.441410 44 H 3.128142 8.504647 5.726857 8.733906 1.077067 45 H 8.999035 2.718871 11.276369 2.156666 9.516233 46 H 7.570060 4.027605 8.793654 2.139527 7.359089 47 H 10.825984 5.055027 13.115504 3.397024 10.980393 48 H 9.691027 5.882261 11.071108 3.398115 9.191023 26 27 28 29 30 26 C 0.000000 27 C 2.409107 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798888 6.118555 8.060099 7.492984 8.367612 33 H 5.703030 5.019626 6.813386 6.250779 7.054026 34 H 6.926566 6.458945 8.164623 7.770952 8.541788 35 H 6.179489 4.575989 7.105042 5.757853 6.928356 36 H 7.654756 6.269162 8.695750 7.498851 8.631318 37 H 6.517854 5.458017 7.591134 6.698807 7.673533 38 H 6.893536 5.307923 7.760126 6.386431 7.542553 39 H 8.694928 6.927790 9.576780 7.998606 9.270933 40 H 11.122732 10.214140 12.353512 11.538823 12.548577 41 H 11.112799 9.389709 12.037530 10.459820 11.744344 42 H 9.189162 8.640778 10.351868 9.866993 10.664767 43 H 2.907816 4.307817 4.240810 5.305470 5.281128 44 H 9.823838 8.506295 10.604109 9.391158 10.408795 45 H 1.080614 3.394026 2.125300 3.863584 3.378793 46 H 3.383169 1.079578 3.861668 2.140774 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372402 3.318446 0.000000 34 H 9.911864 2.561014 1.772582 0.000000 35 H 8.163804 3.051389 4.246992 4.686943 0.000000 36 H 9.900552 2.502254 4.720187 4.512599 1.770709 37 H 8.970826 2.478024 4.895068 4.821553 1.768282 38 H 8.715589 4.021781 2.545520 3.482430 3.454950 39 H 10.417552 4.279220 4.488034 4.651781 3.449034 40 H 13.901907 4.516218 6.118421 4.701564 6.455069 41 H 12.882424 5.766752 6.551515 6.203973 5.486525 42 H 11.966209 4.685982 3.630048 2.540457 6.708435 43 H 6.613987 5.154435 4.596485 5.166905 5.905074 44 H 11.435258 6.842523 4.767329 5.174756 7.103104 45 H 4.570223 6.834381 5.857707 6.893422 6.666080 46 H 4.584428 5.546679 4.583460 6.002994 3.685490 47 H 2.667837 8.937481 7.673688 8.976861 8.132732 48 H 2.667356 8.015639 6.771224 8.334110 5.953136 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935821 4.793014 0.000000 39 H 3.063018 4.609919 2.380268 0.000000 40 H 4.976342 6.180869 5.966168 4.938722 0.000000 41 H 4.437157 6.202117 4.704954 2.493161 4.286208 42 H 6.206782 6.988927 4.556948 5.337467 4.234661 43 H 6.830253 5.665622 6.565830 8.234526 9.341559 44 H 7.102224 8.264601 3.738049 4.568013 6.585550 45 H 7.990465 6.771039 7.381286 9.192128 11.158464 46 H 5.410893 4.801458 4.454244 5.926767 9.462303 47 H 9.691132 8.522485 8.767265 10.624999 13.251749 48 H 7.718592 7.074467 6.512908 7.983341 11.879019 41 42 43 44 45 41 H 0.000000 42 H 6.127756 0.000000 43 H 10.392975 7.469429 0.000000 44 H 5.467079 4.156406 9.292235 0.000000 45 H 11.550011 9.156964 2.243605 10.206037 0.000000 46 H 8.379831 8.125015 4.776837 7.802366 4.282164 47 H 13.082067 11.137128 4.688175 11.499396 2.448148 48 H 10.403718 10.326848 6.323738 9.446215 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901105 0.0620181 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3306307712 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2908152967 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.chk" B after Tr= 0.000000 -0.000003 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2437 872. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 85. Iteration 1 A^-1*A deviation from orthogonality is 3.35D-15 for 808 239. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 5 cycles NFock= 5 Conv=0.16D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000578 -0.000003068 -0.000001930 2 9 0.000000439 -0.000003360 -0.000000792 3 9 -0.000000044 0.000000033 -0.000000628 4 8 -0.000000324 0.000001662 0.000000529 5 7 -0.000001060 -0.000002100 0.000002890 6 7 0.000000187 0.000000195 -0.000001348 7 7 -0.000000634 0.000000184 0.000004148 8 7 -0.000000811 -0.000002222 0.000005052 9 7 -0.000000447 0.000004643 0.000000415 10 6 -0.000000056 -0.000000419 0.000000178 11 6 0.000000511 -0.000000687 -0.000001921 12 6 -0.000000094 -0.000002050 0.000001319 13 6 0.000000099 -0.000000166 -0.000000028 14 6 0.000000575 0.000001116 -0.000002977 15 6 0.000000650 -0.000001124 -0.000001840 16 6 0.000000462 -0.000001554 -0.000000635 17 6 -0.000000120 0.000001422 0.000000148 18 6 0.000000394 -0.000000580 -0.000001394 19 6 -0.000000064 -0.000001708 -0.000000892 20 6 -0.000000052 0.000001541 -0.000000028 21 6 -0.000000215 -0.000002699 0.000003846 22 6 0.000000437 -0.000002699 -0.000001646 23 6 0.000000323 -0.000000049 -0.000000107 24 6 0.000000062 0.000000475 -0.000001121 25 6 -0.000001247 -0.000000595 0.000004830 26 6 0.000000235 -0.000000191 -0.000001079 27 6 -0.000000026 0.000002292 -0.000000373 28 6 0.000000046 0.000000898 -0.000000928 29 6 0.000000019 0.000003429 -0.000000126 30 6 -0.000000101 0.000002617 -0.000000231 31 6 -0.000000314 0.000004061 0.000000072 32 1 0.000000591 -0.000001845 -0.000002280 33 1 -0.000000226 -0.000001616 0.000001588 34 1 0.000000029 -0.000003169 0.000000832 35 1 0.000000371 0.000002194 -0.000002569 36 1 0.000000556 0.000001314 -0.000003219 37 1 0.000000912 0.000000705 -0.000004437 38 1 -0.000000424 0.000001414 0.000001858 39 1 -0.000000261 0.000002605 0.000000443 40 1 0.000000484 -0.000002880 -0.000000992 41 1 -0.000000245 0.000002783 0.000000266 42 1 -0.000000417 -0.000004197 0.000003007 43 1 0.000000581 -0.000003435 -0.000001666 44 1 -0.000001392 0.000000483 0.000006212 45 1 0.000000379 -0.000001662 -0.000001288 46 1 -0.000000128 0.000002863 -0.000000574 47 1 0.000000127 0.000000304 -0.000000713 48 1 -0.000000344 0.000004839 0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006212 RMS 0.000001821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000070 Search for a local minimum. Step number 244 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 244 DE= -5.59D-11 DEPred=-3.69D-11 R= 1.51D+00 Trust test= 1.51D+00 RLast= 2.02D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-6.06144647D-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= 1.41320465D-03 Quartic linear search produced a step of -0.11663. Iteration 1 RMS(Cart)= 0.00000815 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 -0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 -0.00000 -0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 -0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 -0.00000 0.00000 0.00000 2.59995 R12 2.49499 -0.00000 -0.00000 0.00000 0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 -0.00000 -0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 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3.14057 D101 -3.13968 -0.00000 0.00000 -0.00000 -0.00000 -3.13968 D102 0.00713 0.00000 0.00000 -0.00000 0.00000 0.00713 D103 0.00222 -0.00000 0.00000 -0.00000 -0.00000 0.00221 D104 -3.13416 0.00000 0.00000 -0.00000 0.00000 -3.13416 D105 3.14051 -0.00000 -0.00000 0.00000 -0.00000 3.14051 D106 0.00050 0.00000 -0.00000 0.00000 0.00000 0.00051 D107 -0.00138 -0.00000 -0.00000 0.00000 -0.00000 -0.00138 D108 -3.14139 0.00000 -0.00000 0.00000 0.00000 -3.14139 D109 -0.00166 0.00000 -0.00000 0.00000 0.00000 -0.00166 D110 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D111 3.13478 0.00000 -0.00000 0.00000 -0.00000 3.13478 D112 -0.00398 -0.00000 -0.00000 0.00000 -0.00000 -0.00398 D113 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D114 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D115 3.13999 -0.00000 -0.00000 -0.00000 -0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13903 -0.00000 -0.00000 0.00000 -0.00000 3.13903 D120 -0.00116 -0.00000 -0.00000 0.00000 -0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 0.00000 -0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 -0.00000 -0.00000 -0.00000 -0.00000 -0.00141 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 0.000008 0.000004 NO Predicted change in Energy=-6.710840D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563781 2.599340 2 9 0 -3.557636 -0.956628 1.729430 3 9 0 -6.923136 -0.957272 -1.513392 4 8 0 -0.782908 0.324096 -1.209765 5 7 0 -2.191445 1.985873 0.816350 6 7 0 1.565467 -1.040959 0.233161 7 7 0 -1.983731 2.729474 -0.291352 8 7 0 -3.807505 3.454268 0.812078 9 7 0 8.668244 0.759147 -1.745497 10 6 0 -1.504159 -0.181151 -0.113053 11 6 0 -0.862871 -1.542494 0.272646 12 6 0 -1.381599 0.814052 1.060323 13 6 0 -2.968664 -0.393861 -0.487143 14 6 0 -0.774668 -2.470204 -0.935782 15 6 0 0.493709 -1.360425 0.886700 16 6 0 -3.929639 -0.773784 0.442632 17 6 0 -3.407242 -0.212299 -1.795934 18 6 0 2.658687 -0.932243 1.061392 19 6 0 -5.260512 -0.969857 0.133254 20 6 0 -4.733920 -0.398492 -2.159665 21 6 0 -3.287265 2.421185 1.450475 22 6 0 2.399401 -1.179320 2.382283 23 6 0 -5.637030 -0.774492 -1.183367 24 6 0 3.956223 -0.572928 0.480101 25 6 0 -2.977924 3.597059 -0.246063 26 6 0 5.120881 -0.526460 1.254043 27 6 0 4.038292 -0.268109 -0.882555 28 6 0 6.333155 -0.183535 0.688099 29 6 0 5.245849 0.075430 -1.460249 30 6 0 6.401983 0.119874 -0.675898 31 6 0 7.652172 0.472712 -1.265715 32 1 0 -1.515926 -1.984391 1.025783 33 1 0 -0.339406 1.116155 1.146256 34 1 0 -1.705980 0.376722 1.999346 35 1 0 -0.102075 -2.047176 -1.677559 36 1 0 -1.756505 -2.606803 -1.385855 37 1 0 -0.393718 -3.443798 -0.632948 38 1 0 -1.027715 1.260009 -1.300211 39 1 0 -2.679618 0.076311 -2.539471 40 1 0 -5.971669 -1.260276 0.890823 41 1 0 -5.066810 -0.256773 -3.176829 42 1 0 -3.654539 1.967352 2.355637 43 1 0 3.074137 -1.158230 3.220539 44 1 0 -3.100060 4.356499 -0.999992 45 1 0 5.085366 -0.764263 2.307567 46 1 0 3.139059 -0.304051 -1.478858 47 1 0 7.227461 -0.151287 1.293113 48 1 0 5.300263 0.309938 -2.513440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433550 0.000000 3 F 8.724411 4.673594 0.000000 4 O 4.518227 4.240076 6.279848 0.000000 5 N 4.941083 3.370238 6.039759 2.974999 0.000000 6 N 2.557699 5.337801 8.666824 3.075757 4.859652 7 N 5.851985 4.488662 6.283566 2.841004 1.350219 8 N 7.008552 4.512203 5.880191 4.799376 2.183541 9 N 9.328327 12.825410 15.687290 9.476315 11.225006 10 C 3.786428 2.865812 5.650541 1.406505 2.456043 11 C 2.829497 3.118849 6.345016 2.384973 3.809212 12 C 3.543182 2.884121 6.361622 2.398289 1.445177 13 C 4.970131 2.361524 4.124132 2.411467 2.822463 14 C 3.954055 4.139949 6.358164 2.807712 4.993380 15 C 1.743189 4.157720 7.805931 2.977000 4.291003 16 C 5.210339 1.351913 3.580603 3.719902 3.282787 17 C 6.197073 3.606222 3.605042 2.741977 3.624106 18 C 2.533414 6.252163 9.921767 4.310583 5.665618 19 C 6.521201 2.334039 2.340068 4.850459 4.315336 20 C 7.351728 4.101246 2.350015 4.127340 4.583235 21 C 5.785859 3.400080 5.780834 4.212656 1.338818 22 C 1.710243 5.996841 10.106200 5.028932 5.791931 23 C 7.462527 3.583495 1.340296 4.976956 4.846704 24 C 3.971304 7.626672 11.067166 5.110740 6.667409 25 C 6.971843 4.997471 6.157333 4.056982 2.084033 26 C 4.692076 8.702166 12.365380 6.453566 7.744256 27 C 4.963277 8.061926 11.001172 4.868444 6.839323 28 C 6.063136 9.975459 13.460107 7.382272 8.797249 29 C 6.277401 9.420220 12.212841 6.039080 8.009122 30 C 6.748278 10.302353 13.394791 7.207592 8.919404 31 C 8.171021 11.690753 14.647381 8.436574 10.174549 32 H 2.788262 2.391651 6.061378 3.296074 4.032763 33 H 3.236365 3.872148 7.397184 2.524854 2.072510 34 H 3.184852 2.297675 6.429431 3.339645 2.055364 35 H 4.387104 4.973708 6.909537 2.511035 5.181750 36 H 4.820565 3.958806 5.425062 3.093391 5.111903 37 H 3.909434 4.666607 7.042108 3.831607 5.900306 38 H 5.131311 4.526887 6.302203 0.971618 2.522098 39 H 6.390607 4.478994 4.486488 2.329597 3.891821 40 H 6.939263 2.573523 2.603334 5.817727 4.983284 41 H 8.299052 5.180616 2.589144 4.749586 5.407648 42 H 5.648271 2.991853 5.848635 4.864015 2.123768 43 H 2.442403 6.800329 11.063270 6.058192 6.587250 44 H 7.925008 5.990696 6.566251 4.655477 3.121625 45 H 4.420936 8.664452 12.603218 6.927684 7.920793 46 H 4.892848 7.454173 10.083435 3.981056 6.239071 47 H 6.759888 10.823921 14.448719 8.405737 9.670085 48 H 7.098055 9.902955 12.329533 6.221313 8.367912 6 7 8 9 10 6 N 0.000000 7 N 5.204623 0.000000 8 N 7.029299 2.251451 0.000000 9 N 7.589789 10.929835 13.017265 0.000000 10 C 3.206516 2.955253 4.401992 10.345377 0.000000 11 C 2.479904 4.452430 5.824902 10.010624 1.553470 12 C 3.579171 2.420419 3.594076 10.434317 1.543458 13 C 4.636370 3.280800 4.147255 11.761399 1.526422 14 C 2.980839 5.377153 6.881314 10.012638 2.539449 15 C 1.295314 4.924712 6.456568 8.845568 2.526197 16 C 5.505584 4.074078 4.245919 12.878060 2.557920 17 C 5.434311 3.597802 4.517261 12.114603 2.540626 18 C 1.375832 6.065487 7.817626 6.845012 4.390074 19 C 6.827081 4.960104 4.705837 14.160841 3.846155 20 C 6.769096 4.564899 4.953106 13.458442 3.829779 21 C 6.084186 2.197318 1.321159 12.486425 3.520830 22 C 2.309396 6.452817 7.903250 7.752071 4.739285 23 C 7.345306 5.140045 5.021093 14.398225 4.310249 24 C 2.448621 6.839887 8.752370 5.378741 5.506459 25 C 6.510244 1.320293 1.352130 12.080367 4.057653 26 C 3.734685 7.966484 9.785581 4.820146 6.773429 27 C 2.820812 6.752761 8.847847 4.820413 5.596290 28 C 4.865490 8.866541 10.774134 3.501954 7.878156 29 C 4.202281 7.789551 9.926894 3.501660 6.887915 30 C 5.056264 8.790796 10.842781 2.586243 7.931866 31 C 6.448705 9.944495 12.022108 1.159586 9.251733 32 H 3.318629 4.916728 5.905591 10.905242 2.132782 33 H 3.019176 2.715387 4.195970 9.467177 2.150701 34 H 3.978894 3.295434 3.911176 11.036060 2.194125 35 H 2.728373 5.317761 7.084799 9.208613 2.809905 36 H 4.013549 5.452103 6.765655 10.960581 2.750907 37 H 3.219035 6.383895 7.831050 10.050953 3.485432 38 H 3.790815 2.022645 4.123563 9.719092 1.926988 39 H 5.191968 3.546487 4.890357 11.396080 2.708411 40 H 7.568953 5.763618 5.188133 15.011839 4.704352 41 H 7.498672 5.171946 5.591873 13.846751 4.699460 42 H 6.387747 3.221642 2.148695 13.043391 3.915945 43 H 3.348770 7.282146 8.627446 7.722167 5.747027 44 H 7.240191 2.096561 2.144317 12.328410 4.891199 45 H 4.095047 8.302573 9.955684 5.620064 7.044237 46 H 2.439311 6.070867 8.223631 5.636787 4.841488 47 H 5.828652 9.780357 11.619032 3.483949 8.844173 48 H 4.828813 7.990519 10.193003 3.483507 7.232094 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053866 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166209 3.065172 1.390071 3.838191 4.484122 17 C 3.538681 3.648949 1.392209 3.573295 4.871564 18 C 3.660041 4.401529 5.861305 4.259338 2.213818 19 C 4.436958 4.368954 2.443201 4.849400 5.816466 20 C 4.712738 4.803816 2.431764 4.633093 6.126480 21 C 4.793300 2.523224 3.432252 5.994419 5.377191 22 C 3.901907 4.474044 6.137318 4.769764 2.429245 23 C 5.049990 5.066193 2.783843 5.155511 6.497265 24 C 4.920036 5.545512 6.994404 5.290152 3.574140 25 C 5.581892 3.464105 3.998205 6.491666 6.157275 26 C 6.148231 6.642043 8.275871 6.582626 4.716053 27 C 5.194222 5.858418 7.019230 5.293075 4.109439 28 C 7.334995 7.787885 9.378127 7.641138 5.960172 29 C 6.552637 7.128948 8.285251 6.557586 5.491146 30 C 7.512742 8.005029 9.386617 7.634158 6.288140 31 C 8.884456 9.334665 10.684534 8.932034 7.696550 32 H 1.090399 2.801878 2.632334 2.152491 2.108864 33 H 2.847038 1.088493 3.444001 4.169689 2.625813 34 H 2.715828 1.085470 2.893233 4.193723 3.015675 35 H 2.153325 4.161707 3.516798 1.086999 2.720663 36 H 2.163783 4.222155 2.678456 1.088682 3.432408 37 H 2.157582 4.687469 3.994211 1.088447 2.727141 38 H 3.217930 2.428216 2.676499 3.756505 3.736841 39 H 3.718750 3.897131 2.125242 3.561656 4.885986 40 H 5.153796 5.039873 3.415774 5.639968 6.466155 41 H 5.587939 5.716722 3.414003 5.323913 6.974933 42 H 4.944824 2.859055 3.758610 6.230489 5.517231 43 H 4.933332 5.330104 7.130681 5.814601 3.485154 44 H 6.436050 4.443752 4.779769 7.212173 7.011276 45 H 6.334672 6.772616 8.533171 6.911552 4.843304 46 H 4.540589 5.304144 6.188364 4.506042 3.702658 47 H 8.272260 8.666140 10.353218 8.624350 6.853511 48 H 7.012702 7.594286 8.542620 6.864618 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619216 6.743747 0.000000 19 C 1.380356 2.780337 7.973492 0.000000 20 C 2.749484 1.388180 8.081506 2.420999 0.000000 21 C 3.411191 4.181962 6.837486 4.138592 4.803801 22 C 6.632002 7.218706 1.368586 7.986005 8.492540 23 C 2.357765 2.379759 8.595508 1.383266 1.382079 24 C 7.888508 7.715633 1.466494 9.231796 9.083907 25 C 4.525962 4.134927 7.348156 5.119650 4.765483 26 C 9.090185 9.062556 2.502832 10.451128 10.430094 27 C 8.093192 7.501556 2.474533 9.380409 8.865647 28 C 10.282684 10.052192 3.768504 11.633541 11.429615 29 C 9.409128 8.664378 3.750664 10.677804 10.015466 30 C 10.430347 9.878548 4.258801 11.741211 11.246270 31 C 11.773298 11.093286 5.685438 13.068111 12.448831 32 H 2.762543 3.831380 4.305308 3.980931 4.797670 33 H 4.117855 4.453413 3.632037 5.440120 5.703948 34 H 2.948166 4.200641 4.652254 4.234415 5.202572 35 H 4.557080 3.782183 4.045582 5.572175 4.940098 36 H 3.380212 2.937132 5.318561 4.155160 3.786874 37 H 4.559450 4.569075 4.300683 5.512997 5.517436 38 H 3.949048 2.841756 4.896192 4.994366 4.150330 39 H 3.343374 1.079620 6.517737 3.859914 2.142392 40 H 2.146494 3.859172 8.638273 1.078888 3.402966 41 H 3.828962 2.159402 8.837539 3.391557 1.079593 42 H 3.353967 4.695484 7.066792 4.018125 5.210589 43 H 7.544365 8.250337 2.210335 8.890061 9.512599 44 H 5.393437 4.647773 8.085992 5.858486 5.159872 45 H 9.205889 9.448162 2.733119 10.573888 10.793902 46 H 7.340250 6.554617 2.660499 8.578753 7.902924 47 H 11.206770 11.074423 4.640828 12.568405 12.452205 48 H 9.752123 8.752610 4.615231 10.962337 10.065379 21 22 23 24 25 21 C 0.000000 22 C 6.794856 0.000000 23 C 4.761394 8.801248 0.000000 24 C 7.897750 2.531738 9.738493 0.000000 25 C 2.087250 7.657521 5.201908 8.123946 0.000000 26 C 8.912021 3.017549 11.033364 1.399133 9.211100 27 C 8.144883 3.765028 9.693233 1.398743 8.035666 28 C 9.995912 4.397302 12.130002 2.417581 10.092658 29 C 9.316057 4.943856 10.919528 2.418359 9.028099 30 C 10.183272 5.202022 12.082849 2.792499 10.012903 31 C 11.438772 6.605202 13.347853 4.219156 11.126552 32 H 4.767295 4.221139 4.829875 5.677535 5.908267 33 H 3.238137 3.781273 6.088227 4.663602 3.880106 34 H 2.642262 4.407047 5.187303 5.938896 4.126775 35 H 6.316350 4.846944 5.700848 4.826871 6.494388 36 H 5.972325 5.788620 4.296142 6.344580 6.424866 37 H 6.863767 4.692653 5.909354 5.329423 7.510091 38 H 3.744352 5.590725 5.039705 5.600786 3.221234 39 H 4.667691 7.183084 3.362910 7.319406 4.212407 40 H 4.590468 8.503283 2.156440 9.960129 5.817966 41 H 5.634730 9.354097 2.137071 9.741058 5.273031 42 H 1.077113 6.822935 4.896175 8.239803 3.143660 43 H 7.510844 1.076284 9.768627 2.937797 8.441419 44 H 3.128142 8.504654 5.726859 8.733903 1.077067 45 H 8.999035 2.718872 11.276369 2.156666 9.516239 46 H 7.570043 4.027605 8.793655 2.139527 7.359071 47 H 10.825980 5.055028 13.115505 3.397024 10.980394 48 H 9.691007 5.882261 11.071109 3.398115 9.191003 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798887 6.118555 8.060098 7.492984 8.367612 33 H 5.703028 5.019611 6.813381 6.250764 7.054016 34 H 6.926561 6.458933 8.164616 7.770939 8.541778 35 H 6.179493 4.575997 7.105046 5.757862 6.928362 36 H 7.654758 6.269168 8.695752 7.498857 8.631322 37 H 6.517852 5.458023 7.591133 6.698814 7.673536 38 H 6.893541 5.307919 7.760129 6.386426 7.542552 39 H 8.694933 6.927793 9.576785 7.998609 9.270938 40 H 11.122728 10.214137 12.353508 11.538820 12.548574 41 H 11.112803 9.389713 12.037535 10.459826 11.744349 42 H 9.189157 8.640765 10.351861 9.866978 10.664756 43 H 2.907816 4.307817 4.240810 5.305470 5.281128 44 H 9.823840 8.506283 10.604108 9.391144 10.408787 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141610 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372391 3.318448 0.000000 34 H 9.911853 2.561016 1.772582 0.000000 35 H 8.163810 3.051389 4.246989 4.686942 0.000000 36 H 9.900557 2.502253 4.720187 4.512600 1.770709 37 H 8.970829 2.478025 4.895067 4.821554 1.768282 38 H 8.715587 4.021781 2.545518 3.482429 3.454948 39 H 10.417556 4.279218 4.488034 4.651782 3.449031 40 H 13.901904 4.516216 6.118420 4.701563 6.455070 41 H 12.882430 5.766749 6.551515 6.203973 5.486524 42 H 11.966196 4.685984 3.630048 2.540458 6.708435 43 H 6.613988 5.154433 4.596493 5.166906 5.905075 44 H 11.435248 6.842523 4.767329 5.174757 7.103102 45 H 4.570223 6.834379 5.857710 6.893419 6.666082 46 H 4.584428 5.546680 4.583440 6.002980 3.685501 47 H 2.667837 8.937480 7.673685 8.976855 8.132736 48 H 2.667356 8.015639 6.771205 8.334095 5.953145 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935823 4.793014 0.000000 39 H 3.063017 4.609917 2.380271 0.000000 40 H 4.976345 6.180873 5.966167 4.938723 0.000000 41 H 4.437156 6.202116 4.704956 2.493162 4.286208 42 H 6.206785 6.988929 4.556946 5.337470 4.234661 43 H 6.830251 5.665616 6.565839 8.234531 9.341553 44 H 7.102225 8.264601 3.738047 4.568016 6.585551 45 H 7.990464 6.771034 7.381294 9.192134 11.158460 46 H 5.410902 4.801467 4.454234 5.926768 9.462301 47 H 9.691133 8.522483 8.767269 10.625005 13.251745 48 H 7.718601 7.074475 6.512900 7.983343 11.879017 41 42 43 44 45 41 H 0.000000 42 H 6.127758 0.000000 43 H 10.392977 7.469431 0.000000 44 H 5.467083 4.156406 9.292245 0.000000 45 H 11.550015 9.156963 2.243606 10.206045 0.000000 46 H 8.379835 8.124998 4.776837 7.802349 4.282164 47 H 13.082072 11.137123 4.688176 11.499398 2.448148 48 H 10.403723 10.326829 6.323738 9.446195 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901105 0.0620181 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3307793118 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2909638380 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 3305 2785. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1605 750. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 2 cycles NFock= 2 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 0.000000602 -0.000003273 -0.000001935 2 9 0.000000402 -0.000003318 -0.000000842 3 9 0.000000123 0.000000051 -0.000000538 4 8 -0.000000194 0.000001344 0.000000653 5 7 -0.000000578 -0.000001778 0.000003116 6 7 0.000000315 0.000000096 -0.000001305 7 7 -0.000000738 -0.000000077 0.000003768 8 7 -0.000000825 -0.000002306 0.000005078 9 7 -0.000000363 0.000004782 0.000000363 10 6 0.000000031 -0.000000276 -0.000000028 11 6 0.000000440 -0.000000642 -0.000001858 12 6 -0.000000103 -0.000001918 0.000001295 13 6 0.000000076 -0.000000197 -0.000000066 14 6 0.000000598 0.000001040 -0.000003095 15 6 0.000000515 -0.000001044 -0.000001811 16 6 0.000000203 -0.000001733 -0.000000492 17 6 -0.000000168 0.000001430 0.000000075 18 6 0.000000304 -0.000000709 -0.000001500 19 6 0.000000233 -0.000001674 -0.000000749 20 6 -0.000000138 0.000001528 0.000000026 21 6 -0.000000749 -0.000002660 0.000003602 22 6 0.000000520 -0.000002409 -0.000001668 23 6 0.000000110 -0.000000035 -0.000000367 24 6 0.000000161 0.000000494 -0.000000967 25 6 -0.000001176 -0.000000497 0.000005281 26 6 0.000000191 -0.000000268 -0.000001021 27 6 -0.000000020 0.000002344 -0.000000529 28 6 0.000000105 0.000000910 -0.000000742 29 6 -0.000000121 0.000003408 -0.000000208 30 6 -0.000000097 0.000002718 -0.000000313 31 6 -0.000000389 0.000003814 0.000000138 32 1 0.000000611 -0.000001792 -0.000002367 33 1 -0.000000219 -0.000001616 0.000001646 34 1 0.000000023 -0.000003162 0.000000829 35 1 0.000000399 0.000002193 -0.000002577 36 1 0.000000576 0.000001338 -0.000003186 37 1 0.000000895 0.000000726 -0.000004417 38 1 -0.000000510 0.000001458 0.000001903 39 1 -0.000000257 0.000002626 0.000000461 40 1 0.000000419 -0.000002887 -0.000001021 41 1 -0.000000225 0.000002792 0.000000246 42 1 -0.000000346 -0.000004192 0.000003047 43 1 0.000000584 -0.000003414 -0.000001658 44 1 -0.000001333 0.000000426 0.000006217 45 1 0.000000394 -0.000001625 -0.000001331 46 1 -0.000000071 0.000002836 -0.000000551 47 1 0.000000130 0.000000327 -0.000000691 48 1 -0.000000343 0.000004827 0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006217 RMS 0.000001817 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 0.000000035 Search for a local minimum. Step number 245 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 245 DE= 1.68D-11 DEPred=-6.71D-12 R=-2.51D+00 Trust test=-2.51D+00 RLast= 2.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18208 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-1.73418063D-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= 1.41320465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002116 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 -0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 -0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 -0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 -0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 -0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 -0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 -0.00000 0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 -0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 -0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 -0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 -0.00000 0.00000 0.00000 0.00000 1.86440 A3 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A4 1.91285 -0.00000 0.00000 -0.00000 -0.00000 1.91285 A5 2.26836 -0.00000 0.00000 -0.00000 -0.00000 2.26836 A6 1.95327 0.00000 0.00000 0.00000 0.00000 1.95327 A7 1.79047 -0.00000 0.00000 -0.00000 -0.00000 1.79047 A8 1.79172 0.00000 0.00000 0.00000 0.00000 1.79172 A9 1.87203 0.00000 0.00000 -0.00000 -0.00000 1.87203 A10 1.89699 0.00000 0.00000 0.00000 0.00000 1.89699 A11 1.92939 -0.00000 0.00000 0.00000 0.00000 1.92939 A12 1.92145 -0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91219 0.00000 0.00000 0.00000 0.00000 1.91219 A14 1.93088 0.00000 0.00000 -0.00000 -0.00000 1.93088 A15 1.93906 0.00000 0.00000 -0.00000 -0.00000 1.93906 A16 1.94827 -0.00000 0.00000 -0.00000 -0.00000 1.94826 A17 1.85396 -0.00000 0.00000 0.00000 0.00000 1.85396 A18 1.92373 0.00000 0.00000 0.00000 0.00000 1.92373 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.88394 0.00000 0.00000 0.00000 0.00000 1.88394 A21 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A22 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A23 1.88101 -0.00000 0.00000 -0.00000 -0.00000 1.88101 A24 1.89125 -0.00000 0.00000 0.00000 0.00000 1.89126 A25 1.95427 -0.00000 0.00000 -0.00000 -0.00000 1.95427 A26 1.90673 0.00000 0.00000 -0.00000 -0.00000 1.90673 A27 2.13819 0.00000 0.00000 0.00000 0.00000 2.13819 A28 2.11118 -0.00000 0.00000 -0.00000 -0.00000 2.11118 A29 2.03382 -0.00000 0.00000 -0.00000 -0.00000 2.03382 A30 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A31 1.93000 -0.00000 0.00000 -0.00000 -0.00000 1.93000 A32 1.92164 -0.00000 0.00000 -0.00000 -0.00000 1.92164 A33 1.90154 0.00000 0.00000 0.00000 0.00000 1.90154 A34 1.89801 -0.00000 0.00000 -0.00000 -0.00000 1.89801 A35 1.89487 0.00000 0.00000 0.00000 0.00000 1.89487 A36 1.98688 0.00000 0.00000 -0.00000 -0.00000 1.98688 A37 2.11701 -0.00000 0.00000 0.00000 0.00000 2.11701 A38 2.17928 -0.00000 0.00000 -0.00000 -0.00000 2.17928 A39 2.07532 -0.00000 0.00000 0.00000 0.00000 2.07532 A40 2.04815 0.00000 0.00000 -0.00000 -0.00000 2.04815 A41 2.15969 -0.00000 0.00000 -0.00000 -0.00000 2.15969 A42 2.12927 -0.00000 0.00000 0.00000 0.00000 2.12927 A43 2.06007 0.00000 0.00000 -0.00000 -0.00000 2.06007 A44 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A45 2.00006 -0.00000 0.00000 -0.00000 -0.00000 2.00006 A46 2.07577 0.00000 0.00000 0.00000 0.00000 2.07577 A47 2.20735 -0.00000 0.00000 -0.00000 -0.00000 2.20735 A48 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 A49 2.11342 -0.00000 0.00000 0.00000 0.00000 2.11342 A50 2.12580 0.00000 0.00000 -0.00000 -0.00000 2.12580 A51 2.06677 0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12228 -0.00000 0.00000 -0.00000 -0.00000 2.12228 A53 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A54 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A55 2.14138 -0.00000 0.00000 -0.00000 -0.00000 2.14138 A56 2.21589 0.00000 0.00000 0.00000 0.00000 2.21589 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10740 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09308 A78 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A79 2.10072 -0.00000 0.00000 -0.00000 -0.00000 2.10072 A80 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A81 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A82 2.09419 0.00000 0.00000 -0.00000 -0.00000 2.09419 A83 2.09518 0.00000 0.00000 0.00000 0.00000 2.09518 A84 3.14188 -0.00000 0.00000 0.00000 0.00000 3.14188 A85 3.14202 0.00000 0.00000 -0.00000 -0.00000 3.14202 D1 0.00568 0.00000 0.00000 0.00000 0.00000 0.00568 D2 -3.13061 0.00000 0.00000 0.00000 0.00000 -3.13060 D3 -0.00497 -0.00000 0.00000 -0.00000 -0.00000 -0.00497 D4 3.13809 -0.00000 0.00000 0.00000 0.00000 3.13809 D5 -2.89022 0.00000 0.00000 0.00000 0.00000 -2.89022 D6 -0.81325 -0.00000 0.00000 0.00000 0.00000 -0.81325 D7 1.30911 -0.00000 0.00000 0.00000 0.00000 1.30911 D8 3.02681 0.00000 0.00000 -0.00000 -0.00000 3.02681 D9 0.01442 -0.00000 0.00000 0.00000 0.00000 0.01442 D10 -1.01124 -0.00000 0.00000 -0.00000 -0.00000 -1.01124 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0.00000 0.00000 0.00000 0.00000 3.13903 D120 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D121 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D124 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-5.190592D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563752 2.599343 2 9 0 -3.557641 -0.956648 1.729423 3 9 0 -6.923129 -0.957276 -1.513411 4 8 0 -0.782906 0.324110 -1.209753 5 7 0 -2.191459 1.985871 0.816365 6 7 0 1.565471 -1.040960 0.233159 7 7 0 -1.983742 2.729480 -0.291331 8 7 0 -3.807526 3.454257 0.812092 9 7 0 8.668255 0.759109 -1.745510 10 6 0 -1.504160 -0.181146 -0.113047 11 6 0 -0.862868 -1.542489 0.272646 12 6 0 -1.381609 0.814052 1.060335 13 6 0 -2.968663 -0.393858 -0.487144 14 6 0 -0.774663 -2.470194 -0.935785 15 6 0 0.493711 -1.360417 0.886701 16 6 0 -3.929640 -0.773794 0.442625 17 6 0 -3.407237 -0.212287 -1.795934 18 6 0 2.658690 -0.932233 1.061390 19 6 0 -5.260511 -0.969869 0.133241 20 6 0 -4.733913 -0.398482 -2.159672 21 6 0 -3.287285 2.421173 1.450486 22 6 0 2.399401 -1.179293 2.382284 23 6 0 -5.637025 -0.774494 -1.183380 24 6 0 3.956227 -0.572927 0.480097 25 6 0 -2.977939 3.597060 -0.246042 26 6 0 5.120881 -0.526437 1.254043 27 6 0 4.038302 -0.268139 -0.882566 28 6 0 6.333157 -0.183522 0.688097 29 6 0 5.245861 0.075389 -1.460262 30 6 0 6.401991 0.119855 -0.675906 31 6 0 7.652181 0.472683 -1.265726 32 1 0 -1.515921 -1.984390 1.025783 33 1 0 -0.339418 1.116158 1.146275 34 1 0 -1.705993 0.376715 1.999354 35 1 0 -0.102073 -2.047160 -1.677561 36 1 0 -1.756500 -2.606795 -1.385856 37 1 0 -0.393709 -3.443787 -0.632955 38 1 0 -1.027715 1.260022 -1.300194 39 1 0 -2.679613 0.076333 -2.539466 40 1 0 -5.971670 -1.260298 0.890805 41 1 0 -5.066801 -0.256754 -3.176835 42 1 0 -3.654563 1.967333 2.355642 43 1 0 3.074137 -1.158193 3.220540 44 1 0 -3.100074 4.356504 -0.999967 45 1 0 5.085362 -0.764214 2.307573 46 1 0 3.139072 -0.304098 -1.478873 47 1 0 7.227460 -0.151256 1.293115 48 1 0 5.300279 0.309872 -2.513458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433551 0.000000 3 F 8.724414 4.673594 0.000000 4 O 4.518213 4.240076 6.279848 0.000000 5 N 4.941065 3.370243 6.039758 2.975000 0.000000 6 N 2.557699 5.337808 8.666825 3.075759 4.859666 7 N 5.851965 4.488668 6.283566 2.841005 1.350219 8 N 7.008535 4.512208 5.880184 4.799375 2.183541 9 N 9.328327 12.825424 15.687291 9.476323 11.225040 10 C 3.786418 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118847 6.345017 2.384973 3.809213 12 C 3.543165 2.884124 6.361621 2.398289 1.445178 13 C 4.970127 2.361524 4.124132 2.411467 2.822462 14 C 3.954063 4.139942 6.358161 2.807714 4.993381 15 C 1.743190 4.157723 7.805932 2.976996 4.291005 16 C 5.210339 1.351913 3.580603 3.719903 3.282789 17 C 6.197070 3.606222 3.605042 2.741978 3.624103 18 C 2.533414 6.252170 9.921768 4.310577 5.665625 19 C 6.521203 2.334039 2.340068 4.850460 4.315338 20 C 7.351727 4.101246 2.350015 4.127341 4.583231 21 C 5.785845 3.400084 5.780827 4.212655 1.338818 22 C 1.710243 5.996845 10.106201 5.028920 5.791922 23 C 7.462529 3.583495 1.340296 4.976957 4.846702 24 C 3.971304 7.626681 11.067167 5.110739 6.667426 25 C 6.971824 4.997476 6.157331 4.056982 2.084033 26 C 4.692075 8.702173 12.365379 6.453559 7.744260 27 C 4.963278 8.061939 11.001175 4.868456 6.839360 28 C 6.063136 9.975468 13.460106 7.382268 8.797261 29 C 6.277401 9.420235 12.212843 6.039093 8.009163 30 C 6.748278 10.302365 13.394792 7.207597 8.919432 31 C 8.171021 11.690766 14.647382 8.436581 10.174581 32 H 2.788265 2.391648 6.061383 3.296074 4.032763 33 H 3.236342 3.872150 7.397183 2.524855 2.072510 34 H 3.184840 2.297677 6.429429 3.339645 2.055364 35 H 4.387110 4.973701 6.909530 2.511036 5.181751 36 H 4.820571 3.958795 5.425057 3.093396 5.111902 37 H 3.909449 4.666600 7.042107 3.831608 5.900306 38 H 5.131292 4.526889 6.302205 0.971618 2.522098 39 H 6.390602 4.478995 4.486488 2.329597 3.891816 40 H 6.939267 2.573523 2.603334 5.817728 4.983287 41 H 8.299051 5.180616 2.589144 4.749586 5.407643 42 H 5.648259 2.991856 5.848627 4.864014 2.123768 43 H 2.442403 6.800333 11.063272 6.058177 6.587237 44 H 7.924987 5.990702 6.566250 4.655478 3.121625 45 H 4.420935 8.664456 12.603216 6.927670 7.920783 46 H 4.892849 7.454190 10.083438 3.981079 6.239121 47 H 6.759887 10.823928 14.448717 8.405730 9.670090 48 H 7.098055 9.902972 12.329536 6.221334 8.367965 6 7 8 9 10 6 N 0.000000 7 N 5.204634 0.000000 8 N 7.029313 2.251452 0.000000 9 N 7.589790 10.929868 13.017306 0.000000 10 C 3.206521 2.955254 4.401992 10.345388 0.000000 11 C 2.479903 4.452432 5.824902 10.010624 1.553471 12 C 3.579186 2.420420 3.594076 10.434344 1.543458 13 C 4.636373 3.280801 4.147252 11.761406 1.526422 14 C 2.980833 5.377155 6.881311 10.012629 2.539450 15 C 1.295314 4.924712 6.456570 8.845568 2.526196 16 C 5.505588 4.074082 4.245919 12.878069 2.557920 17 C 5.434312 3.597800 4.517253 12.114605 2.540626 18 C 1.375832 6.065490 7.817634 6.845012 4.390075 19 C 6.827084 4.960107 4.705836 14.160847 3.846156 20 C 6.769096 4.564898 4.953097 13.458442 3.829779 21 C 6.084201 2.197318 1.321158 12.486464 3.520829 22 C 2.309396 6.452803 7.903242 7.752071 4.739279 23 C 7.345308 5.140046 5.021087 14.398228 4.310249 24 C 2.448621 6.839899 8.752388 5.378741 5.506464 25 C 6.510256 1.320293 1.352130 12.080405 4.057653 26 C 3.734685 7.966482 9.785586 4.820146 6.773429 27 C 2.820812 6.752798 8.847888 4.820413 5.596303 28 C 4.865490 8.866547 10.774148 3.501954 7.878159 29 C 4.202282 7.789592 9.926941 3.501660 6.887930 30 C 5.056264 8.790822 10.842814 2.586243 7.931875 31 C 6.448706 9.944525 12.022147 1.159586 9.251743 32 H 3.318628 4.916728 5.905590 10.905241 2.132783 33 H 3.019195 2.715386 4.195970 9.467210 2.150701 34 H 3.978910 3.295434 3.911176 11.036088 2.194125 35 H 2.728368 5.317763 7.084797 9.208605 2.809904 36 H 4.013545 5.452106 6.765651 10.960573 2.750908 37 H 3.219024 6.383897 7.831048 10.050935 3.485432 38 H 3.790819 2.022646 4.123563 9.719108 1.926988 39 H 5.191968 3.546482 4.890347 11.396080 2.708411 40 H 7.568956 5.763623 5.188135 15.011847 4.704352 41 H 7.498672 5.171942 5.591861 13.846748 4.699460 42 H 6.387763 3.221642 2.148695 13.043431 3.915944 43 H 3.348770 7.282127 8.627433 7.722167 5.747019 44 H 7.240202 2.096561 2.144317 12.328448 4.891199 45 H 4.095048 8.302556 9.955673 5.620064 7.044230 46 H 2.439311 6.070920 8.223684 5.636787 4.841508 47 H 5.828653 9.780355 11.619037 3.483949 8.844172 48 H 4.828814 7.990576 10.193064 3.483507 7.232113 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524377 0.000000 14 C 1.526015 3.890906 3.053864 0.000000 15 C 1.500173 2.876680 3.848340 2.482304 0.000000 16 C 3.166208 3.065173 1.390071 3.838185 4.484124 17 C 3.538683 3.648947 1.392209 3.573297 4.871564 18 C 3.660041 4.401537 5.861306 4.259336 2.213818 19 C 4.436958 4.368954 2.443201 4.849394 5.816468 20 C 4.712740 4.803814 2.431764 4.633093 6.126481 21 C 4.793300 2.523224 3.432249 5.994417 5.377194 22 C 3.901907 4.474037 6.137315 4.769768 2.429245 23 C 5.049991 5.066192 2.783843 5.155508 6.497266 24 C 4.920036 5.545528 6.994407 5.290147 3.574140 25 C 5.581893 3.464105 3.998205 6.491667 6.157275 26 C 6.148231 6.642048 8.275871 6.582627 4.716054 27 C 5.194222 5.858450 7.019239 5.293062 4.109440 28 C 7.334996 7.787896 9.378128 7.641136 5.960172 29 C 6.552638 7.128982 8.285261 6.557573 5.491147 30 C 7.512743 8.005052 9.386623 7.634150 6.288140 31 C 8.884456 9.334691 10.684541 8.932026 7.696550 32 H 1.090399 2.801876 2.632337 2.152491 2.108865 33 H 2.847039 1.088493 3.444001 4.169692 2.625815 34 H 2.715828 1.085470 2.893233 4.193722 3.015680 35 H 2.153325 4.161709 3.516794 1.086999 2.720664 36 H 2.163783 4.222155 2.678453 1.088682 3.432408 37 H 2.157582 4.687469 3.994210 1.088447 2.727141 38 H 3.217930 2.428215 2.676500 3.756506 3.736837 39 H 3.718753 3.897129 2.125242 3.561661 4.885986 40 H 5.153796 5.039874 3.415774 5.639961 6.466158 41 H 5.587942 5.716719 3.414003 5.323915 6.974933 42 H 4.944823 2.859055 3.758606 6.230486 5.517235 43 H 4.933332 5.330094 7.130677 5.814606 3.485154 44 H 6.436051 4.443752 4.779769 7.212174 7.011276 45 H 6.334673 6.772610 8.533167 6.911558 4.843304 46 H 4.540589 5.304186 6.188377 4.506022 3.702658 47 H 8.272260 8.666145 10.353217 8.624351 6.853511 48 H 7.012702 7.594328 8.542633 6.864600 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619219 6.743745 0.000000 19 C 1.380356 2.780337 7.973495 0.000000 20 C 2.749484 1.388180 8.081504 2.420999 0.000000 21 C 3.411190 4.181955 6.837496 4.138590 4.803793 22 C 6.632003 7.218702 1.368586 7.986007 8.492538 23 C 2.357765 2.379759 8.595508 1.383266 1.382079 24 C 7.888513 7.715633 1.466494 9.231800 9.083906 25 C 4.525965 4.134922 7.348160 5.119652 4.765478 26 C 9.090188 9.062552 2.502832 10.451131 10.430091 27 C 8.093201 7.501561 2.474533 9.380416 8.865650 28 C 10.282688 10.052190 3.768504 11.633544 11.429612 29 C 9.409139 8.664383 3.750664 10.677812 10.015469 30 C 10.430355 9.878549 4.258801 11.741216 11.246270 31 C 11.773306 11.093288 5.685438 13.068117 12.448831 32 H 2.762545 3.831385 4.305308 3.980934 4.797676 33 H 4.117856 4.453412 3.632046 5.440120 5.703947 34 H 2.948166 4.200639 4.652266 4.234415 5.202570 35 H 4.557074 3.782180 4.045581 5.572167 4.940093 36 H 3.380203 2.937136 5.318559 4.155151 3.786876 37 H 4.559445 4.569078 4.300680 5.512993 5.517438 38 H 3.949050 2.841756 4.896187 4.994368 4.150331 39 H 3.343374 1.079620 6.517733 3.859914 2.142392 40 H 2.146494 3.859172 8.638277 1.078888 3.402966 41 H 3.828963 2.159402 8.837536 3.391557 1.079593 42 H 3.353965 4.695476 7.066805 4.018121 5.210579 43 H 7.544366 8.250331 2.210336 8.890064 9.512596 44 H 5.393441 4.647769 8.085993 5.858489 5.159867 45 H 9.205889 9.448156 2.733119 10.573888 10.793897 46 H 7.340263 6.554626 2.660499 8.578762 7.902929 47 H 11.206773 11.074418 4.640827 12.568407 12.452201 48 H 9.752136 8.752618 4.615231 10.962346 10.065383 21 22 23 24 25 21 C 0.000000 22 C 6.794852 0.000000 23 C 4.761388 8.801248 0.000000 24 C 7.897770 2.531738 9.738494 0.000000 25 C 2.087250 7.657508 5.201906 8.123960 0.000000 26 C 8.912029 3.017548 11.033363 1.399133 9.211100 27 C 8.144922 3.765028 9.693237 1.398743 8.035705 28 C 9.995928 4.397301 12.130002 2.417581 10.092667 29 C 9.316101 4.943856 10.919532 2.418359 9.028143 30 C 10.183304 5.202022 12.082851 2.792499 10.012932 31 C 11.438809 6.605202 13.347855 4.219156 11.126587 32 H 4.767294 4.221141 4.829880 5.677535 5.908267 33 H 3.238138 3.781262 6.088227 4.663621 3.880105 34 H 2.642263 4.407046 5.187301 5.938914 4.126775 35 H 6.316349 4.846948 5.700841 4.826867 6.494388 36 H 5.972320 5.788623 4.296138 6.344576 6.424866 37 H 6.863765 4.692660 5.909353 5.329414 7.510091 38 H 3.744352 5.590709 5.039707 5.600787 3.221235 39 H 4.667682 7.183077 3.362910 7.319404 4.212399 40 H 4.590468 8.503288 2.156440 9.960135 5.817970 41 H 5.634720 9.354093 2.137071 9.741055 5.273023 42 H 1.077113 6.822935 4.896167 8.239825 3.143660 43 H 7.510835 1.076284 9.768627 2.937796 8.441400 44 H 3.128142 8.504639 5.726858 8.733914 1.077067 45 H 8.999029 2.718871 11.276367 2.156666 9.516223 46 H 7.570094 4.027606 8.793661 2.139527 7.359125 47 H 10.825989 5.055027 13.115503 3.397024 10.980394 48 H 9.691063 5.882261 11.071115 3.398115 9.191064 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798888 6.118554 8.060098 7.492983 8.367611 33 H 5.703034 5.019651 6.813395 6.250805 7.054045 34 H 6.926571 6.458964 8.164630 7.770972 8.541803 35 H 6.179494 4.575984 7.105045 5.757849 6.928355 36 H 7.654758 6.269157 8.695751 7.498846 8.631316 37 H 6.517852 5.458000 7.591128 6.698789 7.673520 38 H 6.893533 5.307939 7.760126 6.386449 7.542562 39 H 8.694926 6.927796 9.576780 7.998613 9.270937 40 H 11.122732 10.214145 12.353514 11.538828 12.548581 41 H 11.112798 9.389713 12.037529 10.459825 11.744346 42 H 9.189169 8.640804 10.351880 9.867021 10.664789 43 H 2.907815 4.307817 4.240809 5.305470 5.281128 44 H 9.823837 8.506322 10.604114 9.391189 10.408815 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140774 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141610 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372422 3.318445 0.000000 34 H 9.911881 2.561013 1.772582 0.000000 35 H 8.163802 3.051389 4.246994 4.686943 0.000000 36 H 9.900550 2.502253 4.720189 4.512597 1.770709 37 H 8.970812 2.478026 4.895069 4.821553 1.768281 38 H 8.715600 4.021781 2.545518 3.482429 3.454950 39 H 10.417556 4.279224 4.488032 4.651780 3.449032 40 H 13.901912 4.516218 6.118421 4.701563 6.455062 41 H 12.882427 5.766756 6.551513 6.203971 5.486521 42 H 11.966233 4.685982 3.630049 2.540458 6.708433 43 H 6.613987 5.154434 4.596477 5.166902 5.905079 44 H 11.435282 6.842524 4.767328 5.174757 7.103102 45 H 4.570223 6.834381 5.857700 6.893419 6.666088 46 H 4.584427 5.546679 4.583494 6.003018 3.685480 47 H 2.667837 8.937481 7.673691 8.976865 8.132737 48 H 2.667356 8.015638 6.771257 8.334134 5.953128 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935828 4.793015 0.000000 39 H 3.063026 4.609923 2.380269 0.000000 40 H 4.976334 6.180867 5.966170 4.938723 0.000000 41 H 4.437161 6.202121 4.704956 2.493162 4.286208 42 H 6.206778 6.988927 4.556946 5.337461 4.234659 43 H 6.830255 5.665626 6.565820 8.234522 9.341558 44 H 7.102227 8.264602 3.738048 4.568009 6.585556 45 H 7.990469 6.771044 7.381276 9.192124 11.158463 46 H 5.410886 4.801433 4.454269 5.926776 9.462310 47 H 9.691134 8.522483 8.767262 10.624997 13.251749 48 H 7.718585 7.074443 6.512933 7.983350 11.879026 41 42 43 44 45 41 H 0.000000 42 H 6.127747 0.000000 43 H 10.392972 7.469428 0.000000 44 H 5.467075 4.156406 9.292224 0.000000 45 H 11.550008 9.156962 2.243603 10.206025 0.000000 46 H 8.379837 8.125046 4.776838 7.802403 4.282164 47 H 13.082066 11.137136 4.688175 11.499395 2.448147 48 H 10.403724 10.326883 6.323738 9.446259 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901110 0.0620179 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3305167873 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2907013076 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2652. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1295 811. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2652. Iteration 1 A^-1*A deviation from orthogonality is 3.31D-15 for 1295 811. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000707 -0.000003193 -0.000002119 2 9 0.000000402 -0.000003324 -0.000000799 3 9 0.000000046 0.000000036 -0.000000552 4 8 -0.000000281 0.000001476 0.000000603 5 7 -0.000000551 -0.000001767 0.000002759 6 7 0.000000265 0.000000143 -0.000001498 7 7 -0.000000925 -0.000000247 0.000004194 8 7 -0.000001051 -0.000001948 0.000005000 9 7 -0.000000415 0.000004755 0.000000393 10 6 -0.000000032 -0.000000292 0.000000109 11 6 0.000000464 -0.000000639 -0.000001873 12 6 -0.000000202 -0.000001734 0.000001388 13 6 0.000000035 -0.000000203 -0.000000189 14 6 0.000000566 0.000001033 -0.000003038 15 6 0.000000311 -0.000001091 -0.000001630 16 6 0.000000337 -0.000001646 -0.000000646 17 6 -0.000000084 0.000001398 0.000000235 18 6 0.000000399 -0.000000618 -0.000001153 19 6 0.000000178 -0.000001685 -0.000000708 20 6 -0.000000056 0.000001532 0.000000009 21 6 -0.000000289 -0.000003020 0.000003712 22 6 0.000000505 -0.000002589 -0.000001637 23 6 0.000000147 -0.000000022 -0.000000361 24 6 0.000000135 0.000000476 -0.000001000 25 6 -0.000000990 -0.000000586 0.000005060 26 6 0.000000328 -0.000000221 -0.000001019 27 6 -0.000000060 0.000002315 -0.000000576 28 6 0.000000070 0.000000866 -0.000000697 29 6 -0.000000158 0.000003448 -0.000000267 30 6 -0.000000101 0.000002683 -0.000000171 31 6 -0.000000219 0.000003899 0.000000038 32 1 0.000000625 -0.000001807 -0.000002371 33 1 -0.000000278 -0.000001638 0.000001640 34 1 0.000000061 -0.000003137 0.000000761 35 1 0.000000405 0.000002207 -0.000002605 36 1 0.000000592 0.000001336 -0.000003192 37 1 0.000000902 0.000000714 -0.000004426 38 1 -0.000000472 0.000001398 0.000001876 39 1 -0.000000297 0.000002598 0.000000477 40 1 0.000000413 -0.000002883 -0.000001007 41 1 -0.000000242 0.000002781 0.000000236 42 1 -0.000000427 -0.000004207 0.000003116 43 1 0.000000574 -0.000003443 -0.000001719 44 1 -0.000001380 0.000000473 0.000006198 45 1 0.000000384 -0.000001658 -0.000001335 46 1 -0.000000099 0.000002864 -0.000000567 47 1 0.000000103 0.000000308 -0.000000728 48 1 -0.000000344 0.000004859 0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006198 RMS 0.000001818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000046 Search for a local minimum. Step number 246 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 246 DE= 2.96D-11 DEPred=-5.19D-12 R=-5.69D+00 Trust test=-5.69D+00 RLast= 4.99D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-3.43459116D-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= 1.41320465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004004 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 -0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 -0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 -0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 -0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 -0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 -0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 -0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 -0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 0.00000 0.00000 0.00000 0.00000 1.56033 A2 1.86440 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 0.000265 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.560629D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747127 -1.563781 2.599345 2 9 0 -3.557637 -0.956619 1.729432 3 9 0 -6.923135 -0.957273 -1.513392 4 8 0 -0.782906 0.324087 -1.209767 5 7 0 -2.191442 1.985873 0.816341 6 7 0 1.565466 -1.040962 0.233166 7 7 0 -1.983727 2.729469 -0.291365 8 7 0 -3.807494 3.454276 0.812068 9 7 0 8.668235 0.759164 -1.745498 10 6 0 -1.504158 -0.181155 -0.113053 11 6 0 -0.862872 -1.542498 0.272651 12 6 0 -1.381596 0.814053 1.060319 13 6 0 -2.968663 -0.393864 -0.487144 14 6 0 -0.774671 -2.470213 -0.935772 15 6 0 0.493707 -1.360428 0.886705 16 6 0 -3.929639 -0.773780 0.442633 17 6 0 -3.407239 -0.212309 -1.795935 18 6 0 2.658686 -0.932245 1.061396 19 6 0 -5.260513 -0.969852 0.133256 20 6 0 -4.733917 -0.398502 -2.159667 21 6 0 -3.287256 2.421194 1.450469 22 6 0 2.399401 -1.179321 2.382287 23 6 0 -5.637029 -0.774494 -1.183367 24 6 0 3.956220 -0.572928 0.480104 25 6 0 -2.977916 3.597058 -0.246077 26 6 0 5.120886 -0.526495 1.254036 27 6 0 4.038280 -0.268069 -0.882544 28 6 0 6.333158 -0.183566 0.688091 29 6 0 5.245835 0.075474 -1.460239 30 6 0 6.401977 0.119883 -0.675897 31 6 0 7.652163 0.472726 -1.265715 32 1 0 -1.515928 -1.984389 1.025791 33 1 0 -0.339403 1.116154 1.146250 34 1 0 -1.705978 0.376727 1.999344 35 1 0 -0.102080 -2.047188 -1.677552 36 1 0 -1.756508 -2.606815 -1.385842 37 1 0 -0.393719 -3.443805 -0.632934 38 1 0 -1.027712 1.259999 -1.300217 39 1 0 -2.679614 0.076295 -2.539473 40 1 0 -5.971671 -1.260265 0.890826 41 1 0 -5.066807 -0.256787 -3.176831 42 1 0 -3.654530 1.967366 2.355633 43 1 0 3.074137 -1.158226 3.220543 44 1 0 -3.100052 4.356495 -1.000009 45 1 0 5.085379 -0.764332 2.307553 46 1 0 3.139041 -0.303985 -1.478840 47 1 0 7.227470 -0.151346 1.293098 48 1 0 5.300242 0.310013 -2.513424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433553 0.000000 3 F 8.724413 4.673594 0.000000 4 O 4.518228 4.240075 6.279847 0.000000 5 N 4.941086 3.370235 6.039759 2.974999 0.000000 6 N 2.557699 5.337801 8.666822 3.075755 4.859648 7 N 5.851988 4.488659 6.283563 2.841003 1.350219 8 N 7.008554 4.512203 5.880199 4.799378 2.183541 9 N 9.328327 12.825404 15.687282 9.476305 11.224990 10 C 3.786429 2.865811 5.650541 1.406505 2.456042 11 C 2.829497 3.118850 6.345016 2.384974 3.809212 12 C 3.543185 2.884119 6.361622 2.398289 1.445178 13 C 4.970132 2.361524 4.124132 2.411467 2.822462 14 C 3.954054 4.139950 6.358163 2.807714 4.993380 15 C 1.743189 4.157721 7.805930 2.977000 4.291003 16 C 5.210341 1.351913 3.580603 3.719902 3.282784 17 C 6.197074 3.606222 3.605042 2.741977 3.624107 18 C 2.533413 6.252163 9.921766 4.310581 5.665616 19 C 6.521203 2.334039 2.340068 4.850459 4.315334 20 C 7.351729 4.101246 2.350015 4.127339 4.583235 21 C 5.785861 3.400081 5.780841 4.212658 1.338818 22 C 1.710243 5.996842 10.106200 5.028933 5.791931 23 C 7.462529 3.583495 1.340296 4.976955 4.846703 24 C 3.971303 7.626670 11.067163 5.110735 6.667403 25 C 6.971846 4.997468 6.157335 4.056983 2.084033 26 C 4.692077 8.702171 12.365381 6.453571 7.744269 27 C 4.963276 8.061915 11.001163 4.868424 6.839290 28 C 6.063137 9.975462 13.460106 7.382273 8.797256 29 C 6.277400 9.420209 12.212830 6.039061 8.009090 30 C 6.748278 10.302348 13.394785 7.207583 8.919391 31 C 8.171021 11.690747 14.647374 8.436564 10.174534 32 H 2.788262 2.391652 6.061378 3.296075 4.032762 33 H 3.236369 3.872147 7.397183 2.524853 2.072510 34 H 3.184855 2.297674 6.429432 3.339645 2.055364 35 H 4.387104 4.973707 6.909533 2.511034 5.181748 36 H 4.820563 3.958807 5.425061 3.093395 5.111904 37 H 3.909431 4.666610 7.042110 3.831607 5.900306 38 H 5.131313 4.526886 6.302202 0.971618 2.522098 39 H 6.390607 4.478994 4.486488 2.329597 3.891823 40 H 6.939265 2.573523 2.603335 5.817727 4.983281 41 H 8.299053 5.180616 2.589143 4.749585 5.407649 42 H 5.648272 2.991856 5.848645 4.864018 2.123768 43 H 2.442404 6.800330 11.063271 6.058191 6.587250 44 H 7.925011 5.990693 6.566251 4.655478 3.121626 45 H 4.420937 8.664463 12.603223 6.927695 7.920824 46 H 4.892845 7.454156 10.083420 3.981023 6.239018 47 H 6.759889 10.823927 14.448721 8.405742 9.670104 48 H 7.098053 9.902939 12.329518 6.221286 8.367865 6 7 8 9 10 6 N 0.000000 7 N 5.204619 0.000000 8 N 7.029295 2.251451 0.000000 9 N 7.589788 10.929817 13.017242 0.000000 10 C 3.206513 2.955252 4.401995 10.345368 0.000000 11 C 2.479903 4.452430 5.824905 10.010623 1.553470 12 C 3.579167 2.420420 3.594077 10.434305 1.543458 13 C 4.636368 3.280798 4.147260 11.761391 1.526422 14 C 2.980841 5.377153 6.881317 10.012642 2.539449 15 C 1.295314 4.924712 6.456568 8.845567 2.526196 16 C 5.505583 4.074074 4.245922 12.878053 2.557919 17 C 5.434309 3.597802 4.517270 12.114593 2.540626 18 C 1.375832 6.065485 7.817622 6.845012 4.390073 19 C 6.827080 4.960101 4.705842 14.160834 3.846155 20 C 6.769093 4.564898 4.953116 13.458432 3.829779 21 C 6.084182 2.197318 1.321159 12.486405 3.520833 22 C 2.309396 6.452818 7.903249 7.752072 4.739286 23 C 7.345304 5.140042 5.021100 14.398217 4.310249 24 C 2.448620 6.839881 8.752361 5.378741 5.506455 25 C 6.510240 1.320293 1.352130 12.080345 4.057654 26 C 3.734684 7.966498 9.785594 4.820146 6.773433 27 C 2.820812 6.752725 8.847809 4.820413 5.596274 28 C 4.865488 8.866549 10.774140 3.501954 7.878157 29 C 4.202281 7.789514 9.926855 3.501660 6.887901 30 C 5.056263 8.790781 10.842763 2.586243 7.931859 31 C 6.448704 9.944478 12.022087 1.159586 9.251725 32 H 3.318629 4.916727 5.905593 10.905242 2.132782 33 H 3.019172 2.715387 4.195968 9.467164 2.150700 34 H 3.978891 3.295434 3.911176 11.036050 2.194126 35 H 2.728377 5.317759 7.084801 9.208618 2.809903 36 H 4.013551 5.452104 6.765661 10.960585 2.750909 37 H 3.219035 6.383894 7.831054 10.050958 3.485432 38 H 3.790812 2.022644 4.123565 9.719079 1.926988 39 H 5.191965 3.546489 4.890367 11.396069 2.708411 40 H 7.568952 5.763614 5.188136 15.011833 4.704351 41 H 7.498670 5.171946 5.591884 13.846741 4.699459 42 H 6.387743 3.221642 2.148695 13.043372 3.915949 43 H 3.348770 7.282147 8.627443 7.722168 5.747027 44 H 7.240188 2.096561 2.144317 12.328387 4.891200 45 H 4.095045 8.302607 9.955718 5.620064 7.044248 46 H 2.439311 6.070807 8.223572 5.636788 4.841462 47 H 5.828651 9.780377 11.619051 3.483948 8.844178 48 H 4.828813 7.990464 10.192945 3.483507 7.232073 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053865 0.000000 15 C 1.500173 2.876677 3.848339 2.482304 0.000000 16 C 3.166210 3.065171 1.390071 3.838191 4.484122 17 C 3.538680 3.648950 1.392209 3.573293 4.871562 18 C 3.660041 4.401527 5.861304 4.259339 2.213818 19 C 4.436958 4.368953 2.443201 4.849400 5.816467 20 C 4.712737 4.803816 2.431764 4.633091 6.126479 21 C 4.793302 2.523224 3.432258 5.994422 5.377191 22 C 3.901907 4.474044 6.137318 4.769764 2.429245 23 C 5.049989 5.066193 2.783843 5.155511 6.497264 24 C 4.920035 5.545507 6.994400 5.290153 3.574140 25 C 5.581893 3.464106 3.998207 6.491668 6.157275 26 C 6.148230 6.642053 8.275874 6.582620 4.716053 27 C 5.194221 5.858392 7.019217 5.293086 4.109438 28 C 7.334994 7.787890 9.378128 7.641134 5.960171 29 C 6.552636 7.128924 8.285238 6.557597 5.491145 30 C 7.512741 8.005019 9.386610 7.634160 6.288139 31 C 8.884454 9.334653 10.684526 8.932037 7.696549 32 H 1.090399 2.801877 2.632334 2.152491 2.108864 33 H 2.847038 1.088493 3.444000 4.169689 2.625813 34 H 2.715828 1.085470 2.893234 4.193722 3.015674 35 H 2.153325 4.161706 3.516795 1.086999 2.720665 36 H 2.163783 4.222156 2.678457 1.088682 3.432408 37 H 2.157582 4.687468 3.994212 1.088447 2.727140 38 H 3.217930 2.428216 2.676498 3.756505 3.736841 39 H 3.718748 3.897133 2.125242 3.561653 4.885984 40 H 5.153797 5.039872 3.415774 5.639968 6.466155 41 H 5.587938 5.716723 3.414003 5.323911 6.974931 42 H 4.944827 2.859055 3.758617 6.230493 5.517231 43 H 4.933332 5.330104 7.130681 5.814601 3.485154 44 H 6.436051 4.443753 4.779770 7.212175 7.011277 45 H 6.334670 6.772640 8.533180 6.911539 4.843303 46 H 4.540588 5.304102 6.188343 4.506063 3.702657 47 H 8.272258 8.666153 10.353222 8.624342 6.853510 48 H 7.012701 7.594251 8.542601 6.864634 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619215 6.743745 0.000000 19 C 1.380356 2.780337 7.973492 0.000000 20 C 2.749484 1.388180 8.081504 2.420999 0.000000 21 C 3.411195 4.181970 6.837482 4.138597 4.803810 22 C 6.632003 7.218706 1.368586 7.986006 8.492540 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888506 7.715629 1.466494 9.231794 9.083903 25 C 4.525961 4.134932 7.348153 5.119649 4.765487 26 C 9.090188 9.062557 2.502832 10.451131 10.430095 27 C 8.093180 7.501542 2.474532 9.380399 8.865635 28 C 10.282685 10.052191 3.768504 11.633542 11.429614 29 C 9.409117 8.664364 3.750664 10.677794 10.015453 30 C 10.430342 9.878540 4.258801 11.741206 11.246262 31 C 11.773291 11.093277 5.685438 13.068105 12.448822 32 H 2.762544 3.831379 4.305308 3.980932 4.797670 33 H 4.117854 4.453413 3.632035 5.440119 5.703948 34 H 2.948166 4.200642 4.652252 4.234415 5.202573 35 H 4.557078 3.782178 4.045585 5.572173 4.940092 36 H 3.380213 2.937133 5.318562 4.155160 3.786874 37 H 4.559453 4.569074 4.300682 5.513000 5.517436 38 H 3.949046 2.841756 4.896190 4.994365 4.150329 39 H 3.343374 1.079620 6.517734 3.859914 2.142392 40 H 2.146494 3.859172 8.638272 1.078888 3.402966 41 H 3.828962 2.159402 8.837536 3.391557 1.079593 42 H 3.353973 4.695493 7.066788 4.018133 5.210599 43 H 7.544366 8.250336 2.210335 8.890063 9.512599 44 H 5.393436 4.647777 8.085989 5.858485 5.159875 45 H 9.205898 9.448169 2.733119 10.573896 10.793908 46 H 7.340232 6.554596 2.660498 8.578737 7.902906 47 H 11.206775 11.074425 4.640827 12.568409 12.452207 48 H 9.752106 8.752590 4.615231 10.962322 10.065360 21 22 23 24 25 21 C 0.000000 22 C 6.794855 0.000000 23 C 4.761402 8.801248 0.000000 24 C 7.897742 2.531738 9.738490 0.000000 25 C 2.087250 7.657521 5.201909 8.123938 0.000000 26 C 8.912032 3.017551 11.033366 1.399133 9.211114 27 C 8.144849 3.765027 9.693222 1.398743 8.035628 28 C 9.995917 4.397303 12.130001 2.417581 10.092666 29 C 9.316022 4.943855 10.919516 2.418359 9.028058 30 C 10.183256 5.202022 12.082843 2.792499 10.012886 31 C 11.438754 6.605202 13.347845 4.219156 11.126532 32 H 4.767297 4.221139 4.829876 5.677535 5.908267 33 H 3.238135 3.781274 6.088227 4.663596 3.880105 34 H 2.642262 4.407047 5.187303 5.938891 4.126775 35 H 6.316352 4.846946 5.700844 4.826874 6.494388 36 H 5.972330 5.788619 4.296142 6.344582 6.424870 37 H 6.863770 4.692650 5.909356 5.329424 7.510093 38 H 3.744354 5.590726 5.039704 5.600780 3.221235 39 H 4.667699 7.183083 3.362910 7.319401 4.212413 40 H 4.590471 8.503284 2.156441 9.960127 5.817964 41 H 5.634740 9.354096 2.137071 9.741054 5.273036 42 H 1.077113 6.822934 4.896184 8.239795 3.143660 43 H 7.510841 1.076284 9.768627 2.937797 8.441418 44 H 3.128142 8.504655 5.726859 8.733895 1.077067 45 H 8.999066 2.718875 11.276375 2.156665 9.516275 46 H 7.569990 4.027603 8.793639 2.139527 7.359009 47 H 10.825996 5.055029 13.115507 3.397024 10.980415 48 H 9.690957 5.882259 11.071092 3.398115 9.190943 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798886 6.118556 8.060097 7.492985 8.367611 33 H 5.703040 5.019580 6.813388 6.250735 7.054004 34 H 6.926570 6.458912 8.164621 7.770919 8.541769 35 H 6.179489 4.576011 7.105044 5.757874 6.928366 36 H 7.654752 6.269179 8.695748 7.498868 8.631326 37 H 6.517839 5.458041 7.591123 6.698830 7.673539 38 H 6.893549 5.307892 7.760133 6.386400 7.542540 39 H 8.694933 6.927778 9.576783 7.998593 9.270928 40 H 11.122731 10.214127 12.353510 11.538810 12.548569 41 H 11.112803 9.389701 12.037532 10.459812 11.744341 42 H 9.189166 8.640734 10.351865 9.866946 10.664740 43 H 2.907819 4.307815 4.240813 5.305469 5.281129 44 H 9.823855 8.506243 10.604117 9.391102 10.408769 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141610 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372378 3.318447 0.000000 34 H 9.911844 2.561015 1.772583 0.000000 35 H 8.163814 3.051389 4.246989 4.686941 0.000000 36 H 9.900561 2.502253 4.720188 4.512600 1.770709 37 H 8.970834 2.478027 4.895066 4.821554 1.768282 38 H 8.715574 4.021782 2.545518 3.482430 3.454947 39 H 10.417545 4.279217 4.488035 4.651783 3.449025 40 H 13.901899 4.516217 6.118419 4.701562 6.455068 41 H 12.882420 5.766748 6.551515 6.203974 5.486518 42 H 11.966178 4.685987 3.630046 2.540458 6.708437 43 H 6.613988 5.154433 4.596493 5.166906 5.905077 44 H 11.435226 6.842524 4.767329 5.174757 7.103101 45 H 4.570224 6.834376 5.857739 6.893442 6.666071 46 H 4.584428 5.546681 4.583390 6.002945 3.685526 47 H 2.667837 8.937478 7.673701 8.976868 8.132729 48 H 2.667356 8.015641 6.771165 8.334065 5.953163 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935827 4.793014 0.000000 39 H 3.063017 4.609915 2.380272 0.000000 40 H 4.976345 6.180876 5.966166 4.938723 0.000000 41 H 4.437156 6.202116 4.704956 2.493162 4.286208 42 H 6.206791 6.988934 4.556948 5.337478 4.234667 43 H 6.830251 5.665614 6.565839 8.234530 9.341554 44 H 7.102230 8.264603 3.738048 4.568022 6.585548 45 H 7.990452 6.771008 7.381314 9.192140 11.158468 46 H 5.410922 4.801502 4.454187 5.926745 9.462286 47 H 9.691126 8.522466 8.767281 10.625006 13.251749 48 H 7.718617 7.074502 6.512860 7.983320 11.879002 41 42 43 44 45 41 H 0.000000 42 H 6.127768 0.000000 43 H 10.392976 7.469428 0.000000 44 H 5.467088 4.156406 9.292245 0.000000 45 H 11.550019 9.156991 2.243612 10.206082 0.000000 46 H 8.379817 8.124951 4.776834 7.802284 4.282164 47 H 13.082073 11.137138 4.688180 11.499421 2.448148 48 H 10.403704 10.326784 6.323736 9.446130 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901100 0.0620182 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3310974322 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2912819597 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3147. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1329 229. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3147. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 3329 2932. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000660 -0.000003362 -0.000002008 2 9 0.000000379 -0.000003292 -0.000000871 3 9 0.000000186 0.000000055 -0.000000487 4 8 -0.000000162 0.000001216 0.000000692 5 7 -0.000000391 -0.000001432 0.000003133 6 7 0.000000283 0.000000102 -0.000001411 7 7 -0.000000846 -0.000000310 0.000003768 8 7 -0.000000991 -0.000002291 0.000005217 9 7 -0.000000359 0.000004830 0.000000351 10 6 0.000000041 -0.000000215 -0.000000052 11 6 0.000000409 -0.000000595 -0.000001813 12 6 -0.000000196 -0.000001764 0.000001332 13 6 -0.000000006 -0.000000228 -0.000000149 14 6 0.000000609 0.000001002 -0.000003166 15 6 0.000000415 -0.000000997 -0.000001687 16 6 0.000000119 -0.000001793 -0.000000511 17 6 -0.000000116 0.000001427 0.000000156 18 6 0.000000286 -0.000000757 -0.000001412 19 6 0.000000444 -0.000001661 -0.000000582 20 6 -0.000000137 0.000001525 0.000000018 21 6 -0.000000818 -0.000002956 0.000003546 22 6 0.000000507 -0.000002361 -0.000001616 23 6 -0.000000054 -0.000000032 -0.000000521 24 6 0.000000267 0.000000480 -0.000000936 25 6 -0.000000934 -0.000000472 0.000005273 26 6 0.000000196 -0.000000232 -0.000000973 27 6 0.000000002 0.000002326 -0.000000708 28 6 0.000000115 0.000000871 -0.000000605 29 6 -0.000000233 0.000003419 -0.000000232 30 6 -0.000000132 0.000002764 -0.000000367 31 6 -0.000000346 0.000003733 0.000000138 32 1 0.000000650 -0.000001787 -0.000002428 33 1 -0.000000238 -0.000001633 0.000001673 34 1 0.000000060 -0.000003129 0.000000741 35 1 0.000000404 0.000002183 -0.000002571 36 1 0.000000606 0.000001353 -0.000003163 37 1 0.000000882 0.000000735 -0.000004410 38 1 -0.000000535 0.000001463 0.000001925 39 1 -0.000000274 0.000002625 0.000000471 40 1 0.000000373 -0.000002890 -0.000001038 41 1 -0.000000234 0.000002792 0.000000216 42 1 -0.000000323 -0.000004125 0.000003042 43 1 0.000000601 -0.000003417 -0.000001664 44 1 -0.000001335 0.000000444 0.000006191 45 1 0.000000399 -0.000001624 -0.000001355 46 1 -0.000000039 0.000002846 -0.000000526 47 1 0.000000146 0.000000328 -0.000000690 48 1 -0.000000337 0.000004836 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006191 RMS 0.000001818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000040 Search for a local minimum. Step number 247 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 247 DE= 3.91D-11 DEPred=-1.56D-11 R=-2.51D+00 Trust test=-2.51D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18208 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-2.29448641D-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= 1.41320465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002496 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 -0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 -0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 -0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 -0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 0.00000 0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 -0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 -0.00000 0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 0.00000 0.00000 0.00000 0.00000 2.64378 R48 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69599 -0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 -0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 3.13587 D84 -0.00559 0.00000 0.00000 0.00000 0.00000 -0.00559 D85 0.00358 0.00000 0.00000 0.00000 0.00000 0.00358 D86 -3.13963 0.00000 0.00000 -0.00000 -0.00000 -3.13963 D87 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D88 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D89 -3.07210 -0.00000 0.00000 -0.00003 -0.00003 -3.07213 D90 0.06918 -0.00000 0.00000 -0.00003 -0.00003 0.06915 D91 0.07131 -0.00000 0.00000 -0.00003 -0.00003 0.07128 D92 -3.07058 -0.00000 0.00000 -0.00003 -0.00003 -3.07061 D93 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D94 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D95 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D96 3.13806 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13968 D98 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D99 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13968 -0.00000 0.00000 -0.00000 -0.00000 -3.13968 D102 0.00713 -0.00000 0.00000 -0.00000 -0.00000 0.00713 D103 0.00222 0.00000 0.00000 -0.00000 -0.00000 0.00222 D104 -3.13416 -0.00000 0.00000 -0.00000 -0.00000 -3.13416 D105 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D106 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D107 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D108 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D109 -0.00167 -0.00000 0.00000 0.00000 0.00000 -0.00166 D110 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D111 3.13478 -0.00000 0.00000 0.00000 0.00000 3.13478 D112 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D113 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D114 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D115 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D120 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 -0.00000 0.00000 0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-7.206655D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563767 2.599343 2 9 0 -3.557639 -0.956635 1.729427 3 9 0 -6.923132 -0.957274 -1.513402 4 8 0 -0.782906 0.324100 -1.209759 5 7 0 -2.191451 1.985872 0.816356 6 7 0 1.565469 -1.040961 0.233162 7 7 0 -1.983735 2.729476 -0.291344 8 7 0 -3.807514 3.454264 0.812083 9 7 0 8.668246 0.759133 -1.745504 10 6 0 -1.504159 -0.181149 -0.113050 11 6 0 -0.862870 -1.542492 0.272648 12 6 0 -1.381603 0.814053 1.060329 13 6 0 -2.968663 -0.393860 -0.487144 14 6 0 -0.774666 -2.470201 -0.935781 15 6 0 0.493709 -1.360422 0.886702 16 6 0 -3.929640 -0.773788 0.442628 17 6 0 -3.407238 -0.212295 -1.795935 18 6 0 2.658688 -0.932239 1.061392 19 6 0 -5.260512 -0.969861 0.133247 20 6 0 -4.733915 -0.398489 -2.159669 21 6 0 -3.287273 2.421181 1.450479 22 6 0 2.399401 -1.179306 2.382284 23 6 0 -5.637027 -0.774494 -1.183374 24 6 0 3.956224 -0.572928 0.480100 25 6 0 -2.977930 3.597059 -0.246056 26 6 0 5.120882 -0.526458 1.254041 27 6 0 4.038293 -0.268114 -0.882558 28 6 0 6.333157 -0.183536 0.688096 29 6 0 5.245851 0.075420 -1.460253 30 6 0 6.401985 0.119867 -0.675902 31 6 0 7.652174 0.472701 -1.265721 32 1 0 -1.515925 -1.984390 1.025785 33 1 0 -0.339411 1.116156 1.146264 34 1 0 -1.705986 0.376720 1.999350 35 1 0 -0.102074 -2.047172 -1.677557 36 1 0 -1.756503 -2.606801 -1.385853 37 1 0 -0.393715 -3.443795 -0.632947 38 1 0 -1.027713 1.260012 -1.300204 39 1 0 -2.679614 0.076318 -2.539469 40 1 0 -5.971670 -1.260284 0.890814 41 1 0 -5.066804 -0.256767 -3.176833 42 1 0 -3.654549 1.967345 2.355639 43 1 0 3.074137 -1.158209 3.220541 44 1 0 -3.100065 4.356500 -0.999983 45 1 0 5.085367 -0.764257 2.307566 46 1 0 3.139060 -0.304058 -1.478861 47 1 0 7.227463 -0.151287 1.293110 48 1 0 5.300265 0.309924 -2.513445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433552 0.000000 3 F 8.724414 4.673594 0.000000 4 O 4.518220 4.240076 6.279848 0.000000 5 N 4.941075 3.370240 6.039759 2.975000 0.000000 6 N 2.557699 5.337804 8.666823 3.075756 4.859658 7 N 5.851976 4.488664 6.283565 2.841005 1.350219 8 N 7.008544 4.512203 5.880189 4.799377 2.183541 9 N 9.328327 12.825415 15.687288 9.476316 11.225018 10 C 3.786424 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118849 6.345016 2.384973 3.809213 12 C 3.543175 2.884122 6.361622 2.398289 1.445177 13 C 4.970130 2.361524 4.124132 2.411467 2.822463 14 C 3.954059 4.139946 6.358162 2.807713 4.993381 15 C 1.743190 4.157722 7.805931 2.976997 4.291004 16 C 5.210340 1.351913 3.580603 3.719903 3.282788 17 C 6.197072 3.606222 3.605042 2.741978 3.624106 18 C 2.533414 6.252167 9.921767 4.310579 5.665621 19 C 6.521203 2.334039 2.340068 4.850459 4.315337 20 C 7.351728 4.101246 2.350015 4.127340 4.583234 21 C 5.785853 3.400081 5.780832 4.212656 1.338818 22 C 1.710243 5.996844 10.106201 5.028925 5.791926 23 C 7.462529 3.583495 1.340296 4.976956 4.846704 24 C 3.971304 7.626676 11.067166 5.110737 6.667416 25 C 6.971835 4.997472 6.157332 4.056983 2.084032 26 C 4.692076 8.702171 12.365380 6.453563 7.744261 27 C 4.963277 8.061930 11.001170 4.868444 6.839333 28 C 6.063136 9.975465 13.460106 7.382269 8.797256 29 C 6.277401 9.420225 12.212838 6.039081 8.009134 30 C 6.748278 10.302358 13.394789 7.207591 8.919414 31 C 8.171021 11.690758 14.647379 8.436574 10.174560 32 H 2.788264 2.391650 6.061380 3.296074 4.032763 33 H 3.236355 3.872149 7.397184 2.524854 2.072510 34 H 3.184847 2.297676 6.429431 3.339645 2.055364 35 H 4.387106 4.973705 6.909534 2.511035 5.181751 36 H 4.820568 3.958801 5.425059 3.093393 5.111903 37 H 3.909441 4.666604 7.042107 3.831607 5.900306 38 H 5.131302 4.526888 6.302204 0.971618 2.522099 39 H 6.390605 4.478994 4.486488 2.329598 3.891820 40 H 6.939267 2.573523 2.603334 5.817728 4.983285 41 H 8.299052 5.180616 2.589144 4.749586 5.407647 42 H 5.648265 2.991854 5.848633 4.864016 2.123768 43 H 2.442403 6.800332 11.063272 6.058183 6.587243 44 H 7.924999 5.990697 6.566249 4.655478 3.121625 45 H 4.420936 8.664457 12.603218 6.927679 7.920795 46 H 4.892848 7.454177 10.083432 3.981058 6.239083 47 H 6.759888 10.823926 14.448718 8.405734 9.670092 48 H 7.098055 9.902959 12.329530 6.221315 8.367926 6 7 8 9 10 6 N 0.000000 7 N 5.204628 0.000000 8 N 7.029305 2.251452 0.000000 9 N 7.589790 10.929847 13.017279 0.000000 10 C 3.206518 2.955253 4.401992 10.345379 0.000000 11 C 2.479903 4.452431 5.824902 10.010624 1.553471 12 C 3.579177 2.420419 3.594076 10.434327 1.543458 13 C 4.636370 3.280800 4.147254 11.761400 1.526422 14 C 2.980836 5.377154 6.881313 10.012634 2.539450 15 C 1.295314 4.924712 6.456569 8.845568 2.526196 16 C 5.505586 4.074078 4.245919 12.878063 2.557920 17 C 5.434311 3.597801 4.517259 12.114600 2.540626 18 C 1.375833 6.065488 7.817629 6.845012 4.390074 19 C 6.827082 4.960105 4.705837 14.160841 3.846155 20 C 6.769095 4.564898 4.953104 13.458438 3.829779 21 C 6.084192 2.197318 1.321158 12.486439 3.520830 22 C 2.309396 6.452810 7.903245 7.752071 4.739282 23 C 7.345306 5.140045 5.021091 14.398224 4.310249 24 C 2.448621 6.839891 8.752377 5.378741 5.506460 25 C 6.510250 1.320293 1.352131 12.080380 4.057653 26 C 3.734685 7.966487 9.785587 4.820146 6.773430 27 C 2.820812 6.752771 8.847858 4.820413 5.596292 28 C 4.865490 8.866546 10.774143 3.501954 7.878157 29 C 4.202282 7.789562 9.926908 3.501660 6.887919 30 C 5.056264 8.790805 10.842793 2.586243 7.931868 31 C 6.448705 9.944505 12.022122 1.159586 9.251735 32 H 3.318629 4.916728 5.905591 10.905242 2.132783 33 H 3.019185 2.715386 4.195970 9.467189 2.150701 34 H 3.978901 3.295434 3.911176 11.036071 2.194125 35 H 2.728370 5.317763 7.084799 9.208609 2.809905 36 H 4.013547 5.452104 6.765654 10.960577 2.750907 37 H 3.219030 6.383896 7.831050 10.050947 3.485432 38 H 3.790816 2.022647 4.123564 9.719095 1.926988 39 H 5.191967 3.546485 4.890355 11.396076 2.708411 40 H 7.568955 5.763619 5.188133 15.011841 4.704352 41 H 7.498671 5.171944 5.591870 13.846745 4.699460 42 H 6.387754 3.221642 2.148695 13.043405 3.915945 43 H 3.348770 7.282136 8.627438 7.722167 5.747023 44 H 7.240196 2.096561 2.144317 12.328423 4.891199 45 H 4.095047 8.302573 9.955688 5.620064 7.044236 46 H 2.439311 6.070878 8.223642 5.636787 4.841491 47 H 5.828652 9.780361 11.619040 3.483949 8.844173 48 H 4.828814 7.990533 10.193019 3.483507 7.232098 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053865 0.000000 15 C 1.500173 2.876679 3.848340 2.482303 0.000000 16 C 3.166209 3.065172 1.390071 3.838188 4.484123 17 C 3.538682 3.648949 1.392209 3.573295 4.871563 18 C 3.660041 4.401532 5.861305 4.259337 2.213818 19 C 4.436958 4.368954 2.443201 4.849397 5.816467 20 C 4.712739 4.803815 2.431764 4.633092 6.126480 21 C 4.793300 2.523224 3.432252 5.994418 5.377192 22 C 3.901907 4.474040 6.137317 4.769766 2.429245 23 C 5.049990 5.066193 2.783843 5.155510 6.497265 24 C 4.920036 5.545519 6.994404 5.290150 3.574140 25 C 5.581893 3.464105 3.998206 6.491667 6.157275 26 C 6.148231 6.642048 8.275871 6.582625 4.716053 27 C 5.194222 5.858427 7.019231 5.293071 4.109439 28 C 7.334995 7.787892 9.378128 7.641136 5.960172 29 C 6.552637 7.128959 8.285252 6.557582 5.491146 30 C 7.512742 8.005038 9.386617 7.634154 6.288140 31 C 8.884455 9.334674 10.684535 8.932030 7.696550 32 H 1.090399 2.801877 2.632335 2.152491 2.108864 33 H 2.847038 1.088493 3.444001 4.169690 2.625814 34 H 2.715828 1.085470 2.893234 4.193723 3.015677 35 H 2.153325 4.161708 3.516796 1.086999 2.720663 36 H 2.163783 4.222155 2.678454 1.088682 3.432408 37 H 2.157582 4.687469 3.994210 1.088447 2.727141 38 H 3.217930 2.428216 2.676499 3.756505 3.736839 39 H 3.718751 3.897131 2.125242 3.561657 4.885985 40 H 5.153796 5.039874 3.415774 5.639964 6.466157 41 H 5.587940 5.716721 3.414003 5.323913 6.974933 42 H 4.944824 2.859055 3.758609 6.230488 5.517232 43 H 4.933332 5.330099 7.130679 5.814604 3.485154 44 H 6.436051 4.443752 4.779769 7.212174 7.011276 45 H 6.334672 6.772619 8.533171 6.911551 4.843304 46 H 4.540589 5.304154 6.188365 4.506037 3.702658 47 H 8.272259 8.666145 10.353218 8.624348 6.853511 48 H 7.012702 7.594298 8.542621 6.864613 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619217 6.743745 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081504 2.420999 0.000000 21 C 3.411191 4.181960 6.837490 4.138591 4.803799 22 C 6.632003 7.218704 1.368586 7.986006 8.492539 23 C 2.357765 2.379759 8.595508 1.383266 1.382079 24 C 7.888510 7.715631 1.466494 9.231797 9.083905 25 C 4.525963 4.134926 7.348158 5.119650 4.765481 26 C 9.090187 9.062554 2.502832 10.451130 10.430092 27 C 8.093193 7.501554 2.474533 9.380410 8.865645 28 C 10.282686 10.052190 3.768504 11.633542 11.429613 29 C 9.409130 8.664376 3.750664 10.677805 10.015463 30 C 10.430349 9.878546 4.258801 11.741212 11.246267 31 C 11.773300 11.093284 5.685438 13.068112 12.448828 32 H 2.762544 3.831382 4.305309 3.980933 4.797673 33 H 4.117856 4.453413 3.632041 5.440120 5.703948 34 H 2.948167 4.200641 4.652260 4.234416 5.202571 35 H 4.557077 3.782181 4.045581 5.572171 4.940095 36 H 3.380208 2.937133 5.318560 4.155155 3.786874 37 H 4.559447 4.569075 4.300682 5.512995 5.517436 38 H 3.949048 2.841756 4.896188 4.994367 4.150330 39 H 3.343374 1.079620 6.517734 3.859914 2.142392 40 H 2.146494 3.859172 8.638275 1.078888 3.402966 41 H 3.828963 2.159402 8.837536 3.391557 1.079594 42 H 3.353967 4.695483 7.066797 4.018124 5.210587 43 H 7.544366 8.250334 2.210336 8.890063 9.512598 44 H 5.393438 4.647772 8.085992 5.858487 5.159870 45 H 9.205892 9.448160 2.733119 10.573890 10.793901 46 H 7.340251 6.554615 2.660499 8.578753 7.902921 47 H 11.206773 11.074420 4.640828 12.568407 12.452203 48 H 9.752125 8.752608 4.615231 10.962337 10.065375 21 22 23 24 25 21 C 0.000000 22 C 6.794853 0.000000 23 C 4.761393 8.801248 0.000000 24 C 7.897758 2.531738 9.738493 0.000000 25 C 2.087250 7.657514 5.201907 8.123951 0.000000 26 C 8.912028 3.017549 11.033364 1.399133 9.211104 27 C 8.144894 3.765028 9.693231 1.398743 8.035676 28 C 9.995922 4.397302 12.130001 2.417581 10.092664 29 C 9.316070 4.943856 10.919526 2.418359 9.028111 30 C 10.183284 5.202022 12.082848 2.792499 10.012913 31 C 11.438786 6.605202 13.347851 4.219156 11.126564 32 H 4.767295 4.221140 4.829878 5.677535 5.908267 33 H 3.238137 3.781267 6.088227 4.663610 3.880105 34 H 2.642262 4.407046 5.187303 5.938903 4.126775 35 H 6.316350 4.846946 5.700845 4.826868 6.494389 36 H 5.972323 5.788621 4.296140 6.344578 6.424866 37 H 6.863766 4.692657 5.909353 5.329420 7.510091 38 H 3.744353 5.590716 5.039706 5.600784 3.221236 39 H 4.667689 7.183080 3.362910 7.319403 4.212405 40 H 4.590468 8.503286 2.156440 9.960132 5.817967 41 H 5.634727 9.354095 2.137071 9.741055 5.273028 42 H 1.077113 6.822934 4.896173 8.239811 3.143660 43 H 7.510838 1.076284 9.768628 2.937796 8.441409 44 H 3.128142 8.504646 5.726858 8.733907 1.077067 45 H 8.999040 2.718872 11.276370 2.156666 9.516240 46 H 7.570055 4.027605 8.793653 2.139527 7.359082 47 H 10.825989 5.055028 13.115504 3.397024 10.980399 48 H 9.691022 5.882260 11.071107 3.398115 9.191018 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798887 6.118555 8.060098 7.492984 8.367612 33 H 5.703034 5.019623 6.813389 6.250777 7.054027 34 H 6.926568 6.458943 8.164624 7.770950 8.541788 35 H 6.179491 4.575993 7.105044 5.757857 6.928358 36 H 7.654756 6.269165 8.695750 7.498854 8.631319 37 H 6.517849 5.458017 7.591129 6.698807 7.673530 38 H 6.893538 5.307921 7.760127 6.386430 7.542553 39 H 8.694929 6.927789 9.576781 7.998606 9.270934 40 H 11.122731 10.214138 12.353512 11.538821 12.548576 41 H 11.112800 9.389709 12.037531 10.459820 11.744344 42 H 9.189165 8.640776 10.351872 9.866991 10.664768 43 H 2.907816 4.307816 4.240810 5.305470 5.281128 44 H 9.823842 8.506292 10.604113 9.391156 10.408797 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141610 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372403 3.318446 0.000000 34 H 9.911864 2.561014 1.772582 0.000000 35 H 8.163806 3.051389 4.246992 4.686943 0.000000 36 H 9.900553 2.502253 4.720188 4.512599 1.770709 37 H 8.970823 2.478025 4.895068 4.821553 1.768282 38 H 8.715589 4.021781 2.545518 3.482429 3.454949 39 H 10.417552 4.279221 4.488034 4.651782 3.449031 40 H 13.901907 4.516217 6.118421 4.701564 6.455066 41 H 12.882425 5.766752 6.551514 6.203973 5.486522 42 H 11.966210 4.685983 3.630048 2.540458 6.708434 43 H 6.613987 5.154434 4.596484 5.166903 5.905077 44 H 11.435259 6.842523 4.767329 5.174756 7.103103 45 H 4.570223 6.834380 5.857712 6.893425 6.666081 46 H 4.584427 5.546680 4.583454 6.002990 3.685496 47 H 2.667837 8.937480 7.673692 8.976863 8.132733 48 H 2.667356 8.015639 6.771220 8.334107 5.953140 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935825 4.793014 0.000000 39 H 3.063020 4.609919 2.380270 0.000000 40 H 4.976340 6.180870 5.966168 4.938723 0.000000 41 H 4.437157 6.202117 4.704956 2.493162 4.286208 42 H 6.206783 6.988928 4.556947 5.337468 4.234661 43 H 6.830253 5.665622 6.565829 8.234526 9.341556 44 H 7.102226 8.264602 3.738049 4.568014 6.585551 45 H 7.990463 6.771033 7.381289 9.192130 11.158464 46 H 5.410898 4.801460 4.454238 5.926765 9.462301 47 H 9.691132 8.522480 8.767267 10.625000 13.251748 48 H 7.718596 7.074467 6.512905 7.983340 11.879017 41 42 43 44 45 41 H 0.000000 42 H 6.127755 0.000000 43 H 10.392974 7.469428 0.000000 44 H 5.467080 4.156406 9.292234 0.000000 45 H 11.550012 9.156970 2.243606 10.206044 0.000000 46 H 8.379830 8.125010 4.776836 7.802360 4.282164 47 H 13.082068 11.137133 4.688176 11.499402 2.448148 48 H 10.403717 10.326844 6.323738 9.446210 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901106 0.0620181 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3307369018 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2909214250 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2934. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 1457 486. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2934. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 1295 811. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000625 -0.000003179 -0.000002035 2 9 0.000000411 -0.000003344 -0.000000775 3 9 0.000000065 0.000000040 -0.000000558 4 8 -0.000000272 0.000001525 0.000000582 5 7 -0.000000512 -0.000001913 0.000002767 6 7 0.000000317 0.000000136 -0.000001372 7 7 -0.000000872 -0.000000090 0.000004121 8 7 -0.000000909 -0.000002004 0.000004916 9 7 -0.000000423 0.000004738 0.000000390 10 6 -0.000000015 -0.000000322 0.000000078 11 6 0.000000461 -0.000000616 -0.000001847 12 6 -0.000000162 -0.000001825 0.000001334 13 6 0.000000085 -0.000000169 -0.000000141 14 6 0.000000576 0.000001021 -0.000003042 15 6 0.000000435 -0.000001093 -0.000001730 16 6 0.000000297 -0.000001649 -0.000000578 17 6 -0.000000138 0.000001411 0.000000145 18 6 0.000000391 -0.000000588 -0.000001268 19 6 0.000000118 -0.000001686 -0.000000774 20 6 -0.000000091 0.000001522 0.000000029 21 6 -0.000000421 -0.000002850 0.000003722 22 6 0.000000535 -0.000002591 -0.000001719 23 6 0.000000195 -0.000000022 -0.000000336 24 6 0.000000092 0.000000462 -0.000001001 25 6 -0.000001143 -0.000000593 0.000005116 26 6 0.000000257 -0.000000218 -0.000001084 27 6 -0.000000060 0.000002310 -0.000000490 28 6 0.000000061 0.000000861 -0.000000717 29 6 -0.000000148 0.000003434 -0.000000219 30 6 -0.000000115 0.000002663 -0.000000196 31 6 -0.000000214 0.000003933 0.000000049 32 1 0.000000609 -0.000001818 -0.000002344 33 1 -0.000000241 -0.000001632 0.000001630 34 1 0.000000029 -0.000003180 0.000000822 35 1 0.000000408 0.000002211 -0.000002597 36 1 0.000000574 0.000001331 -0.000003199 37 1 0.000000900 0.000000717 -0.000004425 38 1 -0.000000475 0.000001399 0.000001889 39 1 -0.000000272 0.000002609 0.000000469 40 1 0.000000433 -0.000002882 -0.000001005 41 1 -0.000000237 0.000002782 0.000000257 42 1 -0.000000436 -0.000004223 0.000003135 43 1 0.000000576 -0.000003426 -0.000001697 44 1 -0.000001365 0.000000435 0.000006237 45 1 0.000000389 -0.000001658 -0.000001317 46 1 -0.000000093 0.000002864 -0.000000566 47 1 0.000000115 0.000000310 -0.000000728 48 1 -0.000000338 0.000004857 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006237 RMS 0.000001818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000037 Search for a local minimum. Step number 248 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 248 DE= -5.09D-11 DEPred=-7.21D-12 R= 7.07D+00 Trust test= 7.07D+00 RLast= 7.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-2.30799769D-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= 1.41320465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003474 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 -0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 -0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 -0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 -0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 -0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 -0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 -0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 -0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 -0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 -0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 -0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 0.00000 0.00000 0.00000 0.00000 1.56033 A2 1.86440 0.00000 0.00000 0.00000 0.00000 1.86440 A3 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A4 1.91285 -0.00000 0.00000 -0.00000 -0.00000 1.91285 A5 2.26836 0.00000 0.00000 0.00000 0.00000 2.26836 A6 1.95327 0.00000 0.00000 -0.00000 -0.00000 1.95327 A7 1.79047 0.00000 0.00000 0.00000 0.00000 1.79047 A8 1.79172 0.00000 0.00000 0.00000 0.00000 1.79172 A9 1.87203 0.00000 0.00000 0.00000 0.00000 1.87204 A10 1.89699 -0.00000 0.00000 -0.00000 -0.00000 1.89699 A11 1.92939 -0.00000 0.00000 -0.00000 -0.00000 1.92939 A12 1.92145 0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91219 -0.00000 0.00000 0.00000 0.00000 1.91219 A14 1.93088 -0.00000 0.00000 0.00000 0.00000 1.93088 A15 1.93906 -0.00000 0.00000 0.00000 0.00000 1.93906 A16 1.94826 0.00000 0.00000 -0.00000 -0.00000 1.94826 A17 1.85396 0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92373 0.00000 0.00000 0.00000 0.00000 1.92373 A19 1.91261 0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.88394 -0.00000 0.00000 -0.00000 -0.00000 1.88394 A21 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A22 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A23 1.88101 0.00000 0.00000 0.00000 0.00000 1.88101 A24 1.89126 0.00000 0.00000 -0.00000 -0.00000 1.89125 A25 1.95427 0.00000 0.00000 0.00000 0.00000 1.95427 A26 1.90673 -0.00000 0.00000 0.00000 0.00000 1.90673 A27 2.13819 -0.00000 0.00000 -0.00000 -0.00000 2.13819 A28 2.11118 0.00000 0.00000 -0.00000 -0.00000 2.11118 A29 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 A30 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A31 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 A32 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A33 1.90154 -0.00000 0.00000 -0.00000 -0.00000 1.90154 A34 1.89801 -0.00000 0.00000 -0.00000 -0.00000 1.89801 A35 1.89487 -0.00000 0.00000 -0.00000 -0.00000 1.89487 A36 1.98688 -0.00000 0.00000 0.00000 0.00000 1.98688 A37 2.11701 -0.00000 0.00000 -0.00000 -0.00000 2.11701 A38 2.17928 0.00000 0.00000 0.00000 0.00000 2.17928 A39 2.07532 0.00000 0.00000 -0.00000 -0.00000 2.07532 A40 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04815 A41 2.15969 -0.00000 0.00000 0.00000 0.00000 2.15969 A42 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A43 2.06007 0.00000 0.00000 0.00000 0.00000 2.06007 A44 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A45 2.00006 0.00000 0.00000 0.00000 0.00000 2.00006 A46 2.07577 -0.00000 0.00000 -0.00000 -0.00000 2.07577 A47 2.20735 0.00000 0.00000 0.00000 0.00000 2.20735 A48 2.04396 -0.00000 0.00000 -0.00000 -0.00000 2.04396 A49 2.11342 -0.00000 0.00000 -0.00000 -0.00000 2.11342 A50 2.12580 0.00000 0.00000 0.00000 0.00000 2.12580 A51 2.06677 0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12228 -0.00000 0.00000 0.00000 0.00000 2.12228 A53 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A54 1.92590 -0.00000 0.00000 0.00000 0.00000 1.92590 A55 2.14138 0.00000 0.00000 0.00000 0.00000 2.14138 A56 2.21589 -0.00000 0.00000 -0.00000 -0.00000 2.21589 A57 1.92422 0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10740 -0.00000 0.00000 0.00000 0.00000 2.10740 A59 2.25156 -0.00000 0.00000 -0.00000 -0.00000 2.25156 A60 2.06724 0.00000 0.00000 0.00000 0.00000 2.06724 A61 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A62 2.13285 0.00000 0.00000 0.00000 0.00000 2.13285 A63 2.12396 0.00000 0.00000 0.00000 0.00000 2.12396 A64 2.08457 0.00000 0.00000 -0.00000 -0.00000 2.08457 A65 2.07466 -0.00000 0.00000 0.00000 0.00000 2.07466 A66 2.00363 -0.00000 0.00000 -0.00000 -0.00000 2.00363 A67 2.12317 0.00000 0.00000 0.00000 0.00000 2.12317 A68 2.15637 -0.00000 0.00000 -0.00000 -0.00000 2.15637 A69 2.10857 0.00000 0.00000 -0.00000 -0.00000 2.10857 A70 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A71 2.07486 -0.00000 0.00000 0.00000 0.00000 2.07486 A72 2.10908 -0.00000 0.00000 -0.00000 -0.00000 2.10908 A73 2.07370 0.00000 0.00000 -0.00000 -0.00000 2.07370 A74 2.10040 -0.00000 0.00000 0.00000 0.00000 2.10040 A75 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A76 2.09970 -0.00000 0.00000 0.00000 0.00000 2.09970 A77 2.09308 -0.00000 0.00000 -0.00000 -0.00000 2.09308 A78 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A79 2.10072 -0.00000 0.00000 0.00000 0.00000 2.10072 A80 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A81 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A82 2.09419 0.00000 0.00000 0.00000 0.00000 2.09419 A83 2.09518 0.00000 0.00000 -0.00000 -0.00000 2.09518 A84 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 A85 3.14202 0.00000 0.00000 0.00000 0.00000 3.14203 D1 0.00568 -0.00000 0.00000 -0.00000 -0.00000 0.00568 D2 -3.13061 -0.00000 0.00000 -0.00000 -0.00000 -3.13061 D3 -0.00497 0.00000 0.00000 0.00000 0.00000 -0.00497 D4 3.13808 0.00000 0.00000 -0.00000 -0.00000 3.13808 D5 -2.89022 -0.00000 0.00000 -0.00000 -0.00000 -2.89022 D6 -0.81325 0.00000 0.00000 -0.00000 -0.00000 -0.81325 D7 1.30911 -0.00000 0.00000 -0.00000 -0.00000 1.30911 D8 3.02681 -0.00000 0.00000 0.00000 0.00000 3.02682 D9 0.01442 -0.00000 0.00000 -0.00000 -0.00000 0.01442 D10 -1.01124 0.00000 0.00000 0.00000 0.00000 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0.00222 -0.00000 0.00000 0.00000 0.00000 0.00222 D104 -3.13416 0.00000 0.00000 0.00001 0.00001 -3.13415 D105 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D106 0.00050 0.00000 0.00000 -0.00000 -0.00000 0.00050 D107 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D108 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D109 -0.00166 0.00000 0.00000 -0.00000 -0.00000 -0.00167 D110 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D111 3.13478 0.00000 0.00000 -0.00000 -0.00000 3.13478 D112 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D113 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D114 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D115 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D120 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.179511D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563776 2.599350 2 9 0 -3.557639 -0.956616 1.729433 3 9 0 -6.923133 -0.957275 -1.513395 4 8 0 -0.782904 0.324085 -1.209766 5 7 0 -2.191442 1.985874 0.816338 6 7 0 1.565466 -1.040963 0.233169 7 7 0 -1.983725 2.729469 -0.291368 8 7 0 -3.807495 3.454276 0.812059 9 7 0 8.668231 0.759167 -1.745503 10 6 0 -1.504158 -0.181156 -0.113052 11 6 0 -0.862872 -1.542498 0.272656 12 6 0 -1.381597 0.814054 1.060319 13 6 0 -2.968662 -0.393865 -0.487143 14 6 0 -0.774671 -2.470216 -0.935765 15 6 0 0.493708 -1.360427 0.886710 16 6 0 -3.929639 -0.773780 0.442633 17 6 0 -3.407236 -0.212312 -1.795936 18 6 0 2.658686 -0.932244 1.061398 19 6 0 -5.260513 -0.969852 0.133254 20 6 0 -4.733914 -0.398505 -2.159668 21 6 0 -3.287258 2.421196 1.450463 22 6 0 2.399401 -1.179317 2.382290 23 6 0 -5.637027 -0.774496 -1.183369 24 6 0 3.956220 -0.572928 0.480105 25 6 0 -2.977915 3.597058 -0.246084 26 6 0 5.120890 -0.526515 1.254031 27 6 0 4.038274 -0.268050 -0.882539 28 6 0 6.333162 -0.183585 0.688085 29 6 0 5.245829 0.075494 -1.460235 30 6 0 6.401975 0.119885 -0.675899 31 6 0 7.652160 0.472729 -1.265718 32 1 0 -1.515928 -1.984388 1.025797 33 1 0 -0.339404 1.116155 1.146251 34 1 0 -1.705980 0.376730 1.999344 35 1 0 -0.102080 -2.047192 -1.677546 36 1 0 -1.756508 -2.606819 -1.385835 37 1 0 -0.393719 -3.443807 -0.632925 38 1 0 -1.027710 1.259997 -1.300217 39 1 0 -2.679611 0.076291 -2.539473 40 1 0 -5.971671 -1.260264 0.890824 41 1 0 -5.066803 -0.256792 -3.176833 42 1 0 -3.654533 1.967369 2.355627 43 1 0 3.074138 -1.158219 3.220545 44 1 0 -3.100049 4.356493 -1.000017 45 1 0 5.085387 -0.764370 2.307544 46 1 0 3.139032 -0.303950 -1.478831 47 1 0 7.227477 -0.151380 1.293087 48 1 0 5.300231 0.310049 -2.513417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433556 0.000000 3 F 8.724415 4.673594 0.000000 4 O 4.518227 4.240075 6.279847 0.000000 5 N 4.941087 3.370236 6.039759 2.974999 0.000000 6 N 2.557699 5.337801 8.666821 3.075753 4.859648 7 N 5.851988 4.488660 6.283564 2.841003 1.350219 8 N 7.008555 4.512203 5.880198 4.799377 2.183541 9 N 9.328327 12.825404 15.687277 9.476300 11.224987 10 C 3.786429 2.865811 5.650541 1.406505 2.456042 11 C 2.829497 3.118850 6.345016 2.384974 3.809212 12 C 3.543185 2.884120 6.361622 2.398289 1.445178 13 C 4.970134 2.361524 4.124132 2.411467 2.822462 14 C 3.954054 4.139949 6.358162 2.807714 4.993380 15 C 1.743189 4.157722 7.805931 2.976999 4.291003 16 C 5.210343 1.351913 3.580603 3.719902 3.282785 17 C 6.197075 3.606222 3.605042 2.741977 3.624107 18 C 2.533413 6.252165 9.921766 4.310579 5.665616 19 C 6.521205 2.334039 2.340068 4.850459 4.315335 20 C 7.351730 4.101246 2.350015 4.127339 4.583235 21 C 5.785863 3.400080 5.780840 4.212657 1.338818 22 C 1.710243 5.996845 10.106202 5.028931 5.791932 23 C 7.462530 3.583495 1.340296 4.976955 4.846703 24 C 3.971303 7.626671 11.067162 5.110733 6.667403 25 C 6.971846 4.997469 6.157335 4.056982 2.084033 26 C 4.692077 8.702175 12.365382 6.453572 7.744280 27 C 4.963275 8.061911 11.001157 4.868414 6.839277 28 C 6.063137 9.975466 13.460106 7.382273 8.797264 29 C 6.277399 9.420206 12.212823 6.039052 8.009078 30 C 6.748278 10.302348 13.394781 7.207579 8.919388 31 C 8.171021 11.690747 14.647369 8.436560 10.174531 32 H 2.788262 2.391652 6.061379 3.296075 4.032762 33 H 3.236368 3.872147 7.397183 2.524853 2.072510 34 H 3.184857 2.297674 6.429431 3.339645 2.055364 35 H 4.387105 4.973706 6.909531 2.511034 5.181748 36 H 4.820563 3.958805 5.425060 3.093397 5.111904 37 H 3.909431 4.666609 7.042110 3.831608 5.900306 38 H 5.131312 4.526886 6.302202 0.971618 2.522097 39 H 6.390608 4.478994 4.486488 2.329597 3.891823 40 H 6.939268 2.573523 2.603335 5.817727 4.983282 41 H 8.299054 5.180616 2.589143 4.749585 5.407649 42 H 5.648275 2.991855 5.848643 4.864017 2.123768 43 H 2.442404 6.800333 11.063273 6.058189 6.587250 44 H 7.925011 5.990694 6.566252 4.655477 3.121626 45 H 4.420938 8.664472 12.603227 6.927701 7.920844 46 H 4.892844 7.454148 10.083411 3.981005 6.238994 47 H 6.759890 10.823933 14.448722 8.405745 9.670118 48 H 7.098053 9.902933 12.329508 6.221273 8.367844 6 7 8 9 10 6 N 0.000000 7 N 5.204618 0.000000 8 N 7.029295 2.251451 0.000000 9 N 7.589788 10.929811 13.017237 0.000000 10 C 3.206513 2.955252 4.401995 10.345366 0.000000 11 C 2.479903 4.452430 5.824904 10.010621 1.553470 12 C 3.579168 2.420420 3.594077 10.434303 1.543458 13 C 4.636367 3.280799 4.147259 11.761387 1.526421 14 C 2.980841 5.377153 6.881316 10.012641 2.539450 15 C 1.295314 4.924712 6.456568 8.845567 2.526196 16 C 5.505583 4.074075 4.245922 12.878051 2.557919 17 C 5.434307 3.597802 4.517269 12.114587 2.540626 18 C 1.375832 6.065485 7.817623 6.845012 4.390072 19 C 6.827080 4.960102 4.705842 14.160831 3.846155 20 C 6.769092 4.564899 4.953114 13.458426 3.829779 21 C 6.084182 2.197317 1.321159 12.486402 3.520832 22 C 2.309396 6.452817 7.903251 7.752072 4.739286 23 C 7.345304 5.140044 5.021099 14.398212 4.310248 24 C 2.448620 6.839879 8.752361 5.378741 5.506454 25 C 6.510240 1.320293 1.352130 12.080339 4.057654 26 C 3.734683 7.966508 9.785606 4.820146 6.773436 27 C 2.820812 6.752709 8.847794 4.820413 5.596267 28 C 4.865488 8.866556 10.774150 3.501954 7.878159 29 C 4.202281 7.789498 9.926840 3.501660 6.887894 30 C 5.056262 8.790777 10.842760 2.586243 7.931856 31 C 6.448703 9.944472 12.022083 1.159586 9.251722 32 H 3.318629 4.916727 5.905593 10.905241 2.132782 33 H 3.019173 2.715387 4.195968 9.467162 2.150700 34 H 3.978893 3.295434 3.911176 11.036050 2.194125 35 H 2.728377 5.317759 7.084800 9.208617 2.809903 36 H 4.013551 5.452105 6.765660 10.960584 2.750909 37 H 3.219035 6.383895 7.831053 10.050958 3.485432 38 H 3.790810 2.022644 4.123564 9.719073 1.926988 39 H 5.191963 3.546489 4.890366 11.396062 2.708411 40 H 7.568952 5.763615 5.188136 15.011831 4.704351 41 H 7.498668 5.171946 5.591882 13.846734 4.699459 42 H 6.387744 3.221642 2.148695 13.043371 3.915948 43 H 3.348770 7.282145 8.627444 7.722168 5.747027 44 H 7.240187 2.096561 2.144317 12.328379 4.891200 45 H 4.095044 8.302626 9.955742 5.620065 7.044254 46 H 2.439311 6.070777 8.223544 5.636788 4.841450 47 H 5.828650 9.780391 11.619069 3.483948 8.844182 48 H 4.828813 7.990439 10.192920 3.483507 7.232063 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053865 0.000000 15 C 1.500173 2.876677 3.848339 2.482304 0.000000 16 C 3.166210 3.065171 1.390071 3.838190 4.484123 17 C 3.538680 3.648950 1.392209 3.573293 4.871562 18 C 3.660040 4.401528 5.861304 4.259338 2.213818 19 C 4.436958 4.368953 2.443202 4.849399 5.816467 20 C 4.712737 4.803816 2.431764 4.633091 6.126479 21 C 4.793302 2.523224 3.432257 5.994421 5.377191 22 C 3.901907 4.474045 6.137319 4.769764 2.429245 23 C 5.049990 5.066193 2.783843 5.155510 6.497265 24 C 4.920035 5.545508 6.994399 5.290153 3.574139 25 C 5.581893 3.464106 3.998207 6.491668 6.157275 26 C 6.148229 6.642062 8.275876 6.582615 4.716052 27 C 5.194220 5.858383 7.019211 5.293090 4.109438 28 C 7.334993 7.787897 9.378129 7.641129 5.960170 29 C 6.552635 7.128915 8.285231 6.557600 5.491145 30 C 7.512740 8.005018 9.386607 7.634159 6.288138 31 C 8.884453 9.334652 10.684523 8.932036 7.696548 32 H 1.090399 2.801877 2.632335 2.152491 2.108864 33 H 2.847037 1.088493 3.444000 4.169689 2.625813 34 H 2.715828 1.085470 2.893234 4.193722 3.015675 35 H 2.153325 4.161706 3.516794 1.086999 2.720665 36 H 2.163783 4.222156 2.678457 1.088682 3.432408 37 H 2.157582 4.687468 3.994212 1.088447 2.727140 38 H 3.217930 2.428216 2.676498 3.756506 3.736840 39 H 3.718749 3.897132 2.125242 3.561653 4.885984 40 H 5.153797 5.039872 3.415774 5.639967 6.466156 41 H 5.587938 5.716722 3.414003 5.323911 6.974931 42 H 4.944826 2.859055 3.758615 6.230492 5.517232 43 H 4.933332 5.330105 7.130682 5.814601 3.485154 44 H 6.436051 4.443753 4.779770 7.212175 7.011276 45 H 6.334669 6.772656 8.533185 6.911530 4.843302 46 H 4.540588 5.304083 6.188332 4.506073 3.702656 47 H 8.272257 8.666164 10.353225 8.624335 6.853509 48 H 7.012701 7.594237 8.542591 6.864641 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619216 6.743744 0.000000 19 C 1.380356 2.780337 7.973492 0.000000 20 C 2.749484 1.388180 8.081503 2.420999 0.000000 21 C 3.411194 4.181969 6.837484 4.138596 4.803808 22 C 6.632005 7.218706 1.368586 7.986008 8.492540 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888505 7.715626 1.466493 9.231793 9.083901 25 C 4.525962 4.134931 7.348153 5.119650 4.765486 26 C 9.090192 9.062558 2.502832 10.451134 10.430095 27 C 8.093175 7.501535 2.474532 9.380394 8.865628 28 C 10.282687 10.052191 3.768504 11.633543 11.429613 29 C 9.409112 8.664356 3.750663 10.677788 10.015445 30 C 10.430340 9.878535 4.258800 11.741203 11.246258 31 C 11.773289 11.093271 5.685438 13.068102 12.448817 32 H 2.762545 3.831380 4.305308 3.980933 4.797671 33 H 4.117854 4.453413 3.632036 5.440119 5.703948 34 H 2.948166 4.200642 4.652255 4.234415 5.202572 35 H 4.557077 3.782177 4.045585 5.572171 4.940091 36 H 3.380211 2.937133 5.318561 4.155158 3.786874 37 H 4.559452 4.569074 4.300681 5.513000 5.517436 38 H 3.949046 2.841756 4.896188 4.994365 4.150330 39 H 3.343374 1.079620 6.517733 3.859915 2.142392 40 H 2.146494 3.859172 8.638273 1.078888 3.402966 41 H 3.828962 2.159402 8.837535 3.391557 1.079593 42 H 3.353972 4.695491 7.066790 4.018131 5.210596 43 H 7.544368 8.250336 2.210335 8.890065 9.512599 44 H 5.393436 4.647777 8.085988 5.858486 5.159875 45 H 9.205905 9.448173 2.733119 10.573901 10.793911 46 H 7.340223 6.554585 2.660498 8.578729 7.902895 47 H 11.206779 11.074426 4.640827 12.568413 12.452208 48 H 9.752098 8.752578 4.615230 10.962314 10.065349 21 22 23 24 25 21 C 0.000000 22 C 6.794857 0.000000 23 C 4.761400 8.801249 0.000000 24 C 7.897743 2.531738 9.738488 0.000000 25 C 2.087250 7.657521 5.201910 8.123937 0.000000 26 C 8.912044 3.017552 11.033367 1.399133 9.211125 27 C 8.144836 3.765026 9.693216 1.398743 8.035610 28 C 9.995928 4.397304 12.130001 2.417581 10.092674 29 C 9.316010 4.943854 10.919509 2.418359 9.028041 30 C 10.183254 5.202022 12.082839 2.792499 10.012881 31 C 11.438752 6.605202 13.347841 4.219156 11.126526 32 H 4.767297 4.221139 4.829877 5.677535 5.908267 33 H 3.238135 3.781274 6.088227 4.663597 3.880105 34 H 2.642262 4.407050 5.187303 5.938893 4.126775 35 H 6.316351 4.846946 5.700842 4.826874 6.494387 36 H 5.972329 5.788619 4.296141 6.344581 6.424870 37 H 6.863770 4.692650 5.909356 5.329423 7.510092 38 H 3.744353 5.590724 5.039705 5.600777 3.221234 39 H 4.667698 7.183082 3.362910 7.319398 4.212412 40 H 4.590471 8.503286 2.156441 9.960128 5.817965 41 H 5.634738 9.354096 2.137071 9.741051 5.273036 42 H 1.077113 6.822937 4.896182 8.239797 3.143660 43 H 7.510843 1.076284 9.768629 2.937797 8.441417 44 H 3.128142 8.504654 5.726860 8.733893 1.077067 45 H 8.999088 2.718876 11.276380 2.156665 9.516296 46 H 7.569966 4.027602 8.793629 2.139527 7.358978 47 H 10.826013 5.055030 13.115509 3.397024 10.980431 48 H 9.690936 5.882259 11.071083 3.398115 9.190915 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798885 6.118556 8.060096 7.492985 8.367611 33 H 5.703051 5.019569 6.813396 6.250725 7.054004 34 H 6.926579 6.458905 8.164628 7.770913 8.541770 35 H 6.179484 4.576015 7.105039 5.757877 6.928365 36 H 7.654748 6.269183 8.695744 7.498871 8.631325 37 H 6.517830 5.458049 7.591116 6.698837 7.673539 38 H 6.893553 5.307878 7.760135 6.386386 7.542535 39 H 8.694933 6.927769 9.576781 7.998584 9.270923 40 H 11.122734 10.214123 12.353512 11.538806 12.548567 41 H 11.112803 9.389693 12.037531 10.459803 11.744335 42 H 9.189180 8.640723 10.351876 9.866936 10.664741 43 H 2.907821 4.307814 4.240814 5.305468 5.281129 44 H 9.823866 8.506224 10.604124 9.391082 10.408763 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372377 3.318446 0.000000 34 H 9.911844 2.561014 1.772583 0.000000 35 H 8.163813 3.051389 4.246989 4.686941 0.000000 36 H 9.900560 2.502252 4.720189 4.512600 1.770709 37 H 8.970834 2.478027 4.895066 4.821553 1.768282 38 H 8.715568 4.021782 2.545518 3.482429 3.454948 39 H 10.417539 4.279218 4.488035 4.651783 3.449024 40 H 13.901897 4.516217 6.118419 4.701562 6.455067 41 H 12.882414 5.766749 6.551515 6.203974 5.486517 42 H 11.966178 4.685986 3.630047 2.540458 6.708436 43 H 6.613988 5.154433 4.596492 5.166908 5.905077 44 H 11.435219 6.842524 4.767329 5.174757 7.103101 45 H 4.570224 6.834375 5.857758 6.893458 6.666063 46 H 4.584428 5.546682 4.583369 6.002930 3.685537 47 H 2.667837 8.937477 7.673714 8.976880 8.132723 48 H 2.667356 8.015641 6.771149 8.334054 5.953170 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935828 4.793015 0.000000 39 H 3.063018 4.609915 2.380272 0.000000 40 H 4.976343 6.180876 5.966166 4.938723 0.000000 41 H 4.437156 6.202116 4.704956 2.493162 4.286208 42 H 6.206789 6.988933 4.556948 5.337477 4.234666 43 H 6.830251 5.665614 6.565837 8.234529 9.341557 44 H 7.102230 8.264603 3.738048 4.568022 6.585549 45 H 7.990444 6.770993 7.381324 9.192142 11.158474 46 H 5.410930 4.801519 4.454163 5.926732 9.462278 47 H 9.691120 8.522455 8.767287 10.625006 13.251753 48 H 7.718622 7.074514 6.512840 7.983308 11.878995 41 42 43 44 45 41 H 0.000000 42 H 6.127766 0.000000 43 H 10.392976 7.469432 0.000000 44 H 5.467088 4.156406 9.292243 0.000000 45 H 11.550021 9.157014 2.243615 10.206104 0.000000 46 H 8.379806 8.124930 4.776832 7.802251 4.282163 47 H 13.082073 11.137156 4.688181 11.499437 2.448148 48 H 10.403693 10.326766 6.323735 9.446099 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901099 0.0620183 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3312276306 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2914121554 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2797. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3448 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2797. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3101 590. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000650 -0.000003380 -0.000001969 2 9 0.000000363 -0.000003282 -0.000000925 3 9 0.000000181 0.000000052 -0.000000489 4 8 -0.000000152 0.000001188 0.000000689 5 7 -0.000000519 -0.000001495 0.000003331 6 7 0.000000281 0.000000095 -0.000001363 7 7 -0.000000714 -0.000000352 0.000003635 8 7 -0.000000893 -0.000002436 0.000005243 9 7 -0.000000478 0.000004804 0.000000408 10 6 0.000000055 -0.000000232 -0.000000078 11 6 0.000000373 -0.000000613 -0.000001814 12 6 -0.000000168 -0.000001749 0.000001329 13 6 -0.000000047 -0.000000238 -0.000000109 14 6 0.000000606 0.000000993 -0.000003154 15 6 0.000000494 -0.000000949 -0.000001761 16 6 0.000000116 -0.000001805 -0.000000490 17 6 -0.000000093 0.000001429 0.000000161 18 6 0.000000181 -0.000000753 -0.000001509 19 6 0.000000515 -0.000001655 -0.000000551 20 6 -0.000000125 0.000001535 -0.000000002 21 6 -0.000000838 -0.000002864 0.000003501 22 6 0.000000540 -0.000002372 -0.000001565 23 6 -0.000000094 -0.000000039 -0.000000515 24 6 0.000000307 0.000000499 -0.000000959 25 6 -0.000001099 -0.000000334 0.000005352 26 6 0.000000133 -0.000000241 -0.000000945 27 6 -0.000000013 0.000002301 -0.000000673 28 6 0.000000092 0.000000842 -0.000000362 29 6 -0.000000449 0.000003380 -0.000000348 30 6 -0.000000287 0.000002732 -0.000000337 31 6 0.000000115 0.000003846 -0.000000079 32 1 0.000000644 -0.000001777 -0.000002427 33 1 -0.000000234 -0.000001621 0.000001676 34 1 0.000000051 -0.000003125 0.000000740 35 1 0.000000411 0.000002191 -0.000002578 36 1 0.000000611 0.000001356 -0.000003162 37 1 0.000000879 0.000000743 -0.000004412 38 1 -0.000000542 0.000001472 0.000001918 39 1 -0.000000275 0.000002628 0.000000475 40 1 0.000000368 -0.000002892 -0.000001042 41 1 -0.000000238 0.000002795 0.000000208 42 1 -0.000000288 -0.000004115 0.000002974 43 1 0.000000601 -0.000003417 -0.000001660 44 1 -0.000001313 0.000000440 0.000006170 45 1 0.000000410 -0.000001588 -0.000001373 46 1 -0.000000009 0.000002821 -0.000000523 47 1 0.000000191 0.000000363 -0.000000684 48 1 -0.000000301 0.000004816 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006170 RMS 0.000001818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000330 RMS 0.000000074 Search for a local minimum. Step number 249 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 249 DE= 2.41D-11 DEPred=-1.18D-11 R=-2.04D+00 Trust test=-2.04D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-9.82814270D-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: 0.29419 0.70581 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002372 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 -0.00000 0.00000 3.29415 R2 3.23189 0.00000 -0.00000 0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 -0.00000 0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 -0.00000 0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 -0.00000 0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 -0.00000 0.00000 1.83609 R7 2.55154 0.00000 -0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 0.00000 -0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 -0.00000 0.00000 -0.00000 0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 -0.00000 0.00000 -0.00000 2.49663 R14 2.55516 0.00000 0.00000 -0.00000 0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 0.00000 2.19130 R16 2.93563 -0.00000 0.00000 -0.00000 0.00000 2.93563 R17 2.91671 0.00000 0.00000 -0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 -0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 -0.00000 -0.00000 0.00000 -0.00000 2.06056 R22 2.05695 0.00000 -0.00000 0.00000 -0.00000 2.05695 R23 2.05124 -0.00000 -0.00000 0.00000 -0.00000 2.05124 R24 2.62685 0.00000 0.00000 -0.00000 0.00000 2.62685 R25 2.63089 0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 -0.00000 -0.00000 0.00000 -0.00000 2.05413 R27 2.05731 -0.00000 -0.00000 0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 -0.00000 0.00000 -0.00000 2.60849 R30 2.62328 0.00000 0.00000 -0.00000 0.00000 2.62328 R31 2.04019 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.091104D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563773 2.599344 2 9 0 -3.557639 -0.956628 1.729429 3 9 0 -6.923133 -0.957273 -1.513398 4 8 0 -0.782906 0.324094 -1.209763 5 7 0 -2.191446 1.985873 0.816349 6 7 0 1.565467 -1.040962 0.233163 7 7 0 -1.983732 2.729473 -0.291354 8 7 0 -3.807504 3.454269 0.812076 9 7 0 8.668241 0.759148 -1.745502 10 6 0 -1.504159 -0.181152 -0.113052 11 6 0 -0.862871 -1.542495 0.272650 12 6 0 -1.381600 0.814052 1.060324 13 6 0 -2.968663 -0.393862 -0.487144 14 6 0 -0.774668 -2.470207 -0.935777 15 6 0 0.493709 -1.360425 0.886704 16 6 0 -3.929640 -0.773784 0.442630 17 6 0 -3.407239 -0.212302 -1.795935 18 6 0 2.658687 -0.932241 1.061394 19 6 0 -5.260512 -0.969857 0.133251 20 6 0 -4.733916 -0.398495 -2.159668 21 6 0 -3.287265 2.421187 1.450474 22 6 0 2.399401 -1.179312 2.382286 23 6 0 -5.637028 -0.774494 -1.183371 24 6 0 3.956222 -0.572928 0.480101 25 6 0 -2.977923 3.597059 -0.246065 26 6 0 5.120884 -0.526474 1.254039 27 6 0 4.038287 -0.268094 -0.882552 28 6 0 6.333157 -0.183549 0.688094 29 6 0 5.245844 0.075444 -1.460247 30 6 0 6.401981 0.119874 -0.675900 31 6 0 7.652169 0.472713 -1.265719 32 1 0 -1.515926 -1.984390 1.025788 33 1 0 -0.339407 1.116155 1.146258 34 1 0 -1.705983 0.376723 1.999347 35 1 0 -0.102077 -2.047179 -1.677555 36 1 0 -1.756505 -2.606808 -1.385848 37 1 0 -0.393717 -3.443800 -0.632941 38 1 0 -1.027713 1.260006 -1.300210 39 1 0 -2.679614 0.076308 -2.539471 40 1 0 -5.971671 -1.260275 0.890819 41 1 0 -5.066805 -0.256776 -3.176832 42 1 0 -3.654540 1.967355 2.355636 43 1 0 3.074137 -1.158217 3.220542 44 1 0 -3.100059 4.356498 -0.999995 45 1 0 5.085372 -0.764290 2.307560 46 1 0 3.139052 -0.304025 -1.478852 47 1 0 7.227466 -0.151313 1.293105 48 1 0 5.300254 0.309964 -2.513436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433553 0.000000 3 F 8.724414 4.673594 0.000000 4 O 4.518224 4.240076 6.279848 0.000000 5 N 4.941080 3.370238 6.039759 2.975000 0.000000 6 N 2.557699 5.337803 8.666823 3.075756 4.859654 7 N 5.851981 4.488662 6.283564 2.841004 1.350219 8 N 7.008548 4.512204 5.880194 4.799377 2.183541 9 N 9.328327 12.825411 15.687285 9.476311 11.225005 10 C 3.786426 2.865812 5.650541 1.406505 2.456043 11 C 2.829497 3.118849 6.345016 2.384973 3.809213 12 C 3.543179 2.884121 6.361622 2.398289 1.445177 13 C 4.970131 2.361524 4.124132 2.411467 2.822463 14 C 3.954057 4.139948 6.358163 2.807713 4.993380 15 C 1.743189 4.157722 7.805931 2.976999 4.291004 16 C 5.210341 1.351913 3.580603 3.719902 3.282786 17 C 6.197073 3.606222 3.605042 2.741977 3.624107 18 C 2.533414 6.252165 9.921767 4.310579 5.665618 19 C 6.521203 2.334039 2.340068 4.850459 4.315336 20 C 7.351729 4.101246 2.350015 4.127340 4.583235 21 C 5.785857 3.400081 5.780836 4.212657 1.338818 22 C 1.710243 5.996843 10.106201 5.028928 5.791928 23 C 7.462529 3.583495 1.340296 4.976956 4.846703 24 C 3.971303 7.626673 11.067165 5.110736 6.667410 25 C 6.971840 4.997470 6.157333 4.056983 2.084033 26 C 4.692076 8.702171 12.365380 6.453566 7.744264 27 C 4.963276 8.061923 11.001167 4.868435 6.839313 28 C 6.063136 9.975464 13.460106 7.382271 8.797256 29 C 6.277401 9.420218 12.212834 6.039072 8.009114 30 C 6.748278 10.302353 13.394787 7.207587 8.919403 31 C 8.171021 11.690753 14.647377 8.436570 10.174548 32 H 2.788263 2.391651 6.061379 3.296074 4.032763 33 H 3.236361 3.872148 7.397184 2.524854 2.072510 34 H 3.184850 2.297675 6.429431 3.339645 2.055364 35 H 4.387105 4.973706 6.909534 2.511035 5.181750 36 H 4.820566 3.958804 5.425060 3.093394 5.111903 37 H 3.909437 4.666607 7.042108 3.831607 5.900306 38 H 5.131307 4.526887 6.302203 0.971618 2.522098 39 H 6.390606 4.478994 4.486488 2.329597 3.891821 40 H 6.939267 2.573523 2.603335 5.817727 4.983284 41 H 8.299053 5.180616 2.589144 4.749586 5.407648 42 H 5.648268 2.991855 5.848639 4.864017 2.123768 43 H 2.442403 6.800331 11.063271 6.058187 6.587246 44 H 7.925004 5.990696 6.566250 4.655478 3.121625 45 H 4.420936 8.664460 12.603221 6.927686 7.920808 46 H 4.892847 7.454168 10.083426 3.981042 6.239053 47 H 6.759888 10.823927 14.448719 8.405737 9.670097 48 H 7.098054 9.902950 12.329524 6.221302 8.367898 6 7 8 9 10 6 N 0.000000 7 N 5.204624 0.000000 8 N 7.029301 2.251451 0.000000 9 N 7.589789 10.929833 13.017262 0.000000 10 C 3.206516 2.955253 4.401994 10.345374 0.000000 11 C 2.479903 4.452430 5.824904 10.010623 1.553470 12 C 3.579173 2.420420 3.594076 10.434317 1.543458 13 C 4.636369 3.280799 4.147257 11.761396 1.526422 14 C 2.980838 5.377154 6.881315 10.012638 2.539450 15 C 1.295314 4.924712 6.456569 8.845568 2.526196 16 C 5.505585 4.074076 4.245921 12.878059 2.557919 17 C 5.434310 3.597801 4.517264 12.114597 2.540626 18 C 1.375832 6.065487 7.817626 6.845012 4.390073 19 C 6.827081 4.960103 4.705840 14.160838 3.846155 20 C 6.769094 4.564898 4.953109 13.458435 3.829779 21 C 6.084187 2.197318 1.321159 12.486423 3.520831 22 C 2.309396 6.452813 7.903247 7.752071 4.739284 23 C 7.345306 5.140044 5.021095 14.398221 4.310249 24 C 2.448620 6.839886 8.752370 5.378741 5.506458 25 C 6.510245 1.320293 1.352130 12.080364 4.057654 26 C 3.734684 7.966491 9.785590 4.820146 6.773431 27 C 2.820812 6.752750 8.847836 4.820413 5.596284 28 C 4.865489 8.866547 10.774141 3.501954 7.878157 29 C 4.202281 7.789540 9.926884 3.501660 6.887910 30 C 5.056263 8.790794 10.842779 2.586243 7.931864 31 C 6.448705 9.944493 12.022106 1.159586 9.251731 32 H 3.318629 4.916727 5.905592 10.905242 2.132782 33 H 3.019179 2.715387 4.195969 9.467178 2.150701 34 H 3.978897 3.295434 3.911176 11.036062 2.194125 35 H 2.728373 5.317761 7.084800 9.208613 2.809904 36 H 4.013549 5.452104 6.765657 10.960581 2.750908 37 H 3.219033 6.383895 7.831052 10.050952 3.485432 38 H 3.790814 2.022645 4.123564 9.719087 1.926988 39 H 5.191966 3.546487 4.890360 11.396072 2.708411 40 H 7.568954 5.763617 5.188135 15.011837 4.704352 41 H 7.498670 5.171945 5.591876 13.846743 4.699460 42 H 6.387749 3.221642 2.148695 13.043390 3.915947 43 H 3.348770 7.282141 8.627440 7.722167 5.747025 44 H 7.240192 2.096561 2.144317 12.328406 4.891199 45 H 4.095046 8.302588 9.955701 5.620064 7.044241 46 H 2.439311 6.070846 8.223610 5.636787 4.841478 47 H 5.828652 9.780368 11.619044 3.483949 8.844175 48 H 4.828814 7.990502 10.192985 3.483507 7.232087 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053865 0.000000 15 C 1.500173 2.876678 3.848340 2.482304 0.000000 16 C 3.166209 3.065172 1.390071 3.838189 4.484123 17 C 3.538681 3.648949 1.392209 3.573295 4.871563 18 C 3.660041 4.401530 5.861305 4.259338 2.213818 19 C 4.436958 4.368954 2.443201 4.849398 5.816467 20 C 4.712738 4.803816 2.431764 4.633092 6.126479 21 C 4.793301 2.523224 3.432255 5.994420 5.377191 22 C 3.901907 4.474042 6.137318 4.769765 2.429245 23 C 5.049990 5.066193 2.783843 5.155510 6.497265 24 C 4.920036 5.545513 6.994402 5.290151 3.574140 25 C 5.581893 3.464106 3.998206 6.491667 6.157275 26 C 6.148230 6.642050 8.275873 6.582622 4.716053 27 C 5.194221 5.858411 7.019225 5.293078 4.109439 28 C 7.334995 7.787891 9.378128 7.641135 5.960171 29 C 6.552637 7.128943 8.285246 6.557589 5.491146 30 C 7.512742 8.005029 9.386614 7.634157 6.288139 31 C 8.884455 9.334665 10.684531 8.932034 7.696549 32 H 1.090399 2.801877 2.632335 2.152491 2.108864 33 H 2.847038 1.088493 3.444000 4.169689 2.625813 34 H 2.715828 1.085470 2.893234 4.193722 3.015676 35 H 2.153325 4.161707 3.516796 1.086999 2.720664 36 H 2.163783 4.222155 2.678456 1.088682 3.432408 37 H 2.157582 4.687469 3.994211 1.088447 2.727141 38 H 3.217930 2.428216 2.676498 3.756505 3.736840 39 H 3.718750 3.897131 2.125242 3.561656 4.885985 40 H 5.153797 5.039873 3.415774 5.639966 6.466156 41 H 5.587939 5.716722 3.414003 5.323913 6.974932 42 H 4.944825 2.859055 3.758613 6.230490 5.517232 43 H 4.933332 5.330101 7.130680 5.814602 3.485154 44 H 6.436051 4.443752 4.779769 7.212174 7.011276 45 H 6.334671 6.772628 8.533175 6.911546 4.843303 46 H 4.540589 5.304131 6.188355 4.506049 3.702657 47 H 8.272259 8.666149 10.353220 8.624345 6.853510 48 H 7.012702 7.594277 8.542612 6.864623 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619216 6.743745 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081504 2.420999 0.000000 21 C 3.411193 4.181965 6.837486 4.138594 4.803804 22 C 6.632003 7.218705 1.368586 7.986006 8.492540 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888508 7.715630 1.466494 9.231796 9.083904 25 C 4.525962 4.134929 7.348155 5.119650 4.765484 26 C 9.090188 9.062555 2.502832 10.451131 10.430093 27 C 8.093187 7.501549 2.474532 9.380405 8.865640 28 C 10.282686 10.052191 3.768504 11.633542 11.429613 29 C 9.409124 8.664370 3.750664 10.677800 10.015458 30 C 10.430346 9.878543 4.258801 11.741209 11.246265 31 C 11.773296 11.093280 5.685438 13.068109 12.448825 32 H 2.762544 3.831381 4.305309 3.980933 4.797672 33 H 4.117855 4.453413 3.632038 5.440120 5.703948 34 H 2.948166 4.200641 4.652256 4.234415 5.202572 35 H 4.557078 3.782180 4.045583 5.572172 4.940094 36 H 3.380210 2.937133 5.318561 4.155157 3.786874 37 H 4.559450 4.569075 4.300682 5.512997 5.517436 38 H 3.949047 2.841756 4.896189 4.994366 4.150330 39 H 3.343374 1.079620 6.517734 3.859914 2.142392 40 H 2.146494 3.859172 8.638274 1.078888 3.402966 41 H 3.828962 2.159402 8.837536 3.391557 1.079593 42 H 3.353970 4.695488 7.066793 4.018128 5.210592 43 H 7.544367 8.250335 2.210335 8.890063 9.512598 44 H 5.393437 4.647774 8.085990 5.858486 5.159872 45 H 9.205895 9.448164 2.733119 10.573893 10.793904 46 H 7.340243 6.554607 2.660499 8.578746 7.902914 47 H 11.206774 11.074422 4.640827 12.568408 12.452205 48 H 9.752116 8.752600 4.615231 10.962330 10.065368 21 22 23 24 25 21 C 0.000000 22 C 6.794854 0.000000 23 C 4.761397 8.801248 0.000000 24 C 7.897750 2.531738 9.738491 0.000000 25 C 2.087250 7.657517 5.201908 8.123945 0.000000 26 C 8.912029 3.017550 11.033365 1.399133 9.211108 27 C 8.144873 3.765027 9.693227 1.398743 8.035654 28 C 9.995919 4.397303 12.130001 2.417581 10.092664 29 C 9.316048 4.943855 10.919521 2.418359 9.028087 30 C 10.183271 5.202022 12.082845 2.792499 10.012900 31 C 11.438771 6.605202 13.347848 4.219156 11.126549 32 H 4.767296 4.221140 4.829877 5.677535 5.908267 33 H 3.238136 3.781270 6.088227 4.663603 3.880105 34 H 2.642262 4.407047 5.187303 5.938898 4.126775 35 H 6.316351 4.846946 5.700845 4.826871 6.494388 36 H 5.972326 5.788621 4.296141 6.344579 6.424868 37 H 6.863768 4.692654 5.909355 5.329422 7.510092 38 H 3.744353 5.590721 5.039705 5.600782 3.221235 39 H 4.667693 7.183082 3.362910 7.319402 4.212408 40 H 4.590470 8.503286 2.156440 9.960130 5.817966 41 H 5.634733 9.354095 2.137071 9.741054 5.273032 42 H 1.077113 6.822934 4.896178 8.239804 3.143660 43 H 7.510840 1.076284 9.768628 2.937797 8.441412 44 H 3.128142 8.504650 5.726858 8.733901 1.077067 45 H 8.999051 2.718873 11.276372 2.156665 9.516255 46 H 7.570025 4.027604 8.793646 2.139527 7.359049 47 H 10.825992 5.055028 13.115506 3.397024 10.980406 48 H 9.690993 5.882260 11.071100 3.398115 9.190984 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798887 6.118555 8.060098 7.492984 8.367612 33 H 5.703036 5.019604 6.813388 6.250758 7.054017 34 H 6.926569 6.458929 8.164623 7.770936 8.541779 35 H 6.179490 4.576001 7.105044 5.757864 6.928362 36 H 7.654754 6.269171 8.695749 7.498860 8.631322 37 H 6.517845 5.458028 7.591127 6.698818 7.673534 38 H 6.893543 5.307908 7.760130 6.386416 7.542547 39 H 8.694931 6.927784 9.576782 7.998600 9.270931 40 H 11.122731 10.214133 12.353511 11.538816 12.548573 41 H 11.112801 9.389705 12.037531 10.459816 11.744343 42 H 9.189165 8.640757 10.351868 9.866971 10.664755 43 H 2.907818 4.307816 4.240811 5.305469 5.281128 44 H 9.823847 8.506270 10.604114 9.391131 10.408784 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372392 3.318447 0.000000 34 H 9.911855 2.561014 1.772582 0.000000 35 H 8.163810 3.051389 4.246990 4.686942 0.000000 36 H 9.900557 2.502253 4.720188 4.512600 1.770709 37 H 8.970828 2.478026 4.895067 4.821553 1.768282 38 H 8.715582 4.021781 2.545518 3.482430 3.454948 39 H 10.417549 4.279219 4.488034 4.651782 3.449028 40 H 13.901903 4.516217 6.118420 4.701563 6.455068 41 H 12.882423 5.766750 6.551515 6.203973 5.486521 42 H 11.966195 4.685985 3.630047 2.540458 6.708436 43 H 6.613988 5.154434 4.596488 5.166904 5.905077 44 H 11.435244 6.842523 4.767329 5.174757 7.103102 45 H 4.570224 6.834378 5.857724 6.893432 6.666076 46 H 4.584428 5.546680 4.583426 6.002970 3.685509 47 H 2.667837 8.937479 7.673696 8.976865 8.132731 48 H 2.667356 8.015640 6.771195 8.334088 5.953150 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935825 4.793014 0.000000 39 H 3.063019 4.609917 2.380271 0.000000 40 H 4.976342 6.180873 5.966167 4.938723 0.000000 41 H 4.437157 6.202117 4.704956 2.493162 4.286208 42 H 6.206787 6.988931 4.556948 5.337472 4.234664 43 H 6.830252 5.665618 6.565833 8.234528 9.341556 44 H 7.102228 8.264602 3.738048 4.568017 6.585550 45 H 7.990458 6.771022 7.381300 9.192134 11.158466 46 H 5.410909 4.801479 4.454215 5.926756 9.462294 47 H 9.691129 8.522474 8.767273 10.625003 13.251749 48 H 7.718605 7.074483 6.512884 7.983331 11.879011 41 42 43 44 45 41 H 0.000000 42 H 6.127761 0.000000 43 H 10.392975 7.469428 0.000000 44 H 5.467084 4.156406 9.292239 0.000000 45 H 11.550015 9.156979 2.243609 10.206061 0.000000 46 H 8.379824 8.124983 4.776835 7.802325 4.282164 47 H 13.082070 11.137135 4.688178 11.499410 2.448148 48 H 10.403711 10.326817 6.323737 9.446174 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901103 0.0620181 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3308939467 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2910784720 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2589 2161. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1457 486. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000672 -0.000003250 -0.000002038 2 9 0.000000412 -0.000003324 -0.000000778 3 9 0.000000117 0.000000047 -0.000000526 4 8 -0.000000240 0.000001384 0.000000638 5 7 -0.000000391 -0.000001667 0.000002782 6 7 0.000000318 0.000000153 -0.000001437 7 7 -0.000000931 -0.000000180 0.000004040 8 7 -0.000001007 -0.000002049 0.000005000 9 7 -0.000000389 0.000004778 0.000000374 10 6 0.000000017 -0.000000269 0.000000035 11 6 0.000000450 -0.000000604 -0.000001856 12 6 -0.000000190 -0.000001792 0.000001350 13 6 0.000000085 -0.000000196 -0.000000163 14 6 0.000000588 0.000001020 -0.000003092 15 6 0.000000342 -0.000001079 -0.000001671 16 6 0.000000227 -0.000001709 -0.000000574 17 6 -0.000000154 0.000001415 0.000000137 18 6 0.000000415 -0.000000683 -0.000001256 19 6 0.000000204 -0.000001678 -0.000000721 20 6 -0.000000109 0.000001519 0.000000049 21 6 -0.000000580 -0.000002934 0.000003718 22 6 0.000000505 -0.000002482 -0.000001703 23 6 0.000000117 -0.000000019 -0.000000421 24 6 0.000000156 0.000000462 -0.000000950 25 6 -0.000000952 -0.000000622 0.000005180 26 6 0.000000226 -0.000000226 -0.000001063 27 6 -0.000000047 0.000002310 -0.000000543 28 6 0.000000080 0.000000859 -0.000000674 29 6 -0.000000169 0.000003449 -0.000000261 30 6 -0.000000115 0.000002699 -0.000000215 31 6 -0.000000274 0.000003851 0.000000072 32 1 0.000000626 -0.000001805 -0.000002375 33 1 -0.000000254 -0.000001635 0.000001648 34 1 0.000000044 -0.000003156 0.000000792 35 1 0.000000406 0.000002198 -0.000002589 36 1 0.000000587 0.000001341 -0.000003185 37 1 0.000000895 0.000000720 -0.000004418 38 1 -0.000000493 0.000001433 0.000001900 39 1 -0.000000277 0.000002609 0.000000476 40 1 0.000000411 -0.000002884 -0.000001013 41 1 -0.000000231 0.000002784 0.000000245 42 1 -0.000000405 -0.000004200 0.000003133 43 1 0.000000569 -0.000003423 -0.000001698 44 1 -0.000001364 0.000000452 0.000006210 45 1 0.000000398 -0.000001654 -0.000001342 46 1 -0.000000081 0.000002870 -0.000000565 47 1 0.000000124 0.000000305 -0.000000723 48 1 -0.000000337 0.000004862 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006210 RMS 0.000001818 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 0.000000028 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 250 DE= 1.46D-11 DEPred=-3.09D-11 R=-4.71D-01 Trust test=-4.71D-01 RLast= 7.45D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-1.45467697D-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: 0.69681 0.30319 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000676 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 -0.00000 0.00000 0.00000 3.29415 R2 3.23189 -0.00000 0.00000 -0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 -0.00000 0.00000 -0.00000 0.00000 2.53279 R5 2.65791 -0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 -0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 0.00000 2.73099 R9 2.53000 0.00000 -0.00000 0.00000 0.00000 2.53000 R10 2.44779 0.00000 -0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 -0.00000 0.00000 -0.00000 2.59995 R12 2.49499 -0.00000 -0.00000 -0.00000 -0.00000 2.49499 R13 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-0.00000 -0.00000 -0.00000 -0.00000 3.13968 D98 -0.00090 -0.00000 -0.00000 0.00000 -0.00000 -0.00090 D99 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00204 D100 3.14057 -0.00000 -0.00000 0.00000 -0.00000 3.14057 D101 -3.13968 -0.00000 0.00000 -0.00000 0.00000 -3.13968 D102 0.00713 0.00000 0.00000 0.00000 0.00000 0.00713 D103 0.00222 -0.00000 0.00000 0.00000 0.00000 0.00222 D104 -3.13416 0.00000 0.00000 0.00000 0.00000 -3.13416 D105 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D106 0.00050 0.00000 -0.00000 0.00000 -0.00000 0.00050 D107 -0.00138 -0.00000 -0.00000 -0.00000 -0.00000 -0.00138 D108 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D109 -0.00166 0.00000 -0.00000 0.00000 -0.00000 -0.00166 D110 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D111 3.13478 0.00000 -0.00000 -0.00000 -0.00000 3.13478 D112 -0.00398 -0.00000 -0.00000 -0.00000 -0.00000 -0.00398 D113 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D114 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D115 3.13999 -0.00000 -0.00000 0.00000 0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13903 -0.00000 -0.00000 -0.00000 -0.00000 3.13903 D120 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 -0.00000 0.00000 0.00057 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 -0.00000 -0.00000 -0.00000 -0.00141 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=-3.825773D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563771 2.599347 2 9 0 -3.557639 -0.956626 1.729430 3 9 0 -6.923132 -0.957275 -1.513399 4 8 0 -0.782905 0.324093 -1.209762 5 7 0 -2.191446 1.985873 0.816347 6 7 0 1.565467 -1.040962 0.233165 7 7 0 -1.983730 2.729472 -0.291356 8 7 0 -3.807505 3.454270 0.812070 9 7 0 8.668239 0.759150 -1.745504 10 6 0 -1.504158 -0.181152 -0.113051 11 6 0 -0.862871 -1.542495 0.272652 12 6 0 -1.381600 0.814053 1.060324 13 6 0 -2.968662 -0.393863 -0.487144 14 6 0 -0.774668 -2.470208 -0.935773 15 6 0 0.493709 -1.360424 0.886706 16 6 0 -3.929640 -0.773784 0.442630 17 6 0 -3.407237 -0.212304 -1.795935 18 6 0 2.658687 -0.932241 1.061395 19 6 0 -5.260512 -0.969857 0.133251 20 6 0 -4.733914 -0.398497 -2.159669 21 6 0 -3.287266 2.421188 1.450471 22 6 0 2.399401 -1.179311 2.382287 23 6 0 -5.637027 -0.774495 -1.183372 24 6 0 3.956222 -0.572928 0.480102 25 6 0 -2.977922 3.597058 -0.246070 26 6 0 5.120886 -0.526487 1.254036 27 6 0 4.038283 -0.268082 -0.882548 28 6 0 6.333159 -0.183561 0.688090 29 6 0 5.245839 0.075458 -1.460244 30 6 0 6.401980 0.119875 -0.675901 31 6 0 7.652167 0.472715 -1.265720 32 1 0 -1.515926 -1.984389 1.025791 33 1 0 -0.339407 1.116156 1.146259 34 1 0 -1.705984 0.376725 1.999347 35 1 0 -0.102076 -2.047182 -1.677551 36 1 0 -1.756505 -2.606810 -1.385844 37 1 0 -0.393717 -3.443801 -0.632936 38 1 0 -1.027711 1.260005 -1.300210 39 1 0 -2.679612 0.076305 -2.539471 40 1 0 -5.971671 -1.260274 0.890819 41 1 0 -5.066803 -0.256779 -3.176833 42 1 0 -3.654542 1.967357 2.355633 43 1 0 3.074138 -1.158214 3.220543 44 1 0 -3.100057 4.356496 -1.000000 45 1 0 5.085377 -0.764314 2.307555 46 1 0 3.139046 -0.304004 -1.478846 47 1 0 7.227470 -0.151334 1.293098 48 1 0 5.300248 0.309987 -2.513431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433554 0.000000 3 F 8.724415 4.673594 0.000000 4 O 4.518223 4.240076 6.279848 0.000000 5 N 4.941081 3.370238 6.039759 2.975000 0.000000 6 N 2.557699 5.337803 8.666822 3.075754 4.859653 7 N 5.851982 4.488662 6.283565 2.841004 1.350219 8 N 7.008550 4.512203 5.880193 4.799377 2.183541 9 N 9.328327 12.825410 15.687282 9.476308 11.225003 10 C 3.786427 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118849 6.345016 2.384973 3.809213 12 C 3.543180 2.884121 6.361622 2.398289 1.445177 13 C 4.970132 2.361524 4.124132 2.411467 2.822463 14 C 3.954057 4.139947 6.358162 2.807714 4.993380 15 C 1.743190 4.157722 7.805931 2.976998 4.291004 16 C 5.210342 1.351913 3.580603 3.719902 3.282787 17 C 6.197074 3.606222 3.605042 2.741977 3.624107 18 C 2.533414 6.252166 9.921767 4.310579 5.665619 19 C 6.521204 2.334039 2.340068 4.850459 4.315336 20 C 7.351729 4.101246 2.350015 4.127340 4.583235 21 C 5.785858 3.400081 5.780836 4.212656 1.338818 22 C 1.710243 5.996845 10.106201 5.028928 5.791929 23 C 7.462530 3.583495 1.340296 4.976956 4.846704 24 C 3.971303 7.626674 11.067164 5.110735 6.667410 25 C 6.971840 4.997471 6.157334 4.056983 2.084033 26 C 4.692076 8.702173 12.365381 6.453568 7.744271 27 C 4.963276 8.061921 11.001163 4.868429 6.839305 28 C 6.063137 9.975466 13.460106 7.382271 8.797261 29 C 6.277400 9.420215 12.212831 6.039066 8.009106 30 C 6.748278 10.302353 13.394785 7.207585 8.919401 31 C 8.171021 11.690753 14.647374 8.436567 10.174546 32 H 2.788263 2.391651 6.061380 3.296074 4.032763 33 H 3.236361 3.872148 7.397184 2.524854 2.072510 34 H 3.184852 2.297675 6.429431 3.339645 2.055364 35 H 4.387105 4.973705 6.909533 2.511035 5.181750 36 H 4.820566 3.958803 5.425059 3.093395 5.111903 37 H 3.909436 4.666606 7.042108 3.831607 5.900306 38 H 5.131307 4.526887 6.302203 0.971618 2.522098 39 H 6.390606 4.478994 4.486488 2.329597 3.891821 40 H 6.939268 2.573523 2.603335 5.817727 4.983284 41 H 8.299053 5.180616 2.589144 4.749586 5.407648 42 H 5.648270 2.991855 5.848638 4.864016 2.123768 43 H 2.442404 6.800333 11.063272 6.058186 6.587247 44 H 7.925005 5.990696 6.566250 4.655478 3.121625 45 H 4.420937 8.664465 12.603223 6.927690 7.920820 46 H 4.892846 7.454163 10.083421 3.981031 6.239038 47 H 6.759889 10.823930 14.448720 8.405739 9.670105 48 H 7.098054 9.902946 12.329519 6.221294 8.367885 6 7 8 9 10 6 N 0.000000 7 N 5.204623 0.000000 8 N 7.029300 2.251451 0.000000 9 N 7.589789 10.929829 13.017259 0.000000 10 C 3.206515 2.955253 4.401993 10.345373 0.000000 11 C 2.479903 4.452431 5.824903 10.010623 1.553470 12 C 3.579173 2.420420 3.594076 10.434316 1.543458 13 C 4.636369 3.280800 4.147256 11.761393 1.526422 14 C 2.980838 5.377154 6.881315 10.012638 2.539450 15 C 1.295314 4.924712 6.456569 8.845568 2.526196 16 C 5.505584 4.074077 4.245920 12.878057 2.557919 17 C 5.434309 3.597802 4.517263 12.114594 2.540626 18 C 1.375832 6.065486 7.817626 6.845012 4.390073 19 C 6.827081 4.960104 4.705839 14.160836 3.846155 20 C 6.769094 4.564899 4.953108 13.458432 3.829779 21 C 6.084187 2.197318 1.321159 12.486421 3.520831 22 C 2.309396 6.452813 7.903248 7.752072 4.739284 23 C 7.345305 5.140044 5.021095 14.398218 4.310249 24 C 2.448620 6.839885 8.752370 5.378741 5.506457 25 C 6.510245 1.320293 1.352130 12.080360 4.057653 26 C 3.734684 7.966497 9.785597 4.820146 6.773433 27 C 2.820812 6.752739 8.847826 4.820413 5.596280 28 C 4.865489 8.866551 10.774147 3.501954 7.878159 29 C 4.202281 7.789530 9.926874 3.501660 6.887906 30 C 5.056263 8.790791 10.842777 2.586243 7.931862 31 C 6.448705 9.944489 12.022103 1.159586 9.251729 32 H 3.318629 4.916727 5.905592 10.905242 2.132783 33 H 3.019179 2.715387 4.195969 9.467177 2.150700 34 H 3.978898 3.295434 3.911176 11.036061 2.194125 35 H 2.728373 5.317761 7.084799 9.208612 2.809904 36 H 4.013549 5.452104 6.765656 10.960580 2.750908 37 H 3.219033 6.383895 7.831051 10.050952 3.485432 38 H 3.790813 2.022645 4.123564 9.719084 1.926988 39 H 5.191965 3.546487 4.890360 11.396069 2.708411 40 H 7.568954 5.763618 5.188135 15.011836 4.704352 41 H 7.498669 5.171945 5.591875 13.846739 4.699460 42 H 6.387749 3.221642 2.148695 13.043389 3.915946 43 H 3.348770 7.282140 8.627441 7.722168 5.747025 44 H 7.240191 2.096561 2.144317 12.328401 4.891199 45 H 4.095045 8.302600 9.955716 5.620065 7.044245 46 H 2.439311 6.070827 8.223593 5.636788 4.841470 47 H 5.828651 9.780376 11.619055 3.483949 8.844178 48 H 4.828814 7.990486 10.192969 3.483507 7.232080 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053865 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166209 3.065172 1.390071 3.838189 4.484123 17 C 3.538681 3.648949 1.392209 3.573294 4.871563 18 C 3.660040 4.401530 5.861305 4.259337 2.213818 19 C 4.436958 4.368954 2.443201 4.849398 5.816467 20 C 4.712738 4.803816 2.431764 4.633092 6.126479 21 C 4.793301 2.523224 3.432254 5.994419 5.377192 22 C 3.901907 4.474043 6.137318 4.769765 2.429245 23 C 5.049990 5.066193 2.783843 5.155510 6.497265 24 C 4.920035 5.545513 6.994401 5.290151 3.574140 25 C 5.581893 3.464106 3.998206 6.491667 6.157275 26 C 6.148230 6.642055 8.275874 6.582619 4.716053 27 C 5.194221 5.858405 7.019221 5.293080 4.109439 28 C 7.334994 7.787895 9.378128 7.641132 5.960171 29 C 6.552636 7.128937 8.285242 6.557591 5.491146 30 C 7.512741 8.005028 9.386612 7.634156 6.288139 31 C 8.884454 9.334664 10.684529 8.932033 7.696549 32 H 1.090399 2.801877 2.632335 2.152491 2.108864 33 H 2.847038 1.088493 3.444000 4.169690 2.625813 34 H 2.715828 1.085470 2.893234 4.193723 3.015676 35 H 2.153325 4.161707 3.516795 1.086999 2.720664 36 H 2.163783 4.222155 2.678455 1.088682 3.432408 37 H 2.157582 4.687469 3.994211 1.088447 2.727141 38 H 3.217930 2.428216 2.676499 3.756505 3.736839 39 H 3.718750 3.897131 2.125242 3.561655 4.885985 40 H 5.153796 5.039873 3.415774 5.639966 6.466156 41 H 5.587939 5.716722 3.414003 5.323912 6.974932 42 H 4.944825 2.859055 3.758612 6.230490 5.517232 43 H 4.933332 5.330102 7.130681 5.814602 3.485154 44 H 6.436051 4.443752 4.779769 7.212174 7.011276 45 H 6.334671 6.772638 8.533178 6.911540 4.843303 46 H 4.540588 5.304119 6.188348 4.506055 3.702657 47 H 8.272258 8.666156 10.353222 8.624341 6.853510 48 H 7.012701 7.594268 8.542606 6.864626 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619217 6.743744 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081504 2.420999 0.000000 21 C 3.411192 4.181964 6.837487 4.138594 4.803803 22 C 6.632004 7.218705 1.368586 7.986007 8.492540 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888508 7.715629 1.466494 9.231795 9.083903 25 C 4.525962 4.134928 7.348155 5.119650 4.765484 26 C 9.090190 9.062556 2.502832 10.451132 10.430094 27 C 8.093184 7.501544 2.474532 9.380402 8.865636 28 C 10.282687 10.052190 3.768504 11.633543 11.429613 29 C 9.409121 8.664366 3.750664 10.677796 10.015454 30 C 10.430345 9.878540 4.258801 11.741208 11.246262 31 C 11.773295 11.093278 5.685438 13.068107 12.448822 32 H 2.762545 3.831381 4.305309 3.980933 4.797672 33 H 4.117855 4.453413 3.632039 5.440120 5.703948 34 H 2.948166 4.200642 4.652258 4.234415 5.202572 35 H 4.557077 3.782179 4.045582 5.572171 4.940093 36 H 3.380209 2.937133 5.318560 4.155157 3.786874 37 H 4.559449 4.569075 4.300682 5.512997 5.517436 38 H 3.949047 2.841756 4.896188 4.994366 4.150330 39 H 3.343374 1.079620 6.517733 3.859914 2.142392 40 H 2.146494 3.859172 8.638275 1.078888 3.402966 41 H 3.828962 2.159402 8.837535 3.391557 1.079593 42 H 3.353969 4.695487 7.066794 4.018128 5.210591 43 H 7.544368 8.250335 2.210335 8.890064 9.512599 44 H 5.393437 4.647774 8.085990 5.858486 5.159872 45 H 9.205898 9.448167 2.733119 10.573896 10.793906 46 H 7.340237 6.554600 2.660498 8.578740 7.902908 47 H 11.206777 11.074423 4.640827 12.568410 12.452205 48 H 9.752111 8.752593 4.615231 10.962325 10.065362 21 22 23 24 25 21 C 0.000000 22 C 6.794856 0.000000 23 C 4.761396 8.801249 0.000000 24 C 7.897751 2.531738 9.738491 0.000000 25 C 2.087250 7.657518 5.201908 8.123944 0.000000 26 C 8.912037 3.017550 11.033366 1.399133 9.211115 27 C 8.144865 3.765027 9.693223 1.398743 8.035643 28 C 9.995926 4.397303 12.130001 2.417581 10.092669 29 C 9.316040 4.943855 10.919517 2.418359 9.028076 30 C 10.183270 5.202022 12.082843 2.792499 10.012897 31 C 11.438769 6.605202 13.347846 4.219156 11.126546 32 H 4.767296 4.221140 4.829877 5.677535 5.908267 33 H 3.238136 3.781271 6.088227 4.663604 3.880105 34 H 2.642262 4.407049 5.187303 5.938899 4.126775 35 H 6.316351 4.846945 5.700844 4.826870 6.494388 36 H 5.972326 5.788620 4.296140 6.344579 6.424868 37 H 6.863768 4.692654 5.909354 5.329422 7.510092 38 H 3.744353 5.590720 5.039705 5.600781 3.221235 39 H 4.667693 7.183081 3.362910 7.319400 4.212408 40 H 4.590469 8.503287 2.156440 9.960130 5.817966 41 H 5.634732 9.354095 2.137071 9.741053 5.273032 42 H 1.077113 6.822936 4.896177 8.239805 3.143660 43 H 7.510841 1.076284 9.768628 2.937797 8.441413 44 H 3.128142 8.504650 5.726859 8.733900 1.077067 45 H 8.999065 2.718874 11.276375 2.156665 9.516269 46 H 7.570010 4.027603 8.793641 2.139527 7.359030 47 H 10.826002 5.055029 13.115507 3.397024 10.980416 48 H 9.690979 5.882260 11.071094 3.398115 9.190966 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447009 2.446644 1.426657 32 H 6.798886 6.118555 8.060097 7.492984 8.367611 33 H 5.703043 5.019596 6.813393 6.250751 7.054016 34 H 6.926574 6.458924 8.164627 7.770932 8.541779 35 H 6.179486 4.576003 7.105041 5.757866 6.928361 36 H 7.654751 6.269173 8.695747 7.498861 8.631321 37 H 6.517840 5.458033 7.591122 6.698822 7.673534 38 H 6.893546 5.307899 7.760131 6.386408 7.542544 39 H 8.694931 6.927779 9.576781 7.998595 9.270928 40 H 11.122733 10.214131 12.353512 11.538813 12.548572 41 H 11.112801 9.389700 12.037530 10.459811 11.744339 42 H 9.189173 8.640750 10.351875 9.866964 10.664755 43 H 2.907819 4.307815 4.240812 5.305469 5.281128 44 H 9.823854 8.506258 10.604119 9.391119 10.408780 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372391 3.318446 0.000000 34 H 9.911855 2.561014 1.772582 0.000000 35 H 8.163809 3.051389 4.246991 4.686942 0.000000 36 H 9.900556 2.502253 4.720188 4.512599 1.770709 37 H 8.970828 2.478026 4.895067 4.821554 1.768282 38 H 8.715579 4.021781 2.545518 3.482430 3.454948 39 H 10.417545 4.279219 4.488034 4.651782 3.449028 40 H 13.901902 4.516217 6.118420 4.701563 6.455067 41 H 12.882419 5.766751 6.551515 6.203973 5.486520 42 H 11.966195 4.685984 3.630047 2.540458 6.708435 43 H 6.613988 5.154434 4.596488 5.166906 5.905077 44 H 11.435239 6.842523 4.767329 5.174757 7.103102 45 H 4.570224 6.834377 5.857736 6.893442 6.666071 46 H 4.584428 5.546681 4.583412 6.002960 3.685516 47 H 2.667837 8.937479 7.673704 8.976872 8.132727 48 H 2.667356 8.015640 6.771185 8.334081 5.953154 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935826 4.793014 0.000000 39 H 3.063019 4.609917 2.380271 0.000000 40 H 4.976341 6.180872 5.966167 4.938723 0.000000 41 H 4.437157 6.202117 4.704956 2.493162 4.286208 42 H 6.206786 6.988930 4.556947 5.337472 4.234663 43 H 6.830252 5.665618 6.565833 8.234527 9.341557 44 H 7.102228 8.264602 3.738048 4.568017 6.585551 45 H 7.990453 6.771013 7.381307 9.192136 11.158469 46 H 5.410914 4.801490 4.454200 5.926748 9.462290 47 H 9.691125 8.522467 8.767277 10.625003 13.251751 48 H 7.718609 7.074491 6.512872 7.983323 11.879006 41 42 43 44 45 41 H 0.000000 42 H 6.127760 0.000000 43 H 10.392975 7.469430 0.000000 44 H 5.467084 4.156406 9.292238 0.000000 45 H 11.550016 9.156993 2.243611 10.206075 0.000000 46 H 8.379818 8.124970 4.776834 7.802305 4.282164 47 H 13.082070 11.137146 4.688179 11.499420 2.448148 48 H 10.403704 10.326805 6.323736 9.446154 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901102 0.0620182 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3309589581 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2911434823 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 597. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 1329 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 987. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3277 2929. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000730 -0.000003221 -0.000002109 2 9 0.000000425 -0.000003344 -0.000000707 3 9 0.000000131 0.000000047 -0.000000514 4 8 -0.000000271 0.000001427 0.000000632 5 7 -0.000000173 -0.000001597 0.000002426 6 7 0.000000389 0.000000157 -0.000001533 7 7 -0.000001123 -0.000000214 0.000004261 8 7 -0.000001172 -0.000001807 0.000004935 9 7 -0.000000422 0.000004764 0.000000394 10 6 0.000000022 -0.000000248 0.000000063 11 6 0.000000456 -0.000000580 -0.000001874 12 6 -0.000000231 -0.000001722 0.000001381 13 6 0.000000133 -0.000000183 -0.000000233 14 6 0.000000582 0.000000993 -0.000003091 15 6 0.000000177 -0.000001134 -0.000001551 16 6 0.000000214 -0.000001699 -0.000000601 17 6 -0.000000193 0.000001413 0.000000129 18 6 0.000000542 -0.000000635 -0.000001049 19 6 0.000000141 -0.000001691 -0.000000744 20 6 -0.000000107 0.000001511 0.000000096 21 6 -0.000000511 -0.000003090 0.000003808 22 6 0.000000498 -0.000002506 -0.000001785 23 6 0.000000154 -0.000000001 -0.000000473 24 6 0.000000147 0.000000452 -0.000000901 25 6 -0.000000731 -0.000000790 0.000005123 26 6 0.000000189 -0.000000190 -0.000001117 27 6 -0.000000097 0.000002259 -0.000000495 28 6 0.000000023 0.000000855 -0.000000529 29 6 -0.000000252 0.000003411 -0.000000364 30 6 -0.000000139 0.000002671 -0.000000123 31 6 -0.000000068 0.000003913 -0.000000037 32 1 0.000000628 -0.000001809 -0.000002371 33 1 -0.000000272 -0.000001650 0.000001651 34 1 0.000000046 -0.000003176 0.000000799 35 1 0.000000414 0.000002208 -0.000002599 36 1 0.000000586 0.000001342 -0.000003185 37 1 0.000000896 0.000000718 -0.000004417 38 1 -0.000000486 0.000001413 0.000001906 39 1 -0.000000283 0.000002609 0.000000491 40 1 0.000000416 -0.000002888 -0.000001004 41 1 -0.000000228 0.000002785 0.000000260 42 1 -0.000000463 -0.000004232 0.000003222 43 1 0.000000545 -0.000003425 -0.000001741 44 1 -0.000001393 0.000000471 0.000006224 45 1 0.000000396 -0.000001612 -0.000001350 46 1 -0.000000075 0.000002840 -0.000000595 47 1 0.000000125 0.000000348 -0.000000735 48 1 -0.000000317 0.000004835 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006224 RMS 0.000001819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000358 RMS 0.000000060 Search for a local minimum. Step number 251 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 251 DE= 2.86D-11 DEPred=-3.83D-12 R=-7.49D+00 Trust test=-7.49D+00 RLast= 2.34D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-3.82020863D-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= 1.41320465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004739 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 -0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 -0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 -0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 -0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 -0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 -0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 -0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 -0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 -0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 -0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R42 2.03536 0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 0.00000 0.00000 0.00000 0.00000 2.64378 R48 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 0.00000 0.00000 0.00000 0.00000 1.56033 A2 1.86440 0.00000 0.00000 -0.00000 -0.00000 1.86440 A3 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A4 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A5 2.26836 -0.00000 0.00000 -0.00000 -0.00000 2.26836 A6 1.95327 0.00000 0.00000 0.00000 0.00000 1.95327 A7 1.79047 0.00000 0.00000 0.00000 0.00000 1.79047 A8 1.79172 -0.00000 0.00000 -0.00000 -0.00000 1.79172 A9 1.87203 0.00000 0.00000 -0.00000 -0.00000 1.87203 A10 1.89699 -0.00000 0.00000 0.00000 0.00000 1.89699 A11 1.92939 -0.00000 0.00000 0.00000 0.00000 1.92939 A12 1.92145 -0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91219 0.00000 0.00000 -0.00000 -0.00000 1.91219 A14 1.93088 0.00000 0.00000 -0.00000 -0.00000 1.93088 A15 1.93906 0.00000 0.00000 0.00000 0.00000 1.93906 A16 1.94826 -0.00000 0.00000 0.00000 0.00000 1.94827 A17 1.85396 -0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92373 0.00000 0.00000 -0.00000 -0.00000 1.92373 A19 1.91261 -0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.88394 0.00000 0.00000 -0.00000 -0.00000 1.88394 A21 1.92835 -0.00000 0.00000 0.00000 0.00000 1.92835 A22 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A23 1.88101 0.00000 0.00000 0.00000 0.00000 1.88101 A24 1.89125 -0.00000 0.00000 0.00000 0.00000 1.89126 A25 1.95427 0.00000 0.00000 -0.00000 -0.00000 1.95427 A26 1.90673 -0.00000 0.00000 -0.00000 -0.00000 1.90673 A27 2.13819 0.00000 0.00000 0.00000 0.00000 2.13819 A28 2.11118 0.00000 0.00000 0.00000 0.00000 2.11118 A29 2.03382 -0.00000 0.00000 -0.00000 -0.00000 2.03382 A30 1.91725 -0.00000 0.00000 0.00000 0.00000 1.91725 A31 1.93000 -0.00000 0.00000 -0.00000 -0.00000 1.93000 A32 1.92164 0.00000 0.00000 -0.00000 -0.00000 1.92164 A33 1.90154 -0.00000 0.00000 0.00000 0.00000 1.90154 A34 1.89801 0.00000 0.00000 0.00000 0.00000 1.89801 A35 1.89487 0.00000 0.00000 0.00000 0.00000 1.89487 A36 1.98688 -0.00000 0.00000 -0.00000 -0.00000 1.98688 A37 2.11701 0.00000 0.00000 -0.00000 -0.00000 2.11701 A38 2.17928 0.00000 0.00000 0.00000 0.00000 2.17928 A39 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A40 2.04815 -0.00000 0.00000 0.00000 0.00000 2.04815 A41 2.15969 -0.00000 0.00000 -0.00000 -0.00000 2.15969 A42 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A43 2.06007 -0.00000 0.00000 -0.00000 -0.00000 2.06007 A44 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A45 2.00006 -0.00000 0.00000 -0.00000 -0.00000 2.00006 A46 2.07577 -0.00000 0.00000 0.00000 0.00000 2.07577 A47 2.20735 0.00000 0.00000 -0.00000 -0.00000 2.20735 A48 2.04396 -0.00000 0.00000 0.00000 0.00000 2.04396 A49 2.11342 -0.00000 0.00000 0.00000 0.00000 2.11342 A50 2.12580 0.00000 0.00000 -0.00000 -0.00000 2.12580 A51 2.06677 0.00000 0.00000 -0.00000 -0.00000 2.06677 A52 2.12228 -0.00000 0.00000 -0.00000 -0.00000 2.12228 A53 2.09413 -0.00000 0.00000 0.00000 0.00000 2.09413 A54 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A55 2.14138 0.00000 0.00000 0.00000 0.00000 2.14138 A56 2.21589 0.00000 0.00000 -0.00000 -0.00000 2.21589 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10740 -0.00000 0.00000 -0.00000 -0.00000 2.10740 A59 2.25156 -0.00000 0.00000 0.00000 0.00000 2.25156 A60 2.06724 -0.00000 0.00000 -0.00000 -0.00000 2.06724 A61 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A62 2.13285 0.00000 0.00000 -0.00000 -0.00000 2.13285 A63 2.12396 -0.00000 0.00000 -0.00000 -0.00000 2.12396 A64 2.08457 -0.00000 0.00000 0.00000 0.00000 2.08457 A65 2.07466 0.00000 0.00000 -0.00000 -0.00000 2.07465 A66 2.00363 0.00000 0.00000 0.00000 0.00000 2.00363 A67 2.12317 0.00000 0.00000 -0.00000 -0.00000 2.12317 A68 2.15637 -0.00000 0.00000 -0.00000 -0.00000 2.15637 A69 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A70 2.09974 -0.00000 0.00000 0.00000 0.00000 2.09974 A71 2.07486 -0.00000 0.00000 -0.00000 -0.00000 2.07486 A72 2.10908 0.00000 0.00000 0.00000 0.00000 2.10908 A73 2.07370 0.00000 0.00000 0.00000 0.00000 2.07370 A74 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A75 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A76 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A77 2.09308 -0.00000 0.00000 -0.00000 -0.00000 2.09308 A78 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A79 2.10072 0.00000 0.00000 0.00000 0.00000 2.10072 A80 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A81 2.09381 -0.00000 0.00000 -0.00000 -0.00000 2.09381 A82 2.09419 0.00000 0.00000 0.00000 0.00000 2.09419 A83 2.09518 -0.00000 0.00000 0.00000 0.00000 2.09518 A84 3.14188 -0.00000 0.00000 0.00000 0.00000 3.14188 A85 3.14202 0.00000 0.00000 -0.00000 -0.00000 3.14202 D1 0.00568 0.00000 0.00000 0.00000 0.00000 0.00568 D2 -3.13061 0.00000 0.00000 0.00000 0.00000 -3.13060 D3 -0.00497 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13808 -0.00000 0.00000 0.00001 0.00001 3.13809 D5 -2.89022 0.00000 0.00000 -0.00000 -0.00000 -2.89022 D6 -0.81325 -0.00000 0.00000 -0.00000 -0.00000 -0.81325 D7 1.30911 -0.00000 0.00000 -0.00000 -0.00000 1.30911 D8 3.02681 0.00000 0.00000 -0.00000 -0.00000 3.02681 D9 0.01442 0.00000 0.00000 0.00000 0.00000 0.01442 D10 -1.01124 0.00000 0.00000 0.00000 0.00000 -1.01124 D11 1.06462 -0.00000 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0.00000 0.00000 0.00000 -0.00559 D85 0.00358 0.00000 0.00000 0.00000 0.00000 0.00358 D86 -3.13963 -0.00000 0.00000 -0.00001 -0.00001 -3.13964 D87 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13976 D88 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D89 -3.07211 -0.00000 0.00000 -0.00008 -0.00008 -3.07218 D90 0.06918 -0.00000 0.00000 -0.00008 -0.00008 0.06910 D91 0.07131 -0.00000 0.00000 -0.00008 -0.00008 0.07123 D92 -3.07059 -0.00000 0.00000 -0.00008 -0.00008 -3.07067 D93 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D94 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D95 -0.00254 0.00000 0.00000 -0.00000 -0.00000 -0.00254 D96 3.13806 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13968 D98 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D99 -0.00204 0.00000 0.00000 -0.00000 -0.00000 -0.00204 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13968 0.00000 0.00000 -0.00000 -0.00000 -3.13968 D102 0.00713 -0.00000 0.00000 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0.00000 0.00000 -0.00116 D121 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000314 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.240766D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747126 -1.563780 2.599332 2 9 0 -3.557636 -0.956645 1.729425 3 9 0 -6.923137 -0.957265 -1.513395 4 8 0 -0.782910 0.324105 -1.209762 5 7 0 -2.191448 1.985869 0.816364 6 7 0 1.565469 -1.040962 0.233154 7 7 0 -1.983736 2.729475 -0.291335 8 7 0 -3.807508 3.454264 0.812103 9 7 0 8.668253 0.759131 -1.745495 10 6 0 -1.504161 -0.181149 -0.113053 11 6 0 -0.862870 -1.542494 0.272636 12 6 0 -1.381601 0.814047 1.060330 13 6 0 -2.968666 -0.393858 -0.487145 14 6 0 -0.774666 -2.470196 -0.935798 15 6 0 0.493709 -1.360427 0.886692 16 6 0 -3.929640 -0.773791 0.442628 17 6 0 -3.407244 -0.212286 -1.795933 18 6 0 2.658687 -0.932241 1.061386 19 6 0 -5.260513 -0.969862 0.133250 20 6 0 -4.733922 -0.398477 -2.159665 21 6 0 -3.287267 2.421177 1.450493 22 6 0 2.399399 -1.179315 2.382277 23 6 0 -5.637032 -0.774486 -1.183370 24 6 0 3.956224 -0.572929 0.480097 25 6 0 -2.977928 3.597061 -0.246038 26 6 0 5.120870 -0.526401 1.254054 27 6 0 4.038307 -0.268171 -0.882572 28 6 0 6.333146 -0.183480 0.688112 29 6 0 5.245867 0.075362 -1.460265 30 6 0 6.401989 0.119864 -0.675898 31 6 0 7.652180 0.472698 -1.265714 32 1 0 -1.515925 -1.984397 1.025771 33 1 0 -0.339409 1.116149 1.146266 34 1 0 -1.705983 0.376711 1.999349 35 1 0 -0.102072 -2.047163 -1.677571 36 1 0 -1.756503 -2.606791 -1.385873 37 1 0 -0.393717 -3.443791 -0.632970 38 1 0 -1.027718 1.260018 -1.300202 39 1 0 -2.679622 0.076332 -2.539468 40 1 0 -5.971670 -1.260288 0.890816 41 1 0 -5.066814 -0.256749 -3.176827 42 1 0 -3.654540 1.967339 2.355653 43 1 0 3.074134 -1.158226 3.220533 44 1 0 -3.100065 4.356505 -0.999963 45 1 0 5.085344 -0.764150 2.307590 46 1 0 3.139084 -0.304157 -1.478887 47 1 0 7.227442 -0.151185 1.293138 48 1 0 5.300292 0.309821 -2.513466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433546 0.000000 3 F 8.724410 4.673594 0.000000 4 O 4.518221 4.240076 6.279848 0.000000 5 N 4.941073 3.370243 6.039760 2.975000 0.000000 6 N 2.557699 5.337803 8.666826 3.075760 4.859657 7 N 5.851975 4.488665 6.283563 2.841003 1.350219 8 N 7.008541 4.512209 5.880193 4.799377 2.183541 9 N 9.328327 12.825417 15.687299 9.476325 11.225022 10 C 3.786422 2.865813 5.650542 1.406504 2.456043 11 C 2.829497 3.118849 6.345017 2.384972 3.809213 12 C 3.543172 2.884123 6.361622 2.398289 1.445177 13 C 4.970127 2.361524 4.124132 2.411467 2.822464 14 C 3.954059 4.139948 6.358166 2.807711 4.993381 15 C 1.743189 4.157720 7.805931 2.976999 4.291003 16 C 5.210335 1.351913 3.580603 3.719903 3.282790 17 C 6.197071 3.606222 3.605042 2.741978 3.624105 18 C 2.533413 6.252164 9.921768 4.310581 5.665617 19 C 6.521198 2.334039 2.340068 4.850460 4.315339 20 C 7.351726 4.101246 2.350015 4.127341 4.583234 21 C 5.785849 3.400086 5.780835 4.212657 1.338818 22 C 1.710243 5.996838 10.106198 5.028927 5.791921 23 C 7.462526 3.583496 1.340296 4.976957 4.846705 24 C 3.971303 7.626674 11.067169 5.110742 6.667412 25 C 6.971832 4.997475 6.157334 4.056982 2.084032 26 C 4.692074 8.702158 12.365376 6.453554 7.744228 27 C 4.963278 8.061940 11.001185 4.868468 6.839366 28 C 6.063135 9.975454 13.460105 7.382264 8.797228 29 C 6.277402 9.420235 12.212854 6.039104 8.009165 30 C 6.748279 10.302358 13.394797 7.207600 8.919415 31 C 8.171021 11.690759 14.647389 8.436584 10.174563 32 H 2.788263 2.391650 6.061379 3.296073 4.032765 33 H 3.236353 3.872149 7.397184 2.524855 2.072510 34 H 3.184844 2.297676 6.429429 3.339645 2.055364 35 H 4.387106 4.973708 6.909541 2.511035 5.181751 36 H 4.820569 3.958806 5.425063 3.093388 5.111903 37 H 3.909443 4.666604 7.042108 3.831606 5.900307 38 H 5.131303 4.526888 6.302203 0.971618 2.522098 39 H 6.390605 4.478995 4.486487 2.329598 3.891818 40 H 6.939262 2.573523 2.603334 5.817728 4.983288 41 H 8.299051 5.180616 2.589144 4.749586 5.407646 42 H 5.648260 2.991862 5.848639 4.864017 2.123769 43 H 2.442403 6.800325 11.063268 6.058186 6.587239 44 H 7.924997 5.990700 6.566250 4.655477 3.121625 45 H 4.420934 8.664436 12.603208 6.927660 7.920737 46 H 4.892850 7.454198 10.083454 3.981103 6.239148 47 H 6.759886 10.823910 14.448713 8.405721 9.670047 48 H 7.098056 9.902977 12.329553 6.221350 8.367979 6 7 8 9 10 6 N 0.000000 7 N 5.204628 0.000000 8 N 7.029305 2.251452 0.000000 9 N 7.589791 10.929855 13.017284 0.000000 10 C 3.206519 2.955252 4.401994 10.345385 0.000000 11 C 2.479904 4.452430 5.824904 10.010627 1.553471 12 C 3.579176 2.420419 3.594076 10.434330 1.543459 13 C 4.636372 3.280798 4.147257 11.761408 1.526422 14 C 2.980837 5.377152 6.881316 10.012636 2.539450 15 C 1.295314 4.924712 6.456569 8.845570 2.526197 16 C 5.505586 4.074078 4.245924 12.878068 2.557920 17 C 5.434315 3.597798 4.517261 12.114613 2.540626 18 C 1.375833 6.065486 7.817625 6.845013 4.390074 19 C 6.827083 4.960104 4.705842 14.160848 3.846156 20 C 6.769099 4.564895 4.953106 13.458451 3.829780 21 C 6.084191 2.197318 1.321159 12.486441 3.520831 22 C 2.309396 6.452807 7.903239 7.752072 4.739281 23 C 7.345309 5.140043 5.021095 14.398234 4.310249 24 C 2.448621 6.839891 8.752374 5.378742 5.506462 25 C 6.510249 1.320293 1.352130 12.080387 4.057653 26 C 3.734687 7.966454 9.785548 4.820147 6.773419 27 C 2.820812 6.752811 8.847896 4.820413 5.596310 28 C 4.865492 8.866519 10.774109 3.501955 7.878150 29 C 4.202282 7.789601 9.926945 3.501660 6.887935 30 C 5.056265 8.790810 10.842794 2.586243 7.931872 31 C 6.448707 9.944513 12.022126 1.159586 9.251741 32 H 3.318629 4.916727 5.905594 10.905244 2.132782 33 H 3.019182 2.715388 4.195970 9.467192 2.150701 34 H 3.978900 3.295433 3.911176 11.036072 2.194125 35 H 2.728370 5.317761 7.084802 9.208610 2.809906 36 H 4.013547 5.452099 6.765656 10.960579 2.750906 37 H 3.219032 6.383894 7.831052 10.050949 3.485432 38 H 3.790819 2.022645 4.123564 9.719107 1.926988 39 H 5.191972 3.546481 4.890355 11.396091 2.708411 40 H 7.568955 5.763619 5.188140 15.011847 4.704353 41 H 7.498675 5.171940 5.591871 13.846761 4.699460 42 H 6.387752 3.221642 2.148696 13.043405 3.915947 43 H 3.348770 7.282135 8.627433 7.722167 5.747022 44 H 7.240196 2.096561 2.144317 12.328432 4.891198 45 H 4.095050 8.302514 9.955618 5.620064 7.044216 46 H 2.439310 6.070956 8.223716 5.636787 4.841524 47 H 5.828654 9.780316 11.618984 3.483950 8.844160 48 H 4.828814 7.990598 10.193083 3.483507 7.232123 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890906 3.053866 0.000000 15 C 1.500173 2.876678 3.848340 2.482304 0.000000 16 C 3.166209 3.065173 1.390071 3.838191 4.484122 17 C 3.538682 3.648949 1.392209 3.573298 4.871565 18 C 3.660041 4.401529 5.861306 4.259339 2.213819 19 C 4.436958 4.368955 2.443201 4.849400 5.816466 20 C 4.712739 4.803815 2.431764 4.633096 6.126481 21 C 4.793302 2.523224 3.432255 5.994421 5.377191 22 C 3.901907 4.474036 6.137315 4.769768 2.429245 23 C 5.049991 5.066193 2.783844 5.155513 6.497266 24 C 4.920037 5.545516 6.994406 5.290152 3.574141 25 C 5.581892 3.464105 3.998206 6.491666 6.157275 26 C 6.148233 6.642022 8.275864 6.582639 4.716055 27 C 5.194222 5.858453 7.019247 5.293058 4.109440 28 C 7.334998 7.787871 9.378123 7.641148 5.960173 29 C 6.552638 7.128982 8.285268 6.557572 5.491147 30 C 7.512744 8.005039 9.386623 7.634156 6.288141 31 C 8.884458 9.334677 10.684542 8.932032 7.696552 32 H 1.090399 2.801879 2.632334 2.152491 2.108864 33 H 2.847038 1.088493 3.444001 4.169689 2.625813 34 H 2.715829 1.085470 2.893233 4.193724 3.015676 35 H 2.153326 4.161708 3.516801 1.086999 2.720663 36 H 2.163783 4.222155 2.678455 1.088682 3.432408 37 H 2.157582 4.687469 3.994211 1.088447 2.727142 38 H 3.217929 2.428216 2.676498 3.756503 3.736841 39 H 3.718752 3.897130 2.125242 3.561659 4.885988 40 H 5.153797 5.039874 3.415774 5.639968 6.466155 41 H 5.587941 5.716721 3.414003 5.323916 6.974934 42 H 4.944827 2.859055 3.758614 6.230493 5.517231 43 H 4.933332 5.330096 7.130678 5.814604 3.485154 44 H 6.436050 4.443752 4.779769 7.212172 7.011276 45 H 6.334676 6.772574 8.533155 6.911576 4.843306 46 H 4.540589 5.304206 6.188393 4.506008 3.702659 47 H 8.272262 8.666112 10.353208 8.624367 6.853512 48 H 7.012703 7.594337 8.542646 6.864594 6.119971 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619216 6.743748 0.000000 19 C 1.380356 2.780336 7.973492 0.000000 20 C 2.749484 1.388180 8.081507 2.420999 0.000000 21 C 3.411195 4.181962 6.837485 4.138596 4.803801 22 C 6.631999 7.218704 1.368586 7.986002 8.492539 23 C 2.357765 2.379759 8.595509 1.383266 1.382079 24 C 7.888511 7.715636 1.466494 9.231798 9.083910 25 C 4.525965 4.134925 7.348154 5.119652 4.765481 26 C 9.090178 9.062550 2.502832 10.451123 10.430090 27 C 8.093206 7.501573 2.474533 9.380422 8.865662 28 C 10.282680 10.052190 3.768504 11.633537 11.429613 29 C 9.409144 8.664395 3.750665 10.677818 10.015482 30 C 10.430353 9.878555 4.258802 11.741216 11.246277 31 C 11.773305 11.093295 5.685439 13.068118 12.448840 32 H 2.762543 3.831381 4.305309 3.980931 4.797671 33 H 4.117856 4.453413 3.632036 5.440120 5.703948 34 H 2.948166 4.200640 4.652255 4.234415 5.202570 35 H 4.557082 3.782188 4.045582 5.572177 4.940102 36 H 3.380212 2.937134 5.318561 4.155160 3.786876 37 H 4.559448 4.569076 4.300686 5.512995 5.517438 38 H 3.949048 2.841755 4.896191 4.994367 4.150329 39 H 3.343374 1.079619 6.517739 3.859914 2.142392 40 H 2.146495 3.859172 8.638274 1.078888 3.402966 41 H 3.828963 2.159402 8.837540 3.391557 1.079593 42 H 3.353974 4.695486 7.066791 4.018131 5.210591 43 H 7.544362 8.250334 2.210335 8.890058 9.512597 44 H 5.393440 4.647771 8.085989 5.858488 5.159869 45 H 9.205874 9.448149 2.733120 10.573875 10.793891 46 H 7.340275 6.554646 2.660500 8.578775 7.902948 47 H 11.206761 11.074414 4.640828 12.568397 12.452199 48 H 9.752146 8.752636 4.615232 10.962358 10.065402 21 22 23 24 25 21 C 0.000000 22 C 6.794846 0.000000 23 C 4.761396 8.801246 0.000000 24 C 7.897753 2.531738 9.738496 0.000000 25 C 2.087250 7.657510 5.201908 8.123949 0.000000 26 C 8.911991 3.017547 11.033360 1.399133 9.211066 27 C 8.144927 3.765029 9.693246 1.398743 8.035717 28 C 9.995890 4.397300 12.129999 2.417581 10.092632 29 C 9.316101 4.943857 10.919542 2.418360 9.028151 30 C 10.183284 5.202022 12.082856 2.792499 10.012917 31 C 11.438788 6.605202 13.347861 4.219157 11.126571 32 H 4.767298 4.221140 4.829876 5.677536 5.908267 33 H 3.238136 3.781262 6.088228 4.663606 3.880106 34 H 2.642261 4.407041 5.187302 5.938900 4.126774 35 H 6.316353 4.846946 5.700852 4.826870 6.494389 36 H 5.972326 5.788623 4.296144 6.344579 6.424864 37 H 6.863768 4.692661 5.909355 5.329424 7.510091 38 H 3.744353 5.590718 5.039705 5.600789 3.221234 39 H 4.667689 7.183082 3.362910 7.319410 4.212403 40 H 4.590473 8.503281 2.156440 9.960132 5.817970 41 H 5.634729 9.354095 2.137071 9.741061 5.273027 42 H 1.077113 6.822925 4.896179 8.239805 3.143660 43 H 7.510832 1.076284 9.768625 2.937796 8.441406 44 H 3.128142 8.504643 5.726858 8.733906 1.077067 45 H 8.998975 2.718868 11.276358 2.156666 9.516173 46 H 7.570120 4.027608 8.793677 2.139527 7.359162 47 H 10.825938 5.055025 13.115498 3.397024 10.980346 48 H 9.691077 5.882263 11.071130 3.398116 9.191088 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708876 2.447010 2.446644 1.426658 32 H 6.798890 6.118554 8.060101 7.492984 8.367613 33 H 5.703002 5.019654 6.813364 6.250803 7.054027 34 H 6.926543 6.458964 8.164604 7.770969 8.541787 35 H 6.179504 4.575979 7.105055 5.757846 6.928359 36 H 7.654769 6.269153 8.695761 7.498844 8.631320 37 H 6.517875 5.457995 7.591151 6.698788 7.673533 38 H 6.893522 5.307956 7.760116 6.386462 7.542563 39 H 8.694928 6.927811 9.576783 7.998628 9.270946 40 H 11.122723 10.214149 12.353505 11.538833 12.548579 41 H 11.112799 9.389727 12.037533 10.459840 11.744356 42 H 9.189128 8.640805 10.351840 9.867018 10.664766 43 H 2.907813 4.307819 4.240807 5.305472 5.281128 44 H 9.823804 8.506337 10.604081 9.391200 10.408802 45 H 1.080614 3.394026 2.125299 3.863583 3.378792 46 H 3.383169 1.079578 3.861668 2.140774 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764341 0.000000 33 H 8.372405 3.318447 0.000000 34 H 9.911865 2.561017 1.772582 0.000000 35 H 8.163807 3.051389 4.246990 4.686943 0.000000 36 H 9.900555 2.502254 4.720187 4.512601 1.770709 37 H 8.970826 2.478024 4.895068 4.821554 1.768282 38 H 8.715601 4.021781 2.545521 3.482430 3.454949 39 H 10.417566 4.279219 4.488034 4.651780 3.449037 40 H 13.901911 4.516216 6.118421 4.701563 6.455072 41 H 12.882439 5.766750 6.551514 6.203971 5.486530 42 H 11.966209 4.685988 3.630046 2.540457 6.708439 43 H 6.613988 5.154433 4.596481 5.166899 5.905076 44 H 11.435268 6.842523 4.767329 5.174756 7.103103 45 H 4.570223 6.834385 5.857657 6.893382 6.666103 46 H 4.584428 5.546677 4.583515 6.003032 3.685463 47 H 2.667838 8.937484 7.673652 8.976831 8.132750 48 H 2.667357 8.015637 6.771265 8.334139 5.953119 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935820 4.793013 0.000000 39 H 3.063018 4.609920 2.380268 0.000000 40 H 4.976345 6.180871 5.966168 4.938722 0.000000 41 H 4.437159 6.202119 4.704954 2.493161 4.286208 42 H 6.206789 6.988932 4.556948 5.337470 4.234669 43 H 6.830254 5.665624 6.565832 8.234528 9.341550 44 H 7.102223 8.264600 3.738047 4.568011 6.585554 45 H 7.990486 6.771077 7.381257 9.192121 11.158448 46 H 5.410873 4.801413 4.454303 5.926799 9.462321 47 H 9.691149 8.522513 8.767245 10.624997 13.251737 48 H 7.718578 7.074434 6.512956 7.983371 11.879036 41 42 43 44 45 41 H 0.000000 42 H 6.127759 0.000000 43 H 10.392974 7.469419 0.000000 44 H 5.467078 4.156406 9.292232 0.000000 45 H 11.550004 9.156905 2.243597 10.205976 0.000000 46 H 8.379857 8.125068 4.776841 7.802444 4.282164 47 H 13.082066 11.137083 4.688172 11.499347 2.448147 48 H 10.403746 10.326892 6.323741 9.446287 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901108 0.0620180 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3304128399 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2905973714 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.chk" B after Tr= 0.000000 -0.000003 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3188. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3447 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2250 2034. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000476 -0.000003156 -0.000001800 2 9 0.000000387 -0.000003315 -0.000000979 3 9 -0.000000056 0.000000033 -0.000000641 4 8 -0.000000258 0.000001558 0.000000551 5 7 -0.000001427 -0.000002096 0.000003565 6 7 0.000000044 0.000000124 -0.000001202 7 7 -0.000000312 0.000000077 0.000003824 8 7 -0.000000535 -0.000002703 0.000005296 9 7 -0.000000502 0.000004655 0.000000434 10 6 -0.000000072 -0.000000438 0.000000097 11 6 0.000000477 -0.000000717 -0.000001852 12 6 -0.000000061 -0.000002081 0.000001265 13 6 -0.000000082 -0.000000216 0.000000111 14 6 0.000000587 0.000001132 -0.000003007 15 6 0.000001004 -0.000000978 -0.000002025 16 6 0.000000453 -0.000001579 -0.000000615 17 6 0.000000007 0.000001428 0.000000226 18 6 0.000000093 -0.000000621 -0.000001775 19 6 0.000000204 -0.000001681 -0.000000749 20 6 -0.000000053 0.000001564 -0.000000149 21 6 -0.000000336 -0.000002547 0.000003604 22 6 0.000000439 -0.000002658 -0.000001477 23 6 0.000000156 -0.000000093 -0.000000051 24 6 0.000000122 0.000000506 -0.000001251 25 6 -0.000001626 -0.000000187 0.000004868 26 6 0.000000242 -0.000000240 -0.000000957 27 6 0.000000069 0.000002361 -0.000000519 28 6 0.000000141 0.000000893 -0.000000950 29 6 -0.000000060 0.000003427 -0.000000010 30 6 -0.000000225 0.000002644 -0.000000381 31 6 -0.000000252 0.000004026 0.000000080 32 1 0.000000602 -0.000001834 -0.000002316 33 1 -0.000000180 -0.000001599 0.000001598 34 1 0.000000036 -0.000003126 0.000000770 35 1 0.000000365 0.000002181 -0.000002546 36 1 0.000000565 0.000001318 -0.000003210 37 1 0.000000904 0.000000718 -0.000004435 38 1 -0.000000441 0.000001432 0.000001862 39 1 -0.000000243 0.000002617 0.000000415 40 1 0.000000463 -0.000002875 -0.000001021 41 1 -0.000000265 0.000002787 0.000000211 42 1 -0.000000282 -0.000004083 0.000002769 43 1 0.000000652 -0.000003432 -0.000001567 44 1 -0.000001343 0.000000454 0.000006192 45 1 0.000000379 -0.000001687 -0.000001257 46 1 -0.000000080 0.000002875 -0.000000498 47 1 0.000000169 0.000000285 -0.000000677 48 1 -0.000000344 0.000004849 0.000000181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006192 RMS 0.000001827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000550 RMS 0.000000108 Search for a local minimum. Step number 252 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 252 DE= -3.50D-11 DEPred=-2.24D-11 R= 1.56D+00 Trust test= 1.56D+00 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-1.25099119D-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: 0.39215 0.60785 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002897 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 -0.00000 0.00000 -0.00000 0.00000 3.23189 R3 2.55474 -0.00000 -0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 0.00000 -0.00000 0.00000 2.55154 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 -0.00000 -0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 -0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 -0.00000 0.00000 -0.00000 2.59995 R12 2.49499 0.00000 0.00000 -0.00000 0.00000 2.49499 R13 2.49663 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0.00000 0.00000 2.04019 R32 2.58625 0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 0.00000 -0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 -0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 -0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 0.00000 0.00000 -0.00000 0.00000 2.04014 R38 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 0.00000 -0.00000 0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 -0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 -0.00000 -0.00000 0.00000 -0.00000 2.61161 R46 2.04011 -0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 -0.00000 -0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 -0.00000 -0.00000 -0.00000 -0.00000 2.64145 R50 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.592180D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747127 -1.563776 2.599340 2 9 0 -3.557637 -0.956633 1.729428 3 9 0 -6.923135 -0.957271 -1.513395 4 8 0 -0.782908 0.324097 -1.209764 5 7 0 -2.191446 1.985871 0.816352 6 7 0 1.565468 -1.040962 0.233160 7 7 0 -1.983732 2.729473 -0.291349 8 7 0 -3.807504 3.454268 0.812083 9 7 0 8.668245 0.759143 -1.745499 10 6 0 -1.504159 -0.181151 -0.113053 11 6 0 -0.862871 -1.542495 0.272645 12 6 0 -1.381600 0.814051 1.060325 13 6 0 -2.968664 -0.393861 -0.487144 14 6 0 -0.774668 -2.470204 -0.935784 15 6 0 0.493709 -1.360426 0.886700 16 6 0 -3.929639 -0.773786 0.442630 17 6 0 -3.407241 -0.212297 -1.795934 18 6 0 2.658687 -0.932242 1.061392 19 6 0 -5.260512 -0.969858 0.133252 20 6 0 -4.733919 -0.398490 -2.159667 21 6 0 -3.287265 2.421185 1.450479 22 6 0 2.399400 -1.179314 2.382283 23 6 0 -5.637029 -0.774492 -1.183369 24 6 0 3.956222 -0.572928 0.480101 25 6 0 -2.977924 3.597060 -0.246058 26 6 0 5.120879 -0.526453 1.254043 27 6 0 4.038293 -0.268116 -0.882557 28 6 0 6.333154 -0.183529 0.688100 29 6 0 5.245850 0.075421 -1.460251 30 6 0 6.401983 0.119872 -0.675899 31 6 0 7.652172 0.472709 -1.265716 32 1 0 -1.515926 -1.984392 1.025782 33 1 0 -0.339407 1.116153 1.146259 34 1 0 -1.705982 0.376720 1.999347 35 1 0 -0.102076 -2.047174 -1.677561 36 1 0 -1.756505 -2.606804 -1.385855 37 1 0 -0.393716 -3.443797 -0.632951 38 1 0 -1.027714 1.260010 -1.300208 39 1 0 -2.679617 0.076315 -2.539470 40 1 0 -5.971670 -1.260279 0.890820 41 1 0 -5.066809 -0.256768 -3.176830 42 1 0 -3.654539 1.967351 2.355641 43 1 0 3.074136 -1.158221 3.220539 44 1 0 -3.100060 4.356500 -0.999986 45 1 0 5.085364 -0.764250 2.307569 46 1 0 3.139061 -0.304063 -1.478862 47 1 0 7.227459 -0.151276 1.293115 48 1 0 5.300265 0.309924 -2.513444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433549 0.000000 3 F 8.724412 4.673594 0.000000 4 O 4.518223 4.240076 6.279848 0.000000 5 N 4.941078 3.370240 6.039759 2.974999 0.000000 6 N 2.557699 5.337802 8.666824 3.075757 4.859654 7 N 5.851979 4.488663 6.283564 2.841003 1.350219 8 N 7.008546 4.512206 5.880194 4.799377 2.183541 9 N 9.328327 12.825412 15.687290 9.476316 11.225009 10 C 3.786425 2.865812 5.650541 1.406505 2.456043 11 C 2.829497 3.118849 6.345016 2.384973 3.809213 12 C 3.543177 2.884121 6.361622 2.398289 1.445177 13 C 4.970129 2.361524 4.124132 2.411467 2.822463 14 C 3.954057 4.139948 6.358164 2.807713 4.993380 15 C 1.743189 4.157721 7.805931 2.976999 4.291003 16 C 5.210338 1.351913 3.580603 3.719902 3.282787 17 C 6.197072 3.606222 3.605042 2.741977 3.624106 18 C 2.533414 6.252164 9.921767 4.310581 5.665618 19 C 6.521201 2.334039 2.340068 4.850459 4.315337 20 C 7.351727 4.101246 2.350015 4.127340 4.583234 21 C 5.785854 3.400083 5.780836 4.212656 1.338818 22 C 1.710243 5.996840 10.106199 5.028929 5.791926 23 C 7.462527 3.583495 1.340296 4.976956 4.846703 24 C 3.971303 7.626672 11.067166 5.110739 6.667410 25 C 6.971837 4.997472 6.157334 4.056982 2.084032 26 C 4.692076 8.702166 12.365379 6.453563 7.744253 27 C 4.963277 8.061927 11.001172 4.868445 6.839328 28 C 6.063136 9.975460 13.460106 7.382269 8.797247 29 C 6.277401 9.420222 12.212841 6.039082 8.009128 30 C 6.748278 10.302354 13.394790 7.207591 8.919406 31 C 8.171021 11.690754 14.647381 8.436575 10.174551 32 H 2.788263 2.391650 6.061379 3.296074 4.032764 33 H 3.236358 3.872148 7.397183 2.524854 2.072510 34 H 3.184848 2.297675 6.429430 3.339645 2.055364 35 H 4.387106 4.973706 6.909536 2.511034 5.181749 36 H 4.820566 3.958804 5.425061 3.093393 5.111903 37 H 3.909438 4.666606 7.042109 3.831607 5.900306 38 H 5.131306 4.526887 6.302203 0.971618 2.522097 39 H 6.390606 4.478995 4.486488 2.329597 3.891820 40 H 6.939263 2.573523 2.603335 5.817727 4.983285 41 H 8.299052 5.180616 2.589144 4.749586 5.407647 42 H 5.648266 2.991858 5.848639 4.864017 2.123768 43 H 2.442403 6.800328 11.063270 6.058187 6.587244 44 H 7.925002 5.990698 6.566251 4.655477 3.121625 45 H 4.420936 8.664452 12.603217 6.927679 7.920787 46 H 4.892848 7.454176 10.083435 3.981060 6.239080 47 H 6.759888 10.823921 14.448717 8.405733 9.670081 48 H 7.098055 9.902957 12.329533 6.221316 8.367920 6 7 8 9 10 6 N 0.000000 7 N 5.204624 0.000000 8 N 7.029301 2.251451 0.000000 9 N 7.589790 10.929838 13.017267 0.000000 10 C 3.206517 2.955252 4.401994 10.345378 0.000000 11 C 2.479904 4.452430 5.824904 10.010624 1.553470 12 C 3.579173 2.420419 3.594076 10.434320 1.543458 13 C 4.636370 3.280799 4.147257 11.761399 1.526422 14 C 2.980838 5.377153 6.881315 10.012638 2.539450 15 C 1.295314 4.924712 6.456569 8.845569 2.526196 16 C 5.505585 4.074077 4.245922 12.878061 2.557919 17 C 5.434312 3.597800 4.517263 12.114602 2.540626 18 C 1.375833 6.065486 7.817625 6.845013 4.390074 19 C 6.827082 4.960104 4.705841 14.160841 3.846155 20 C 6.769096 4.564898 4.953109 13.458441 3.829779 21 C 6.084188 2.197318 1.321159 12.486427 3.520831 22 C 2.309396 6.452811 7.903244 7.752072 4.739283 23 C 7.345307 5.140044 5.021096 14.398225 4.310249 24 C 2.448621 6.839887 8.752370 5.378742 5.506459 25 C 6.510246 1.320293 1.352130 12.080369 4.057653 26 C 3.734685 7.966480 9.785576 4.820147 6.773428 27 C 2.820812 6.752767 8.847852 4.820413 5.596291 28 C 4.865490 8.866538 10.774130 3.501954 7.878155 29 C 4.202281 7.789556 9.926900 3.501660 6.887917 30 C 5.056264 8.790797 10.842782 2.586243 7.931866 31 C 6.448706 9.944498 12.022110 1.159586 9.251734 32 H 3.318629 4.916727 5.905593 10.905243 2.132782 33 H 3.019179 2.715387 4.195969 9.467181 2.150700 34 H 3.978897 3.295434 3.911176 11.036064 2.194125 35 H 2.728373 5.317760 7.084800 9.208614 2.809904 36 H 4.013549 5.452103 6.765658 10.960582 2.750908 37 H 3.219032 6.383895 7.831052 10.050951 3.485432 38 H 3.790815 2.022645 4.123564 9.719093 1.926988 39 H 5.191968 3.546485 4.890359 11.396079 2.708411 40 H 7.568954 5.763618 5.188137 15.011840 4.704352 41 H 7.498672 5.171944 5.591875 13.846750 4.699460 42 H 6.387749 3.221642 2.148695 13.043393 3.915947 43 H 3.348770 7.282139 8.627438 7.722168 5.747024 44 H 7.240193 2.096561 2.144317 12.328412 4.891199 45 H 4.095047 8.302566 9.955676 5.620064 7.044234 46 H 2.439311 6.070877 8.223640 5.636788 4.841491 47 H 5.828652 9.780352 11.619025 3.483949 8.844171 48 H 4.828813 7.990529 10.193012 3.483507 7.232097 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053866 0.000000 15 C 1.500173 2.876678 3.848340 2.482304 0.000000 16 C 3.166209 3.065172 1.390071 3.838190 4.484122 17 C 3.538682 3.648949 1.392209 3.573296 4.871563 18 C 3.660041 4.401529 5.861305 4.259338 2.213818 19 C 4.436958 4.368954 2.443201 4.849399 5.816467 20 C 4.712738 4.803815 2.431764 4.633093 6.126480 21 C 4.793302 2.523224 3.432255 5.994420 5.377191 22 C 3.901907 4.474040 6.137317 4.769766 2.429245 23 C 5.049990 5.066193 2.783843 5.155511 6.497265 24 C 4.920036 5.545513 6.994403 5.290152 3.574140 25 C 5.581893 3.464105 3.998206 6.491667 6.157275 26 C 6.148231 6.642041 8.275870 6.582627 4.716053 27 C 5.194222 5.858422 7.019231 5.293072 4.109439 28 C 7.334995 7.787884 9.378126 7.641139 5.960172 29 C 6.552637 7.128953 8.285252 6.557584 5.491146 30 C 7.512742 8.005031 9.386617 7.634157 6.288140 31 C 8.884456 9.334668 10.684535 8.932034 7.696550 32 H 1.090399 2.801878 2.632334 2.152491 2.108864 33 H 2.847038 1.088493 3.444000 4.169689 2.625813 34 H 2.715828 1.085470 2.893233 4.193723 3.015675 35 H 2.153325 4.161707 3.516797 1.086999 2.720664 36 H 2.163783 4.222155 2.678456 1.088682 3.432408 37 H 2.157582 4.687469 3.994211 1.088447 2.727141 38 H 3.217930 2.428216 2.676499 3.756505 3.736840 39 H 3.718750 3.897131 2.125242 3.561657 4.885986 40 H 5.153796 5.039873 3.415774 5.639967 6.466155 41 H 5.587940 5.716721 3.414003 5.323914 6.974933 42 H 4.944826 2.859055 3.758613 6.230491 5.517231 43 H 4.933332 5.330099 7.130679 5.814603 3.485154 44 H 6.436051 4.443752 4.779770 7.212174 7.011276 45 H 6.334672 6.772612 8.533169 6.911555 4.843304 46 H 4.540589 5.304152 6.188366 4.506038 3.702658 47 H 8.272260 8.666137 10.353216 8.624352 6.853511 48 H 7.012702 7.594293 8.542622 6.864615 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619216 6.743746 0.000000 19 C 1.380356 2.780337 7.973492 0.000000 20 C 2.749484 1.388180 8.081505 2.420999 0.000000 21 C 3.411194 4.181964 6.837485 4.138595 4.803803 22 C 6.632001 7.218705 1.368586 7.986004 8.492539 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888508 7.715632 1.466494 9.231796 9.083906 25 C 4.525964 4.134928 7.348155 5.119651 4.765483 26 C 9.090184 9.062554 2.502832 10.451128 10.430093 27 C 8.093193 7.501556 2.474533 9.380410 8.865647 28 C 10.282683 10.052191 3.768504 11.633540 11.429614 29 C 9.409130 8.664378 3.750664 10.677805 10.015466 30 C 10.430348 9.878547 4.258801 11.741211 11.246269 31 C 11.773299 11.093286 5.685439 13.068112 12.448831 32 H 2.762544 3.831381 4.305308 3.980932 4.797671 33 H 4.117855 4.453413 3.632037 5.440120 5.703948 34 H 2.948166 4.200641 4.652255 4.234415 5.202571 35 H 4.557078 3.782182 4.045584 5.572173 4.940096 36 H 3.380211 2.937134 5.318561 4.155159 3.786876 37 H 4.559450 4.569076 4.300683 5.512997 5.517437 38 H 3.949048 2.841756 4.896190 4.994367 4.150330 39 H 3.343374 1.079620 6.517736 3.859914 2.142392 40 H 2.146494 3.859172 8.638273 1.078888 3.402966 41 H 3.828962 2.159402 8.837538 3.391557 1.079593 42 H 3.353971 4.695487 7.066791 4.018129 5.210592 43 H 7.544364 8.250334 2.210335 8.890061 9.512598 44 H 5.393438 4.647773 8.085990 5.858487 5.159872 45 H 9.205888 9.448160 2.733119 10.573887 10.793900 46 H 7.340252 6.554619 2.660499 8.578754 7.902925 47 H 11.206769 11.074420 4.640827 12.568404 12.452203 48 H 9.752125 8.752611 4.615231 10.962338 10.065379 21 22 23 24 25 21 C 0.000000 22 C 6.794851 0.000000 23 C 4.761397 8.801247 0.000000 24 C 7.897750 2.531738 9.738493 0.000000 25 C 2.087250 7.657515 5.201909 8.123945 0.000000 26 C 8.912017 3.017549 11.033363 1.399133 9.211095 27 C 8.144888 3.765028 9.693233 1.398743 8.035671 28 C 9.995910 4.397302 12.130001 2.417581 10.092654 29 C 9.316062 4.943856 10.919528 2.418359 9.028104 30 C 10.183273 5.202022 12.082849 2.792499 10.012904 31 C 11.438774 6.605203 13.347853 4.219156 11.126554 32 H 4.767297 4.221139 4.829876 5.677535 5.908267 33 H 3.238136 3.781268 6.088227 4.663603 3.880105 34 H 2.642262 4.407045 5.187302 5.938898 4.126775 35 H 6.316351 4.846947 5.700846 4.826872 6.494388 36 H 5.972327 5.788621 4.296142 6.344580 6.424867 37 H 6.863768 4.692655 5.909356 5.329422 7.510092 38 H 3.744353 5.590720 5.039705 5.600784 3.221234 39 H 4.667692 7.183082 3.362910 7.319405 4.212407 40 H 4.590471 8.503283 2.156440 9.960130 5.817968 41 H 5.634732 9.354095 2.137071 9.741057 5.273031 42 H 1.077113 6.822931 4.896178 8.239803 3.143660 43 H 7.510837 1.076284 9.768626 2.937797 8.441410 44 H 3.128142 8.504648 5.726859 8.733901 1.077067 45 H 8.999028 2.718872 11.276368 2.156666 9.516230 46 H 7.570052 4.027605 8.793656 2.139527 7.359081 47 H 10.825975 5.055028 13.115503 3.397024 10.980387 48 H 9.691016 5.882261 11.071110 3.398115 9.191012 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708876 2.447010 2.446644 1.426658 32 H 6.798887 6.118554 8.060098 7.492984 8.367612 33 H 5.703025 5.019617 6.813380 6.250770 7.054019 34 H 6.926560 6.458938 8.164616 7.770945 8.541781 35 H 6.179495 4.575996 7.105048 5.757860 6.928362 36 H 7.654759 6.269167 8.695753 7.498856 8.631322 37 H 6.517853 5.458018 7.591133 6.698809 7.673533 38 H 6.893537 5.307921 7.760126 6.386429 7.542551 39 H 8.694931 6.927793 9.576783 7.998609 9.270936 40 H 11.122728 10.214138 12.353508 11.538821 12.548574 41 H 11.112802 9.389712 12.037533 10.459825 11.744348 42 H 9.189153 8.640770 10.351859 9.866983 10.664757 43 H 2.907816 4.307817 4.240810 5.305470 5.281129 44 H 9.823834 8.506288 10.604103 9.391150 10.408788 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140774 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372394 3.318447 0.000000 34 H 9.911857 2.561015 1.772582 0.000000 35 H 8.163810 3.051389 4.246990 4.686942 0.000000 36 H 9.900558 2.502253 4.720188 4.512600 1.770709 37 H 8.970827 2.478026 4.895067 4.821554 1.768282 38 H 8.715587 4.021781 2.545519 3.482429 3.454948 39 H 10.417555 4.279219 4.488034 4.651782 3.449030 40 H 13.901905 4.516216 6.118420 4.701562 6.455068 41 H 12.882429 5.766750 6.551514 6.203972 5.486523 42 H 11.966198 4.685986 3.630047 2.540458 6.708436 43 H 6.613988 5.154433 4.596486 5.166902 5.905077 44 H 11.435250 6.842524 4.767329 5.174756 7.103101 45 H 4.570224 6.834380 5.857704 6.893417 6.666085 46 H 4.584428 5.546679 4.583450 6.002987 3.685497 47 H 2.667838 8.937480 7.673682 8.976854 8.132738 48 H 2.667356 8.015639 6.771214 8.334102 5.953142 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935825 4.793014 0.000000 39 H 3.063019 4.609918 2.380271 0.000000 40 H 4.976343 6.180873 5.966167 4.938723 0.000000 41 H 4.437158 6.202118 4.704956 2.493162 4.286208 42 H 6.206788 6.988932 4.556947 5.337472 4.234666 43 H 6.830252 5.665619 6.565833 8.234528 9.341552 44 H 7.102227 8.264602 3.738048 4.568016 6.585552 45 H 7.990466 6.771038 7.381288 9.192131 11.158459 46 H 5.410899 4.801459 4.454241 5.926769 9.462302 47 H 9.691135 8.522484 8.767265 10.625002 13.251744 48 H 7.718598 7.074468 6.512905 7.983344 11.879018 41 42 43 44 45 41 H 0.000000 42 H 6.127760 0.000000 43 H 10.392975 7.469425 0.000000 44 H 5.467082 4.156406 9.292237 0.000000 45 H 11.550012 9.156957 2.243605 10.206036 0.000000 46 H 8.379835 8.125007 4.776837 7.802358 4.282164 47 H 13.082070 11.137119 4.688176 11.499391 2.448148 48 H 10.403723 10.326837 6.323738 9.446205 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901105 0.0620181 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3307901784 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2909747052 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3141. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 1612 988. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3141. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3326 2775. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000637 -0.000003261 -0.000002007 2 9 0.000000400 -0.000003318 -0.000000817 3 9 0.000000128 0.000000048 -0.000000527 4 8 -0.000000218 0.000001354 0.000000637 5 7 -0.000000517 -0.000001725 0.000003017 6 7 0.000000266 0.000000128 -0.000001381 7 7 -0.000000793 -0.000000133 0.000003842 8 7 -0.000000892 -0.000002238 0.000005093 9 7 -0.000000350 0.000004789 0.000000357 10 6 0.000000038 -0.000000272 0.000000003 11 6 0.000000452 -0.000000637 -0.000001858 12 6 -0.000000142 -0.000001871 0.000001334 13 6 0.000000064 -0.000000191 -0.000000124 14 6 0.000000593 0.000001034 -0.000003098 15 6 0.000000452 -0.000001039 -0.000001735 16 6 0.000000208 -0.000001722 -0.000000524 17 6 -0.000000160 0.000001422 0.000000104 18 6 0.000000323 -0.000000680 -0.000001369 19 6 0.000000249 -0.000001677 -0.000000701 20 6 -0.000000102 0.000001526 0.000000033 21 6 -0.000000705 -0.000002769 0.000003643 22 6 0.000000526 -0.000002481 -0.000001646 23 6 0.000000083 -0.000000025 -0.000000428 24 6 0.000000203 0.000000479 -0.000000952 25 6 -0.000001088 -0.000000524 0.000005219 26 6 0.000000232 -0.000000228 -0.000001015 27 6 -0.000000026 0.000002314 -0.000000591 28 6 0.000000084 0.000000886 -0.000000721 29 6 -0.000000109 0.000003430 -0.000000218 30 6 -0.000000058 0.000002730 -0.000000312 31 6 -0.000000448 0.000003796 0.000000164 32 1 0.000000615 -0.000001804 -0.000002371 33 1 -0.000000232 -0.000001621 0.000001646 34 1 0.000000035 -0.000003150 0.000000798 35 1 0.000000398 0.000002192 -0.000002576 36 1 0.000000587 0.000001341 -0.000003183 37 1 0.000000890 0.000000729 -0.000004416 38 1 -0.000000505 0.000001447 0.000001903 39 1 -0.000000270 0.000002616 0.000000473 40 1 0.000000408 -0.000002887 -0.000001017 41 1 -0.000000230 0.000002787 0.000000245 42 1 -0.000000359 -0.000004181 0.000003058 43 1 0.000000586 -0.000003426 -0.000001677 44 1 -0.000001344 0.000000436 0.000006210 45 1 0.000000391 -0.000001628 -0.000001346 46 1 -0.000000077 0.000002846 -0.000000553 47 1 0.000000123 0.000000323 -0.000000704 48 1 -0.000000344 0.000004834 0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006210 RMS 0.000001817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000017 Search for a local minimum. Step number 253 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 253 DE= -3.73D-11 DEPred=-3.59D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 9.67D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-2.49617536D-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= 1.41320465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000939 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 -0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 -0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 -0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 -0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 0.00000 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-0.00000 -3.13968 D102 0.00713 -0.00000 0.00000 -0.00000 -0.00000 0.00713 D103 0.00222 0.00000 0.00000 -0.00000 -0.00000 0.00221 D104 -3.13416 -0.00000 0.00000 -0.00000 -0.00000 -3.13416 D105 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D106 0.00050 -0.00000 0.00000 0.00000 0.00000 0.00051 D107 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D108 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14138 D109 -0.00166 -0.00000 0.00000 0.00000 0.00000 -0.00166 D110 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D111 3.13478 0.00000 0.00000 0.00000 0.00000 3.13479 D112 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D113 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D114 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D115 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D120 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D121 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-9.149378D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747127 -1.563775 2.599338 2 9 0 -3.557637 -0.956637 1.729427 3 9 0 -6.923135 -0.957269 -1.513396 4 8 0 -0.782908 0.324100 -1.209762 5 7 0 -2.191448 1.985870 0.816357 6 7 0 1.565468 -1.040962 0.233158 7 7 0 -1.983734 2.729475 -0.291343 8 7 0 -3.807507 3.454266 0.812089 9 7 0 8.668248 0.759138 -1.745498 10 6 0 -1.504160 -0.181150 -0.113052 11 6 0 -0.862870 -1.542495 0.272642 12 6 0 -1.381601 0.814050 1.060327 13 6 0 -2.968664 -0.393860 -0.487144 14 6 0 -0.774667 -2.470201 -0.935788 15 6 0 0.493709 -1.360426 0.886697 16 6 0 -3.929639 -0.773788 0.442629 17 6 0 -3.407242 -0.212293 -1.795934 18 6 0 2.658687 -0.932241 1.061390 19 6 0 -5.260512 -0.969860 0.133250 20 6 0 -4.733919 -0.398485 -2.159667 21 6 0 -3.287267 2.421182 1.450484 22 6 0 2.399399 -1.179313 2.382281 23 6 0 -5.637030 -0.774490 -1.183370 24 6 0 3.956223 -0.572928 0.480099 25 6 0 -2.977926 3.597060 -0.246051 26 6 0 5.120876 -0.526436 1.254046 27 6 0 4.038298 -0.268134 -0.882562 28 6 0 6.333151 -0.183514 0.688103 29 6 0 5.245856 0.075402 -1.460256 30 6 0 6.401985 0.119869 -0.675899 31 6 0 7.652175 0.472705 -1.265716 32 1 0 -1.515925 -1.984394 1.025779 33 1 0 -0.339408 1.116152 1.146262 34 1 0 -1.705983 0.376717 1.999348 35 1 0 -0.102075 -2.047170 -1.677564 36 1 0 -1.756504 -2.606800 -1.385860 37 1 0 -0.393716 -3.443795 -0.632957 38 1 0 -1.027715 1.260013 -1.300205 39 1 0 -2.679618 0.076321 -2.539469 40 1 0 -5.971670 -1.260283 0.890818 41 1 0 -5.066810 -0.256761 -3.176829 42 1 0 -3.654541 1.967346 2.355644 43 1 0 3.074135 -1.158220 3.220538 44 1 0 -3.100062 4.356502 -0.999978 45 1 0 5.085358 -0.764218 2.307576 46 1 0 3.139069 -0.304093 -1.478870 47 1 0 7.227454 -0.151247 1.293122 48 1 0 5.300274 0.309890 -2.513452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433548 0.000000 3 F 8.724411 4.673594 0.000000 4 O 4.518222 4.240076 6.279848 0.000000 5 N 4.941075 3.370241 6.039759 2.974999 0.000000 6 N 2.557699 5.337803 8.666824 3.075758 4.859656 7 N 5.851977 4.488664 6.283564 2.841004 1.350219 8 N 7.008543 4.512207 5.880192 4.799377 2.183541 9 N 9.328327 12.825414 15.687292 9.476319 11.225015 10 C 3.786424 2.865812 5.650541 1.406505 2.456043 11 C 2.829497 3.118849 6.345017 2.384973 3.809213 12 C 3.543174 2.884122 6.361621 2.398289 1.445177 13 C 4.970128 2.361524 4.124132 2.411467 2.822463 14 C 3.954059 4.139947 6.358164 2.807712 4.993380 15 C 1.743189 4.157721 7.805931 2.976999 4.291003 16 C 5.210337 1.351913 3.580603 3.719903 3.282788 17 C 6.197071 3.606222 3.605042 2.741978 3.624105 18 C 2.533414 6.252164 9.921768 4.310581 5.665618 19 C 6.521200 2.334039 2.340068 4.850459 4.315337 20 C 7.351727 4.101246 2.350015 4.127340 4.583234 21 C 5.785852 3.400084 5.780835 4.212656 1.338818 22 C 1.710243 5.996840 10.106199 5.028927 5.791924 23 C 7.462527 3.583495 1.340296 4.976956 4.846703 24 C 3.971303 7.626673 11.067167 5.110739 6.667411 25 C 6.971835 4.997473 6.157333 4.056982 2.084032 26 C 4.692075 8.702164 12.365378 6.453560 7.744246 27 C 4.963277 8.061932 11.001176 4.868452 6.839341 28 C 6.063136 9.975458 13.460105 7.382267 8.797242 29 C 6.277401 9.420226 12.212845 6.039089 8.009141 30 C 6.748278 10.302355 13.394792 7.207594 8.919410 31 C 8.171021 11.690756 14.647383 8.436577 10.174556 32 H 2.788263 2.391650 6.061379 3.296074 4.032764 33 H 3.236355 3.872148 7.397183 2.524854 2.072510 34 H 3.184846 2.297676 6.429430 3.339645 2.055364 35 H 4.387106 4.973706 6.909536 2.511035 5.181750 36 H 4.820567 3.958804 5.425061 3.093392 5.111903 37 H 3.909441 4.666605 7.042109 3.831607 5.900306 38 H 5.131304 4.526888 6.302203 0.971618 2.522098 39 H 6.390605 4.478995 4.486488 2.329597 3.891819 40 H 6.939263 2.573523 2.603334 5.817728 4.983286 41 H 8.299051 5.180616 2.589144 4.749586 5.407646 42 H 5.648263 2.991858 5.848637 4.864016 2.123768 43 H 2.442403 6.800327 11.063269 6.058186 6.587242 44 H 7.924999 5.990699 6.566251 4.655477 3.121625 45 H 4.420935 8.664447 12.603214 6.927673 7.920771 46 H 4.892849 7.454183 10.083441 3.981074 6.239103 47 H 6.759887 10.823918 14.448716 8.405729 9.670071 48 H 7.098055 9.902964 12.329539 6.221327 8.367940 6 7 8 9 10 6 N 0.000000 7 N 5.204626 0.000000 8 N 7.029303 2.251452 0.000000 9 N 7.589790 10.929844 13.017274 0.000000 10 C 3.206517 2.955253 4.401994 10.345380 0.000000 11 C 2.479904 4.452430 5.824904 10.010625 1.553471 12 C 3.579175 2.420419 3.594076 10.434324 1.543458 13 C 4.636371 3.280799 4.147256 11.761402 1.526422 14 C 2.980838 5.377153 6.881315 10.012637 2.539450 15 C 1.295314 4.924712 6.456569 8.845569 2.526196 16 C 5.505585 4.074078 4.245922 12.878063 2.557920 17 C 5.434312 3.597800 4.517261 12.114605 2.540626 18 C 1.375833 6.065486 7.817625 6.845013 4.390074 19 C 6.827082 4.960104 4.705840 14.160843 3.846156 20 C 6.769097 4.564897 4.953106 13.458443 3.829779 21 C 6.084189 2.197318 1.321159 12.486434 3.520831 22 C 2.309396 6.452809 7.903242 7.752072 4.739282 23 C 7.345307 5.140044 5.021094 14.398228 4.310249 24 C 2.448621 6.839888 8.752372 5.378741 5.506460 25 C 6.510247 1.320293 1.352130 12.080377 4.057653 26 C 3.734686 7.966472 9.785568 4.820146 6.773425 27 C 2.820812 6.752781 8.847867 4.820413 5.596297 28 C 4.865490 8.866532 10.774125 3.501954 7.878153 29 C 4.202282 7.789571 9.926915 3.501660 6.887923 30 C 5.056264 8.790802 10.842787 2.586243 7.931868 31 C 6.448706 9.944503 12.022117 1.159586 9.251736 32 H 3.318629 4.916728 5.905593 10.905243 2.132783 33 H 3.019181 2.715387 4.195969 9.467185 2.150701 34 H 3.978899 3.295434 3.911176 11.036067 2.194125 35 H 2.728372 5.317761 7.084800 9.208612 2.809905 36 H 4.013548 5.452103 6.765656 10.960580 2.750907 37 H 3.219032 6.383895 7.831051 10.050949 3.485432 38 H 3.790816 2.022645 4.123564 9.719097 1.926988 39 H 5.191969 3.546484 4.890357 11.396082 2.708411 40 H 7.568954 5.763619 5.188137 15.011842 4.704352 41 H 7.498673 5.171943 5.591872 13.846753 4.699460 42 H 6.387751 3.221642 2.148695 13.043399 3.915947 43 H 3.348770 7.282137 8.627436 7.722167 5.747023 44 H 7.240194 2.096561 2.144317 12.328420 4.891199 45 H 4.095048 8.302549 9.955658 5.620064 7.044228 46 H 2.439310 6.070903 8.223665 5.636787 4.841502 47 H 5.828653 9.780341 11.619014 3.483949 8.844167 48 H 4.828813 7.990552 10.193036 3.483507 7.232106 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053866 0.000000 15 C 1.500173 2.876678 3.848340 2.482304 0.000000 16 C 3.166209 3.065172 1.390071 3.838190 4.484122 17 C 3.538682 3.648949 1.392209 3.573296 4.871564 18 C 3.660041 4.401529 5.861305 4.259338 2.213818 19 C 4.436958 4.368954 2.443201 4.849399 5.816467 20 C 4.712739 4.803815 2.431764 4.633094 6.126480 21 C 4.793301 2.523224 3.432254 5.994420 5.377191 22 C 3.901907 4.474038 6.137316 4.769767 2.429245 23 C 5.049990 5.066193 2.783843 5.155511 6.497265 24 C 4.920036 5.545515 6.994404 5.290152 3.574140 25 C 5.581893 3.464105 3.998206 6.491667 6.157275 26 C 6.148232 6.642036 8.275868 6.582631 4.716054 27 C 5.194222 5.858433 7.019236 5.293068 4.109439 28 C 7.334996 7.787881 9.378125 7.641142 5.960172 29 C 6.552638 7.128963 8.285257 6.557580 5.491147 30 C 7.512743 8.005034 9.386619 7.634156 6.288140 31 C 8.884456 9.334671 10.684537 8.932033 7.696550 32 H 1.090399 2.801878 2.632335 2.152491 2.108864 33 H 2.847038 1.088493 3.444001 4.169689 2.625813 34 H 2.715829 1.085470 2.893233 4.193723 3.015676 35 H 2.153325 4.161707 3.516797 1.086999 2.720664 36 H 2.163783 4.222155 2.678456 1.088682 3.432408 37 H 2.157582 4.687469 3.994211 1.088447 2.727141 38 H 3.217930 2.428216 2.676499 3.756505 3.736840 39 H 3.718751 3.897131 2.125242 3.561658 4.885986 40 H 5.153796 5.039873 3.415774 5.639967 6.466155 41 H 5.587940 5.716721 3.414003 5.323915 6.974933 42 H 4.944826 2.859055 3.758612 6.230491 5.517232 43 H 4.933332 5.330097 7.130678 5.814604 3.485154 44 H 6.436050 4.443752 4.779770 7.212173 7.011276 45 H 6.334673 6.772600 8.533164 6.911561 4.843305 46 H 4.540589 5.304170 6.188374 4.506028 3.702658 47 H 8.272260 8.666130 10.353214 8.624357 6.853511 48 H 7.012702 7.594308 8.542630 6.864608 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619216 6.743746 0.000000 19 C 1.380356 2.780337 7.973492 0.000000 20 C 2.749484 1.388180 8.081505 2.420999 0.000000 21 C 3.411194 4.181962 6.837486 4.138594 4.803801 22 C 6.632001 7.218704 1.368586 7.986004 8.492539 23 C 2.357765 2.379759 8.595508 1.383266 1.382079 24 C 7.888509 7.715633 1.466494 9.231797 9.083907 25 C 4.525964 4.134927 7.348155 5.119651 4.765482 26 C 9.090182 9.062553 2.502832 10.451126 10.430091 27 C 8.093197 7.501561 2.474533 9.380414 8.865652 28 C 10.282682 10.052190 3.768504 11.633540 11.429613 29 C 9.409134 8.664383 3.750664 10.677809 10.015471 30 C 10.430350 9.878549 4.258801 11.741213 11.246271 31 C 11.773301 11.093288 5.685439 13.068113 12.448833 32 H 2.762543 3.831381 4.305309 3.980932 4.797672 33 H 4.117855 4.453413 3.632037 5.440120 5.703948 34 H 2.948166 4.200641 4.652256 4.234415 5.202571 35 H 4.557079 3.782183 4.045583 5.572173 4.940097 36 H 3.380210 2.937134 5.318561 4.155158 3.786876 37 H 4.559449 4.569076 4.300684 5.512997 5.517437 38 H 3.949048 2.841756 4.896189 4.994367 4.150330 39 H 3.343374 1.079620 6.517736 3.859914 2.142392 40 H 2.146494 3.859172 8.638273 1.078888 3.402966 41 H 3.828962 2.159402 8.837538 3.391557 1.079593 42 H 3.353970 4.695485 7.066792 4.018128 5.210590 43 H 7.544363 8.250334 2.210335 8.890060 9.512597 44 H 5.393439 4.647772 8.085990 5.858488 5.159871 45 H 9.205884 9.448156 2.733119 10.573883 10.793897 46 H 7.340259 6.554627 2.660499 8.578761 7.902932 47 H 11.206767 11.074418 4.640827 12.568402 12.452201 48 H 9.752132 8.752619 4.615231 10.962344 10.065386 21 22 23 24 25 21 C 0.000000 22 C 6.794850 0.000000 23 C 4.761395 8.801247 0.000000 24 C 7.897752 2.531738 9.738493 0.000000 25 C 2.087250 7.657512 5.201908 8.123947 0.000000 26 C 8.912010 3.017549 11.033362 1.399133 9.211086 27 C 8.144901 3.765028 9.693237 1.398743 8.035687 28 C 9.995905 4.397302 12.130000 2.417581 10.092648 29 C 9.316076 4.943856 10.919532 2.418359 9.028120 30 C 10.183278 5.202022 12.082851 2.792499 10.012909 31 C 11.438780 6.605202 13.347855 4.219156 11.126560 32 H 4.767297 4.221140 4.829877 5.677535 5.908267 33 H 3.238136 3.781265 6.088227 4.663605 3.880105 34 H 2.642262 4.407043 5.187302 5.938899 4.126775 35 H 6.316351 4.846947 5.700847 4.826871 6.494388 36 H 5.972326 5.788622 4.296142 6.344580 6.424866 37 H 6.863768 4.692657 5.909355 5.329422 7.510091 38 H 3.744353 5.590718 5.039706 5.600785 3.221235 39 H 4.667690 7.183082 3.362910 7.319406 4.212405 40 H 4.590471 8.503283 2.156440 9.960131 5.817968 41 H 5.634729 9.354095 2.137071 9.741058 5.273029 42 H 1.077113 6.822929 4.896177 8.239805 3.143660 43 H 7.510835 1.076284 9.768625 2.937796 8.441408 44 H 3.128142 8.504646 5.726859 8.733903 1.077067 45 H 8.999012 2.718871 11.276365 2.156666 9.516212 46 H 7.570075 4.027606 8.793662 2.139527 7.359107 47 H 10.825965 5.055027 13.115501 3.397024 10.980375 48 H 9.691037 5.882261 11.071116 3.398115 9.191038 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708875 2.447010 2.446644 1.426657 32 H 6.798888 6.118554 8.060099 7.492984 8.367612 33 H 5.703018 5.019630 6.813376 6.250781 7.054022 34 H 6.926555 6.458947 8.164613 7.770953 8.541784 35 H 6.179498 4.575990 7.105050 5.757856 6.928361 36 H 7.654762 6.269162 8.695756 7.498852 8.631322 37 H 6.517860 5.458010 7.591138 6.698802 7.673533 38 H 6.893532 5.307932 7.760122 6.386440 7.542555 39 H 8.694929 6.927798 9.576782 7.998615 9.270939 40 H 11.122726 10.214141 12.353507 11.538825 12.548576 41 H 11.112800 9.389716 12.037532 10.459829 11.744350 42 H 9.189147 8.640782 10.351854 9.866996 10.664762 43 H 2.907815 4.307817 4.240809 5.305471 5.281128 44 H 9.823825 8.506305 10.604097 9.391167 10.408793 45 H 1.080614 3.394026 2.125299 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140774 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372399 3.318447 0.000000 34 H 9.911860 2.561016 1.772582 0.000000 35 H 8.163809 3.051389 4.246990 4.686942 0.000000 36 H 9.900557 2.502253 4.720188 4.512600 1.770709 37 H 8.970826 2.478025 4.895067 4.821554 1.768282 38 H 8.715591 4.021781 2.545519 3.482429 3.454948 39 H 10.417558 4.279220 4.488034 4.651781 3.449032 40 H 13.901907 4.516216 6.118420 4.701563 6.455069 41 H 12.882431 5.766751 6.551514 6.203972 5.486524 42 H 11.966203 4.685986 3.630047 2.540458 6.708436 43 H 6.613988 5.154433 4.596484 5.166901 5.905078 44 H 11.435256 6.842524 4.767329 5.174756 7.103102 45 H 4.570223 6.834381 5.857689 6.893406 6.666091 46 H 4.584428 5.546679 4.583472 6.003002 3.685486 47 H 2.667837 8.937481 7.673674 8.976848 8.132742 48 H 2.667356 8.015639 6.771231 8.334114 5.953135 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935824 4.793014 0.000000 39 H 3.063020 4.609919 2.380270 0.000000 40 H 4.976343 6.180872 5.966168 4.938723 0.000000 41 H 4.437158 6.202119 4.704956 2.493162 4.286208 42 H 6.206787 6.988931 4.556947 5.337470 4.234665 43 H 6.830253 5.665621 6.565831 8.234528 9.341552 44 H 7.102226 8.264601 3.738048 4.568014 6.585553 45 H 7.990473 6.771050 7.381277 9.192127 11.158456 46 H 5.410891 4.801444 4.454260 5.926778 9.462308 47 H 9.691139 8.522493 8.767258 10.625000 13.251742 48 H 7.718592 7.074457 6.512921 7.983352 11.879024 41 42 43 44 45 41 H 0.000000 42 H 6.127758 0.000000 43 H 10.392974 7.469423 0.000000 44 H 5.467081 4.156406 9.292234 0.000000 45 H 11.550009 9.156942 2.243603 10.206017 0.000000 46 H 8.379842 8.125027 4.776838 7.802386 4.282164 47 H 13.082068 11.137109 4.688175 11.499378 2.448147 48 H 10.403729 10.326856 6.323739 9.446232 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901106 0.0620181 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3307113250 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2908958513 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2919. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1295 811. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2919. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3632 238. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000611 -0.000003234 -0.000001994 2 9 0.000000391 -0.000003313 -0.000000867 3 9 0.000000069 0.000000042 -0.000000556 4 8 -0.000000234 0.000001423 0.000000621 5 7 -0.000000688 -0.000001811 0.000003100 6 7 0.000000233 0.000000115 -0.000001354 7 7 -0.000000739 -0.000000143 0.000003924 8 7 -0.000000866 -0.000002248 0.000005105 9 7 -0.000000367 0.000004768 0.000000364 10 6 -0.000000015 -0.000000309 0.000000046 11 6 0.000000443 -0.000000635 -0.000001846 12 6 -0.000000137 -0.000001856 0.000001323 13 6 0.000000010 -0.000000204 -0.000000089 14 6 0.000000587 0.000001041 -0.000003068 15 6 0.000000529 -0.000001035 -0.000001778 16 6 0.000000288 -0.000001682 -0.000000568 17 6 -0.000000090 0.000001418 0.000000179 18 6 0.000000282 -0.000000651 -0.000001420 19 6 0.000000246 -0.000001674 -0.000000709 20 6 -0.000000096 0.000001533 -0.000000016 21 6 -0.000000508 -0.000002802 0.000003605 22 6 0.000000510 -0.000002535 -0.000001604 23 6 0.000000108 -0.000000041 -0.000000325 24 6 0.000000155 0.000000482 -0.000001032 25 6 -0.000001183 -0.000000459 0.000005129 26 6 0.000000285 -0.000000233 -0.000000994 27 6 -0.000000001 0.000002342 -0.000000608 28 6 0.000000114 0.000000891 -0.000000830 29 6 -0.000000068 0.000003443 -0.000000134 30 6 -0.000000066 0.000002718 -0.000000323 31 6 -0.000000467 0.000003823 0.000000181 32 1 0.000000625 -0.000001804 -0.000002370 33 1 -0.000000240 -0.000001622 0.000001639 34 1 0.000000042 -0.000003143 0.000000776 35 1 0.000000398 0.000002195 -0.000002582 36 1 0.000000587 0.000001336 -0.000003189 37 1 0.000000896 0.000000719 -0.000004424 38 1 -0.000000488 0.000001429 0.000001889 39 1 -0.000000270 0.000002611 0.000000459 40 1 0.000000417 -0.000002882 -0.000001020 41 1 -0.000000242 0.000002785 0.000000228 42 1 -0.000000363 -0.000004169 0.000003029 43 1 0.000000601 -0.000003427 -0.000001661 44 1 -0.000001349 0.000000450 0.000006199 45 1 0.000000386 -0.000001669 -0.000001312 46 1 -0.000000089 0.000002870 -0.000000537 47 1 0.000000115 0.000000291 -0.000000702 48 1 -0.000000359 0.000004856 0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006199 RMS 0.000001818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000038 Search for a local minimum. Step number 254 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 254 Trust test= 0.00D+00 RLast= 2.99D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-2.94623916D-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= 1.41320466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004852 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 -0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 -0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 -0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 -0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 -0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 -0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 -0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 -0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 -0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 -0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 -0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 0.00000 0.00000 0.00000 0.00000 1.86440 A3 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A4 1.91285 -0.00000 0.00000 -0.00000 -0.00000 1.91285 A5 2.26836 0.00000 0.00000 0.00000 0.00000 2.26836 A6 1.95327 -0.00000 0.00000 -0.00000 -0.00000 1.95327 A7 1.79047 0.00000 0.00000 0.00000 0.00000 1.79047 A8 1.79172 0.00000 0.00000 0.00000 0.00000 1.79172 A9 1.87203 -0.00000 0.00000 0.00000 0.00000 1.87204 A10 1.89699 -0.00000 0.00000 -0.00000 -0.00000 1.89699 A11 1.92939 0.00000 0.00000 -0.00000 -0.00000 1.92939 A12 1.92145 0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91219 -0.00000 0.00000 0.00000 0.00000 1.91219 A14 1.93088 -0.00000 0.00000 0.00000 0.00000 1.93088 A15 1.93906 -0.00000 0.00000 0.00000 0.00000 1.93906 A16 1.94826 0.00000 0.00000 -0.00000 -0.00000 1.94826 A17 1.85396 0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92373 -0.00000 0.00000 0.00000 0.00000 1.92373 A19 1.91261 0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.88394 -0.00000 0.00000 -0.00000 -0.00000 1.88394 A21 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A22 1.90162 0.00000 0.00000 -0.00000 -0.00000 1.90162 A23 1.88101 0.00000 0.00000 -0.00000 -0.00000 1.88101 A24 1.89126 0.00000 0.00000 -0.00000 -0.00000 1.89125 A25 1.95427 0.00000 0.00000 0.00000 0.00000 1.95427 A26 1.90673 -0.00000 0.00000 0.00000 0.00000 1.90673 A27 2.13819 -0.00000 0.00000 -0.00000 -0.00000 2.13819 A28 2.11118 0.00000 0.00000 0.00000 0.00000 2.11118 A29 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 A30 1.91725 0.00000 0.00000 -0.00000 -0.00000 1.91725 A31 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 A32 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A33 1.90154 -0.00000 0.00000 -0.00000 -0.00000 1.90154 A34 1.89801 -0.00000 0.00000 -0.00000 -0.00000 1.89801 A35 1.89487 -0.00000 0.00000 -0.00000 -0.00000 1.89487 A36 1.98688 0.00000 0.00000 0.00000 0.00000 1.98688 A37 2.11701 -0.00000 0.00000 0.00000 0.00000 2.11701 A38 2.17928 0.00000 0.00000 -0.00000 -0.00000 2.17928 A39 2.07532 -0.00000 0.00000 -0.00000 -0.00000 2.07532 A40 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04814 A41 2.15969 0.00000 0.00000 0.00000 0.00000 2.15969 A42 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A43 2.06007 0.00000 0.00000 0.00000 0.00000 2.06007 A44 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A45 2.00006 0.00000 0.00000 0.00000 0.00000 2.00006 A46 2.07577 0.00000 0.00000 -0.00000 -0.00000 2.07577 A47 2.20735 -0.00000 0.00000 0.00000 0.00000 2.20735 A48 2.04396 -0.00000 0.00000 -0.00000 -0.00000 2.04396 A49 2.11342 -0.00000 0.00000 -0.00000 -0.00000 2.11342 A50 2.12580 0.00000 0.00000 0.00000 0.00000 2.12580 A51 2.06677 -0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12228 0.00000 0.00000 0.00000 0.00000 2.12228 A53 2.09413 0.00000 0.00000 -0.00000 -0.00000 2.09413 A54 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A55 2.14138 -0.00000 0.00000 0.00000 0.00000 2.14138 A56 2.21589 -0.00000 0.00000 -0.00000 -0.00000 2.21589 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10740 0.00000 0.00000 0.00000 0.00000 2.10740 A59 2.25156 0.00000 0.00000 -0.00000 -0.00000 2.25156 A60 2.06724 0.00000 0.00000 0.00000 0.00000 2.06724 A61 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A62 2.13285 -0.00000 0.00000 0.00000 0.00000 2.13285 A63 2.12396 0.00000 0.00000 0.00000 0.00000 2.12396 A64 2.08457 0.00000 0.00000 -0.00000 -0.00000 2.08457 A65 2.07465 -0.00000 0.00000 0.00000 0.00000 2.07466 A66 2.00363 -0.00000 0.00000 -0.00000 -0.00000 2.00363 A67 2.12317 0.00000 0.00000 0.00000 0.00000 2.12317 A68 2.15637 0.00000 0.00000 -0.00000 -0.00000 2.15637 A69 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10857 A70 2.09974 0.00000 0.00000 -0.00000 -0.00000 2.09974 A71 2.07486 0.00000 0.00000 0.00000 0.00000 2.07486 A72 2.10908 -0.00000 0.00000 -0.00000 -0.00000 2.10908 A73 2.07370 -0.00000 0.00000 -0.00000 -0.00000 2.07370 A74 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A75 2.09040 0.00000 0.00000 -0.00000 -0.00000 2.09040 A76 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A77 2.09308 0.00000 0.00000 0.00000 0.00000 2.09308 A78 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A79 2.10072 -0.00000 0.00000 -0.00000 -0.00000 2.10072 A80 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A81 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A82 2.09419 -0.00000 0.00000 -0.00000 -0.00000 2.09419 A83 2.09518 -0.00000 0.00000 -0.00000 -0.00000 2.09518 A84 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 A85 3.14202 0.00000 0.00000 0.00000 0.00000 3.14203 D1 0.00568 -0.00000 0.00000 -0.00000 -0.00000 0.00568 D2 -3.13060 -0.00000 0.00000 -0.00000 -0.00000 -3.13061 D3 -0.00497 0.00000 0.00000 0.00000 0.00000 -0.00497 D4 3.13809 0.00000 0.00000 -0.00001 -0.00001 3.13808 D5 -2.89022 -0.00000 0.00000 0.00000 0.00000 -2.89022 D6 -0.81325 0.00000 0.00000 0.00000 0.00000 -0.81325 D7 1.30911 0.00000 0.00000 0.00000 0.00000 1.30911 D8 3.02681 -0.00000 0.00000 0.00000 0.00000 3.02682 D9 0.01442 -0.00000 0.00000 -0.00000 -0.00000 0.01442 D10 -1.01124 0.00000 0.00000 -0.00000 -0.00000 -1.01124 D11 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0.00001 0.00713 D103 0.00221 -0.00000 0.00000 0.00000 0.00000 0.00222 D104 -3.13416 0.00000 0.00000 0.00001 0.00001 -3.13415 D105 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D106 0.00051 0.00000 0.00000 -0.00000 -0.00000 0.00050 D107 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D108 -3.14138 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D109 -0.00166 0.00000 0.00000 -0.00000 -0.00000 -0.00167 D110 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D111 3.13479 -0.00000 0.00000 -0.00001 -0.00001 3.13478 D112 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D113 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D114 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D115 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D120 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000327 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.230400D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563774 2.599351 2 9 0 -3.557638 -0.956616 1.729433 3 9 0 -6.923132 -0.957277 -1.513395 4 8 0 -0.782904 0.324084 -1.209766 5 7 0 -2.191442 1.985875 0.816336 6 7 0 1.565466 -1.040962 0.233170 7 7 0 -1.983725 2.729469 -0.291370 8 7 0 -3.807495 3.454276 0.812056 9 7 0 8.668231 0.759166 -1.745503 10 6 0 -1.504157 -0.181156 -0.113052 11 6 0 -0.862872 -1.542498 0.272657 12 6 0 -1.381597 0.814055 1.060319 13 6 0 -2.968662 -0.393865 -0.487143 14 6 0 -0.774671 -2.470216 -0.935764 15 6 0 0.493708 -1.360426 0.886711 16 6 0 -3.929639 -0.773779 0.442633 17 6 0 -3.407236 -0.212313 -1.795936 18 6 0 2.658686 -0.932244 1.061399 19 6 0 -5.260512 -0.969852 0.133255 20 6 0 -4.733914 -0.398507 -2.159668 21 6 0 -3.287258 2.421197 1.450461 22 6 0 2.399401 -1.179316 2.382291 23 6 0 -5.637027 -0.774497 -1.183368 24 6 0 3.956220 -0.572928 0.480105 25 6 0 -2.977915 3.597057 -0.246087 26 6 0 5.120891 -0.526522 1.254030 27 6 0 4.038272 -0.268042 -0.882537 28 6 0 6.333163 -0.183592 0.688084 29 6 0 5.245827 0.075502 -1.460233 30 6 0 6.401974 0.119885 -0.675899 31 6 0 7.652160 0.472729 -1.265719 32 1 0 -1.515928 -1.984387 1.025798 33 1 0 -0.339404 1.116156 1.146250 34 1 0 -1.705980 0.376731 1.999344 35 1 0 -0.102081 -2.047192 -1.677545 36 1 0 -1.756508 -2.606821 -1.385832 37 1 0 -0.393718 -3.443807 -0.632924 38 1 0 -1.027709 1.259997 -1.300217 39 1 0 -2.679611 0.076289 -2.539473 40 1 0 -5.971671 -1.260264 0.890825 41 1 0 -5.066803 -0.256794 -3.176833 42 1 0 -3.654534 1.967370 2.355625 43 1 0 3.074138 -1.158217 3.220546 44 1 0 -3.100049 4.356492 -1.000020 45 1 0 5.085389 -0.764383 2.307542 46 1 0 3.139029 -0.303937 -1.478828 47 1 0 7.227480 -0.151394 1.293084 48 1 0 5.300228 0.310063 -2.513414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433555 0.000000 3 F 8.724415 4.673594 0.000000 4 O 4.518227 4.240075 6.279847 0.000000 5 N 4.941087 3.370235 6.039758 2.974999 0.000000 6 N 2.557699 5.337801 8.666821 3.075753 4.859648 7 N 5.851988 4.488660 6.283565 2.841003 1.350219 8 N 7.008555 4.512203 5.880197 4.799377 2.183541 9 N 9.328327 12.825403 15.687277 9.476300 11.224987 10 C 3.786429 2.865811 5.650541 1.406505 2.456042 11 C 2.829497 3.118850 6.345016 2.384974 3.809212 12 C 3.543185 2.884119 6.361622 2.398288 1.445178 13 C 4.970133 2.361524 4.124132 2.411467 2.822462 14 C 3.954054 4.139948 6.358162 2.807714 4.993380 15 C 1.743190 4.157722 7.805931 2.976999 4.291003 16 C 5.210343 1.351913 3.580603 3.719902 3.282784 17 C 6.197075 3.606222 3.605042 2.741977 3.624107 18 C 2.533414 6.252164 9.921766 4.310579 5.665617 19 C 6.521205 2.334039 2.340068 4.850459 4.315335 20 C 7.351730 4.101246 2.350015 4.127339 4.583235 21 C 5.785863 3.400080 5.780840 4.212657 1.338817 22 C 1.710243 5.996844 10.106201 5.028931 5.791933 23 C 7.462530 3.583495 1.340296 4.976955 4.846702 24 C 3.971303 7.626670 11.067162 5.110733 6.667403 25 C 6.971846 4.997469 6.157335 4.056982 2.084033 26 C 4.692077 8.702176 12.365383 6.453574 7.744284 27 C 4.963275 8.061909 11.001155 4.868412 6.839273 28 C 6.063137 9.975466 13.460106 7.382275 8.797268 29 C 6.277399 9.420204 12.212822 6.039050 8.009073 30 C 6.748278 10.302347 13.394780 7.207579 8.919388 31 C 8.171021 11.690746 14.647369 8.436559 10.174530 32 H 2.788262 2.391652 6.061379 3.296075 4.032762 33 H 3.236368 3.872147 7.397183 2.524853 2.072510 34 H 3.184856 2.297674 6.429431 3.339645 2.055364 35 H 4.387105 4.973705 6.909530 2.511034 5.181747 36 H 4.820563 3.958804 5.425059 3.093398 5.111904 37 H 3.909431 4.666610 7.042110 3.831608 5.900306 38 H 5.131311 4.526886 6.302203 0.971618 2.522097 39 H 6.390607 4.478994 4.486488 2.329597 3.891823 40 H 6.939267 2.573522 2.603336 5.817727 4.983282 41 H 8.299053 5.180615 2.589143 4.749585 5.407649 42 H 5.648275 2.991855 5.848642 4.864017 2.123768 43 H 2.442404 6.800332 11.063272 6.058189 6.587251 44 H 7.925011 5.990694 6.566252 4.655477 3.121626 45 H 4.420938 8.664473 12.603228 6.927704 7.920851 46 H 4.892844 7.454145 10.083409 3.981000 6.238985 47 H 6.759890 10.823935 14.448723 8.405747 9.670124 48 H 7.098052 9.902930 12.329506 6.221269 8.367837 6 7 8 9 10 6 N 0.000000 7 N 5.204618 0.000000 8 N 7.029295 2.251451 0.000000 9 N 7.589788 10.929810 13.017237 0.000000 10 C 3.206513 2.955253 4.401995 10.345365 0.000000 11 C 2.479903 4.452431 5.824904 10.010621 1.553470 12 C 3.579168 2.420420 3.594077 10.434303 1.543458 13 C 4.636367 3.280799 4.147259 11.761386 1.526421 14 C 2.980841 5.377154 6.881316 10.012641 2.539449 15 C 1.295314 4.924712 6.456568 8.845566 2.526196 16 C 5.505582 4.074075 4.245921 12.878050 2.557919 17 C 5.434307 3.597803 4.517268 12.114587 2.540626 18 C 1.375832 6.065485 7.817623 6.845012 4.390072 19 C 6.827080 4.960103 4.705841 14.160830 3.846155 20 C 6.769092 4.564900 4.953114 13.458425 3.829779 21 C 6.084182 2.197318 1.321159 12.486402 3.520832 22 C 2.309396 6.452818 7.903251 7.752072 4.739286 23 C 7.345303 5.140044 5.021099 14.398212 4.310248 24 C 2.448619 6.839879 8.752362 5.378741 5.506454 25 C 6.510240 1.320293 1.352130 12.080339 4.057654 26 C 3.734683 7.966512 9.785611 4.820146 6.773438 27 C 2.820812 6.752703 8.847789 4.820413 5.596265 28 C 4.865487 8.866559 10.774154 3.501953 7.878160 29 C 4.202281 7.789493 9.926835 3.501660 6.887892 30 C 5.056262 8.790776 10.842760 2.586243 7.931856 31 C 6.448703 9.944472 12.022083 1.159586 9.251722 32 H 3.318629 4.916727 5.905593 10.905241 2.132783 33 H 3.019173 2.715386 4.195968 9.467162 2.150700 34 H 3.978893 3.295434 3.911176 11.036050 2.194126 35 H 2.728377 5.317759 7.084798 9.208617 2.809902 36 H 4.013551 5.452106 6.765660 10.960585 2.750909 37 H 3.219034 6.383895 7.831053 10.050957 3.485432 38 H 3.790810 2.022644 4.123563 9.719072 1.926989 39 H 5.191963 3.546490 4.890365 11.396062 2.708411 40 H 7.568952 5.763616 5.188136 15.011830 4.704351 41 H 7.498668 5.171947 5.591882 13.846733 4.699459 42 H 6.387744 3.221642 2.148695 13.043371 3.915948 43 H 3.348770 7.282145 8.627444 7.722168 5.747027 44 H 7.240187 2.096562 2.144317 12.328378 4.891200 45 H 4.095043 8.302634 9.955750 5.620065 7.044257 46 H 2.439312 6.070767 8.223534 5.636788 4.841446 47 H 5.828649 9.780397 11.619076 3.483948 8.844184 48 H 4.828813 7.990430 10.192912 3.483507 7.232060 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053865 0.000000 15 C 1.500173 2.876677 3.848339 2.482304 0.000000 16 C 3.166209 3.065170 1.390071 3.838190 4.484122 17 C 3.538680 3.648950 1.392209 3.573293 4.871562 18 C 3.660040 4.401528 5.861304 4.259338 2.213818 19 C 4.436958 4.368953 2.443202 4.849399 5.816467 20 C 4.712737 4.803816 2.431764 4.633090 6.126478 21 C 4.793302 2.523224 3.432257 5.994421 5.377191 22 C 3.901907 4.474046 6.137319 4.769763 2.429245 23 C 5.049989 5.066193 2.783843 5.155509 6.497264 24 C 4.920035 5.545508 6.994399 5.290152 3.574139 25 C 5.581893 3.464106 3.998207 6.491668 6.157275 26 C 6.148229 6.642065 8.275877 6.582613 4.716052 27 C 5.194220 5.858379 7.019209 5.293092 4.109438 28 C 7.334993 7.787899 9.378129 7.641128 5.960170 29 C 6.552635 7.128912 8.285230 6.557602 5.491145 30 C 7.512740 8.005017 9.386607 7.634159 6.288138 31 C 8.884453 9.334652 10.684522 8.932036 7.696548 32 H 1.090399 2.801877 2.632335 2.152491 2.108864 33 H 2.847038 1.088493 3.444000 4.169689 2.625813 34 H 2.715828 1.085470 2.893234 4.193722 3.015675 35 H 2.153325 4.161706 3.516793 1.086999 2.720666 36 H 2.163783 4.222156 2.678457 1.088682 3.432408 37 H 2.157582 4.687468 3.994212 1.088447 2.727139 38 H 3.217931 2.428215 2.676499 3.756506 3.736840 39 H 3.718749 3.897132 2.125242 3.561653 4.885984 40 H 5.153796 5.039871 3.415773 5.639966 6.466155 41 H 5.587938 5.716722 3.414003 5.323911 6.974931 42 H 4.944826 2.859055 3.758615 6.230491 5.517232 43 H 4.933332 5.330105 7.130682 5.814601 3.485154 44 H 6.436051 4.443753 4.779770 7.212175 7.011276 45 H 6.334669 6.772662 8.533187 6.911527 4.843301 46 H 4.540588 5.304076 6.188328 4.506077 3.702656 47 H 8.272257 8.666168 10.353227 8.624333 6.853509 48 H 7.012700 7.594232 8.542589 6.864643 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619215 6.743744 0.000000 19 C 1.380356 2.780337 7.973492 0.000000 20 C 2.749483 1.388180 8.081503 2.420999 0.000000 21 C 3.411194 4.181968 6.837484 4.138596 4.803808 22 C 6.632004 7.218706 1.368586 7.986007 8.492540 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888505 7.715626 1.466493 9.231793 9.083900 25 C 4.525962 4.134931 7.348154 5.119650 4.765486 26 C 9.090192 9.062559 2.502832 10.451135 10.430096 27 C 8.093173 7.501533 2.474532 9.380393 8.865626 28 C 10.282688 10.052191 3.768504 11.633544 11.429613 29 C 9.409110 8.664354 3.750663 10.677787 10.015444 30 C 10.430339 9.878535 4.258800 11.741203 11.246257 31 C 11.773288 11.093271 5.685438 13.068101 12.448816 32 H 2.762545 3.831380 4.305308 3.980933 4.797671 33 H 4.117854 4.453413 3.632036 5.440119 5.703948 34 H 2.948166 4.200642 4.652255 4.234415 5.202572 35 H 4.557076 3.782175 4.045586 5.572170 4.940089 36 H 3.380211 2.937133 5.318561 4.155158 3.786874 37 H 4.559452 4.569074 4.300680 5.513000 5.517436 38 H 3.949047 2.841757 4.896188 4.994366 4.150331 39 H 3.343374 1.079620 6.517733 3.859915 2.142392 40 H 2.146494 3.859172 8.638273 1.078888 3.402966 41 H 3.828962 2.159402 8.837535 3.391557 1.079593 42 H 3.353971 4.695491 7.066791 4.018130 5.210595 43 H 7.544368 8.250336 2.210335 8.890064 9.512599 44 H 5.393436 4.647777 8.085989 5.858486 5.159875 45 H 9.205906 9.448174 2.733118 10.573903 10.793912 46 H 7.340220 6.554581 2.660498 8.578726 7.902893 47 H 11.206781 11.074427 4.640827 12.568414 12.452209 48 H 9.752096 8.752576 4.615230 10.962311 10.065347 21 22 23 24 25 21 C 0.000000 22 C 6.794858 0.000000 23 C 4.761400 8.801249 0.000000 24 C 7.897743 2.531739 9.738488 0.000000 25 C 2.087251 7.657522 5.201909 8.123937 0.000000 26 C 8.912049 3.017552 11.033368 1.399133 9.211130 27 C 8.144832 3.765026 9.693214 1.398743 8.035605 28 C 9.995931 4.397304 12.130002 2.417581 10.092678 29 C 9.316006 4.943854 10.919508 2.418359 9.028036 30 C 10.183254 5.202022 12.082839 2.792499 10.012881 31 C 11.438751 6.605202 13.347840 4.219156 11.126526 32 H 4.767297 4.221139 4.829876 5.677534 5.908267 33 H 3.238135 3.781275 6.088226 4.663597 3.880105 34 H 2.642262 4.407050 5.187303 5.938893 4.126776 35 H 6.316350 4.846947 5.700841 4.826874 6.494386 36 H 5.972329 5.788619 4.296141 6.344581 6.424870 37 H 6.863770 4.692649 5.909356 5.329422 7.510092 38 H 3.744353 5.590724 5.039705 5.600777 3.221234 39 H 4.667698 7.183082 3.362910 7.319398 4.212412 40 H 4.590470 8.503286 2.156441 9.960127 5.817965 41 H 5.634737 9.354096 2.137071 9.741051 5.273035 42 H 1.077113 6.822938 4.896181 8.239797 3.143660 43 H 7.510843 1.076284 9.768628 2.937797 8.441417 44 H 3.128142 8.504655 5.726860 8.733893 1.077067 45 H 8.999096 2.718876 11.276381 2.156665 9.516305 46 H 7.569957 4.027601 8.793627 2.139527 7.358968 47 H 10.826020 5.055031 13.115510 3.397024 10.980438 48 H 9.690929 5.882258 11.071081 3.398115 9.190906 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798884 6.118556 8.060096 7.492985 8.367611 33 H 5.703055 5.019565 6.813399 6.250721 7.054003 34 H 6.926582 6.458902 8.164630 7.770910 8.541769 35 H 6.179483 4.576018 7.105038 5.757879 6.928366 36 H 7.654746 6.269185 8.695743 7.498873 8.631325 37 H 6.517826 5.458052 7.591112 6.698839 7.673538 38 H 6.893555 5.307874 7.760136 6.386382 7.542534 39 H 8.694934 6.927767 9.576782 7.998583 9.270922 40 H 11.122735 10.214122 12.353512 11.538804 12.548567 41 H 11.112804 9.389692 12.037531 10.459802 11.744335 42 H 9.189184 8.640719 10.351880 9.866933 10.664741 43 H 2.907822 4.307814 4.240814 5.305468 5.281129 44 H 9.823871 8.506219 10.604129 9.391077 10.408763 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079579 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400034 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764338 0.000000 33 H 8.372376 3.318446 0.000000 34 H 9.911844 2.561014 1.772583 0.000000 35 H 8.163814 3.051389 4.246989 4.686941 0.000000 36 H 9.900560 2.502252 4.720189 4.512600 1.770709 37 H 8.970832 2.478027 4.895066 4.821554 1.768282 38 H 8.715567 4.021782 2.545517 3.482429 3.454947 39 H 10.417538 4.279218 4.488034 4.651783 3.449022 40 H 13.901896 4.516217 6.118419 4.701562 6.455065 41 H 12.882413 5.766749 6.551515 6.203974 5.486515 42 H 11.966178 4.685986 3.630047 2.540458 6.708435 43 H 6.613989 5.154433 4.596493 5.166908 5.905078 44 H 11.435218 6.842524 4.767328 5.174757 7.103100 45 H 4.570224 6.834374 5.857765 6.893463 6.666061 46 H 4.584428 5.546682 4.583360 6.002925 3.685542 47 H 2.667837 8.937476 7.673719 8.976883 8.132721 48 H 2.667356 8.015641 6.771143 8.334050 5.953173 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935830 4.793015 0.000000 39 H 3.063019 4.609915 2.380273 0.000000 40 H 4.976342 6.180876 5.966166 4.938723 0.000000 41 H 4.437156 6.202116 4.704957 2.493162 4.286208 42 H 6.206789 6.988933 4.556947 5.337476 4.234664 43 H 6.830251 5.665614 6.565836 8.234529 9.341556 44 H 7.102231 8.264603 3.738048 4.568022 6.585549 45 H 7.990441 6.770987 7.381328 9.192144 11.158475 46 H 5.410934 4.801524 4.454154 5.926728 9.462276 47 H 9.691118 8.522450 8.767290 10.625008 13.251754 48 H 7.718625 7.074518 6.512834 7.983305 11.878993 41 42 43 44 45 41 H 0.000000 42 H 6.127765 0.000000 43 H 10.392976 7.469432 0.000000 44 H 5.467088 4.156406 9.292244 0.000000 45 H 11.550022 9.157022 2.243617 10.206113 0.000000 46 H 8.379804 8.124922 4.776832 7.802240 4.282163 47 H 13.082074 11.137162 4.688182 11.499444 2.448149 48 H 10.403691 10.326760 6.323735 9.446090 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901099 0.0620183 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3313031736 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2914876963 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.chk" B after Tr= -0.000000 0.000003 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 2228 2075. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 3314 2778. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000693 -0.000003406 -0.000002075 2 9 0.000000350 -0.000003274 -0.000000907 3 9 0.000000222 0.000000056 -0.000000460 4 8 -0.000000134 0.000001153 0.000000706 5 7 -0.000000255 -0.000001422 0.000003204 6 7 0.000000327 0.000000077 -0.000001413 7 7 -0.000000880 -0.000000457 0.000003664 8 7 -0.000000998 -0.000002244 0.000005165 9 7 -0.000000333 0.000004884 0.000000332 10 6 0.000000067 -0.000000184 -0.000000108 11 6 0.000000357 -0.000000566 -0.000001790 12 6 -0.000000200 -0.000001644 0.000001351 13 6 -0.000000044 -0.000000234 -0.000000184 14 6 0.000000607 0.000000953 -0.000003178 15 6 0.000000334 -0.000000973 -0.000001673 16 6 0.000000061 -0.000001838 -0.000000451 17 6 -0.000000103 0.000001419 0.000000164 18 6 0.000000208 -0.000000756 -0.000001366 19 6 0.000000559 -0.000001646 -0.000000520 20 6 -0.000000141 0.000001524 0.000000027 21 6 -0.000000863 -0.000002968 0.000003458 22 6 0.000000581 -0.000002348 -0.000001579 23 6 -0.000000123 -0.000000022 -0.000000612 24 6 0.000000296 0.000000493 -0.000000905 25 6 -0.000000977 -0.000000398 0.000005447 26 6 0.000000265 -0.000000250 -0.000000924 27 6 0.000000002 0.000002342 -0.000000804 28 6 0.000000128 0.000000875 -0.000000530 29 6 -0.000000282 0.000003410 -0.000000263 30 6 -0.000000109 0.000002803 -0.000000393 31 6 -0.000000372 0.000003642 0.000000167 32 1 0.000000651 -0.000001766 -0.000002449 33 1 -0.000000250 -0.000001635 0.000001693 34 1 0.000000055 -0.000003135 0.000000739 35 1 0.000000426 0.000002198 -0.000002594 36 1 0.000000618 0.000001362 -0.000003155 37 1 0.000000877 0.000000742 -0.000004405 38 1 -0.000000564 0.000001454 0.000001929 39 1 -0.000000285 0.000002624 0.000000486 40 1 0.000000344 -0.000002891 -0.000001043 41 1 -0.000000231 0.000002791 0.000000210 42 1 -0.000000320 -0.000004143 0.000003073 43 1 0.000000594 -0.000003412 -0.000001692 44 1 -0.000001310 0.000000421 0.000006187 45 1 0.000000401 -0.000001615 -0.000001375 46 1 -0.000000034 0.000002836 -0.000000521 47 1 0.000000127 0.000000333 -0.000000693 48 1 -0.000000342 0.000004835 0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006187 RMS 0.000001819 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 0.000000057 Search for a local minimum. Step number 255 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 255 DE= 1.18D-11 DEPred=-2.23D-11 R=-5.30D-01 Trust test=-5.30D-01 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-4.46017097D-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= 1.41320465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003362 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 -0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 -0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 -0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 -0.00000 0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 0.00000 0.00000 0.00000 0.00000 2.64378 R48 2.04131 0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69599 -0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 0.00000 0.00000 0.00000 0.00000 1.56033 A2 1.86440 -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 0.000227 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.342459D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563775 2.599343 2 9 0 -3.557639 -0.956628 1.729429 3 9 0 -6.923134 -0.957271 -1.513398 4 8 0 -0.782906 0.324095 -1.209763 5 7 0 -2.191446 1.985873 0.816352 6 7 0 1.565467 -1.040962 0.233162 7 7 0 -1.983733 2.729473 -0.291351 8 7 0 -3.807506 3.454267 0.812081 9 7 0 8.668242 0.759147 -1.745501 10 6 0 -1.504159 -0.181152 -0.113052 11 6 0 -0.862871 -1.542495 0.272648 12 6 0 -1.381599 0.814052 1.060325 13 6 0 -2.968663 -0.393861 -0.487144 14 6 0 -0.774668 -2.470205 -0.935780 15 6 0 0.493708 -1.360425 0.886702 16 6 0 -3.929640 -0.773784 0.442630 17 6 0 -3.407239 -0.212299 -1.795935 18 6 0 2.658687 -0.932242 1.061393 19 6 0 -5.260512 -0.969857 0.133251 20 6 0 -4.733917 -0.398492 -2.159668 21 6 0 -3.287266 2.421185 1.450478 22 6 0 2.399401 -1.179312 2.382284 23 6 0 -5.637028 -0.774492 -1.183371 24 6 0 3.956222 -0.572928 0.480101 25 6 0 -2.977925 3.597059 -0.246061 26 6 0 5.120881 -0.526463 1.254041 27 6 0 4.038290 -0.268106 -0.882555 28 6 0 6.333155 -0.183539 0.688097 29 6 0 5.245847 0.075432 -1.460250 30 6 0 6.401982 0.119873 -0.675900 31 6 0 7.652170 0.472711 -1.265718 32 1 0 -1.515927 -1.984391 1.025785 33 1 0 -0.339407 1.116154 1.146259 34 1 0 -1.705982 0.376722 1.999347 35 1 0 -0.102074 -2.047178 -1.677556 36 1 0 -1.756504 -2.606803 -1.385853 37 1 0 -0.393719 -3.443799 -0.632945 38 1 0 -1.027713 1.260007 -1.300210 39 1 0 -2.679615 0.076311 -2.539471 40 1 0 -5.971671 -1.260276 0.890818 41 1 0 -5.066806 -0.256772 -3.176832 42 1 0 -3.654538 1.967352 2.355640 43 1 0 3.074137 -1.158218 3.220540 44 1 0 -3.100061 4.356498 -0.999990 45 1 0 5.085368 -0.764269 2.307565 46 1 0 3.139056 -0.304045 -1.478857 47 1 0 7.227462 -0.151293 1.293109 48 1 0 5.300260 0.309943 -2.513441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433553 0.000000 3 F 8.724414 4.673594 0.000000 4 O 4.518223 4.240076 6.279848 0.000000 5 N 4.941080 3.370238 6.039760 2.975001 0.000000 6 N 2.557699 5.337803 8.666823 3.075755 4.859654 7 N 5.851982 4.488661 6.283563 2.841005 1.350219 8 N 7.008548 4.512202 5.880192 4.799378 2.183541 9 N 9.328327 12.825411 15.687286 9.476311 11.225006 10 C 3.786426 2.865812 5.650542 1.406504 2.456043 11 C 2.829498 3.118850 6.345016 2.384973 3.809213 12 C 3.543179 2.884121 6.361622 2.398289 1.445177 13 C 4.970131 2.361524 4.124132 2.411467 2.822464 14 C 3.954057 4.139949 6.358164 2.807712 4.993381 15 C 1.743189 4.157722 7.805931 2.976998 4.291004 16 C 5.210341 1.351913 3.580603 3.719903 3.282787 17 C 6.197073 3.606222 3.605042 2.741978 3.624108 18 C 2.533413 6.252165 9.921767 4.310579 5.665618 19 C 6.521203 2.334039 2.340068 4.850459 4.315337 20 C 7.351729 4.101246 2.350015 4.127340 4.583236 21 C 5.785856 3.400079 5.780836 4.212657 1.338818 22 C 1.710243 5.996843 10.106200 5.028928 5.791926 23 C 7.462529 3.583495 1.340296 4.976956 4.846704 24 C 3.971304 7.626674 11.067165 5.110736 6.667410 25 C 6.971839 4.997469 6.157332 4.056984 2.084032 26 C 4.692076 8.702169 12.365380 6.453564 7.744258 27 C 4.963277 8.061926 11.001169 4.868439 6.839321 28 C 6.063136 9.975462 13.460106 7.382269 8.797251 29 C 6.277401 9.420220 12.212837 6.039076 8.009121 30 C 6.748278 10.302354 13.394788 7.207588 8.919404 31 C 8.171021 11.690754 14.647378 8.436571 10.174549 32 H 2.788264 2.391652 6.061379 3.296074 4.032763 33 H 3.236360 3.872148 7.397184 2.524854 2.072510 34 H 3.184850 2.297675 6.429432 3.339645 2.055364 35 H 4.387104 4.973708 6.909537 2.511035 5.181751 36 H 4.820567 3.958805 5.425061 3.093391 5.111903 37 H 3.909438 4.666606 7.042107 3.831607 5.900306 38 H 5.131307 4.526887 6.302202 0.971618 2.522100 39 H 6.390606 4.478994 4.486488 2.329597 3.891822 40 H 6.939267 2.573523 2.603334 5.817728 4.983285 41 H 8.299053 5.180616 2.589144 4.749586 5.407649 42 H 5.648267 2.991854 5.848640 4.864017 2.123768 43 H 2.442403 6.800331 11.063271 6.058186 6.587244 44 H 7.925004 5.990694 6.566248 4.655479 3.121625 45 H 4.420936 8.664457 12.603219 6.927682 7.920797 46 H 4.892847 7.454172 10.083430 3.981050 6.239067 47 H 6.759888 10.823925 14.448718 8.405734 9.670088 48 H 7.098055 9.902954 12.329528 6.221308 8.367909 6 7 8 9 10 6 N 0.000000 7 N 5.204625 0.000000 8 N 7.029301 2.251452 0.000000 9 N 7.589789 10.929835 13.017264 0.000000 10 C 3.206516 2.955252 4.401993 10.345375 0.000000 11 C 2.479903 4.452430 5.824903 10.010624 1.553471 12 C 3.579173 2.420419 3.594076 10.434317 1.543458 13 C 4.636370 3.280798 4.147256 11.761397 1.526422 14 C 2.980838 5.377153 6.881315 10.012637 2.539450 15 C 1.295314 4.924713 6.456568 8.845568 2.526197 16 C 5.505585 4.074076 4.245919 12.878059 2.557920 17 C 5.434310 3.597800 4.517264 12.114598 2.540626 18 C 1.375833 6.065487 7.817625 6.845012 4.390073 19 C 6.827081 4.960102 4.705838 14.160839 3.846156 20 C 6.769095 4.564897 4.953109 13.458437 3.829780 21 C 6.084187 2.197318 1.321158 12.486425 3.520831 22 C 2.309396 6.452812 7.903245 7.752071 4.739283 23 C 7.345306 5.140043 5.021094 14.398222 4.310249 24 C 2.448621 6.839887 8.752370 5.378741 5.506458 25 C 6.510246 1.320293 1.352131 12.080367 4.057653 26 C 3.734685 7.966486 9.785583 4.820146 6.773429 27 C 2.820812 6.752760 8.847845 4.820413 5.596288 28 C 4.865490 8.866543 10.774136 3.501954 7.878156 29 C 4.202282 7.789549 9.926893 3.501660 6.887914 30 C 5.056264 8.790796 10.842781 2.586243 7.931864 31 C 6.448705 9.944496 12.022109 1.159586 9.251731 32 H 3.318629 4.916727 5.905591 10.905242 2.132782 33 H 3.019179 2.715388 4.195969 9.467178 2.150701 34 H 3.978897 3.295434 3.911175 11.036061 2.194125 35 H 2.728371 5.317763 7.084802 9.208611 2.809906 36 H 4.013548 5.452102 6.765656 10.960579 2.750907 37 H 3.219034 6.383895 7.831051 10.050954 3.485432 38 H 3.790814 2.022647 4.123566 9.719089 1.926988 39 H 5.191966 3.546486 4.890360 11.396074 2.708411 40 H 7.568954 5.763616 5.188133 15.011838 4.704352 41 H 7.498671 5.171944 5.591876 13.846745 4.699460 42 H 6.387748 3.221642 2.148695 13.043390 3.915947 43 H 3.348770 7.282140 8.627439 7.722167 5.747024 44 H 7.240193 2.096561 2.144317 12.328410 4.891199 45 H 4.095047 8.302577 9.955688 5.620064 7.044237 46 H 2.439311 6.070863 8.223627 5.636787 4.841485 47 H 5.828652 9.780360 11.619035 3.483949 8.844173 48 H 4.828814 7.990517 10.193000 3.483507 7.232092 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053865 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166209 3.065172 1.390071 3.838190 4.484123 17 C 3.538681 3.648950 1.392209 3.573295 4.871563 18 C 3.660041 4.401529 5.861305 4.259337 2.213818 19 C 4.436958 4.368954 2.443201 4.849399 5.816467 20 C 4.712738 4.803816 2.431764 4.633093 6.126480 21 C 4.793301 2.523224 3.432254 5.994420 5.377191 22 C 3.901908 4.474041 6.137317 4.769766 2.429245 23 C 5.049990 5.066194 2.783843 5.155511 6.497265 24 C 4.920036 5.545513 6.994403 5.290151 3.574140 25 C 5.581893 3.464105 3.998206 6.491667 6.157275 26 C 6.148231 6.642045 8.275871 6.582625 4.716054 27 C 5.194222 5.858417 7.019228 5.293075 4.109439 28 C 7.334995 7.787887 9.378127 7.641137 5.960172 29 C 6.552637 7.128948 8.285249 6.557586 5.491146 30 C 7.512742 8.005029 9.386615 7.634156 6.288140 31 C 8.884455 9.334666 10.684532 8.932033 7.696550 32 H 1.090399 2.801878 2.632335 2.152491 2.108865 33 H 2.847038 1.088493 3.444001 4.169689 2.625813 34 H 2.715828 1.085470 2.893234 4.193723 3.015675 35 H 2.153326 4.161708 3.516799 1.086999 2.720663 36 H 2.163783 4.222155 2.678455 1.088682 3.432408 37 H 2.157582 4.687469 3.994210 1.088447 2.727142 38 H 3.217930 2.428216 2.676498 3.756504 3.736840 39 H 3.718750 3.897132 2.125242 3.561656 4.885985 40 H 5.153797 5.039874 3.415774 5.639967 6.466156 41 H 5.587939 5.716722 3.414003 5.323913 6.974932 42 H 4.944824 2.859055 3.758613 6.230490 5.517230 43 H 4.933332 5.330100 7.130680 5.814603 3.485154 44 H 6.436051 4.443752 4.779769 7.212174 7.011277 45 H 6.334672 6.772620 8.533172 6.911550 4.843304 46 H 4.540589 5.304141 6.188360 4.506042 3.702658 47 H 8.272259 8.666142 10.353218 8.624349 6.853511 48 H 7.012702 7.594285 8.542617 6.864618 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619216 6.743745 0.000000 19 C 1.380356 2.780337 7.973492 0.000000 20 C 2.749484 1.388180 8.081504 2.420999 0.000000 21 C 3.411192 4.181965 6.837486 4.138593 4.803804 22 C 6.632003 7.218705 1.368586 7.986006 8.492540 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888509 7.715631 1.466494 9.231796 9.083905 25 C 4.525961 4.134928 7.348156 5.119648 4.765483 26 C 9.090186 9.062554 2.502833 10.451129 10.430093 27 C 8.093190 7.501552 2.474533 9.380407 8.865643 28 C 10.282685 10.052190 3.768504 11.633541 11.429613 29 C 9.409127 8.664374 3.750664 10.677802 10.015462 30 C 10.430347 9.878544 4.258801 11.741210 11.246266 31 C 11.773297 11.093282 5.685438 13.068109 12.448827 32 H 2.762544 3.831381 4.305309 3.980932 4.797671 33 H 4.117856 4.453413 3.632037 5.440120 5.703948 34 H 2.948167 4.200642 4.652255 4.234416 5.202572 35 H 4.557080 3.782183 4.045581 5.572175 4.940098 36 H 3.380211 2.937132 5.318560 4.155158 3.786874 37 H 4.559449 4.569074 4.300684 5.512996 5.517435 38 H 3.949047 2.841755 4.896189 4.994366 4.150329 39 H 3.343374 1.079620 6.517734 3.859914 2.142392 40 H 2.146494 3.859172 8.638274 1.078888 3.402966 41 H 3.828963 2.159402 8.837536 3.391557 1.079594 42 H 3.353970 4.695488 7.066791 4.018129 5.210593 43 H 7.544366 8.250335 2.210335 8.890063 9.512598 44 H 5.393436 4.647773 8.085991 5.858484 5.159871 45 H 9.205892 9.448162 2.733119 10.573890 10.793902 46 H 7.340247 6.554612 2.660499 8.578750 7.902919 47 H 11.206772 11.074421 4.640828 12.568406 12.452203 48 H 9.752121 8.752605 4.615231 10.962334 10.065373 21 22 23 24 25 21 C 0.000000 22 C 6.794852 0.000000 23 C 4.761396 8.801248 0.000000 24 C 7.897750 2.531738 9.738492 0.000000 25 C 2.087250 7.657516 5.201907 8.123946 0.000000 26 C 8.912023 3.017549 11.033364 1.399133 9.211102 27 C 8.144881 3.765027 9.693230 1.398743 8.035664 28 C 9.995915 4.397302 12.130001 2.417581 10.092660 29 C 9.316056 4.943856 10.919524 2.418359 9.028097 30 C 10.183272 5.202022 12.082847 2.792499 10.012903 31 C 11.438773 6.605202 13.347850 4.219156 11.126552 32 H 4.767295 4.221140 4.829877 5.677536 5.908267 33 H 3.238136 3.781268 6.088228 4.663603 3.880106 34 H 2.642262 4.407045 5.187304 5.938897 4.126775 35 H 6.316352 4.846944 5.700848 4.826869 6.494390 36 H 5.972325 5.788621 4.296141 6.344579 6.424866 37 H 6.863767 4.692656 5.909354 5.329424 7.510092 38 H 3.744355 5.590720 5.039705 5.600783 3.221237 39 H 4.667693 7.183081 3.362910 7.319403 4.212408 40 H 4.590469 8.503286 2.156440 9.960131 5.817964 41 H 5.634733 9.354095 2.137071 9.741055 5.273031 42 H 1.077113 6.822931 4.896179 8.239803 3.143660 43 H 7.510838 1.076284 9.768627 2.937796 8.441411 44 H 3.128142 8.504649 5.726857 8.733902 1.077067 45 H 8.999040 2.718872 11.276370 2.156666 9.516243 46 H 7.570039 4.027604 8.793651 2.139527 7.359066 47 H 10.825983 5.055028 13.115504 3.397024 10.980397 48 H 9.691005 5.882260 11.071104 3.398115 9.191000 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798888 6.118555 8.060099 7.492985 8.367612 33 H 5.703030 5.019610 6.813384 6.250764 7.054017 34 H 6.926564 6.458933 8.164619 7.770940 8.541779 35 H 6.179490 4.575996 7.105043 5.757860 6.928360 36 H 7.654756 6.269167 8.695750 7.498856 8.631321 37 H 6.517851 5.458025 7.591133 6.698815 7.673536 38 H 6.893540 5.307914 7.760127 6.386422 7.542548 39 H 8.694930 6.927787 9.576781 7.998604 9.270933 40 H 11.122730 10.214136 12.353510 11.538819 12.548574 41 H 11.112801 9.389708 12.037531 10.459819 11.744344 42 H 9.189158 8.640763 10.351863 9.866977 10.664755 43 H 2.907817 4.307816 4.240810 5.305470 5.281128 44 H 9.823842 8.506281 10.604110 9.391142 10.408787 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141610 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372392 3.318447 0.000000 34 H 9.911855 2.561015 1.772582 0.000000 35 H 8.163807 3.051389 4.246990 4.686942 0.000000 36 H 9.900555 2.502254 4.720187 4.512600 1.770709 37 H 8.970830 2.478025 4.895068 4.821553 1.768282 38 H 8.715584 4.021781 2.545519 3.482430 3.454949 39 H 10.417551 4.279219 4.488034 4.651782 3.449032 40 H 13.901904 4.516217 6.118421 4.701564 6.455070 41 H 12.882424 5.766750 6.551515 6.203974 5.486524 42 H 11.966196 4.685984 3.630047 2.540457 6.708437 43 H 6.613987 5.154434 4.596486 5.166903 5.905075 44 H 11.435248 6.842523 4.767329 5.174756 7.103104 45 H 4.570223 6.834380 5.857713 6.893424 6.666078 46 H 4.584427 5.546680 4.583438 6.002978 3.685501 47 H 2.667837 8.937481 7.673688 8.976859 8.132732 48 H 2.667356 8.015640 6.771205 8.334095 5.953144 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935822 4.793014 0.000000 39 H 3.063016 4.609917 2.380270 0.000000 40 H 4.976344 6.180872 5.966167 4.938723 0.000000 41 H 4.437156 6.202116 4.704955 2.493162 4.286208 42 H 6.206786 6.988929 4.556949 5.337473 4.234665 43 H 6.830253 5.665621 6.565833 8.234528 9.341556 44 H 7.102225 8.264602 3.738050 4.568017 6.585548 45 H 7.990462 6.771032 7.381294 9.192132 11.158464 46 H 5.410902 4.801471 4.454228 5.926762 9.462298 47 H 9.691131 8.522481 8.767269 10.625001 13.251747 48 H 7.718600 7.074478 6.512894 7.983336 11.879014 41 42 43 44 45 41 H 0.000000 42 H 6.127762 0.000000 43 H 10.392975 7.469425 0.000000 44 H 5.467082 4.156406 9.292238 0.000000 45 H 11.550013 9.156966 2.243607 10.206049 0.000000 46 H 8.379829 8.124995 4.776836 7.802344 4.282164 47 H 13.082069 11.137126 4.688177 11.499401 2.448148 48 H 10.403716 10.326827 6.323737 9.446192 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901104 0.0620181 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3308266597 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2910111856 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2658. Iteration 1 A*A^-1 deviation from orthogonality is 3.61D-15 for 1295 811. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2043. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2389 761. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000597 -0.000003147 -0.000001983 2 9 0.000000430 -0.000003357 -0.000000761 3 9 0.000000033 0.000000039 -0.000000581 4 8 -0.000000291 0.000001577 0.000000565 5 7 -0.000000665 -0.000001996 0.000002805 6 7 0.000000298 0.000000147 -0.000001343 7 7 -0.000000784 0.000000025 0.000004157 8 7 -0.000000876 -0.000002057 0.000004920 9 7 -0.000000432 0.000004699 0.000000397 10 6 -0.000000036 -0.000000367 0.000000135 11 6 0.000000465 -0.000000622 -0.000001859 12 6 -0.000000140 -0.000001898 0.000001314 13 6 0.000000110 -0.000000163 -0.000000101 14 6 0.000000576 0.000001048 -0.000003013 15 6 0.000000502 -0.000001097 -0.000001781 16 6 0.000000338 -0.000001612 -0.000000621 17 6 -0.000000133 0.000001417 0.000000143 18 6 0.000000421 -0.000000572 -0.000001333 19 6 0.000000037 -0.000001693 -0.000000839 20 6 -0.000000097 0.000001524 0.000000014 21 6 -0.000000345 -0.000002810 0.000003750 22 6 0.000000490 -0.000002627 -0.000001717 23 6 0.000000255 -0.000000035 -0.000000231 24 6 0.000000054 0.000000450 -0.000001047 25 6 -0.000001201 -0.000000604 0.000005032 26 6 0.000000239 -0.000000204 -0.000001106 27 6 -0.000000054 0.000002305 -0.000000427 28 6 0.000000064 0.000000873 -0.000000824 29 6 -0.000000077 0.000003439 -0.000000159 30 6 -0.000000108 0.000002640 -0.000000197 31 6 -0.000000253 0.000003985 0.000000062 32 1 0.000000615 -0.000001828 -0.000002328 33 1 -0.000000243 -0.000001630 0.000001615 34 1 0.000000031 -0.000003174 0.000000817 35 1 0.000000398 0.000002205 -0.000002590 36 1 0.000000568 0.000001323 -0.000003209 37 1 0.000000904 0.000000710 -0.000004433 38 1 -0.000000459 0.000001408 0.000001882 39 1 -0.000000266 0.000002611 0.000000457 40 1 0.000000456 -0.000002880 -0.000001004 41 1 -0.000000240 0.000002785 0.000000258 42 1 -0.000000442 -0.000004221 0.000003117 43 1 0.000000582 -0.000003423 -0.000001678 44 1 -0.000001372 0.000000451 0.000006229 45 1 0.000000385 -0.000001665 -0.000001290 46 1 -0.000000105 0.000002866 -0.000000571 47 1 0.000000113 0.000000306 -0.000000721 48 1 -0.000000343 0.000004850 0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006229 RMS 0.000001819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000048 Search for a local minimum. Step number 256 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 256 DE= 1.59D-11 DEPred=-1.34D-11 R=-1.19D+00 Trust test=-1.19D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-3.39055526D-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= 1.41320465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003598 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 -0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 -0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 -0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 -0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 -0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 -0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 -0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 -0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 0.00000 0.00000 0.00000 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0.00001 0.00001 0.00713 D103 0.00222 -0.00000 0.00000 0.00000 0.00000 0.00222 D104 -3.13416 0.00000 0.00000 0.00001 0.00001 -3.13415 D105 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D106 0.00050 0.00000 0.00000 -0.00000 -0.00000 0.00050 D107 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D108 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D109 -0.00166 0.00000 0.00000 -0.00000 -0.00000 -0.00167 D110 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D111 3.13478 0.00000 0.00000 -0.00001 -0.00001 3.13478 D112 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D113 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D114 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D115 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D120 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D122 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.385480D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747129 -1.563771 2.599353 2 9 0 -3.557640 -0.956616 1.729433 3 9 0 -6.923131 -0.957278 -1.513398 4 8 0 -0.782903 0.324085 -1.209764 5 7 0 -2.191443 1.985875 0.816337 6 7 0 1.565466 -1.040962 0.233171 7 7 0 -1.983725 2.729470 -0.291369 8 7 0 -3.807498 3.454275 0.812053 9 7 0 8.668230 0.759165 -1.745506 10 6 0 -1.504157 -0.181155 -0.113050 11 6 0 -0.862871 -1.542497 0.272660 12 6 0 -1.381598 0.814055 1.060320 13 6 0 -2.968661 -0.393865 -0.487143 14 6 0 -0.774670 -2.470216 -0.935761 15 6 0 0.493708 -1.360425 0.886713 16 6 0 -3.929639 -0.773780 0.442633 17 6 0 -3.407235 -0.212313 -1.795936 18 6 0 2.658687 -0.932243 1.061400 19 6 0 -5.260512 -0.969853 0.133253 20 6 0 -4.733912 -0.398507 -2.159669 21 6 0 -3.287262 2.421196 1.450459 22 6 0 2.399402 -1.179313 2.382292 23 6 0 -5.637026 -0.774498 -1.183371 24 6 0 3.956220 -0.572928 0.480105 25 6 0 -2.977915 3.597057 -0.246088 26 6 0 5.120893 -0.526527 1.254028 27 6 0 4.038271 -0.268038 -0.882536 28 6 0 6.333164 -0.183597 0.688081 29 6 0 5.245825 0.075506 -1.460233 30 6 0 6.401974 0.119884 -0.675900 31 6 0 7.652160 0.472727 -1.265721 32 1 0 -1.515928 -1.984386 1.025801 33 1 0 -0.339405 1.116157 1.146253 34 1 0 -1.705983 0.376732 1.999345 35 1 0 -0.102080 -2.047192 -1.677543 36 1 0 -1.756508 -2.606821 -1.385830 37 1 0 -0.393718 -3.443807 -0.632920 38 1 0 -1.027708 1.259997 -1.300215 39 1 0 -2.679609 0.076290 -2.539473 40 1 0 -5.971671 -1.260266 0.890823 41 1 0 -5.066800 -0.256794 -3.176835 42 1 0 -3.654539 1.967369 2.355622 43 1 0 3.074139 -1.158213 3.220547 44 1 0 -3.100049 4.356492 -1.000021 45 1 0 5.085392 -0.764392 2.307539 46 1 0 3.139027 -0.303929 -1.478826 47 1 0 7.227482 -0.151403 1.293080 48 1 0 5.300225 0.310070 -2.513413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433558 0.000000 3 F 8.724416 4.673594 0.000000 4 O 4.518226 4.240075 6.279847 0.000000 5 N 4.941087 3.370236 6.039759 2.974998 0.000000 6 N 2.557699 5.337802 8.666821 3.075752 4.859650 7 N 5.851987 4.488661 6.283566 2.841003 1.350219 8 N 7.008556 4.512203 5.880195 4.799376 2.183541 9 N 9.328327 12.825405 15.687274 9.476298 11.224988 10 C 3.786429 2.865811 5.650541 1.406505 2.456042 11 C 2.829498 3.118850 6.345016 2.384974 3.809212 12 C 3.543185 2.884120 6.361622 2.398289 1.445178 13 C 4.970134 2.361524 4.124132 2.411467 2.822462 14 C 3.954055 4.139947 6.358161 2.807715 4.993380 15 C 1.743190 4.157723 7.805931 2.976999 4.291003 16 C 5.210345 1.351913 3.580603 3.719902 3.282785 17 C 6.197075 3.606222 3.605042 2.741977 3.624107 18 C 2.533413 6.252166 9.921766 4.310578 5.665618 19 C 6.521207 2.334039 2.340068 4.850459 4.315335 20 C 7.351731 4.101246 2.350015 4.127339 4.583234 21 C 5.785864 3.400080 5.780837 4.212656 1.338818 22 C 1.710243 5.996847 10.106202 5.028930 5.791934 23 C 7.462532 3.583495 1.340296 4.976955 4.846703 24 C 3.971303 7.626672 11.067161 5.110732 6.667405 25 C 6.971846 4.997470 6.157335 4.056981 2.084033 26 C 4.692077 8.702179 12.365383 6.453574 7.744288 27 C 4.963275 8.061910 11.001153 4.868409 6.839272 28 C 6.063137 9.975469 13.460106 7.382274 8.797272 29 C 6.277399 9.420204 12.212820 6.039047 8.009073 30 C 6.748278 10.302349 13.394779 7.207577 8.919390 31 C 8.171021 11.690748 14.647367 8.436558 10.174532 32 H 2.788263 2.391652 6.061380 3.296075 4.032762 33 H 3.236367 3.872147 7.397183 2.524853 2.072510 34 H 3.184858 2.297674 6.429431 3.339645 2.055364 35 H 4.387105 4.973704 6.909529 2.511034 5.181748 36 H 4.820564 3.958802 5.425058 3.093398 5.111904 37 H 3.909432 4.666608 7.042109 3.831608 5.900306 38 H 5.131310 4.526886 6.302203 0.971618 2.522097 39 H 6.390608 4.478994 4.486488 2.329597 3.891822 40 H 6.939270 2.573522 2.603335 5.817727 4.983282 41 H 8.299054 5.180616 2.589143 4.749585 5.407648 42 H 5.648277 2.991854 5.848638 4.864016 2.123768 43 H 2.442404 6.800335 11.063274 6.058188 6.587251 44 H 7.925010 5.990696 6.566252 4.655477 3.121626 45 H 4.420938 8.664477 12.603230 6.927705 7.920858 46 H 4.892844 7.454144 10.083406 3.980996 6.238981 47 H 6.759890 10.823938 14.448724 8.405748 9.670129 48 H 7.098052 9.902930 12.329503 6.221266 8.367834 6 7 8 9 10 6 N 0.000000 7 N 5.204618 0.000000 8 N 7.029296 2.251451 0.000000 9 N 7.589787 10.929810 13.017239 0.000000 10 C 3.206513 2.955253 4.401994 10.345365 0.000000 11 C 2.479903 4.452431 5.824904 10.010621 1.553470 12 C 3.579170 2.420420 3.594077 10.434305 1.543458 13 C 4.636367 3.280800 4.147257 11.761386 1.526421 14 C 2.980840 5.377154 6.881315 10.012640 2.539449 15 C 1.295314 4.924711 6.456569 8.845566 2.526196 16 C 5.505583 4.074077 4.245920 12.878050 2.557919 17 C 5.434307 3.597803 4.517265 12.114584 2.540626 18 C 1.375832 6.065485 7.817625 6.845012 4.390073 19 C 6.827080 4.960104 4.705840 14.160830 3.846155 20 C 6.769091 4.564900 4.953111 13.458423 3.829779 21 C 6.084184 2.197318 1.321159 12.486405 3.520831 22 C 2.309396 6.452817 7.903253 7.752071 4.739286 23 C 7.345303 5.140045 5.021096 14.398210 4.310248 24 C 2.448619 6.839879 8.752364 5.378741 5.506454 25 C 6.510240 1.320293 1.352130 12.080339 4.057653 26 C 3.734682 7.966515 9.785617 4.820146 6.773439 27 C 2.820812 6.752700 8.847787 4.820413 5.596264 28 C 4.865487 8.866562 10.774160 3.501953 7.878162 29 C 4.202281 7.789490 9.926834 3.501660 6.887891 30 C 5.056262 8.790776 10.842762 2.586243 7.931856 31 C 6.448703 9.944471 12.022085 1.159586 9.251722 32 H 3.318629 4.916727 5.905592 10.905241 2.132783 33 H 3.019175 2.715386 4.195969 9.467165 2.150700 34 H 3.978895 3.295434 3.911176 11.036053 2.194125 35 H 2.728376 5.317759 7.084798 9.208615 2.809903 36 H 4.013551 5.452107 6.765658 10.960583 2.750909 37 H 3.219034 6.383895 7.831052 10.050956 3.485432 38 H 3.790810 2.022644 4.123562 9.719070 1.926988 39 H 5.191962 3.546489 4.890362 11.396058 2.708411 40 H 7.568952 5.763617 5.188135 15.011830 4.704351 41 H 7.498667 5.171947 5.591878 13.846729 4.699459 42 H 6.387747 3.221642 2.148695 13.043375 3.915947 43 H 3.348770 7.282144 8.627446 7.722168 5.747027 44 H 7.240187 2.096561 2.144317 12.328377 4.891199 45 H 4.095043 8.302639 9.955759 5.620065 7.044259 46 H 2.439312 6.070761 8.223529 5.636788 4.841443 47 H 5.828649 9.780401 11.619083 3.483948 8.844186 48 H 4.828813 7.990426 10.192908 3.483507 7.232058 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053864 0.000000 15 C 1.500173 2.876678 3.848339 2.482303 0.000000 16 C 3.166209 3.065171 1.390071 3.838189 4.484123 17 C 3.538681 3.648950 1.392209 3.573293 4.871562 18 C 3.660040 4.401530 5.861304 4.259337 2.213818 19 C 4.436958 4.368953 2.443202 4.849398 5.816468 20 C 4.712737 4.803816 2.431764 4.633090 6.126479 21 C 4.793301 2.523224 3.432255 5.994420 5.377192 22 C 3.901907 4.474047 6.137320 4.769763 2.429245 23 C 5.049990 5.066193 2.783843 5.155509 6.497265 24 C 4.920035 5.545510 6.994399 5.290151 3.574139 25 C 5.581893 3.464106 3.998207 6.491667 6.157275 26 C 6.148229 6.642069 8.275878 6.582611 4.716052 27 C 5.194220 5.858379 7.019207 5.293092 4.109438 28 C 7.334992 7.787903 9.378130 7.641126 5.960170 29 C 6.552635 7.128912 8.285228 6.557602 5.491145 30 C 7.512740 8.005020 9.386606 7.634158 6.288138 31 C 8.884453 9.334654 10.684522 8.932035 7.696548 32 H 1.090399 2.801876 2.632336 2.152491 2.108864 33 H 2.847037 1.088493 3.444000 4.169689 2.625813 34 H 2.715828 1.085470 2.893234 4.193722 3.015677 35 H 2.153325 4.161706 3.516793 1.086999 2.720665 36 H 2.163783 4.222156 2.678456 1.088682 3.432408 37 H 2.157582 4.687468 3.994212 1.088447 2.727139 38 H 3.217931 2.428215 2.676499 3.756507 3.736839 39 H 3.718749 3.897132 2.125242 3.561654 4.885984 40 H 5.153796 5.039872 3.415774 5.639965 6.466156 41 H 5.587938 5.716722 3.414003 5.323911 6.974931 42 H 4.944825 2.859055 3.758612 6.230490 5.517233 43 H 4.933333 5.330105 7.130683 5.814601 3.485154 44 H 6.436051 4.443753 4.779770 7.212174 7.011276 45 H 6.334668 6.772667 8.533189 6.911524 4.843301 46 H 4.540588 5.304074 6.188326 4.506078 3.702656 47 H 8.272256 8.666173 10.353228 8.624330 6.853509 48 H 7.012700 7.594231 8.542586 6.864644 6.119968 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619217 6.743743 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081502 2.420999 0.000000 21 C 3.411192 4.181966 6.837487 4.138594 4.803805 22 C 6.632006 7.218706 1.368586 7.986009 8.492541 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888506 7.715625 1.466493 9.231793 9.083899 25 C 4.525962 4.134930 7.348154 5.119650 4.765485 26 C 9.090194 9.062559 2.502832 10.451136 10.430096 27 C 8.093173 7.501531 2.474532 9.380391 8.865624 28 C 10.282689 10.052191 3.768504 11.633545 11.429613 29 C 9.409109 8.664351 3.750663 10.677785 10.015441 30 C 10.430340 9.878533 4.258800 11.741203 11.246255 31 C 11.773288 11.093269 5.685438 13.068101 12.448814 32 H 2.762545 3.831381 4.305308 3.980934 4.797672 33 H 4.117854 4.453413 3.632038 5.440119 5.703948 34 H 2.948166 4.200642 4.652258 4.234415 5.202572 35 H 4.557075 3.782175 4.045584 5.572169 4.940089 36 H 3.380209 2.937134 5.318561 4.155156 3.786874 37 H 4.559451 4.569075 4.300680 5.512999 5.517436 38 H 3.949047 2.841757 4.896187 4.994366 4.150331 39 H 3.343374 1.079620 6.517732 3.859915 2.142392 40 H 2.146494 3.859172 8.638274 1.078888 3.402966 41 H 3.828962 2.159402 8.837534 3.391557 1.079593 42 H 3.353969 4.695488 7.066794 4.018127 5.210592 43 H 7.544370 8.250336 2.210335 8.890066 9.512600 44 H 5.393437 4.647776 8.085988 5.858487 5.159875 45 H 9.205909 9.448175 2.733118 10.573905 10.793913 46 H 7.340218 6.554578 2.660498 8.578724 7.902889 47 H 11.206783 11.074427 4.640827 12.568415 12.452208 48 H 9.752094 8.752572 4.615230 10.962309 10.065343 21 22 23 24 25 21 C 0.000000 22 C 6.794860 0.000000 23 C 4.761397 8.801250 0.000000 24 C 7.897746 2.531739 9.738488 0.000000 25 C 2.087251 7.657522 5.201909 8.123938 0.000000 26 C 8.912055 3.017552 11.033368 1.399133 9.211134 27 C 8.144831 3.765026 9.693213 1.398743 8.035602 28 C 9.995937 4.397304 12.130002 2.417581 10.092682 29 C 9.316006 4.943854 10.919506 2.418359 9.028033 30 C 10.183257 5.202022 12.082837 2.792499 10.012882 31 C 11.438754 6.605202 13.347839 4.219155 11.126526 32 H 4.767296 4.221140 4.829878 5.677535 5.908267 33 H 3.238136 3.781275 6.088227 4.663599 3.880105 34 H 2.642262 4.407053 5.187303 5.938896 4.126776 35 H 6.316349 4.846946 5.700840 4.826873 6.494386 36 H 5.972327 5.788619 4.296140 6.344580 6.424870 37 H 6.863769 4.692649 5.909356 5.329421 7.510092 38 H 3.744352 5.590722 5.039705 5.600776 3.221233 39 H 4.667695 7.183082 3.362910 7.319396 4.212410 40 H 4.590469 8.503288 2.156441 9.960128 5.817966 41 H 5.634734 9.354096 2.137071 9.741049 5.273034 42 H 1.077113 6.822941 4.896178 8.239801 3.143660 43 H 7.510846 1.076284 9.768630 2.937797 8.441417 44 H 3.128142 8.504654 5.726860 8.733893 1.077067 45 H 8.999105 2.718877 11.276382 2.156665 9.516312 46 H 7.569953 4.027601 8.793624 2.139527 7.358962 47 H 10.826028 5.055031 13.115511 3.397024 10.980443 48 H 9.690927 5.882258 11.071077 3.398115 9.190901 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798884 6.118556 8.060096 7.492985 8.367611 33 H 5.703059 5.019565 6.813404 6.250722 7.054006 34 H 6.926587 6.458903 8.164636 7.770911 8.541773 35 H 6.179480 4.576017 7.105036 5.757878 6.928364 36 H 7.654744 6.269184 8.695741 7.498872 8.631323 37 H 6.517823 5.458053 7.591110 6.698840 7.673537 38 H 6.893557 5.307871 7.760137 6.386380 7.542533 39 H 8.694933 6.927764 9.576781 7.998579 9.270920 40 H 11.122737 10.214121 12.353514 11.538803 12.548567 41 H 11.112803 9.389689 12.037530 10.459798 11.744332 42 H 9.189191 8.640720 10.351887 9.866934 10.664745 43 H 2.907822 4.307814 4.240814 5.305468 5.281129 44 H 9.823874 8.506215 10.604132 9.391073 10.408763 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079579 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764338 0.000000 33 H 8.372379 3.318445 0.000000 34 H 9.911847 2.561013 1.772583 0.000000 35 H 8.163812 3.051389 4.246990 4.686941 0.000000 36 H 9.900559 2.502252 4.720189 4.512599 1.770709 37 H 8.970831 2.478027 4.895066 4.821554 1.768282 38 H 8.715566 4.021782 2.545517 3.482429 3.454948 39 H 10.417535 4.279219 4.488034 4.651783 3.449023 40 H 13.901896 4.516218 6.118419 4.701562 6.455064 41 H 12.882410 5.766751 6.551515 6.203973 5.486515 42 H 11.966182 4.685985 3.630048 2.540459 6.708434 43 H 6.613989 5.154434 4.596492 5.166910 5.905077 44 H 11.435218 6.842524 4.767328 5.174757 7.103100 45 H 4.570224 6.834374 5.857771 6.893470 6.666058 46 H 4.584428 5.546682 4.583358 6.002924 3.685543 47 H 2.667837 8.937476 7.673725 8.976889 8.132718 48 H 2.667356 8.015641 6.771142 8.334050 5.953173 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935830 4.793015 0.000000 39 H 3.063020 4.609916 2.380273 0.000000 40 H 4.976340 6.180875 5.966167 4.938723 0.000000 41 H 4.437156 6.202116 4.704957 2.493162 4.286208 42 H 6.206786 6.988931 4.556946 5.337473 4.234662 43 H 6.830251 5.665614 6.565835 8.234528 9.341559 44 H 7.102230 8.264602 3.738047 4.568020 6.585551 45 H 7.990439 6.770983 7.381330 9.192144 11.158478 46 H 5.410935 4.801528 4.454149 5.926724 9.462274 47 H 9.691115 8.522446 8.767291 10.625007 13.251756 48 H 7.718625 7.074520 6.512830 7.983300 11.878991 41 42 43 44 45 41 H 0.000000 42 H 6.127761 0.000000 43 H 10.392976 7.469436 0.000000 44 H 5.467087 4.156406 9.292243 0.000000 45 H 11.550023 9.157032 2.243617 10.206119 0.000000 46 H 8.379800 8.124920 4.776831 7.802233 4.282163 47 H 13.082073 11.137171 4.688183 11.499449 2.448149 48 H 10.403686 10.326759 6.323734 9.446083 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901099 0.0620183 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3312840183 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2914685401 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3287. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 1329 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3287. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2374 715. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000698 -0.000003375 -0.000002056 2 9 0.000000354 -0.000003273 -0.000000908 3 9 0.000000194 0.000000052 -0.000000474 4 8 -0.000000155 0.000001173 0.000000701 5 7 -0.000000378 -0.000001406 0.000003158 6 7 0.000000277 0.000000114 -0.000001451 7 7 -0.000000857 -0.000000410 0.000003688 8 7 -0.000000993 -0.000002293 0.000005219 9 7 -0.000000354 0.000004861 0.000000347 10 6 0.000000078 -0.000000209 -0.000000106 11 6 0.000000384 -0.000000588 -0.000001825 12 6 -0.000000190 -0.000001690 0.000001368 13 6 -0.000000045 -0.000000235 -0.000000171 14 6 0.000000607 0.000000972 -0.000003171 15 6 0.000000379 -0.000000992 -0.000001666 16 6 0.000000120 -0.000001822 -0.000000457 17 6 -0.000000118 0.000001420 0.000000160 18 6 0.000000214 -0.000000774 -0.000001359 19 6 0.000000514 -0.000001655 -0.000000522 20 6 -0.000000105 0.000001532 0.000000023 21 6 -0.000000831 -0.000002956 0.000003554 22 6 0.000000543 -0.000002371 -0.000001562 23 6 -0.000000106 -0.000000019 -0.000000606 24 6 0.000000321 0.000000503 -0.000000908 25 6 -0.000000940 -0.000000426 0.000005364 26 6 0.000000241 -0.000000249 -0.000000924 27 6 -0.000000001 0.000002331 -0.000000771 28 6 0.000000099 0.000000868 -0.000000520 29 6 -0.000000274 0.000003414 -0.000000293 30 6 -0.000000115 0.000002791 -0.000000387 31 6 -0.000000333 0.000003686 0.000000133 32 1 0.000000640 -0.000001770 -0.000002429 33 1 -0.000000245 -0.000001629 0.000001684 34 1 0.000000053 -0.000003138 0.000000750 35 1 0.000000414 0.000002194 -0.000002583 36 1 0.000000615 0.000001360 -0.000003157 37 1 0.000000880 0.000000744 -0.000004406 38 1 -0.000000546 0.000001459 0.000001922 39 1 -0.000000285 0.000002618 0.000000488 40 1 0.000000351 -0.000002892 -0.000001033 41 1 -0.000000232 0.000002788 0.000000219 42 1 -0.000000309 -0.000004131 0.000003025 43 1 0.000000590 -0.000003417 -0.000001690 44 1 -0.000001324 0.000000445 0.000006172 45 1 0.000000402 -0.000001612 -0.000001393 46 1 -0.000000042 0.000002840 -0.000000528 47 1 0.000000146 0.000000332 -0.000000693 48 1 -0.000000338 0.000004834 0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006172 RMS 0.000001819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000051 Search for a local minimum. Step number 257 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 257 DE= -1.14D-11 DEPred=-1.39D-11 R= 8.21D-01 Trust test= 8.21D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-3.45014274D-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= 1.41320464D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003105 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 -0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 -0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 -0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 -0.00000 0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 0.00000 0.00000 0.00000 0.00000 2.64378 R48 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 -0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 0.00000 0.00000 0.00000 0.00000 1.56033 A2 1.86440 -0.00000 0.00000 -0.00000 -0.00000 1.86440 A3 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A4 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A5 2.26836 -0.00000 0.00000 -0.00000 -0.00000 2.26836 A6 1.95327 -0.00000 0.00000 -0.00000 -0.00000 1.95327 A7 1.79047 -0.00000 0.00000 -0.00000 -0.00000 1.79047 A8 1.79172 -0.00000 0.00000 -0.00000 -0.00000 1.79172 A9 1.87204 -0.00000 0.00000 -0.00000 -0.00000 1.87203 A10 1.89699 0.00000 0.00000 0.00000 0.00000 1.89699 A11 1.92939 0.00000 0.00000 0.00000 0.00000 1.92939 A12 1.92145 -0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91219 0.00000 0.00000 -0.00000 -0.00000 1.91219 A14 1.93088 0.00000 0.00000 0.00000 0.00000 1.93088 A15 1.93906 0.00000 0.00000 0.00000 0.00000 1.93906 A16 1.94826 -0.00000 0.00000 0.00000 0.00000 1.94826 A17 1.85396 -0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92373 -0.00000 0.00000 -0.00000 -0.00000 1.92373 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.88394 0.00000 0.00000 0.00000 0.00000 1.88394 A21 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A22 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A23 1.88101 -0.00000 0.00000 -0.00000 -0.00000 1.88101 A24 1.89125 -0.00000 0.00000 0.00000 0.00000 1.89125 A25 1.95427 -0.00000 0.00000 -0.00000 -0.00000 1.95427 A26 1.90673 0.00000 0.00000 -0.00000 -0.00000 1.90673 A27 2.13819 0.00000 0.00000 0.00000 0.00000 2.13819 A28 2.11118 -0.00000 0.00000 -0.00000 -0.00000 2.11118 A29 2.03382 -0.00000 0.00000 -0.00000 -0.00000 2.03382 A30 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A31 1.93000 -0.00000 0.00000 -0.00000 -0.00000 1.93000 A32 1.92164 -0.00000 0.00000 -0.00000 -0.00000 1.92164 A33 1.90154 0.00000 0.00000 0.00000 0.00000 1.90154 A34 1.89801 0.00000 0.00000 0.00000 0.00000 1.89801 A35 1.89487 0.00000 0.00000 0.00000 0.00000 1.89487 A36 1.98688 -0.00000 0.00000 -0.00000 -0.00000 1.98688 A37 2.11701 0.00000 0.00000 0.00000 0.00000 2.11701 A38 2.17928 -0.00000 0.00000 -0.00000 -0.00000 2.17928 A39 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A40 2.04815 -0.00000 0.00000 0.00000 0.00000 2.04815 A41 2.15969 -0.00000 0.00000 -0.00000 -0.00000 2.15969 A42 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A43 2.06007 -0.00000 0.00000 -0.00000 -0.00000 2.06007 A44 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A45 2.00006 0.00000 0.00000 -0.00000 -0.00000 2.00006 A46 2.07577 0.00000 0.00000 0.00000 0.00000 2.07577 A47 2.20735 -0.00000 0.00000 -0.00000 -0.00000 2.20735 A48 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 A49 2.11342 0.00000 0.00000 0.00000 0.00000 2.11342 A50 2.12580 -0.00000 0.00000 -0.00000 -0.00000 2.12580 A51 2.06677 -0.00000 0.00000 -0.00000 -0.00000 2.06677 A52 2.12228 0.00000 0.00000 -0.00000 -0.00000 2.12228 A53 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A54 1.92590 0.00000 0.00000 -0.00000 -0.00000 1.92590 A55 2.14138 -0.00000 0.00000 -0.00000 -0.00000 2.14138 A56 2.21589 0.00000 0.00000 0.00000 0.00000 2.21589 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10740 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09308 A78 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A79 2.10072 0.00000 0.00000 0.00000 0.00000 2.10072 A80 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A81 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A82 2.09419 -0.00000 0.00000 -0.00000 -0.00000 2.09419 A83 2.09518 -0.00000 0.00000 -0.00000 -0.00000 2.09518 A84 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A85 3.14203 -0.00000 0.00000 -0.00000 -0.00000 3.14202 D1 0.00568 0.00000 0.00000 0.00000 0.00000 0.00568 D2 -3.13061 0.00000 0.00000 0.00000 0.00000 -3.13061 D3 -0.00497 -0.00000 0.00000 -0.00000 -0.00000 -0.00497 D4 3.13808 -0.00000 0.00000 0.00000 0.00000 3.13808 D5 -2.89022 0.00000 0.00000 -0.00000 -0.00000 -2.89022 D6 -0.81325 -0.00000 0.00000 -0.00000 -0.00000 -0.81325 D7 1.30911 0.00000 0.00000 -0.00000 -0.00000 1.30911 D8 3.02681 0.00000 0.00000 -0.00000 -0.00000 3.02681 D9 0.01442 0.00000 0.00000 0.00000 0.00000 0.01442 D10 -1.01124 -0.00000 0.00000 0.00000 0.00000 -1.01124 D11 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0.00000 -0.00001 -0.00001 0.00713 D103 0.00222 0.00000 0.00000 -0.00000 -0.00000 0.00222 D104 -3.13415 -0.00000 0.00000 -0.00001 -0.00001 -3.13416 D105 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D106 0.00050 -0.00000 0.00000 0.00000 0.00000 0.00050 D107 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D108 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D109 -0.00167 -0.00000 0.00000 0.00000 0.00000 -0.00166 D110 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D111 3.13478 -0.00000 0.00000 0.00000 0.00000 3.13478 D112 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D113 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D114 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D115 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13902 0.00000 0.00000 0.00000 0.00000 3.13903 D120 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D121 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.110161D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563775 2.599344 2 9 0 -3.557639 -0.956626 1.729429 3 9 0 -6.923133 -0.957272 -1.513398 4 8 0 -0.782905 0.324093 -1.209763 5 7 0 -2.191446 1.985873 0.816350 6 7 0 1.565467 -1.040962 0.233163 7 7 0 -1.983733 2.729472 -0.291354 8 7 0 -3.807505 3.454268 0.812078 9 7 0 8.668240 0.759149 -1.745502 10 6 0 -1.504159 -0.181152 -0.113052 11 6 0 -0.862871 -1.542495 0.272649 12 6 0 -1.381599 0.814053 1.060324 13 6 0 -2.968663 -0.393862 -0.487144 14 6 0 -0.774668 -2.470207 -0.935777 15 6 0 0.493708 -1.360425 0.886704 16 6 0 -3.929640 -0.773783 0.442630 17 6 0 -3.407238 -0.212302 -1.795935 18 6 0 2.658687 -0.932242 1.061394 19 6 0 -5.260512 -0.969856 0.133251 20 6 0 -4.733916 -0.398495 -2.159669 21 6 0 -3.287265 2.421186 1.450476 22 6 0 2.399401 -1.179312 2.382285 23 6 0 -5.637028 -0.774493 -1.183372 24 6 0 3.956222 -0.572928 0.480101 25 6 0 -2.977924 3.597058 -0.246064 26 6 0 5.120883 -0.526472 1.254039 27 6 0 4.038288 -0.268097 -0.882552 28 6 0 6.333157 -0.183547 0.688094 29 6 0 5.245844 0.075442 -1.460247 30 6 0 6.401981 0.119874 -0.675900 31 6 0 7.652169 0.472713 -1.265718 32 1 0 -1.515927 -1.984390 1.025787 33 1 0 -0.339406 1.116155 1.146258 34 1 0 -1.705981 0.376723 1.999347 35 1 0 -0.102074 -2.047180 -1.677554 36 1 0 -1.756504 -2.606805 -1.385850 37 1 0 -0.393719 -3.443800 -0.632941 38 1 0 -1.027713 1.260005 -1.300211 39 1 0 -2.679614 0.076307 -2.539471 40 1 0 -5.971671 -1.260274 0.890819 41 1 0 -5.066805 -0.256776 -3.176833 42 1 0 -3.654538 1.967354 2.355638 43 1 0 3.074137 -1.158217 3.220541 44 1 0 -3.100061 4.356497 -0.999994 45 1 0 5.085372 -0.764286 2.307561 46 1 0 3.139052 -0.304030 -1.478853 47 1 0 7.227465 -0.151309 1.293106 48 1 0 5.300255 0.309960 -2.513437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433554 0.000000 3 F 8.724414 4.673594 0.000000 4 O 4.518224 4.240076 6.279848 0.000000 5 N 4.941081 3.370237 6.039760 2.975001 0.000000 6 N 2.557699 5.337803 8.666823 3.075755 4.859653 7 N 5.851983 4.488660 6.283562 2.841005 1.350219 8 N 7.008549 4.512201 5.880193 4.799379 2.183541 9 N 9.328327 12.825410 15.687285 9.476310 11.225004 10 C 3.786427 2.865812 5.650542 1.406505 2.456043 11 C 2.829498 3.118850 6.345016 2.384973 3.809213 12 C 3.543180 2.884121 6.361622 2.398289 1.445177 13 C 4.970132 2.361524 4.124132 2.411467 2.822464 14 C 3.954057 4.139949 6.358163 2.807712 4.993381 15 C 1.743189 4.157722 7.805931 2.976998 4.291004 16 C 5.210341 1.351913 3.580603 3.719903 3.282787 17 C 6.197074 3.606222 3.605042 2.741978 3.624108 18 C 2.533413 6.252166 9.921767 4.310579 5.665618 19 C 6.521204 2.334039 2.340068 4.850459 4.315336 20 C 7.351729 4.101246 2.350015 4.127340 4.583236 21 C 5.785857 3.400078 5.780836 4.212658 1.338818 22 C 1.710243 5.996844 10.106201 5.028928 5.791927 23 C 7.462530 3.583495 1.340296 4.976956 4.846704 24 C 3.971304 7.626674 11.067165 5.110736 6.667409 25 C 6.971841 4.997468 6.157332 4.056985 2.084032 26 C 4.692076 8.702171 12.365380 6.453565 7.744263 27 C 4.963277 8.061924 11.001167 4.868435 6.839314 28 C 6.063136 9.975463 13.460106 7.382270 8.797254 29 C 6.277401 9.420218 12.212835 6.039072 8.009115 30 C 6.748278 10.302354 13.394787 7.207587 8.919402 31 C 8.171020 11.690753 14.647376 8.436569 10.174547 32 H 2.788264 2.391652 6.061379 3.296074 4.032763 33 H 3.236362 3.872148 7.397184 2.524854 2.072510 34 H 3.184851 2.297675 6.429432 3.339645 2.055364 35 H 4.387104 4.973708 6.909537 2.511035 5.181751 36 H 4.820566 3.958806 5.425061 3.093391 5.111903 37 H 3.909437 4.666607 7.042107 3.831607 5.900306 38 H 5.131308 4.526887 6.302202 0.971618 2.522100 39 H 6.390607 4.478994 4.486488 2.329597 3.891823 40 H 6.939268 2.573523 2.603334 5.817728 4.983284 41 H 8.299053 5.180616 2.589144 4.749586 5.407650 42 H 5.648267 2.991854 5.848641 4.864017 2.123768 43 H 2.442403 6.800332 11.063272 6.058186 6.587245 44 H 7.925005 5.990693 6.566248 4.655480 3.121625 45 H 4.420936 8.664460 12.603220 6.927685 7.920805 46 H 4.892847 7.454169 10.083427 3.981043 6.239056 47 H 6.759888 10.823927 14.448719 8.405736 9.670094 48 H 7.098054 9.902951 12.329525 6.221303 8.367899 6 7 8 9 10 6 N 0.000000 7 N 5.204624 0.000000 8 N 7.029300 2.251452 0.000000 9 N 7.589789 10.929833 13.017261 0.000000 10 C 3.206515 2.955252 4.401994 10.345374 0.000000 11 C 2.479903 4.452430 5.824903 10.010623 1.553470 12 C 3.579172 2.420419 3.594076 10.434316 1.543458 13 C 4.636369 3.280798 4.147256 11.761395 1.526422 14 C 2.980838 5.377153 6.881315 10.012637 2.539450 15 C 1.295314 4.924713 6.456568 8.845568 2.526197 16 C 5.505584 4.074075 4.245919 12.878058 2.557920 17 C 5.434310 3.597800 4.517265 12.114596 2.540626 18 C 1.375832 6.065487 7.817625 6.845012 4.390073 19 C 6.827081 4.960101 4.705838 14.160837 3.846156 20 C 6.769094 4.564897 4.953110 13.458435 3.829780 21 C 6.084187 2.197318 1.321158 12.486422 3.520831 22 C 2.309396 6.452814 7.903246 7.752071 4.739284 23 C 7.345305 5.140042 5.021095 14.398220 4.310249 24 C 2.448621 6.839887 8.752370 5.378741 5.506458 25 C 6.510246 1.320293 1.352131 12.080364 4.057653 26 C 3.734685 7.966491 9.785588 4.820146 6.773431 27 C 2.820812 6.752752 8.847838 4.820412 5.596284 28 C 4.865489 8.866547 10.774140 3.501954 7.878157 29 C 4.202282 7.789542 9.926885 3.501660 6.887910 30 C 5.056264 8.790795 10.842779 2.586243 7.931863 31 C 6.448705 9.944493 12.022106 1.159586 9.251730 32 H 3.318629 4.916727 5.905591 10.905242 2.132782 33 H 3.019178 2.715388 4.195969 9.467176 2.150701 34 H 3.978896 3.295434 3.911175 11.036060 2.194125 35 H 2.728371 5.317763 7.084802 9.208611 2.809906 36 H 4.013548 5.452102 6.765656 10.960579 2.750907 37 H 3.219034 6.383895 7.831051 10.050954 3.485432 38 H 3.790814 2.022647 4.123566 9.719087 1.926988 39 H 5.191965 3.546487 4.890362 11.396072 2.708411 40 H 7.568954 5.763615 5.188133 15.011837 4.704352 41 H 7.498670 5.171944 5.591877 13.846742 4.699460 42 H 6.387747 3.221642 2.148695 13.043388 3.915947 43 H 3.348770 7.282141 8.627440 7.722167 5.747025 44 H 7.240193 2.096561 2.144317 12.328407 4.891199 45 H 4.095046 8.302587 9.955698 5.620064 7.044240 46 H 2.439311 6.070850 8.223614 5.636787 4.841479 47 H 5.828652 9.780367 11.619042 3.483949 8.844175 48 H 4.828814 7.990505 10.192988 3.483507 7.232087 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053865 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166209 3.065172 1.390071 3.838190 4.484123 17 C 3.538681 3.648950 1.392209 3.573295 4.871563 18 C 3.660041 4.401529 5.861305 4.259337 2.213818 19 C 4.436958 4.368954 2.443201 4.849399 5.816467 20 C 4.712738 4.803816 2.431764 4.633092 6.126479 21 C 4.793301 2.523224 3.432255 5.994420 5.377191 22 C 3.901908 4.474041 6.137318 4.769765 2.429245 23 C 5.049990 5.066194 2.783843 5.155511 6.497265 24 C 4.920036 5.545513 6.994402 5.290151 3.574140 25 C 5.581893 3.464105 3.998206 6.491668 6.157275 26 C 6.148231 6.642049 8.275872 6.582623 4.716053 27 C 5.194221 5.858412 7.019225 5.293077 4.109439 28 C 7.334995 7.787889 9.378127 7.641135 5.960172 29 C 6.552637 7.128943 8.285246 6.557588 5.491146 30 C 7.512742 8.005028 9.386614 7.634156 6.288140 31 C 8.884455 9.334664 10.684531 8.932033 7.696549 32 H 1.090399 2.801878 2.632334 2.152491 2.108865 33 H 2.847038 1.088493 3.444001 4.169689 2.625813 34 H 2.715828 1.085470 2.893234 4.193722 3.015675 35 H 2.153326 4.161708 3.516798 1.086999 2.720663 36 H 2.163783 4.222155 2.678455 1.088682 3.432408 37 H 2.157582 4.687469 3.994210 1.088447 2.727141 38 H 3.217930 2.428217 2.676498 3.756504 3.736840 39 H 3.718750 3.897132 2.125242 3.561655 4.885985 40 H 5.153797 5.039873 3.415774 5.639967 6.466157 41 H 5.587939 5.716722 3.414003 5.323912 6.974932 42 H 4.944824 2.859055 3.758614 6.230490 5.517230 43 H 4.933332 5.330101 7.130681 5.814602 3.485154 44 H 6.436050 4.443752 4.779768 7.212174 7.011277 45 H 6.334671 6.772626 8.533174 6.911546 4.843303 46 H 4.540589 5.304132 6.188355 4.506047 3.702658 47 H 8.272259 8.666147 10.353219 8.624346 6.853511 48 H 7.012702 7.594277 8.542613 6.864621 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619216 6.743745 0.000000 19 C 1.380356 2.780337 7.973492 0.000000 20 C 2.749484 1.388180 8.081504 2.420999 0.000000 21 C 3.411192 4.181966 6.837486 4.138593 4.803805 22 C 6.632003 7.218705 1.368586 7.986006 8.492540 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888508 7.715630 1.466494 9.231796 9.083904 25 C 4.525961 4.134929 7.348156 5.119648 4.765484 26 C 9.090188 9.062555 2.502833 10.451130 10.430093 27 C 8.093188 7.501549 2.474533 9.380405 8.865641 28 C 10.282686 10.052190 3.768504 11.633542 11.429613 29 C 9.409125 8.664371 3.750664 10.677800 10.015459 30 C 10.430346 9.878543 4.258801 11.741209 11.246265 31 C 11.773296 11.093280 5.685438 13.068108 12.448825 32 H 2.762544 3.831380 4.305309 3.980932 4.797671 33 H 4.117856 4.453414 3.632037 5.440120 5.703949 34 H 2.948167 4.200642 4.652255 4.234416 5.202573 35 H 4.557080 3.782183 4.045580 5.572174 4.940097 36 H 3.380211 2.937131 5.318560 4.155159 3.786873 37 H 4.559449 4.569074 4.300684 5.512996 5.517435 38 H 3.949047 2.841755 4.896189 4.994365 4.150329 39 H 3.343374 1.079620 6.517734 3.859914 2.142392 40 H 2.146494 3.859172 8.638274 1.078888 3.402966 41 H 3.828963 2.159402 8.837536 3.391557 1.079594 42 H 3.353970 4.695489 7.066791 4.018129 5.210595 43 H 7.544367 8.250335 2.210335 8.890063 9.512599 44 H 5.393435 4.647774 8.085991 5.858483 5.159871 45 H 9.205894 9.448164 2.733119 10.573892 10.793904 46 H 7.340243 6.554607 2.660499 8.578746 7.902915 47 H 11.206774 11.074422 4.640828 12.568407 12.452204 48 H 9.752117 8.752600 4.615231 10.962331 10.065369 21 22 23 24 25 21 C 0.000000 22 C 6.794853 0.000000 23 C 4.761397 8.801249 0.000000 24 C 7.897750 2.531738 9.738492 0.000000 25 C 2.087250 7.657517 5.201907 8.123946 0.000000 26 C 8.912027 3.017550 11.033365 1.399133 9.211107 27 C 8.144874 3.765027 9.693227 1.398743 8.035656 28 C 9.995918 4.397302 12.130001 2.417581 10.092664 29 C 9.316049 4.943855 10.919522 2.418359 9.028089 30 C 10.183270 5.202022 12.082845 2.792499 10.012901 31 C 11.438770 6.605202 13.347848 4.219155 11.126550 32 H 4.767295 4.221140 4.829877 5.677536 5.908266 33 H 3.238136 3.781269 6.088228 4.663603 3.880106 34 H 2.642261 4.407046 5.187304 5.938897 4.126775 35 H 6.316352 4.846944 5.700848 4.826869 6.494391 36 H 5.972325 5.788621 4.296141 6.344578 6.424866 37 H 6.863767 4.692655 5.909354 5.329424 7.510092 38 H 3.744355 5.590721 5.039704 5.600783 3.221237 39 H 4.667695 7.183081 3.362910 7.319402 4.212409 40 H 4.590468 8.503286 2.156440 9.960131 5.817963 41 H 5.634734 9.354095 2.137071 9.741054 5.273032 42 H 1.077113 6.822931 4.896180 8.239802 3.143660 43 H 7.510839 1.076284 9.768628 2.937796 8.441413 44 H 3.128142 8.504650 5.726856 8.733902 1.077067 45 H 8.999048 2.718873 11.276372 2.156666 9.516253 46 H 7.570028 4.027604 8.793647 2.139527 7.359053 47 H 10.825989 5.055028 13.115505 3.397024 10.980404 48 H 9.690995 5.882260 11.071101 3.398115 9.190987 26 27 28 29 30 26 C 0.000000 27 C 2.409107 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798887 6.118555 8.060098 7.492985 8.367612 33 H 5.703034 5.019604 6.813387 6.250758 7.054015 34 H 6.926567 6.458929 8.164621 7.770936 8.541778 35 H 6.179488 4.575998 7.105041 5.757862 6.928359 36 H 7.654754 6.269169 8.695749 7.498858 8.631320 37 H 6.517848 5.458029 7.591130 6.698819 7.673536 38 H 6.893542 5.307909 7.760129 6.386417 7.542547 39 H 8.694931 6.927784 9.576781 7.998600 9.270931 40 H 11.122732 10.214134 12.353511 11.538817 12.548573 41 H 11.112801 9.389705 12.037531 10.459816 11.744342 42 H 9.189162 8.640757 10.351865 9.866971 10.664754 43 H 2.907817 4.307816 4.240811 5.305470 5.281128 44 H 9.823847 8.506273 10.604114 9.391134 10.408785 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141610 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372390 3.318447 0.000000 34 H 9.911854 2.561015 1.772582 0.000000 35 H 8.163807 3.051389 4.246990 4.686942 0.000000 36 H 9.900555 2.502254 4.720188 4.512600 1.770709 37 H 8.970830 2.478025 4.895068 4.821553 1.768282 38 H 8.715582 4.021781 2.545520 3.482430 3.454949 39 H 10.417548 4.279218 4.488034 4.651783 3.449031 40 H 13.901903 4.516218 6.118421 4.701564 6.455070 41 H 12.882422 5.766750 6.551515 6.203974 5.486523 42 H 11.966193 4.685984 3.630046 2.540457 6.708437 43 H 6.613987 5.154434 4.596488 5.166904 5.905075 44 H 11.435245 6.842523 4.767329 5.174756 7.103105 45 H 4.570223 6.834379 5.857721 6.893430 6.666074 46 H 4.584427 5.546680 4.583427 6.002970 3.685506 47 H 2.667837 8.937480 7.673694 8.976863 8.132729 48 H 2.667356 8.015640 6.771196 8.334088 5.953148 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935822 4.793014 0.000000 39 H 3.063016 4.609916 2.380270 0.000000 40 H 4.976344 6.180872 5.966167 4.938723 0.000000 41 H 4.437155 6.202115 4.704955 2.493162 4.286208 42 H 6.206787 6.988929 4.556949 5.337474 4.234665 43 H 6.830252 5.665620 6.565834 8.234528 9.341556 44 H 7.102225 8.264602 3.738050 4.568018 6.585547 45 H 7.990459 6.771025 7.381299 9.192134 11.158466 46 H 5.410906 4.801479 4.454217 5.926757 9.462295 47 H 9.691129 8.522477 8.767272 10.625002 13.251749 48 H 7.718603 7.074484 6.512886 7.983331 11.879011 41 42 43 44 45 41 H 0.000000 42 H 6.127764 0.000000 43 H 10.392975 7.469426 0.000000 44 H 5.467083 4.156406 9.292239 0.000000 45 H 11.550014 9.156975 2.243608 10.206059 0.000000 46 H 8.379824 8.124984 4.776835 7.802330 4.282164 47 H 13.082070 11.137131 4.688177 11.499409 2.448148 48 H 10.403711 10.326817 6.323737 9.446178 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901103 0.0620181 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3308730856 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2910576113 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1090. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3570 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 611. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3633 238. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000599 -0.000003152 -0.000001988 2 9 0.000000437 -0.000003360 -0.000000747 3 9 0.000000042 0.000000041 -0.000000578 4 8 -0.000000291 0.000001569 0.000000573 5 7 -0.000000599 -0.000002017 0.000002791 6 7 0.000000311 0.000000127 -0.000001334 7 7 -0.000000818 0.000000019 0.000004194 8 7 -0.000000892 -0.000002014 0.000004889 9 7 -0.000000428 0.000004702 0.000000395 10 6 -0.000000045 -0.000000354 0.000000147 11 6 0.000000468 -0.000000621 -0.000001861 12 6 -0.000000147 -0.000001902 0.000001310 13 6 0.000000125 -0.000000166 -0.000000095 14 6 0.000000575 0.000001055 -0.000003014 15 6 0.000000473 -0.000001097 -0.000001776 16 6 0.000000314 -0.000001609 -0.000000648 17 6 -0.000000131 0.000001418 0.000000145 18 6 0.000000446 -0.000000556 -0.000001323 19 6 0.000000032 -0.000001692 -0.000000857 20 6 -0.000000120 0.000001519 0.000000022 21 6 -0.000000349 -0.000002808 0.000003717 22 6 0.000000501 -0.000002617 -0.000001743 23 6 0.000000264 -0.000000041 -0.000000210 24 6 0.000000030 0.000000446 -0.000001049 25 6 -0.000001203 -0.000000607 0.000005042 26 6 0.000000235 -0.000000202 -0.000001117 27 6 -0.000000058 0.000002299 -0.000000415 28 6 0.000000084 0.000000880 -0.000000828 29 6 -0.000000087 0.000003437 -0.000000167 30 6 -0.000000118 0.000002635 -0.000000170 31 6 -0.000000243 0.000003984 0.000000052 32 1 0.000000616 -0.000001829 -0.000002332 33 1 -0.000000243 -0.000001632 0.000001616 34 1 0.000000035 -0.000003165 0.000000810 35 1 0.000000398 0.000002203 -0.000002590 36 1 0.000000567 0.000001323 -0.000003209 37 1 0.000000905 0.000000706 -0.000004432 38 1 -0.000000460 0.000001411 0.000001881 39 1 -0.000000263 0.000002613 0.000000453 40 1 0.000000461 -0.000002879 -0.000001008 41 1 -0.000000240 0.000002786 0.000000253 42 1 -0.000000446 -0.000004228 0.000003136 43 1 0.000000583 -0.000003425 -0.000001677 44 1 -0.000001373 0.000000441 0.000006244 45 1 0.000000385 -0.000001667 -0.000001278 46 1 -0.000000099 0.000002867 -0.000000571 47 1 0.000000108 0.000000306 -0.000000727 48 1 -0.000000341 0.000004853 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006244 RMS 0.000001819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000049 Search for a local minimum. Step number 258 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 258 DE= -9.09D-13 DEPred=-1.11D-11 R= 8.19D-02 Trust test= 8.19D-02 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-3.32895598D-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= 1.41320465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003457 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 -0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 -0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 -0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 -0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 -0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 -0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 -0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 -0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 -0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 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 0.000231 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.294150D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747129 -1.563770 2.599355 2 9 0 -3.557641 -0.956616 1.729433 3 9 0 -6.923130 -0.957279 -1.513400 4 8 0 -0.782903 0.324084 -1.209763 5 7 0 -2.191443 1.985875 0.816336 6 7 0 1.565466 -1.040962 0.233172 7 7 0 -1.983724 2.729470 -0.291370 8 7 0 -3.807499 3.454275 0.812050 9 7 0 8.668228 0.759166 -1.745508 10 6 0 -1.504157 -0.181155 -0.113049 11 6 0 -0.862871 -1.542497 0.272661 12 6 0 -1.381599 0.814056 1.060321 13 6 0 -2.968661 -0.393866 -0.487143 14 6 0 -0.774670 -2.470217 -0.935758 15 6 0 0.493708 -1.360424 0.886714 16 6 0 -3.929639 -0.773780 0.442632 17 6 0 -3.407234 -0.212314 -1.795936 18 6 0 2.658687 -0.932243 1.061401 19 6 0 -5.260512 -0.969853 0.133252 20 6 0 -4.733911 -0.398508 -2.159670 21 6 0 -3.287263 2.421196 1.450457 22 6 0 2.399403 -1.179312 2.382293 23 6 0 -5.637025 -0.774499 -1.183372 24 6 0 3.956220 -0.572928 0.480105 25 6 0 -2.977915 3.597057 -0.246090 26 6 0 5.120895 -0.526534 1.254026 27 6 0 4.038269 -0.268031 -0.882535 28 6 0 6.333166 -0.183604 0.688079 29 6 0 5.245823 0.075513 -1.460232 30 6 0 6.401973 0.119884 -0.675901 31 6 0 7.652159 0.472728 -1.265722 32 1 0 -1.515928 -1.984386 1.025803 33 1 0 -0.339406 1.116157 1.146254 34 1 0 -1.705984 0.376733 1.999346 35 1 0 -0.102080 -2.047194 -1.677541 36 1 0 -1.756508 -2.606822 -1.385827 37 1 0 -0.393718 -3.443807 -0.632917 38 1 0 -1.027707 1.259996 -1.300215 39 1 0 -2.679608 0.076289 -2.539473 40 1 0 -5.971672 -1.260265 0.890822 41 1 0 -5.066798 -0.256796 -3.176835 42 1 0 -3.654541 1.967370 2.355620 43 1 0 3.074140 -1.158212 3.220548 44 1 0 -3.100047 4.356492 -1.000024 45 1 0 5.085395 -0.764405 2.307536 46 1 0 3.139023 -0.303918 -1.478822 47 1 0 7.227485 -0.151414 1.293077 48 1 0 5.300222 0.310082 -2.513411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433559 0.000000 3 F 8.724417 4.673594 0.000000 4 O 4.518226 4.240075 6.279847 0.000000 5 N 4.941088 3.370237 6.039759 2.974998 0.000000 6 N 2.557699 5.337803 8.666821 3.075752 4.859650 7 N 5.851987 4.488662 6.283566 2.841003 1.350219 8 N 7.008557 4.512203 5.880194 4.799375 2.183541 9 N 9.328326 12.825405 15.687273 9.476297 11.224987 10 C 3.786430 2.865811 5.650541 1.406505 2.456042 11 C 2.829498 3.118850 6.345016 2.384974 3.809212 12 C 3.543186 2.884120 6.361622 2.398289 1.445178 13 C 4.970135 2.361524 4.124132 2.411467 2.822462 14 C 3.954054 4.139947 6.358161 2.807715 4.993380 15 C 1.743190 4.157723 7.805931 2.976998 4.291004 16 C 5.210346 1.351913 3.580603 3.719902 3.282785 17 C 6.197076 3.606222 3.605042 2.741977 3.624107 18 C 2.533413 6.252167 9.921766 4.310578 5.665619 19 C 6.521208 2.334039 2.340068 4.850459 4.315335 20 C 7.351731 4.101246 2.350015 4.127339 4.583235 21 C 5.785866 3.400080 5.780837 4.212655 1.338818 22 C 1.710243 5.996848 10.106203 5.028930 5.791934 23 C 7.462533 3.583495 1.340296 4.976955 4.846703 24 C 3.971303 7.626673 11.067161 5.110731 6.667405 25 C 6.971847 4.997470 6.157335 4.056981 2.084033 26 C 4.692077 8.702181 12.365384 6.453575 7.744292 27 C 4.963275 8.061909 11.001151 4.868406 6.839267 28 C 6.063137 9.975471 13.460106 7.382274 8.797275 29 C 6.277399 9.420203 12.212817 6.039044 8.009069 30 C 6.748278 10.302349 13.394778 7.207576 8.919389 31 C 8.171020 11.690748 14.647365 8.436556 10.174531 32 H 2.788263 2.391652 6.061381 3.296075 4.032762 33 H 3.236367 3.872147 7.397183 2.524853 2.072510 34 H 3.184859 2.297674 6.429431 3.339645 2.055364 35 H 4.387105 4.973704 6.909528 2.511035 5.181748 36 H 4.820564 3.958801 5.425058 3.093399 5.111904 37 H 3.909431 4.666608 7.042109 3.831608 5.900306 38 H 5.131310 4.526886 6.302203 0.971618 2.522096 39 H 6.390608 4.478994 4.486488 2.329597 3.891822 40 H 6.939271 2.573522 2.603335 5.817727 4.983283 41 H 8.299055 5.180616 2.589143 4.749585 5.407648 42 H 5.648279 2.991854 5.848637 4.864015 2.123768 43 H 2.442404 6.800337 11.063275 6.058187 6.587252 44 H 7.925011 5.990696 6.566253 4.655476 3.121626 45 H 4.420938 8.664480 12.603231 6.927707 7.920865 46 H 4.892843 7.454142 10.083403 3.980990 6.238973 47 H 6.759890 10.823941 14.448724 8.405749 9.670134 48 H 7.098052 9.902928 12.329499 6.221261 8.367828 6 7 8 9 10 6 N 0.000000 7 N 5.204618 0.000000 8 N 7.029296 2.251451 0.000000 9 N 7.589787 10.929808 13.017238 0.000000 10 C 3.206513 2.955253 4.401993 10.345364 0.000000 11 C 2.479903 4.452431 5.824903 10.010620 1.553470 12 C 3.579170 2.420420 3.594077 10.434305 1.543458 13 C 4.636367 3.280800 4.147257 11.761384 1.526421 14 C 2.980840 5.377154 6.881314 10.012639 2.539449 15 C 1.295314 4.924711 6.456569 8.845566 2.526196 16 C 5.505583 4.074077 4.245920 12.878050 2.557919 17 C 5.434306 3.597804 4.517265 12.114582 2.540626 18 C 1.375832 6.065485 7.817626 6.845012 4.390073 19 C 6.827080 4.960104 4.705840 14.160828 3.846155 20 C 6.769091 4.564901 4.953110 13.458420 3.829779 21 C 6.084184 2.197317 1.321159 12.486405 3.520831 22 C 2.309396 6.452817 7.903254 7.752071 4.739286 23 C 7.345303 5.140046 5.021096 14.398208 4.310248 24 C 2.448619 6.839878 8.752364 5.378741 5.506454 25 C 6.510240 1.320293 1.352130 12.080337 4.057653 26 C 3.734682 7.966518 9.785621 4.820146 6.773440 27 C 2.820812 6.752695 8.847783 4.820413 5.596262 28 C 4.865487 8.866564 10.774164 3.501953 7.878162 29 C 4.202281 7.789485 9.926829 3.501660 6.887889 30 C 5.056262 8.790775 10.842762 2.586243 7.931855 31 C 6.448703 9.944470 12.022084 1.159586 9.251721 32 H 3.318629 4.916727 5.905592 10.905241 2.132783 33 H 3.019175 2.715386 4.195969 9.467165 2.150700 34 H 3.978896 3.295434 3.911176 11.036053 2.194125 35 H 2.728376 5.317760 7.084797 9.208615 2.809903 36 H 4.013550 5.452107 6.765658 10.960583 2.750909 37 H 3.219033 6.383896 7.831052 10.050956 3.485432 38 H 3.790809 2.022644 4.123562 9.719068 1.926988 39 H 5.191961 3.546490 4.890361 11.396056 2.708411 40 H 7.568953 5.763618 5.188135 15.011829 4.704351 41 H 7.498667 5.171948 5.591877 13.846727 4.699460 42 H 6.387747 3.221642 2.148695 13.043376 3.915946 43 H 3.348770 7.282144 8.627447 7.722168 5.747027 44 H 7.240186 2.096561 2.144317 12.328374 4.891199 45 H 4.095042 8.302645 9.955767 5.620065 7.044261 46 H 2.439312 6.070752 8.223520 5.636788 4.841439 47 H 5.828649 9.780405 11.619089 3.483948 8.844187 48 H 4.828813 7.990417 10.192900 3.483507 7.232055 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053864 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166209 3.065171 1.390071 3.838188 4.484123 17 C 3.538681 3.648950 1.392209 3.573293 4.871562 18 C 3.660040 4.401530 5.861304 4.259337 2.213818 19 C 4.436958 4.368954 2.443202 4.849397 5.816468 20 C 4.712737 4.803816 2.431764 4.633090 6.126479 21 C 4.793301 2.523224 3.432254 5.994419 5.377192 22 C 3.901907 4.474048 6.137320 4.769763 2.429245 23 C 5.049990 5.066193 2.783843 5.155508 6.497265 24 C 4.920034 5.545510 6.994398 5.290151 3.574139 25 C 5.581893 3.464106 3.998207 6.491667 6.157275 26 C 6.148228 6.642072 8.275879 6.582609 4.716052 27 C 5.194220 5.858376 7.019205 5.293094 4.109438 28 C 7.334992 7.787906 9.378131 7.641124 5.960170 29 C 6.552635 7.128910 8.285226 6.557603 5.491145 30 C 7.512739 8.005019 9.386605 7.634158 6.288138 31 C 8.884452 9.334653 10.684520 8.932035 7.696548 32 H 1.090399 2.801876 2.632336 2.152491 2.108864 33 H 2.847037 1.088493 3.444000 4.169689 2.625813 34 H 2.715828 1.085470 2.893234 4.193722 3.015677 35 H 2.153325 4.161706 3.516792 1.086999 2.720665 36 H 2.163783 4.222156 2.678456 1.088682 3.432408 37 H 2.157582 4.687468 3.994212 1.088447 2.727139 38 H 3.217930 2.428215 2.676499 3.756507 3.736839 39 H 3.718749 3.897132 2.125242 3.561654 4.885983 40 H 5.153796 5.039872 3.415774 5.639965 6.466157 41 H 5.587939 5.716722 3.414003 5.323910 6.974931 42 H 4.944825 2.859056 3.758611 6.230489 5.517233 43 H 4.933333 5.330106 7.130683 5.814601 3.485154 44 H 6.436051 4.443753 4.779770 7.212174 7.011276 45 H 6.334668 6.772673 8.533191 6.911521 4.843301 46 H 4.540588 5.304068 6.188322 4.506081 3.702656 47 H 8.272256 8.666177 10.353229 8.624328 6.853509 48 H 7.012700 7.594226 8.542583 6.864646 6.119968 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619217 6.743743 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749483 1.388180 8.081502 2.420999 0.000000 21 C 3.411192 4.181965 6.837488 4.138594 4.803804 22 C 6.632007 7.218706 1.368586 7.986010 8.492541 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888506 7.715624 1.466493 9.231793 9.083898 25 C 4.525962 4.134930 7.348154 5.119650 4.765485 26 C 9.090196 9.062559 2.502832 10.451137 10.430096 27 C 8.093171 7.501528 2.474532 9.380390 8.865621 28 C 10.282690 10.052191 3.768504 11.633546 11.429612 29 C 9.409108 8.664349 3.750663 10.677784 10.015438 30 C 10.430339 9.878531 4.258800 11.741202 11.246254 31 C 11.773288 11.093267 5.685438 13.068100 12.448812 32 H 2.762546 3.831382 4.305308 3.980934 4.797672 33 H 4.117854 4.453413 3.632039 5.440119 5.703948 34 H 2.948166 4.200642 4.652259 4.234415 5.202572 35 H 4.557074 3.782174 4.045584 5.572168 4.940088 36 H 3.380208 2.937134 5.318561 4.155155 3.786874 37 H 4.559451 4.569074 4.300680 5.512999 5.517436 38 H 3.949047 2.841757 4.896187 4.994366 4.150331 39 H 3.343374 1.079620 6.517731 3.859915 2.142392 40 H 2.146494 3.859172 8.638275 1.078888 3.402966 41 H 3.828962 2.159402 8.837534 3.391557 1.079593 42 H 3.353968 4.695487 7.066796 4.018126 5.210591 43 H 7.544371 8.250336 2.210335 8.890068 9.512600 44 H 5.393437 4.647776 8.085988 5.858487 5.159875 45 H 9.205912 9.448176 2.733118 10.573908 10.793914 46 H 7.340215 6.554574 2.660498 8.578721 7.902885 47 H 11.206784 11.074428 4.640827 12.568417 12.452209 48 H 9.752091 8.752568 4.615230 10.962306 10.065339 21 22 23 24 25 21 C 0.000000 22 C 6.794862 0.000000 23 C 4.761397 8.801251 0.000000 24 C 7.897747 2.531739 9.738487 0.000000 25 C 2.087250 7.657522 5.201910 8.123937 0.000000 26 C 8.912059 3.017552 11.033369 1.399133 9.211138 27 C 8.144827 3.765025 9.693210 1.398743 8.035596 28 C 9.995941 4.397304 12.130002 2.417581 10.092685 29 C 9.316002 4.943854 10.919503 2.418359 9.028028 30 C 10.183257 5.202022 12.082836 2.792499 10.012880 31 C 11.438754 6.605202 13.347837 4.219155 11.126524 32 H 4.767296 4.221140 4.829878 5.677535 5.908267 33 H 3.238136 3.781276 6.088227 4.663600 3.880105 34 H 2.642263 4.407054 5.187303 5.938897 4.126776 35 H 6.316349 4.846946 5.700839 4.826872 6.494386 36 H 5.972326 5.788619 4.296139 6.344580 6.424870 37 H 6.863768 4.692649 5.909355 5.329421 7.510092 38 H 3.744351 5.590722 5.039705 5.600775 3.221233 39 H 4.667694 7.183082 3.362910 7.319395 4.212410 40 H 4.590469 8.503289 2.156441 9.960128 5.817966 41 H 5.634733 9.354096 2.137071 9.741048 5.273034 42 H 1.077113 6.822943 4.896176 8.239803 3.143660 43 H 7.510847 1.076284 9.768630 2.937797 8.441418 44 H 3.128142 8.504655 5.726861 8.733892 1.077067 45 H 8.999113 2.718877 11.276384 2.156665 9.516319 46 H 7.569946 4.027601 8.793621 2.139527 7.358952 47 H 10.826034 5.055031 13.115511 3.397024 10.980449 48 H 9.690920 5.882258 11.071074 3.398115 9.190892 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798884 6.118556 8.060095 7.492985 8.367610 33 H 5.703063 5.019562 6.813407 6.250719 7.054006 34 H 6.926591 6.458901 8.164639 7.770909 8.541773 35 H 6.179478 4.576019 7.105034 5.757879 6.928364 36 H 7.654743 6.269185 8.695740 7.498873 8.631323 37 H 6.517821 5.458055 7.591108 6.698842 7.673536 38 H 6.893558 5.307866 7.760138 6.386375 7.542531 39 H 8.694933 6.927761 9.576780 7.998576 9.270918 40 H 11.122738 10.214120 12.353515 11.538802 12.548567 41 H 11.112803 9.389686 12.037529 10.459795 11.744330 42 H 9.189196 8.640717 10.351892 9.866931 10.664746 43 H 2.907822 4.307813 4.240815 5.305468 5.281129 44 H 9.823877 8.506208 10.604134 9.391066 10.408761 45 H 1.080614 3.394026 2.125301 3.863583 3.378793 46 H 3.383169 1.079579 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764338 0.000000 33 H 8.372379 3.318445 0.000000 34 H 9.911847 2.561013 1.772583 0.000000 35 H 8.163812 3.051389 4.246991 4.686942 0.000000 36 H 9.900558 2.502252 4.720189 4.512599 1.770709 37 H 8.970831 2.478027 4.895066 4.821554 1.768282 38 H 8.715564 4.021782 2.545517 3.482429 3.454948 39 H 10.417533 4.279220 4.488034 4.651783 3.449022 40 H 13.901896 4.516218 6.118419 4.701562 6.455064 41 H 12.882408 5.766751 6.551515 6.203973 5.486514 42 H 11.966183 4.685984 3.630048 2.540459 6.708433 43 H 6.613989 5.154434 4.596493 5.166912 5.905077 44 H 11.435215 6.842524 4.767328 5.174757 7.103100 45 H 4.570224 6.834373 5.857777 6.893476 6.666055 46 H 4.584428 5.546683 4.583351 6.002919 3.685546 47 H 2.667837 8.937476 7.673730 8.976893 8.132716 48 H 2.667356 8.015641 6.771137 8.334046 5.953175 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935831 4.793015 0.000000 39 H 3.063021 4.609916 2.380273 0.000000 40 H 4.976339 6.180874 5.966167 4.938723 0.000000 41 H 4.437156 6.202116 4.704957 2.493162 4.286208 42 H 6.206785 6.988931 4.556946 5.337472 4.234661 43 H 6.830251 5.665614 6.565834 8.234528 9.341560 44 H 7.102230 8.264602 3.738046 4.568020 6.585551 45 H 7.990436 6.770978 7.381334 9.192145 11.158481 46 H 5.410937 4.801533 4.454141 5.926720 9.462272 47 H 9.691113 8.522443 8.767293 10.625006 13.251758 48 H 7.718627 7.074524 6.512823 7.983296 11.878989 41 42 43 44 45 41 H 0.000000 42 H 6.127760 0.000000 43 H 10.392976 7.469438 0.000000 44 H 5.467087 4.156406 9.292243 0.000000 45 H 11.550023 9.157040 2.243618 10.206126 0.000000 46 H 8.379796 8.124913 4.776831 7.802222 4.282163 47 H 13.082072 11.137178 4.688183 11.499454 2.448149 48 H 10.403681 10.326753 6.323734 9.446073 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901098 0.0620183 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3313035578 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2914880792 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3297 2984. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2230 2067. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000695 -0.000003370 -0.000002053 2 9 0.000000352 -0.000003272 -0.000000913 3 9 0.000000187 0.000000050 -0.000000475 4 8 -0.000000159 0.000001180 0.000000694 5 7 -0.000000420 -0.000001376 0.000003151 6 7 0.000000269 0.000000130 -0.000001459 7 7 -0.000000840 -0.000000408 0.000003665 8 7 -0.000000982 -0.000002326 0.000005252 9 7 -0.000000358 0.000004859 0.000000348 10 6 0.000000086 -0.000000212 -0.000000115 11 6 0.000000390 -0.000000596 -0.000001824 12 6 -0.000000187 -0.000001695 0.000001372 13 6 -0.000000050 -0.000000232 -0.000000175 14 6 0.000000607 0.000000973 -0.000003171 15 6 0.000000395 -0.000000996 -0.000001662 16 6 0.000000138 -0.000001822 -0.000000440 17 6 -0.000000122 0.000001419 0.000000157 18 6 0.000000205 -0.000000786 -0.000001366 19 6 0.000000511 -0.000001658 -0.000000510 20 6 -0.000000090 0.000001535 0.000000020 21 6 -0.000000843 -0.000002953 0.000003578 22 6 0.000000537 -0.000002372 -0.000001551 23 6 -0.000000109 -0.000000014 -0.000000621 24 6 0.000000339 0.000000506 -0.000000904 25 6 -0.000000923 -0.000000434 0.000005352 26 6 0.000000236 -0.000000249 -0.000000925 27 6 0.000000002 0.000002332 -0.000000771 28 6 0.000000085 0.000000863 -0.000000514 29 6 -0.000000270 0.000003414 -0.000000294 30 6 -0.000000116 0.000002792 -0.000000395 31 6 -0.000000331 0.000003690 0.000000132 32 1 0.000000638 -0.000001771 -0.000002426 33 1 -0.000000243 -0.000001627 0.000001683 34 1 0.000000050 -0.000003143 0.000000756 35 1 0.000000413 0.000002195 -0.000002583 36 1 0.000000614 0.000001360 -0.000003156 37 1 0.000000879 0.000000746 -0.000004405 38 1 -0.000000545 0.000001456 0.000001922 39 1 -0.000000286 0.000002617 0.000000490 40 1 0.000000350 -0.000002893 -0.000001029 41 1 -0.000000232 0.000002788 0.000000223 42 1 -0.000000305 -0.000004126 0.000003012 43 1 0.000000589 -0.000003418 -0.000001690 44 1 -0.000001325 0.000000451 0.000006165 45 1 0.000000402 -0.000001609 -0.000001401 46 1 -0.000000046 0.000002838 -0.000000530 47 1 0.000000151 0.000000334 -0.000000692 48 1 -0.000000337 0.000004832 0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006165 RMS 0.000001819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000053 Search for a local minimum. Step number 259 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 259 DE= 1.36D-11 DEPred=-1.29D-11 R=-1.05D+00 Trust test=-1.05D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-3.64773721D-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= 1.41320464D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003318 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 -0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 -0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 -0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 0.00000 0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 -0.00000 0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 0.00000 0.00000 0.00000 0.00000 2.64378 R48 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 -0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 0.00000 0.00000 0.00000 0.00000 1.56033 A2 1.86440 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00001 -0.00001 0.00713 D103 0.00222 0.00000 0.00000 -0.00000 -0.00000 0.00222 D104 -3.13415 -0.00000 0.00000 -0.00001 -0.00001 -3.13416 D105 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D106 0.00050 -0.00000 0.00000 0.00000 0.00000 0.00050 D107 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D108 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D109 -0.00167 -0.00000 0.00000 0.00000 0.00000 -0.00166 D110 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D111 3.13478 -0.00000 0.00000 0.00000 0.00000 3.13478 D112 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D113 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D114 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D115 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13902 0.00000 0.00000 0.00000 0.00000 3.13903 D120 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D121 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.243558D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563775 2.599345 2 9 0 -3.557639 -0.956625 1.729430 3 9 0 -6.923133 -0.957273 -1.513398 4 8 0 -0.782905 0.324093 -1.209763 5 7 0 -2.191445 1.985873 0.816349 6 7 0 1.565467 -1.040962 0.233164 7 7 0 -1.983733 2.729472 -0.291354 8 7 0 -3.807505 3.454268 0.812077 9 7 0 8.668240 0.759150 -1.745502 10 6 0 -1.504158 -0.181152 -0.113052 11 6 0 -0.862871 -1.542495 0.272650 12 6 0 -1.381599 0.814053 1.060324 13 6 0 -2.968663 -0.393862 -0.487144 14 6 0 -0.774668 -2.470207 -0.935776 15 6 0 0.493708 -1.360425 0.886704 16 6 0 -3.929640 -0.773783 0.442630 17 6 0 -3.407238 -0.212302 -1.795935 18 6 0 2.658687 -0.932242 1.061394 19 6 0 -5.260512 -0.969855 0.133251 20 6 0 -4.733916 -0.398495 -2.159669 21 6 0 -3.287265 2.421187 1.450475 22 6 0 2.399401 -1.179313 2.382286 23 6 0 -5.637028 -0.774493 -1.183372 24 6 0 3.956222 -0.572928 0.480102 25 6 0 -2.977924 3.597058 -0.246065 26 6 0 5.120884 -0.526475 1.254039 27 6 0 4.038287 -0.268094 -0.882552 28 6 0 6.333157 -0.183549 0.688094 29 6 0 5.245843 0.075445 -1.460247 30 6 0 6.401981 0.119875 -0.675900 31 6 0 7.652168 0.472713 -1.265718 32 1 0 -1.515927 -1.984390 1.025788 33 1 0 -0.339406 1.116155 1.146258 34 1 0 -1.705981 0.376724 1.999347 35 1 0 -0.102074 -2.047181 -1.677553 36 1 0 -1.756504 -2.606806 -1.385849 37 1 0 -0.393720 -3.443800 -0.632940 38 1 0 -1.027713 1.260005 -1.300212 39 1 0 -2.679614 0.076306 -2.539471 40 1 0 -5.971671 -1.260273 0.890819 41 1 0 -5.066804 -0.256777 -3.176833 42 1 0 -3.654537 1.967355 2.355638 43 1 0 3.074137 -1.158217 3.220542 44 1 0 -3.100061 4.356496 -0.999995 45 1 0 5.085373 -0.764291 2.307560 46 1 0 3.139051 -0.304025 -1.478852 47 1 0 7.227466 -0.151313 1.293104 48 1 0 5.300254 0.309965 -2.513436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433554 0.000000 3 F 8.724414 4.673594 0.000000 4 O 4.518224 4.240076 6.279848 0.000000 5 N 4.941082 3.370237 6.039760 2.975001 0.000000 6 N 2.557699 5.337803 8.666823 3.075755 4.859653 7 N 5.851984 4.488659 6.283562 2.841005 1.350219 8 N 7.008549 4.512200 5.880193 4.799379 2.183541 9 N 9.328327 12.825410 15.687284 9.476309 11.225003 10 C 3.786427 2.865812 5.650542 1.406505 2.456043 11 C 2.829498 3.118850 6.345016 2.384973 3.809213 12 C 3.543181 2.884121 6.361622 2.398289 1.445177 13 C 4.970132 2.361524 4.124132 2.411467 2.822464 14 C 3.954056 4.139949 6.358163 2.807712 4.993381 15 C 1.743189 4.157723 7.805931 2.976998 4.291004 16 C 5.210342 1.351913 3.580603 3.719903 3.282787 17 C 6.197074 3.606222 3.605042 2.741978 3.624108 18 C 2.533413 6.252166 9.921767 4.310579 5.665618 19 C 6.521204 2.334039 2.340068 4.850459 4.315336 20 C 7.351729 4.101246 2.350015 4.127340 4.583236 21 C 5.785857 3.400078 5.780837 4.212658 1.338818 22 C 1.710243 5.996844 10.106201 5.028928 5.791928 23 C 7.462530 3.583495 1.340296 4.976956 4.846704 24 C 3.971304 7.626674 11.067165 5.110736 6.667409 25 C 6.971841 4.997467 6.157332 4.056985 2.084032 26 C 4.692076 8.702171 12.365380 6.453566 7.744264 27 C 4.963277 8.061924 11.001166 4.868434 6.839313 28 C 6.063136 9.975464 13.460106 7.382270 8.797255 29 C 6.277401 9.420218 12.212834 6.039071 8.009113 30 C 6.748278 10.302353 13.394786 7.207586 8.919402 31 C 8.171020 11.690753 14.647376 8.436568 10.174546 32 H 2.788264 2.391652 6.061379 3.296074 4.032763 33 H 3.236362 3.872148 7.397184 2.524854 2.072510 34 H 3.184851 2.297675 6.429432 3.339645 2.055364 35 H 4.387103 4.973708 6.909537 2.511035 5.181752 36 H 4.820566 3.958806 5.425061 3.093391 5.111903 37 H 3.909436 4.666607 7.042107 3.831607 5.900306 38 H 5.131309 4.526886 6.302202 0.971618 2.522100 39 H 6.390607 4.478994 4.486488 2.329597 3.891823 40 H 6.939268 2.573523 2.603334 5.817728 4.983284 41 H 8.299053 5.180616 2.589144 4.749586 5.407650 42 H 5.648268 2.991853 5.848641 4.864018 2.123768 43 H 2.442404 6.800332 11.063272 6.058186 6.587246 44 H 7.925006 5.990692 6.566247 4.655480 3.121625 45 H 4.420936 8.664461 12.603221 6.927686 7.920808 46 H 4.892847 7.454168 10.083426 3.981040 6.239052 47 H 6.759888 10.823927 14.448719 8.405737 9.670096 48 H 7.098054 9.902950 12.329524 6.221301 8.367897 6 7 8 9 10 6 N 0.000000 7 N 5.204624 0.000000 8 N 7.029300 2.251452 0.000000 9 N 7.589789 10.929832 13.017260 0.000000 10 C 3.206515 2.955252 4.401994 10.345373 0.000000 11 C 2.479903 4.452430 5.824903 10.010623 1.553470 12 C 3.579172 2.420419 3.594076 10.434315 1.543458 13 C 4.636369 3.280798 4.147256 11.761395 1.526422 14 C 2.980838 5.377153 6.881315 10.012637 2.539450 15 C 1.295314 4.924713 6.456568 8.845568 2.526197 16 C 5.505584 4.074075 4.245919 12.878058 2.557920 17 C 5.434309 3.597800 4.517265 12.114596 2.540626 18 C 1.375832 6.065488 7.817625 6.845012 4.390073 19 C 6.827081 4.960100 4.705838 14.160837 3.846156 20 C 6.769094 4.564897 4.953110 13.458434 3.829780 21 C 6.084186 2.197318 1.321158 12.486421 3.520831 22 C 2.309396 6.452814 7.903246 7.752071 4.739284 23 C 7.345305 5.140042 5.021095 14.398220 4.310249 24 C 2.448621 6.839887 8.752370 5.378741 5.506458 25 C 6.510246 1.320293 1.352131 12.080363 4.057653 26 C 3.734685 7.966493 9.785590 4.820146 6.773431 27 C 2.820812 6.752750 8.847835 4.820412 5.596283 28 C 4.865489 8.866548 10.774141 3.501954 7.878157 29 C 4.202282 7.789540 9.926883 3.501660 6.887910 30 C 5.056263 8.790794 10.842779 2.586243 7.931863 31 C 6.448705 9.944493 12.022105 1.159586 9.251730 32 H 3.318629 4.916726 5.905591 10.905242 2.132782 33 H 3.019178 2.715388 4.195969 9.467175 2.150701 34 H 3.978896 3.295434 3.911175 11.036059 2.194125 35 H 2.728371 5.317763 7.084802 9.208610 2.809906 36 H 4.013548 5.452102 6.765656 10.960579 2.750907 37 H 3.219034 6.383895 7.831051 10.050955 3.485432 38 H 3.790814 2.022647 4.123566 9.719086 1.926988 39 H 5.191965 3.546487 4.890362 11.396071 2.708411 40 H 7.568954 5.763614 5.188132 15.011837 4.704352 41 H 7.498670 5.171944 5.591878 13.846742 4.699460 42 H 6.387747 3.221642 2.148695 13.043387 3.915947 43 H 3.348770 7.282142 8.627440 7.722167 5.747025 44 H 7.240193 2.096561 2.144317 12.328406 4.891199 45 H 4.095046 8.302589 9.955701 5.620064 7.044241 46 H 2.439311 6.070846 8.223610 5.636787 4.841477 47 H 5.828652 9.780369 11.619044 3.483949 8.844175 48 H 4.828814 7.990502 10.192985 3.483507 7.232086 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053865 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166210 3.065172 1.390071 3.838190 4.484123 17 C 3.538681 3.648950 1.392209 3.573294 4.871563 18 C 3.660040 4.401529 5.861305 4.259337 2.213818 19 C 4.436958 4.368954 2.443201 4.849399 5.816467 20 C 4.712738 4.803817 2.431764 4.633092 6.126479 21 C 4.793301 2.523224 3.432255 5.994420 5.377191 22 C 3.901908 4.474042 6.137318 4.769765 2.429245 23 C 5.049990 5.066194 2.783843 5.155511 6.497265 24 C 4.920036 5.545512 6.994402 5.290151 3.574140 25 C 5.581893 3.464105 3.998205 6.491668 6.157275 26 C 6.148231 6.642049 8.275873 6.582622 4.716053 27 C 5.194221 5.858410 7.019224 5.293077 4.109439 28 C 7.334995 7.787890 9.378127 7.641134 5.960172 29 C 6.552637 7.128941 8.285245 6.557588 5.491146 30 C 7.512742 8.005028 9.386613 7.634156 6.288140 31 C 8.884455 9.334663 10.684530 8.932033 7.696549 32 H 1.090399 2.801878 2.632334 2.152491 2.108865 33 H 2.847038 1.088493 3.444001 4.169689 2.625813 34 H 2.715827 1.085470 2.893234 4.193722 3.015675 35 H 2.153326 4.161708 3.516799 1.086999 2.720663 36 H 2.163783 4.222155 2.678455 1.088682 3.432408 37 H 2.157582 4.687469 3.994210 1.088447 2.727141 38 H 3.217930 2.428217 2.676498 3.756504 3.736840 39 H 3.718749 3.897132 2.125242 3.561655 4.885985 40 H 5.153797 5.039873 3.415774 5.639968 6.466157 41 H 5.587939 5.716722 3.414003 5.323912 6.974932 42 H 4.944824 2.859054 3.758614 6.230490 5.517230 43 H 4.933332 5.330101 7.130681 5.814602 3.485154 44 H 6.436050 4.443752 4.779768 7.212174 7.011277 45 H 6.334671 6.772628 8.533175 6.911545 4.843303 46 H 4.540589 5.304129 6.188354 4.506048 3.702658 47 H 8.272259 8.666148 10.353220 8.624345 6.853511 48 H 7.012702 7.594275 8.542612 6.864622 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619217 6.743745 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081504 2.420999 0.000000 21 C 3.411192 4.181966 6.837486 4.138593 4.803805 22 C 6.632004 7.218705 1.368586 7.986007 8.492540 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888508 7.715630 1.466494 9.231796 9.083904 25 C 4.525960 4.134929 7.348156 5.119647 4.765484 26 C 9.090188 9.062555 2.502833 10.451131 10.430093 27 C 8.093187 7.501548 2.474533 9.380405 8.865640 28 C 10.282686 10.052190 3.768504 11.633542 11.429613 29 C 9.409124 8.664370 3.750664 10.677799 10.015458 30 C 10.430346 9.878542 4.258801 11.741208 11.246264 31 C 11.773296 11.093280 5.685438 13.068108 12.448824 32 H 2.762544 3.831380 4.305309 3.980932 4.797671 33 H 4.117856 4.453414 3.632037 5.440120 5.703949 34 H 2.948167 4.200642 4.652255 4.234416 5.202573 35 H 4.557080 3.782183 4.045580 5.572175 4.940097 36 H 3.380211 2.937131 5.318560 4.155159 3.786873 37 H 4.559449 4.569074 4.300684 5.512996 5.517435 38 H 3.949047 2.841755 4.896189 4.994365 4.150329 39 H 3.343374 1.079620 6.517734 3.859914 2.142392 40 H 2.146494 3.859172 8.638275 1.078888 3.402966 41 H 3.828963 2.159402 8.837536 3.391557 1.079594 42 H 3.353970 4.695490 7.066791 4.018130 5.210595 43 H 7.544367 8.250335 2.210335 8.890064 9.512599 44 H 5.393434 4.647774 8.085991 5.858483 5.159871 45 H 9.205895 9.448164 2.733119 10.573893 10.793904 46 H 7.340242 6.554606 2.660499 8.578745 7.902914 47 H 11.206774 11.074422 4.640828 12.568408 12.452204 48 H 9.752116 8.752599 4.615231 10.962330 10.065367 21 22 23 24 25 21 C 0.000000 22 C 6.794853 0.000000 23 C 4.761397 8.801249 0.000000 24 C 7.897750 2.531738 9.738491 0.000000 25 C 2.087250 7.657517 5.201907 8.123946 0.000000 26 C 8.912029 3.017550 11.033365 1.399133 9.211109 27 C 8.144872 3.765027 9.693227 1.398743 8.035654 28 C 9.995919 4.397302 12.130001 2.417581 10.092665 29 C 9.316047 4.943855 10.919521 2.418359 9.028087 30 C 10.183270 5.202022 12.082845 2.792499 10.012901 31 C 11.438770 6.605202 13.347848 4.219155 11.126549 32 H 4.767295 4.221141 4.829877 5.677536 5.908266 33 H 3.238136 3.781270 6.088228 4.663602 3.880106 34 H 2.642261 4.407046 5.187304 5.938897 4.126774 35 H 6.316353 4.846943 5.700848 4.826868 6.494391 36 H 5.972326 5.788621 4.296141 6.344578 6.424866 37 H 6.863767 4.692655 5.909354 5.329424 7.510092 38 H 3.744355 5.590721 5.039704 5.600782 3.221237 39 H 4.667695 7.183081 3.362910 7.319402 4.212410 40 H 4.590468 8.503286 2.156440 9.960131 5.817963 41 H 5.634735 9.354095 2.137071 9.741054 5.273032 42 H 1.077113 6.822931 4.896181 8.239802 3.143660 43 H 7.510839 1.076284 9.768628 2.937796 8.441413 44 H 3.128142 8.504651 5.726856 8.733902 1.077067 45 H 8.999051 2.718873 11.276373 2.156665 9.516256 46 H 7.570024 4.027604 8.793646 2.139527 7.359049 47 H 10.825991 5.055028 13.115506 3.397024 10.980406 48 H 9.690992 5.882260 11.071100 3.398115 9.190984 26 27 28 29 30 26 C 0.000000 27 C 2.409107 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446643 1.426657 32 H 6.798887 6.118555 8.060098 7.492985 8.367612 33 H 5.703036 5.019602 6.813387 6.250756 7.054015 34 H 6.926567 6.458928 8.164621 7.770934 8.541777 35 H 6.179487 4.575999 7.105041 5.757862 6.928359 36 H 7.654753 6.269169 8.695748 7.498858 8.631320 37 H 6.517847 5.458031 7.591129 6.698820 7.673537 38 H 6.893543 5.307907 7.760130 6.386415 7.542546 39 H 8.694931 6.927783 9.576781 7.998599 9.270930 40 H 11.122732 10.214134 12.353511 11.538816 12.548573 41 H 11.112801 9.389704 12.037531 10.459815 11.744342 42 H 9.189163 8.640755 10.351866 9.866969 10.664753 43 H 2.907817 4.307816 4.240811 5.305469 5.281128 44 H 9.823849 8.506271 10.604116 9.391132 10.408785 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141610 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372390 3.318447 0.000000 34 H 9.911853 2.561014 1.772582 0.000000 35 H 8.163807 3.051389 4.246990 4.686942 0.000000 36 H 9.900555 2.502254 4.720188 4.512600 1.770709 37 H 8.970831 2.478025 4.895068 4.821553 1.768282 38 H 8.715581 4.021781 2.545520 3.482430 3.454949 39 H 10.417548 4.279218 4.488035 4.651783 3.449031 40 H 13.901903 4.516218 6.118421 4.701564 6.455071 41 H 12.882421 5.766750 6.551515 6.203974 5.486523 42 H 11.966193 4.685984 3.630046 2.540457 6.708437 43 H 6.613987 5.154434 4.596488 5.166904 5.905074 44 H 11.435245 6.842522 4.767329 5.174756 7.103105 45 H 4.570223 6.834379 5.857724 6.893431 6.666073 46 H 4.584427 5.546681 4.583424 6.002968 3.685507 47 H 2.667837 8.937480 7.673695 8.976864 8.132728 48 H 2.667356 8.015640 6.771193 8.334086 5.953149 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935822 4.793014 0.000000 39 H 3.063016 4.609916 2.380269 0.000000 40 H 4.976344 6.180872 5.966166 4.938722 0.000000 41 H 4.437155 6.202115 4.704954 2.493162 4.286208 42 H 6.206787 6.988929 4.556949 5.337475 4.234665 43 H 6.830252 5.665619 6.565834 8.234528 9.341557 44 H 7.102225 8.264602 3.738050 4.568018 6.585546 45 H 7.990458 6.771024 7.381301 9.192134 11.158466 46 H 5.410907 4.801482 4.454214 5.926755 9.462294 47 H 9.691128 8.522476 8.767273 10.625002 13.251749 48 H 7.718603 7.074486 6.512883 7.983330 11.879011 41 42 43 44 45 41 H 0.000000 42 H 6.127765 0.000000 43 H 10.392975 7.469426 0.000000 44 H 5.467083 4.156406 9.292240 0.000000 45 H 11.550015 9.156977 2.243608 10.206063 0.000000 46 H 8.379823 8.124981 4.776835 7.802326 4.282164 47 H 13.082070 11.137133 4.688178 11.499412 2.448148 48 H 10.403710 10.326815 6.323737 9.446174 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901103 0.0620181 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3308863827 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2910709083 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2428 927. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1457 486. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000599 -0.000003146 -0.000001985 2 9 0.000000442 -0.000003364 -0.000000738 3 9 0.000000038 0.000000042 -0.000000582 4 8 -0.000000292 0.000001579 0.000000574 5 7 -0.000000590 -0.000002061 0.000002785 6 7 0.000000311 0.000000118 -0.000001328 7 7 -0.000000824 0.000000038 0.000004229 8 7 -0.000000892 -0.000001993 0.000004866 9 7 -0.000000433 0.000004695 0.000000399 10 6 -0.000000057 -0.000000354 0.000000163 11 6 0.000000472 -0.000000623 -0.000001866 12 6 -0.000000146 -0.000001915 0.000001304 13 6 0.000000131 -0.000000168 -0.000000086 14 6 0.000000574 0.000001061 -0.000003009 15 6 0.000000472 -0.000001096 -0.000001783 16 6 0.000000312 -0.000001600 -0.000000669 17 6 -0.000000129 0.000001419 0.000000146 18 6 0.000000456 -0.000000543 -0.000001317 19 6 0.000000016 -0.000001691 -0.000000877 20 6 -0.000000128 0.000001517 0.000000023 21 6 -0.000000325 -0.000002796 0.000003709 22 6 0.000000501 -0.000002624 -0.000001752 23 6 0.000000280 -0.000000046 -0.000000181 24 6 0.000000011 0.000000444 -0.000001060 25 6 -0.000001223 -0.000000605 0.000005027 26 6 0.000000236 -0.000000201 -0.000001120 27 6 -0.000000062 0.000002297 -0.000000403 28 6 0.000000091 0.000000883 -0.000000838 29 6 -0.000000086 0.000003437 -0.000000166 30 6 -0.000000119 0.000002628 -0.000000158 31 6 -0.000000231 0.000003998 0.000000044 32 1 0.000000616 -0.000001831 -0.000002329 33 1 -0.000000243 -0.000001632 0.000001614 34 1 0.000000036 -0.000003162 0.000000809 35 1 0.000000397 0.000002202 -0.000002588 36 1 0.000000565 0.000001321 -0.000003211 37 1 0.000000906 0.000000703 -0.000004433 38 1 -0.000000456 0.000001412 0.000001879 39 1 -0.000000261 0.000002614 0.000000450 40 1 0.000000467 -0.000002878 -0.000001009 41 1 -0.000000241 0.000002786 0.000000251 42 1 -0.000000450 -0.000004233 0.000003143 43 1 0.000000583 -0.000003427 -0.000001676 44 1 -0.000001376 0.000000438 0.000006251 45 1 0.000000385 -0.000001669 -0.000001270 46 1 -0.000000098 0.000002868 -0.000000571 47 1 0.000000106 0.000000305 -0.000000728 48 1 -0.000000340 0.000004854 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006251 RMS 0.000001820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000054 Search for a local minimum. Step number 260 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 260 DE= -4.09D-11 DEPred=-1.24D-11 R= 3.29D+00 Trust test= 3.29D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-3.83242527D-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= 1.41320465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003627 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 -0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 -0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 -0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 -0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 -0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 -0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 -0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 -0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 -0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 -0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 0.00000 0.00000 0.00000 0.00000 1.86440 A3 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A4 1.91285 -0.00000 0.00000 -0.00000 -0.00000 1.91285 A5 2.26836 0.00000 0.00000 0.00000 0.00000 2.26836 A6 1.95327 0.00000 0.00000 0.00000 0.00000 1.95327 A7 1.79047 0.00000 0.00000 0.00000 0.00000 1.79047 A8 1.79172 0.00000 0.00000 0.00000 0.00000 1.79172 A9 1.87203 0.00000 0.00000 0.00000 0.00000 1.87204 A10 1.89699 -0.00000 0.00000 -0.00000 -0.00000 1.89699 A11 1.92939 0.00000 0.00000 -0.00000 -0.00000 1.92939 A12 1.92145 0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91219 -0.00000 0.00000 0.00000 0.00000 1.91219 A14 1.93088 -0.00000 0.00000 -0.00000 -0.00000 1.93088 A15 1.93906 -0.00000 0.00000 0.00000 0.00000 1.93906 A16 1.94826 0.00000 0.00000 -0.00000 -0.00000 1.94826 A17 1.85396 0.00000 0.00000 0.00000 0.00000 1.85396 A18 1.92373 0.00000 0.00000 0.00000 0.00000 1.92373 A19 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A20 1.88394 -0.00000 0.00000 -0.00000 -0.00000 1.88394 A21 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A22 1.90162 0.00000 0.00000 -0.00000 -0.00000 1.90162 A23 1.88101 0.00000 0.00000 0.00000 0.00000 1.88101 A24 1.89125 0.00000 0.00000 -0.00000 -0.00000 1.89125 A25 1.95427 0.00000 0.00000 0.00000 0.00000 1.95427 A26 1.90673 -0.00000 0.00000 0.00000 0.00000 1.90673 A27 2.13819 -0.00000 0.00000 -0.00000 -0.00000 2.13819 A28 2.11118 0.00000 0.00000 0.00000 0.00000 2.11118 A29 2.03382 -0.00000 0.00000 0.00000 0.00000 2.03382 A30 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A31 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 A32 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A33 1.90154 -0.00000 0.00000 -0.00000 -0.00000 1.90154 A34 1.89801 -0.00000 0.00000 -0.00000 -0.00000 1.89801 A35 1.89487 -0.00000 0.00000 -0.00000 -0.00000 1.89487 A36 1.98688 0.00000 0.00000 0.00000 0.00000 1.98688 A37 2.11701 -0.00000 0.00000 -0.00000 -0.00000 2.11701 A38 2.17928 0.00000 0.00000 0.00000 0.00000 2.17928 A39 2.07532 -0.00000 0.00000 -0.00000 -0.00000 2.07532 A40 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04814 A41 2.15969 0.00000 0.00000 0.00000 0.00000 2.15969 A42 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A43 2.06007 0.00000 0.00000 0.00000 0.00000 2.06007 A44 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A45 2.00006 -0.00000 0.00000 0.00000 0.00000 2.00006 A46 2.07577 -0.00000 0.00000 -0.00000 -0.00000 2.07577 A47 2.20735 0.00000 0.00000 0.00000 0.00000 2.20735 A48 2.04396 -0.00000 0.00000 -0.00000 -0.00000 2.04396 A49 2.11342 -0.00000 0.00000 -0.00000 -0.00000 2.11342 A50 2.12580 0.00000 0.00000 0.00000 0.00000 2.12580 A51 2.06677 0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12228 -0.00000 0.00000 0.00000 0.00000 2.12228 A53 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A54 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A55 2.14138 0.00000 0.00000 0.00000 0.00000 2.14138 A56 2.21589 -0.00000 0.00000 -0.00000 -0.00000 2.21589 A57 1.92422 0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10740 -0.00000 0.00000 0.00000 0.00000 2.10740 A59 2.25156 -0.00000 0.00000 -0.00000 -0.00000 2.25156 A60 2.06724 0.00000 0.00000 0.00000 0.00000 2.06724 A61 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A62 2.13285 0.00000 0.00000 0.00000 0.00000 2.13285 A63 2.12396 0.00000 0.00000 0.00000 0.00000 2.12396 A64 2.08457 0.00000 0.00000 -0.00000 -0.00000 2.08456 A65 2.07466 -0.00000 0.00000 0.00000 0.00000 2.07466 A66 2.00363 -0.00000 0.00000 -0.00000 -0.00000 2.00363 A67 2.12317 0.00000 0.00000 0.00000 0.00000 2.12317 A68 2.15637 -0.00000 0.00000 -0.00000 -0.00000 2.15637 A69 2.10857 0.00000 0.00000 -0.00000 -0.00000 2.10857 A70 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A71 2.07486 -0.00000 0.00000 0.00000 0.00000 2.07486 A72 2.10908 0.00000 0.00000 -0.00000 -0.00000 2.10908 A73 2.07370 0.00000 0.00000 -0.00000 -0.00000 2.07370 A74 2.10040 -0.00000 0.00000 0.00000 0.00000 2.10040 A75 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A76 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A77 2.09308 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0.00000 0.00000 0.00001 0.00001 0.00714 D103 0.00222 -0.00000 0.00000 0.00000 0.00000 0.00222 D104 -3.13416 0.00000 0.00000 0.00001 0.00001 -3.13415 D105 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D106 0.00050 0.00000 0.00000 -0.00000 -0.00000 0.00050 D107 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D108 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D109 -0.00166 0.00000 0.00000 -0.00000 -0.00000 -0.00167 D110 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D111 3.13478 0.00000 0.00000 -0.00001 -0.00001 3.13478 D112 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D113 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D114 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D115 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D120 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D122 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.441537D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747130 -1.563769 2.599356 2 9 0 -3.557641 -0.956615 1.729434 3 9 0 -6.923130 -0.957280 -1.513400 4 8 0 -0.782902 0.324083 -1.209762 5 7 0 -2.191443 1.985876 0.816335 6 7 0 1.565466 -1.040962 0.233173 7 7 0 -1.983723 2.729470 -0.291371 8 7 0 -3.807499 3.454276 0.812048 9 7 0 8.668227 0.759167 -1.745509 10 6 0 -1.504157 -0.181156 -0.113049 11 6 0 -0.862871 -1.542497 0.272663 12 6 0 -1.381599 0.814056 1.060321 13 6 0 -2.968661 -0.393866 -0.487142 14 6 0 -0.774670 -2.470218 -0.935757 15 6 0 0.493708 -1.360424 0.886715 16 6 0 -3.929640 -0.773780 0.442633 17 6 0 -3.407233 -0.212315 -1.795936 18 6 0 2.658687 -0.932243 1.061401 19 6 0 -5.260512 -0.969853 0.133252 20 6 0 -4.733910 -0.398509 -2.159670 21 6 0 -3.287263 2.421197 1.450455 22 6 0 2.399403 -1.179312 2.382294 23 6 0 -5.637025 -0.774499 -1.183372 24 6 0 3.956220 -0.572928 0.480105 25 6 0 -2.977914 3.597057 -0.246092 26 6 0 5.120896 -0.526539 1.254025 27 6 0 4.038268 -0.268026 -0.882533 28 6 0 6.333166 -0.183609 0.688077 29 6 0 5.245821 0.075519 -1.460231 30 6 0 6.401973 0.119885 -0.675902 31 6 0 7.652158 0.472729 -1.265723 32 1 0 -1.515928 -1.984385 1.025804 33 1 0 -0.339406 1.116158 1.146254 34 1 0 -1.705984 0.376734 1.999346 35 1 0 -0.102080 -2.047195 -1.677539 36 1 0 -1.756508 -2.606823 -1.385825 37 1 0 -0.393718 -3.443808 -0.632915 38 1 0 -1.027707 1.259996 -1.300215 39 1 0 -2.679607 0.076288 -2.539473 40 1 0 -5.971672 -1.260265 0.890822 41 1 0 -5.066798 -0.256797 -3.176836 42 1 0 -3.654542 1.967371 2.355618 43 1 0 3.074140 -1.158211 3.220549 44 1 0 -3.100046 4.356491 -1.000026 45 1 0 5.085398 -0.764415 2.307534 46 1 0 3.139021 -0.303908 -1.478820 47 1 0 7.227487 -0.151424 1.293074 48 1 0 5.300218 0.310093 -2.513409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433560 0.000000 3 F 8.724418 4.673594 0.000000 4 O 4.518226 4.240075 6.279847 0.000000 5 N 4.941088 3.370237 6.039759 2.974998 0.000000 6 N 2.557699 5.337803 8.666820 3.075751 4.859650 7 N 5.851987 4.488662 6.283567 2.841003 1.350219 8 N 7.008558 4.512203 5.880194 4.799375 2.183541 9 N 9.328326 12.825404 15.687271 9.476295 11.224986 10 C 3.786430 2.865811 5.650541 1.406505 2.456042 11 C 2.829498 3.118850 6.345016 2.384974 3.809212 12 C 3.543186 2.884120 6.361622 2.398289 1.445178 13 C 4.970135 2.361524 4.124132 2.411467 2.822462 14 C 3.954054 4.139947 6.358160 2.807715 4.993380 15 C 1.743190 4.157724 7.805931 2.976998 4.291004 16 C 5.210346 1.351913 3.580603 3.719902 3.282785 17 C 6.197076 3.606222 3.605042 2.741977 3.624107 18 C 2.533413 6.252168 9.921766 4.310577 5.665619 19 C 6.521209 2.334039 2.340068 4.850459 4.315335 20 C 7.351732 4.101246 2.350015 4.127339 4.583235 21 C 5.785867 3.400080 5.780836 4.212655 1.338818 22 C 1.710243 5.996849 10.106204 5.028930 5.791935 23 C 7.462533 3.583495 1.340296 4.976955 4.846703 24 C 3.971303 7.626673 11.067160 5.110730 6.667405 25 C 6.971847 4.997470 6.157335 4.056981 2.084033 26 C 4.692077 8.702183 12.365384 6.453575 7.744295 27 C 4.963274 8.061908 11.001150 4.868403 6.839263 28 C 6.063138 9.975472 13.460106 7.382275 8.797277 29 C 6.277399 9.420202 12.212815 6.039042 8.009065 30 C 6.748278 10.302349 13.394777 7.207575 8.919388 31 C 8.171020 11.690748 14.647364 8.436555 10.174530 32 H 2.788263 2.391652 6.061381 3.296075 4.032762 33 H 3.236367 3.872147 7.397183 2.524853 2.072510 34 H 3.184860 2.297674 6.429431 3.339645 2.055364 35 H 4.387105 4.973704 6.909527 2.511035 5.181747 36 H 4.820563 3.958801 5.425057 3.093399 5.111904 37 H 3.909431 4.666608 7.042109 3.831608 5.900306 38 H 5.131310 4.526886 6.302203 0.971618 2.522096 39 H 6.390608 4.478994 4.486488 2.329597 3.891822 40 H 6.939272 2.573522 2.603335 5.817727 4.983283 41 H 8.299055 5.180616 2.589143 4.749585 5.407648 42 H 5.648280 2.991854 5.848636 4.864015 2.123768 43 H 2.442404 6.800338 11.063275 6.058187 6.587253 44 H 7.925011 5.990696 6.566253 4.655476 3.121626 45 H 4.420938 8.664483 12.603232 6.927708 7.920870 46 H 4.892843 7.454140 10.083400 3.980985 6.238966 47 H 6.759891 10.823942 14.448725 8.405750 9.670138 48 H 7.098052 9.902926 12.329497 6.221258 8.367822 6 7 8 9 10 6 N 0.000000 7 N 5.204618 0.000000 8 N 7.029296 2.251451 0.000000 9 N 7.589787 10.929806 13.017236 0.000000 10 C 3.206513 2.955253 4.401993 10.345363 0.000000 11 C 2.479903 4.452431 5.824903 10.010620 1.553470 12 C 3.579170 2.420420 3.594077 10.434304 1.543458 13 C 4.636366 3.280801 4.147257 11.761383 1.526421 14 C 2.980840 5.377154 6.881314 10.012639 2.539449 15 C 1.295314 4.924711 6.456569 8.845566 2.526196 16 C 5.505583 4.074078 4.245920 12.878049 2.557919 17 C 5.434306 3.597804 4.517264 12.114581 2.540626 18 C 1.375832 6.065484 7.817626 6.845012 4.390073 19 C 6.827080 4.960105 4.705840 14.160828 3.846155 20 C 6.769090 4.564901 4.953110 13.458419 3.829779 21 C 6.084184 2.197317 1.321159 12.486403 3.520831 22 C 2.309396 6.452817 7.903255 7.752071 4.739286 23 C 7.345303 5.140046 5.021096 14.398207 4.310248 24 C 2.448619 6.839878 8.752364 5.378741 5.506454 25 C 6.510240 1.320293 1.352130 12.080334 4.057653 26 C 3.734682 7.966521 9.785625 4.820146 6.773441 27 C 2.820812 6.752690 8.847778 4.820413 5.596260 28 C 4.865487 8.866566 10.774166 3.501953 7.878163 29 C 4.202280 7.789480 9.926824 3.501660 6.887887 30 C 5.056261 8.790773 10.842761 2.586243 7.931855 31 C 6.448703 9.944468 12.022083 1.159586 9.251720 32 H 3.318629 4.916727 5.905592 10.905241 2.132783 33 H 3.019175 2.715386 4.195969 9.467164 2.150700 34 H 3.978896 3.295434 3.911176 11.036053 2.194125 35 H 2.728376 5.317760 7.084797 9.208615 2.809902 36 H 4.013550 5.452108 6.765658 10.960583 2.750910 37 H 3.219033 6.383896 7.831052 10.050956 3.485432 38 H 3.790808 2.022644 4.123562 9.719066 1.926988 39 H 5.191961 3.546490 4.890361 11.396054 2.708411 40 H 7.568953 5.763618 5.188135 15.011829 4.704351 41 H 7.498666 5.171948 5.591877 13.846725 4.699460 42 H 6.387748 3.221642 2.148695 13.043375 3.915946 43 H 3.348770 7.282144 8.627448 7.722168 5.747027 44 H 7.240186 2.096561 2.144317 12.328372 4.891199 45 H 4.095042 8.302650 9.955774 5.620065 7.044263 46 H 2.439312 6.070743 8.223512 5.636788 4.841436 47 H 5.828649 9.780409 11.619094 3.483948 8.844188 48 H 4.828813 7.990409 10.192892 3.483507 7.232052 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053864 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166209 3.065171 1.390071 3.838188 4.484124 17 C 3.538681 3.648950 1.392209 3.573293 4.871562 18 C 3.660040 4.401531 5.861304 4.259337 2.213818 19 C 4.436958 4.368954 2.443202 4.849397 5.816468 20 C 4.712737 4.803816 2.431764 4.633090 6.126478 21 C 4.793301 2.523224 3.432254 5.994419 5.377192 22 C 3.901908 4.474048 6.137320 4.769763 2.429245 23 C 5.049990 5.066193 2.783843 5.155508 6.497265 24 C 4.920034 5.545510 6.994398 5.290151 3.574139 25 C 5.581893 3.464106 3.998207 6.491667 6.157274 26 C 6.148228 6.642075 8.275880 6.582608 4.716052 27 C 5.194220 5.858373 7.019203 5.293095 4.109438 28 C 7.334992 7.787908 9.378131 7.641123 5.960170 29 C 6.552635 7.128907 8.285224 6.557604 5.491144 30 C 7.512739 8.005019 9.386604 7.634158 6.288138 31 C 8.884452 9.334653 10.684520 8.932035 7.696547 32 H 1.090399 2.801876 2.632336 2.152491 2.108864 33 H 2.847037 1.088493 3.444000 4.169689 2.625813 34 H 2.715828 1.085470 2.893233 4.193722 3.015677 35 H 2.153325 4.161706 3.516792 1.086999 2.720665 36 H 2.163783 4.222156 2.678456 1.088682 3.432408 37 H 2.157582 4.687468 3.994212 1.088447 2.727139 38 H 3.217930 2.428215 2.676499 3.756507 3.736839 39 H 3.718749 3.897132 2.125242 3.561654 4.885983 40 H 5.153796 5.039872 3.415774 5.639964 6.466157 41 H 5.587939 5.716722 3.414003 5.323910 6.974931 42 H 4.944825 2.859056 3.758611 6.230489 5.517234 43 H 4.933333 5.330107 7.130683 5.814601 3.485154 44 H 6.436051 4.443753 4.779770 7.212174 7.011275 45 H 6.334668 6.772677 8.533193 6.911519 4.843301 46 H 4.540587 5.304063 6.188319 4.506084 3.702656 47 H 8.272256 8.666180 10.353230 8.624326 6.853509 48 H 7.012700 7.594222 8.542580 6.864648 6.119968 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619217 6.743743 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749483 1.388180 8.081502 2.420999 0.000000 21 C 3.411192 4.181965 6.837488 4.138593 4.803804 22 C 6.632008 7.218706 1.368586 7.986011 8.492541 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888506 7.715624 1.466493 9.231793 9.083898 25 C 4.525963 4.134930 7.348154 5.119651 4.765486 26 C 9.090197 9.062559 2.502832 10.451138 10.430096 27 C 8.093170 7.501526 2.474532 9.380388 8.865619 28 C 10.282691 10.052190 3.768504 11.633546 11.429612 29 C 9.409106 8.664346 3.750663 10.677782 10.015436 30 C 10.430339 9.878530 4.258800 11.741201 11.246252 31 C 11.773287 11.093265 5.685437 13.068099 12.448810 32 H 2.762546 3.831382 4.305309 3.980934 4.797673 33 H 4.117854 4.453413 3.632039 5.440119 5.703948 34 H 2.948166 4.200642 4.652260 4.234415 5.202572 35 H 4.557074 3.782174 4.045584 5.572167 4.940087 36 H 3.380208 2.937134 5.318561 4.155155 3.786873 37 H 4.559451 4.569075 4.300679 5.512999 5.517436 38 H 3.949047 2.841757 4.896186 4.994366 4.150331 39 H 3.343374 1.079620 6.517730 3.859915 2.142392 40 H 2.146494 3.859172 8.638275 1.078888 3.402966 41 H 3.828962 2.159402 8.837533 3.391557 1.079593 42 H 3.353967 4.695486 7.066797 4.018126 5.210590 43 H 7.544371 8.250336 2.210335 8.890068 9.512600 44 H 5.393438 4.647776 8.085988 5.858488 5.159875 45 H 9.205913 9.448178 2.733118 10.573909 10.793915 46 H 7.340212 6.554571 2.660498 8.578719 7.902882 47 H 11.206786 11.074428 4.640827 12.568418 12.452209 48 H 9.752089 8.752565 4.615230 10.962304 10.065336 21 22 23 24 25 21 C 0.000000 22 C 6.794863 0.000000 23 C 4.761397 8.801251 0.000000 24 C 7.897747 2.531739 9.738487 0.000000 25 C 2.087250 7.657523 5.201910 8.123937 0.000000 26 C 8.912063 3.017553 11.033369 1.399133 9.211141 27 C 8.144823 3.765025 9.693209 1.398743 8.035591 28 C 9.995944 4.397305 12.130002 2.417581 10.092687 29 C 9.315998 4.943854 10.919501 2.418359 9.028022 30 C 10.183256 5.202022 12.082835 2.792499 10.012879 31 C 11.438753 6.605202 13.347836 4.219155 11.126522 32 H 4.767296 4.221140 4.829878 5.677535 5.908267 33 H 3.238136 3.781276 6.088227 4.663600 3.880105 34 H 2.642263 4.407055 5.187303 5.938898 4.126776 35 H 6.316349 4.846946 5.700839 4.826872 6.494385 36 H 5.972326 5.788619 4.296139 6.344579 6.424870 37 H 6.863768 4.692648 5.909355 5.329420 7.510092 38 H 3.744351 5.590722 5.039706 5.600774 3.221233 39 H 4.667694 7.183081 3.362910 7.319394 4.212410 40 H 4.590469 8.503290 2.156441 9.960128 5.817967 41 H 5.634733 9.354096 2.137071 9.741047 5.273034 42 H 1.077113 6.822945 4.896176 8.239803 3.143660 43 H 7.510848 1.076284 9.768631 2.937797 8.441418 44 H 3.128142 8.504655 5.726861 8.733891 1.077067 45 H 8.999120 2.718877 11.276385 2.156665 9.516325 46 H 7.569938 4.027600 8.793618 2.139527 7.358943 47 H 10.826038 5.055032 13.115512 3.397024 10.980453 48 H 9.690914 5.882258 11.071071 3.398115 9.190883 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798884 6.118556 8.060095 7.492985 8.367610 33 H 5.703066 5.019558 6.813409 6.250716 7.054006 34 H 6.926594 6.458899 8.164641 7.770907 8.541773 35 H 6.179477 4.576020 7.105033 5.757880 6.928363 36 H 7.654742 6.269187 8.695739 7.498874 8.631323 37 H 6.517818 5.458058 7.591106 6.698844 7.673536 38 H 6.893559 5.307862 7.760139 6.386372 7.542530 39 H 8.694933 6.927758 9.576780 7.998573 9.270916 40 H 11.122739 10.214118 12.353515 11.538801 12.548566 41 H 11.112803 9.389684 12.037528 10.459793 11.744329 42 H 9.189200 8.640714 10.351894 9.866928 10.664745 43 H 2.907823 4.307813 4.240815 5.305468 5.281129 44 H 9.823880 8.506203 10.604136 9.391060 10.408758 45 H 1.080614 3.394026 2.125301 3.863583 3.378793 46 H 3.383169 1.079579 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764338 0.000000 33 H 8.372379 3.318445 0.000000 34 H 9.911847 2.561013 1.772583 0.000000 35 H 8.163811 3.051389 4.246991 4.686942 0.000000 36 H 9.900558 2.502252 4.720190 4.512599 1.770709 37 H 8.970831 2.478027 4.895066 4.821554 1.768282 38 H 8.715562 4.021782 2.545517 3.482429 3.454948 39 H 10.417531 4.279220 4.488034 4.651783 3.449022 40 H 13.901895 4.516218 6.118419 4.701562 6.455063 41 H 12.882406 5.766751 6.551515 6.203973 5.486514 42 H 11.966182 4.685984 3.630048 2.540459 6.708433 43 H 6.613989 5.154434 4.596493 5.166913 5.905077 44 H 11.435213 6.842524 4.767328 5.174757 7.103099 45 H 4.570224 6.834373 5.857783 6.893480 6.666053 46 H 4.584428 5.546683 4.583345 6.002915 3.685550 47 H 2.667837 8.937476 7.673733 8.976897 8.132714 48 H 2.667356 8.015641 6.771133 8.334043 5.953177 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935831 4.793015 0.000000 39 H 3.063021 4.609916 2.380273 0.000000 40 H 4.976339 6.180874 5.966167 4.938723 0.000000 41 H 4.437156 6.202116 4.704957 2.493162 4.286208 42 H 6.206785 6.988931 4.556946 5.337472 4.234661 43 H 6.830251 5.665613 6.565834 8.234528 9.341561 44 H 7.102231 8.264602 3.738046 4.568020 6.585552 45 H 7.990434 6.770974 7.381337 9.192146 11.158482 46 H 5.410940 4.801538 4.454134 5.926716 9.462269 47 H 9.691112 8.522440 8.767295 10.625007 13.251759 48 H 7.718629 7.074527 6.512818 7.983292 11.878987 41 42 43 44 45 41 H 0.000000 42 H 6.127759 0.000000 43 H 10.392976 7.469440 0.000000 44 H 5.467087 4.156406 9.292243 0.000000 45 H 11.550024 9.157047 2.243619 10.206132 0.000000 46 H 8.379793 8.124907 4.776830 7.802213 4.282163 47 H 13.082072 11.137182 4.688184 11.499458 2.448149 48 H 10.403678 10.326748 6.323734 9.446063 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901097 0.0620183 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3313275861 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2915121073 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 3.94D-15 for 1329 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 183. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2374 715. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000694 -0.000003374 -0.000002054 2 9 0.000000348 -0.000003269 -0.000000921 3 9 0.000000189 0.000000050 -0.000000472 4 8 -0.000000159 0.000001171 0.000000694 5 7 -0.000000429 -0.000001337 0.000003158 6 7 0.000000269 0.000000137 -0.000001463 7 7 -0.000000834 -0.000000424 0.000003633 8 7 -0.000000982 -0.000002347 0.000005278 9 7 -0.000000353 0.000004864 0.000000346 10 6 0.000000094 -0.000000208 -0.000000128 11 6 0.000000389 -0.000000598 -0.000001821 12 6 -0.000000187 -0.000001690 0.000001376 13 6 -0.000000054 -0.000000231 -0.000000181 14 6 0.000000608 0.000000971 -0.000003175 15 6 0.000000395 -0.000000997 -0.000001657 16 6 0.000000142 -0.000001829 -0.000000421 17 6 -0.000000124 0.000001418 0.000000156 18 6 0.000000199 -0.000000796 -0.000001373 19 6 0.000000523 -0.000001659 -0.000000495 20 6 -0.000000083 0.000001536 0.000000019 21 6 -0.000000868 -0.000002958 0.000003581 22 6 0.000000537 -0.000002365 -0.000001546 23 6 -0.000000122 -0.000000009 -0.000000644 24 6 0.000000354 0.000000508 -0.000000895 25 6 -0.000000903 -0.000000438 0.000005364 26 6 0.000000233 -0.000000250 -0.000000922 27 6 0.000000005 0.000002332 -0.000000779 28 6 0.000000079 0.000000862 -0.000000504 29 6 -0.000000271 0.000003414 -0.000000298 30 6 -0.000000117 0.000002797 -0.000000403 31 6 -0.000000338 0.000003679 0.000000136 32 1 0.000000638 -0.000001770 -0.000002428 33 1 -0.000000243 -0.000001627 0.000001684 34 1 0.000000049 -0.000003143 0.000000758 35 1 0.000000413 0.000002195 -0.000002583 36 1 0.000000615 0.000001361 -0.000003155 37 1 0.000000878 0.000000748 -0.000004404 38 1 -0.000000547 0.000001456 0.000001923 39 1 -0.000000287 0.000002617 0.000000493 40 1 0.000000345 -0.000002894 -0.000001027 41 1 -0.000000231 0.000002787 0.000000225 42 1 -0.000000300 -0.000004122 0.000003006 43 1 0.000000589 -0.000003418 -0.000001690 44 1 -0.000001323 0.000000454 0.000006160 45 1 0.000000403 -0.000001605 -0.000001407 46 1 -0.000000046 0.000002836 -0.000000530 47 1 0.000000153 0.000000336 -0.000000691 48 1 -0.000000337 0.000004831 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006160 RMS 0.000001819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000057 Search for a local minimum. Step number 261 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 261 DE= 2.73D-11 DEPred=-1.44D-11 R=-1.89D+00 Trust test=-1.89D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-4.24452079D-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= 1.41320464D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003648 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 -0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 -0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 -0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 -0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 0.00000 0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 -0.00000 0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 0.00000 0.00000 0.00000 0.00000 2.64378 R48 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 -0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 0.00000 0.00000 0.00000 0.00000 1.56033 A2 1.86440 -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 0.000243 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.491962D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563775 2.599344 2 9 0 -3.557639 -0.956625 1.729430 3 9 0 -6.923133 -0.957272 -1.513398 4 8 0 -0.782905 0.324093 -1.209764 5 7 0 -2.191445 1.985873 0.816350 6 7 0 1.565467 -1.040962 0.233164 7 7 0 -1.983733 2.729472 -0.291355 8 7 0 -3.807505 3.454268 0.812078 9 7 0 8.668240 0.759150 -1.745502 10 6 0 -1.504158 -0.181152 -0.113052 11 6 0 -0.862871 -1.542495 0.272650 12 6 0 -1.381599 0.814053 1.060324 13 6 0 -2.968663 -0.393862 -0.487144 14 6 0 -0.774668 -2.470207 -0.935776 15 6 0 0.493708 -1.360425 0.886704 16 6 0 -3.929640 -0.773783 0.442630 17 6 0 -3.407238 -0.212302 -1.795935 18 6 0 2.658687 -0.932242 1.061394 19 6 0 -5.260512 -0.969855 0.133251 20 6 0 -4.733916 -0.398495 -2.159669 21 6 0 -3.287265 2.421187 1.450476 22 6 0 2.399401 -1.179313 2.382286 23 6 0 -5.637028 -0.774493 -1.183372 24 6 0 3.956222 -0.572928 0.480102 25 6 0 -2.977925 3.597058 -0.246065 26 6 0 5.120884 -0.526475 1.254039 27 6 0 4.038287 -0.268094 -0.882552 28 6 0 6.333157 -0.183549 0.688094 29 6 0 5.245843 0.075444 -1.460247 30 6 0 6.401981 0.119875 -0.675900 31 6 0 7.652168 0.472713 -1.265718 32 1 0 -1.515927 -1.984390 1.025788 33 1 0 -0.339406 1.116155 1.146258 34 1 0 -1.705981 0.376724 1.999347 35 1 0 -0.102073 -2.047181 -1.677553 36 1 0 -1.756504 -2.606805 -1.385850 37 1 0 -0.393720 -3.443801 -0.632940 38 1 0 -1.027713 1.260005 -1.300212 39 1 0 -2.679614 0.076306 -2.539471 40 1 0 -5.971671 -1.260272 0.890819 41 1 0 -5.066804 -0.256777 -3.176833 42 1 0 -3.654537 1.967355 2.355638 43 1 0 3.074137 -1.158217 3.220542 44 1 0 -3.100062 4.356496 -0.999995 45 1 0 5.085372 -0.764291 2.307561 46 1 0 3.139051 -0.304026 -1.478852 47 1 0 7.227466 -0.151312 1.293105 48 1 0 5.300254 0.309964 -2.513436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433554 0.000000 3 F 8.724414 4.673594 0.000000 4 O 4.518224 4.240076 6.279848 0.000000 5 N 4.941082 3.370237 6.039760 2.975001 0.000000 6 N 2.557699 5.337803 8.666823 3.075755 4.859653 7 N 5.851984 4.488659 6.283562 2.841005 1.350219 8 N 7.008549 4.512199 5.880193 4.799379 2.183541 9 N 9.328326 12.825410 15.687284 9.476309 11.225003 10 C 3.786427 2.865812 5.650542 1.406504 2.456043 11 C 2.829498 3.118850 6.345016 2.384973 3.809213 12 C 3.543181 2.884121 6.361622 2.398289 1.445177 13 C 4.970132 2.361524 4.124132 2.411467 2.822464 14 C 3.954056 4.139950 6.358163 2.807712 4.993381 15 C 1.743189 4.157723 7.805931 2.976999 4.291004 16 C 5.210342 1.351913 3.580603 3.719903 3.282787 17 C 6.197074 3.606222 3.605042 2.741978 3.624108 18 C 2.533413 6.252166 9.921767 4.310579 5.665618 19 C 6.521204 2.334039 2.340068 4.850459 4.315336 20 C 7.351729 4.101246 2.350015 4.127340 4.583236 21 C 5.785857 3.400078 5.780837 4.212658 1.338818 22 C 1.710243 5.996844 10.106201 5.028928 5.791928 23 C 7.462530 3.583495 1.340296 4.976956 4.846704 24 C 3.971304 7.626674 11.067165 5.110736 6.667409 25 C 6.971841 4.997467 6.157331 4.056985 2.084032 26 C 4.692076 8.702171 12.365380 6.453566 7.744264 27 C 4.963277 8.061924 11.001167 4.868434 6.839313 28 C 6.063136 9.975464 13.460106 7.382270 8.797255 29 C 6.277401 9.420218 12.212834 6.039071 8.009113 30 C 6.748278 10.302353 13.394787 7.207586 8.919402 31 C 8.171020 11.690753 14.647376 8.436568 10.174546 32 H 2.788264 2.391652 6.061379 3.296074 4.032763 33 H 3.236363 3.872148 7.397184 2.524854 2.072510 34 H 3.184851 2.297675 6.429432 3.339645 2.055364 35 H 4.387103 4.973709 6.909537 2.511035 5.181752 36 H 4.820566 3.958806 5.425061 3.093391 5.111903 37 H 3.909436 4.666607 7.042107 3.831607 5.900306 38 H 5.131309 4.526886 6.302202 0.971618 2.522100 39 H 6.390607 4.478994 4.486488 2.329597 3.891823 40 H 6.939268 2.573523 2.603334 5.817728 4.983284 41 H 8.299053 5.180616 2.589144 4.749586 5.407650 42 H 5.648267 2.991853 5.848642 4.864018 2.123768 43 H 2.442404 6.800332 11.063272 6.058187 6.587246 44 H 7.925006 5.990692 6.566247 4.655480 3.121625 45 H 4.420936 8.664461 12.603221 6.927686 7.920807 46 H 4.892847 7.454168 10.083426 3.981041 6.239053 47 H 6.759888 10.823927 14.448719 8.405737 9.670096 48 H 7.098054 9.902950 12.329524 6.221301 8.367897 6 7 8 9 10 6 N 0.000000 7 N 5.204624 0.000000 8 N 7.029300 2.251452 0.000000 9 N 7.589789 10.929832 13.017261 0.000000 10 C 3.206515 2.955252 4.401994 10.345373 0.000000 11 C 2.479903 4.452430 5.824903 10.010623 1.553470 12 C 3.579172 2.420419 3.594076 10.434315 1.543459 13 C 4.636369 3.280798 4.147256 11.761395 1.526422 14 C 2.980838 5.377153 6.881315 10.012637 2.539450 15 C 1.295314 4.924713 6.456568 8.845568 2.526197 16 C 5.505584 4.074074 4.245919 12.878058 2.557920 17 C 5.434309 3.597800 4.517265 12.114596 2.540626 18 C 1.375832 6.065488 7.817625 6.845012 4.390073 19 C 6.827081 4.960100 4.705837 14.160837 3.846156 20 C 6.769094 4.564897 4.953110 13.458434 3.829780 21 C 6.084186 2.197318 1.321158 12.486421 3.520831 22 C 2.309397 6.452814 7.903246 7.752071 4.739284 23 C 7.345305 5.140041 5.021095 14.398220 4.310249 24 C 2.448621 6.839887 8.752370 5.378741 5.506458 25 C 6.510246 1.320293 1.352131 12.080363 4.057653 26 C 3.734685 7.966493 9.785590 4.820146 6.773431 27 C 2.820812 6.752751 8.847836 4.820412 5.596284 28 C 4.865489 8.866548 10.774141 3.501954 7.878157 29 C 4.202282 7.789541 9.926884 3.501660 6.887910 30 C 5.056263 8.790795 10.842779 2.586243 7.931863 31 C 6.448705 9.944493 12.022105 1.159586 9.251730 32 H 3.318629 4.916726 5.905591 10.905242 2.132782 33 H 3.019178 2.715388 4.195969 9.467175 2.150701 34 H 3.978895 3.295434 3.911175 11.036059 2.194125 35 H 2.728371 5.317763 7.084802 9.208610 2.809906 36 H 4.013548 5.452101 6.765656 10.960579 2.750907 37 H 3.219034 6.383895 7.831051 10.050955 3.485432 38 H 3.790814 2.022647 4.123567 9.719086 1.926988 39 H 5.191965 3.546487 4.890363 11.396071 2.708411 40 H 7.568954 5.763614 5.188132 15.011837 4.704352 41 H 7.498670 5.171943 5.591878 13.846742 4.699460 42 H 6.387747 3.221642 2.148695 13.043386 3.915947 43 H 3.348770 7.282142 8.627440 7.722167 5.747025 44 H 7.240193 2.096561 2.144317 12.328406 4.891199 45 H 4.095046 8.302589 9.955701 5.620064 7.044241 46 H 2.439311 6.070847 8.223611 5.636787 4.841477 47 H 5.828652 9.780369 11.619044 3.483949 8.844175 48 H 4.828814 7.990503 10.192986 3.483507 7.232086 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524379 0.000000 14 C 1.526015 3.890905 3.053866 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166210 3.065172 1.390071 3.838191 4.484123 17 C 3.538681 3.648950 1.392209 3.573294 4.871563 18 C 3.660040 4.401529 5.861305 4.259337 2.213818 19 C 4.436958 4.368954 2.443201 4.849399 5.816467 20 C 4.712738 4.803817 2.431764 4.633092 6.126479 21 C 4.793300 2.523224 3.432255 5.994420 5.377191 22 C 3.901908 4.474042 6.137318 4.769765 2.429245 23 C 5.049990 5.066194 2.783843 5.155511 6.497265 24 C 4.920036 5.545512 6.994402 5.290151 3.574140 25 C 5.581893 3.464105 3.998205 6.491668 6.157276 26 C 6.148231 6.642049 8.275873 6.582622 4.716053 27 C 5.194221 5.858410 7.019224 5.293077 4.109439 28 C 7.334995 7.787890 9.378127 7.641134 5.960172 29 C 6.552637 7.128942 8.285245 6.557588 5.491146 30 C 7.512742 8.005027 9.386614 7.634156 6.288140 31 C 8.884455 9.334663 10.684530 8.932033 7.696549 32 H 1.090399 2.801878 2.632334 2.152491 2.108865 33 H 2.847038 1.088493 3.444001 4.169690 2.625814 34 H 2.715827 1.085470 2.893234 4.193722 3.015675 35 H 2.153326 4.161708 3.516799 1.086999 2.720662 36 H 2.163783 4.222155 2.678455 1.088682 3.432408 37 H 2.157582 4.687469 3.994210 1.088447 2.727141 38 H 3.217930 2.428217 2.676498 3.756504 3.736840 39 H 3.718749 3.897132 2.125242 3.561655 4.885985 40 H 5.153797 5.039874 3.415774 5.639968 6.466157 41 H 5.587939 5.716723 3.414003 5.323912 6.974932 42 H 4.944824 2.859054 3.758614 6.230490 5.517230 43 H 4.933333 5.330101 7.130681 5.814602 3.485154 44 H 6.436050 4.443752 4.779768 7.212174 7.011277 45 H 6.334671 6.772628 8.533175 6.911545 4.843303 46 H 4.540589 5.304130 6.188354 4.506048 3.702658 47 H 8.272259 8.666148 10.353220 8.624345 6.853511 48 H 7.012702 7.594275 8.542612 6.864622 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619217 6.743745 0.000000 19 C 1.380356 2.780337 7.973492 0.000000 20 C 2.749484 1.388180 8.081504 2.420999 0.000000 21 C 3.411192 4.181966 6.837485 4.138593 4.803806 22 C 6.632004 7.218705 1.368586 7.986007 8.492540 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888508 7.715630 1.466494 9.231796 9.083904 25 C 4.525960 4.134929 7.348156 5.119647 4.765484 26 C 9.090188 9.062555 2.502833 10.451131 10.430093 27 C 8.093187 7.501548 2.474533 9.380405 8.865640 28 C 10.282686 10.052190 3.768504 11.633542 11.429613 29 C 9.409124 8.664370 3.750664 10.677799 10.015458 30 C 10.430346 9.878542 4.258801 11.741208 11.246264 31 C 11.773296 11.093280 5.685438 13.068108 12.448824 32 H 2.762544 3.831380 4.305309 3.980932 4.797671 33 H 4.117856 4.453414 3.632037 5.440120 5.703949 34 H 2.948167 4.200642 4.652255 4.234416 5.202573 35 H 4.557081 3.782183 4.045580 5.572175 4.940097 36 H 3.380211 2.937131 5.318560 4.155159 3.786873 37 H 4.559449 4.569074 4.300684 5.512996 5.517435 38 H 3.949047 2.841755 4.896189 4.994365 4.150329 39 H 3.343374 1.079620 6.517734 3.859914 2.142392 40 H 2.146495 3.859172 8.638275 1.078888 3.402966 41 H 3.828963 2.159402 8.837536 3.391557 1.079594 42 H 3.353971 4.695490 7.066790 4.018130 5.210596 43 H 7.544367 8.250335 2.210335 8.890063 9.512599 44 H 5.393434 4.647774 8.085992 5.858482 5.159871 45 H 9.205895 9.448164 2.733119 10.573893 10.793904 46 H 7.340242 6.554606 2.660499 8.578745 7.902914 47 H 11.206774 11.074422 4.640828 12.568408 12.452204 48 H 9.752116 8.752599 4.615231 10.962330 10.065368 21 22 23 24 25 21 C 0.000000 22 C 6.794853 0.000000 23 C 4.761397 8.801249 0.000000 24 C 7.897749 2.531738 9.738491 0.000000 25 C 2.087250 7.657518 5.201907 8.123946 0.000000 26 C 8.912028 3.017550 11.033365 1.399133 9.211109 27 C 8.144873 3.765027 9.693227 1.398743 8.035655 28 C 9.995918 4.397302 12.130001 2.417581 10.092665 29 C 9.316047 4.943855 10.919521 2.418359 9.028087 30 C 10.183270 5.202022 12.082845 2.792499 10.012901 31 C 11.438770 6.605202 13.347848 4.219155 11.126550 32 H 4.767295 4.221141 4.829877 5.677536 5.908266 33 H 3.238136 3.781270 6.088228 4.663602 3.880106 34 H 2.642261 4.407046 5.187304 5.938896 4.126774 35 H 6.316353 4.846943 5.700848 4.826868 6.494391 36 H 5.972325 5.788621 4.296141 6.344578 6.424866 37 H 6.863767 4.692655 5.909353 5.329424 7.510092 38 H 3.744356 5.590721 5.039704 5.600783 3.221238 39 H 4.667695 7.183082 3.362910 7.319402 4.212410 40 H 4.590468 8.503286 2.156440 9.960131 5.817962 41 H 5.634735 9.354095 2.137071 9.741054 5.273032 42 H 1.077113 6.822931 4.896181 8.239801 3.143660 43 H 7.510839 1.076284 9.768628 2.937796 8.441413 44 H 3.128142 8.504651 5.726855 8.733902 1.077067 45 H 8.999050 2.718873 11.276373 2.156665 9.516256 46 H 7.570025 4.027604 8.793646 2.139527 7.359050 47 H 10.825991 5.055028 13.115506 3.397024 10.980406 48 H 9.690992 5.882260 11.071100 3.398115 9.190985 26 27 28 29 30 26 C 0.000000 27 C 2.409107 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446643 1.426657 32 H 6.798887 6.118555 8.060098 7.492985 8.367612 33 H 5.703035 5.019602 6.813387 6.250756 7.054015 34 H 6.926567 6.458927 8.164621 7.770934 8.541777 35 H 6.179487 4.575998 7.105041 5.757862 6.928359 36 H 7.654753 6.269169 8.695748 7.498858 8.631320 37 H 6.517847 5.458031 7.591129 6.698820 7.673537 38 H 6.893544 5.307907 7.760130 6.386415 7.542546 39 H 8.694931 6.927783 9.576781 7.998599 9.270930 40 H 11.122732 10.214134 12.353511 11.538817 12.548573 41 H 11.112801 9.389704 12.037531 10.459816 11.744342 42 H 9.189163 8.640755 10.351866 9.866969 10.664753 43 H 2.907817 4.307816 4.240811 5.305469 5.281128 44 H 9.823849 8.506271 10.604116 9.391132 10.408785 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141610 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372390 3.318447 0.000000 34 H 9.911853 2.561014 1.772582 0.000000 35 H 8.163807 3.051389 4.246990 4.686942 0.000000 36 H 9.900555 2.502254 4.720187 4.512600 1.770709 37 H 8.970831 2.478025 4.895068 4.821553 1.768282 38 H 8.715581 4.021781 2.545520 3.482430 3.454949 39 H 10.417548 4.279218 4.488035 4.651783 3.449031 40 H 13.901903 4.516218 6.118421 4.701564 6.455071 41 H 12.882422 5.766749 6.551515 6.203974 5.486524 42 H 11.966192 4.685983 3.630046 2.540457 6.708437 43 H 6.613987 5.154435 4.596488 5.166904 5.905074 44 H 11.435245 6.842522 4.767329 5.174756 7.103105 45 H 4.570223 6.834379 5.857723 6.893431 6.666073 46 H 4.584427 5.546680 4.583424 6.002968 3.685507 47 H 2.667837 8.937480 7.673695 8.976863 8.132728 48 H 2.667356 8.015640 6.771194 8.334086 5.953148 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935821 4.793014 0.000000 39 H 3.063015 4.609916 2.380269 0.000000 40 H 4.976345 6.180872 5.966166 4.938722 0.000000 41 H 4.437155 6.202115 4.704954 2.493162 4.286208 42 H 6.206787 6.988929 4.556950 5.337475 4.234665 43 H 6.830252 5.665619 6.565835 8.234528 9.341557 44 H 7.102225 8.264602 3.738050 4.568018 6.585545 45 H 7.990458 6.771024 7.381301 9.192134 11.158466 46 H 5.410906 4.801481 4.454215 5.926755 9.462294 47 H 9.691128 8.522476 8.767273 10.625002 13.251749 48 H 7.718603 7.074486 6.512884 7.983330 11.879011 41 42 43 44 45 41 H 0.000000 42 H 6.127765 0.000000 43 H 10.392975 7.469425 0.000000 44 H 5.467083 4.156406 9.292240 0.000000 45 H 11.550015 9.156976 2.243608 10.206062 0.000000 46 H 8.379823 8.124981 4.776835 7.802327 4.282164 47 H 13.082070 11.137132 4.688177 11.499412 2.448148 48 H 10.403710 10.326815 6.323737 9.446175 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901103 0.0620181 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3308847034 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2910692290 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3633 238. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 3.88D-15 for 3314 2778. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000598 -0.000003137 -0.000001981 2 9 0.000000447 -0.000003368 -0.000000730 3 9 0.000000031 0.000000042 -0.000000588 4 8 -0.000000293 0.000001595 0.000000571 5 7 -0.000000596 -0.000002107 0.000002775 6 7 0.000000308 0.000000113 -0.000001323 7 7 -0.000000825 0.000000065 0.000004267 8 7 -0.000000888 -0.000001977 0.000004843 9 7 -0.000000439 0.000004686 0.000000403 10 6 -0.000000067 -0.000000360 0.000000179 11 6 0.000000477 -0.000000625 -0.000001871 12 6 -0.000000144 -0.000001928 0.000001299 13 6 0.000000137 -0.000000169 -0.000000077 14 6 0.000000572 0.000001067 -0.000003002 15 6 0.000000477 -0.000001096 -0.000001791 16 6 0.000000315 -0.000001589 -0.000000689 17 6 -0.000000128 0.000001419 0.000000146 18 6 0.000000465 -0.000000532 -0.000001312 19 6 -0.000000006 -0.000001692 -0.000000898 20 6 -0.000000133 0.000001516 0.000000023 21 6 -0.000000293 -0.000002784 0.000003712 22 6 0.000000499 -0.000002635 -0.000001758 23 6 0.000000299 -0.000000050 -0.000000151 24 6 -0.000000006 0.000000441 -0.000001072 25 6 -0.000001245 -0.000000605 0.000005004 26 6 0.000000237 -0.000000199 -0.000001124 27 6 -0.000000065 0.000002296 -0.000000389 28 6 0.000000095 0.000000884 -0.000000853 29 6 -0.000000081 0.000003437 -0.000000160 30 6 -0.000000120 0.000002620 -0.000000148 31 6 -0.000000221 0.000004016 0.000000036 32 1 0.000000615 -0.000001834 -0.000002325 33 1 -0.000000242 -0.000001632 0.000001611 34 1 0.000000037 -0.000003162 0.000000809 35 1 0.000000396 0.000002201 -0.000002588 36 1 0.000000563 0.000001320 -0.000003214 37 1 0.000000907 0.000000701 -0.000004434 38 1 -0.000000452 0.000001411 0.000001878 39 1 -0.000000261 0.000002613 0.000000448 40 1 0.000000473 -0.000002877 -0.000001009 41 1 -0.000000242 0.000002787 0.000000251 42 1 -0.000000456 -0.000004238 0.000003148 43 1 0.000000583 -0.000003427 -0.000001676 44 1 -0.000001379 0.000000437 0.000006256 45 1 0.000000384 -0.000001672 -0.000001263 46 1 -0.000000099 0.000002870 -0.000000572 47 1 0.000000104 0.000000304 -0.000000730 48 1 -0.000000340 0.000004855 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006256 RMS 0.000001820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000059 Search for a local minimum. Step number 262 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 262 DE= -2.50D-11 DEPred=-1.49D-11 R= 1.68D+00 Trust test= 1.68D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-4.57498976D-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= 1.41320465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003910 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 -0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 -0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 -0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 -0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 -0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 -0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 -0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 -0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 -0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 0.00000 0.00000 0.00000 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3.13587 D84 -0.00559 -0.00000 0.00000 -0.00000 -0.00000 -0.00559 D85 0.00358 -0.00000 0.00000 -0.00000 -0.00000 0.00358 D86 -3.13963 -0.00000 0.00000 0.00001 0.00001 -3.13962 D87 -3.13977 -0.00000 0.00000 -0.00001 -0.00001 -3.13977 D88 0.00020 0.00000 0.00000 0.00000 0.00000 0.00021 D89 -3.07212 0.00000 0.00000 0.00006 0.00006 -3.07206 D90 0.06917 0.00000 0.00000 0.00006 0.00006 0.06923 D91 0.07130 0.00000 0.00000 0.00006 0.00006 0.07136 D92 -3.07060 0.00000 0.00000 0.00006 0.00006 -3.07054 D93 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D94 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D95 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D96 3.13805 0.00000 0.00000 0.00000 0.00000 3.13806 D97 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D98 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D99 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D100 3.14057 -0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13968 -0.00000 0.00000 0.00000 0.00000 -3.13968 D102 0.00713 0.00000 0.00000 0.00001 0.00001 0.00714 D103 0.00222 -0.00000 0.00000 0.00000 0.00000 0.00222 D104 -3.13416 0.00000 0.00000 0.00001 0.00001 -3.13415 D105 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D106 0.00050 0.00000 0.00000 -0.00000 -0.00000 0.00050 D107 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D108 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D109 -0.00166 0.00000 0.00000 -0.00000 -0.00000 -0.00167 D110 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D111 3.13478 0.00000 0.00000 -0.00001 -0.00001 3.13478 D112 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D113 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D114 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D115 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D120 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D122 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.688498D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747130 -1.563769 2.599357 2 9 0 -3.557642 -0.956614 1.729434 3 9 0 -6.923129 -0.957280 -1.513401 4 8 0 -0.782902 0.324083 -1.209762 5 7 0 -2.191443 1.985876 0.816335 6 7 0 1.565466 -1.040962 0.233174 7 7 0 -1.983722 2.729470 -0.291372 8 7 0 -3.807498 3.454276 0.812046 9 7 0 8.668226 0.759168 -1.745510 10 6 0 -1.504157 -0.181156 -0.113048 11 6 0 -0.862871 -1.542497 0.272664 12 6 0 -1.381599 0.814056 1.060321 13 6 0 -2.968661 -0.393866 -0.487142 14 6 0 -0.774671 -2.470218 -0.935755 15 6 0 0.493708 -1.360424 0.886716 16 6 0 -3.929640 -0.773780 0.442633 17 6 0 -3.407233 -0.212316 -1.795936 18 6 0 2.658687 -0.932243 1.061402 19 6 0 -5.260512 -0.969853 0.133252 20 6 0 -4.733910 -0.398510 -2.159671 21 6 0 -3.287263 2.421198 1.450453 22 6 0 2.399403 -1.179312 2.382294 23 6 0 -5.637024 -0.774500 -1.183372 24 6 0 3.956220 -0.572928 0.480106 25 6 0 -2.977913 3.597057 -0.246094 26 6 0 5.120897 -0.526544 1.254024 27 6 0 4.038266 -0.268021 -0.882532 28 6 0 6.333167 -0.183613 0.688076 29 6 0 5.245820 0.075524 -1.460230 30 6 0 6.401972 0.119886 -0.675902 31 6 0 7.652157 0.472730 -1.265724 32 1 0 -1.515928 -1.984385 1.025806 33 1 0 -0.339406 1.116158 1.146254 34 1 0 -1.705985 0.376735 1.999346 35 1 0 -0.102081 -2.047196 -1.677538 36 1 0 -1.756508 -2.606824 -1.385823 37 1 0 -0.393718 -3.443808 -0.632913 38 1 0 -1.027706 1.259995 -1.300215 39 1 0 -2.679606 0.076286 -2.539473 40 1 0 -5.971672 -1.260265 0.890822 41 1 0 -5.066797 -0.256799 -3.176836 42 1 0 -3.654542 1.967372 2.355616 43 1 0 3.074141 -1.158210 3.220550 44 1 0 -3.100045 4.356491 -1.000029 45 1 0 5.085400 -0.764424 2.307532 46 1 0 3.139019 -0.303900 -1.478817 47 1 0 7.227488 -0.151432 1.293071 48 1 0 5.300216 0.310102 -2.513407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433561 0.000000 3 F 8.724419 4.673594 0.000000 4 O 4.518226 4.240075 6.279847 0.000000 5 N 4.941089 3.370237 6.039759 2.974998 0.000000 6 N 2.557699 5.337803 8.666820 3.075751 4.859649 7 N 5.851988 4.488662 6.283567 2.841003 1.350219 8 N 7.008558 4.512204 5.880194 4.799375 2.183541 9 N 9.328326 12.825404 15.687270 9.476294 11.224985 10 C 3.786430 2.865811 5.650541 1.406505 2.456042 11 C 2.829498 3.118850 6.345016 2.384974 3.809212 12 C 3.543187 2.884120 6.361622 2.398288 1.445178 13 C 4.970136 2.361524 4.124132 2.411467 2.822462 14 C 3.954054 4.139946 6.358160 2.807715 4.993380 15 C 1.743190 4.157724 7.805931 2.976998 4.291004 16 C 5.210347 1.351913 3.580603 3.719902 3.282785 17 C 6.197076 3.606222 3.605042 2.741977 3.624107 18 C 2.533413 6.252168 9.921766 4.310577 5.665619 19 C 6.521209 2.334039 2.340068 4.850459 4.315335 20 C 7.351732 4.101246 2.350015 4.127339 4.583235 21 C 5.785867 3.400080 5.780836 4.212655 1.338818 22 C 1.710243 5.996850 10.106204 5.028930 5.791936 23 C 7.462534 3.583495 1.340296 4.976955 4.846703 24 C 3.971303 7.626673 11.067160 5.110729 6.667405 25 C 6.971848 4.997471 6.157336 4.056981 2.084033 26 C 4.692078 8.702184 12.365384 6.453576 7.744297 27 C 4.963274 8.061907 11.001148 4.868401 6.839260 28 C 6.063138 9.975473 13.460106 7.382275 8.797279 29 C 6.277399 9.420201 12.212814 6.039039 8.009062 30 C 6.748278 10.302349 13.394776 7.207574 8.919388 31 C 8.171020 11.690747 14.647363 8.436554 10.174529 32 H 2.788263 2.391652 6.061381 3.296075 4.032762 33 H 3.236367 3.872147 7.397183 2.524853 2.072510 34 H 3.184861 2.297674 6.429431 3.339645 2.055364 35 H 4.387105 4.973703 6.909527 2.511035 5.181747 36 H 4.820563 3.958801 5.425057 3.093400 5.111904 37 H 3.909431 4.666608 7.042109 3.831608 5.900306 38 H 5.131310 4.526886 6.302204 0.971618 2.522096 39 H 6.390608 4.478994 4.486488 2.329597 3.891822 40 H 6.939273 2.573522 2.603335 5.817727 4.983283 41 H 8.299055 5.180615 2.589143 4.749585 5.407649 42 H 5.648281 2.991854 5.848636 4.864015 2.123768 43 H 2.442404 6.800338 11.063276 6.058187 6.587253 44 H 7.925011 5.990696 6.566254 4.655476 3.121626 45 H 4.420939 8.664485 12.603233 6.927710 7.920875 46 H 4.892843 7.454138 10.083398 3.980981 6.238960 47 H 6.759891 10.823943 14.448725 8.405750 9.670141 48 H 7.098052 9.902924 12.329495 6.221254 8.367816 6 7 8 9 10 6 N 0.000000 7 N 5.204617 0.000000 8 N 7.029296 2.251451 0.000000 9 N 7.589787 10.929804 13.017235 0.000000 10 C 3.206512 2.955253 4.401993 10.345362 0.000000 11 C 2.479903 4.452431 5.824903 10.010620 1.553470 12 C 3.579170 2.420420 3.594077 10.434303 1.543458 13 C 4.636366 3.280801 4.147256 11.761382 1.526421 14 C 2.980840 5.377154 6.881314 10.012639 2.539449 15 C 1.295314 4.924711 6.456569 8.845566 2.526196 16 C 5.505583 4.074078 4.245920 12.878048 2.557919 17 C 5.434305 3.597804 4.517264 12.114580 2.540626 18 C 1.375832 6.065484 7.817626 6.845011 4.390073 19 C 6.827080 4.960105 4.705840 14.160827 3.846155 20 C 6.769090 4.564902 4.953110 13.458417 3.829779 21 C 6.084184 2.197317 1.321159 12.486402 3.520831 22 C 2.309396 6.452818 7.903255 7.752072 4.739286 23 C 7.345303 5.140047 5.021096 14.398206 4.310248 24 C 2.448619 6.839877 8.752364 5.378741 5.506454 25 C 6.510239 1.320293 1.352130 12.080332 4.057653 26 C 3.734682 7.966523 9.785628 4.820146 6.773442 27 C 2.820812 6.752686 8.847774 4.820413 5.596258 28 C 4.865486 8.866567 10.774168 3.501953 7.878163 29 C 4.202280 7.789476 9.926820 3.501660 6.887885 30 C 5.056261 8.790771 10.842759 2.586243 7.931854 31 C 6.448703 9.944466 12.022081 1.159586 9.251719 32 H 3.318629 4.916728 5.905592 10.905240 2.132783 33 H 3.019175 2.715386 4.195969 9.467163 2.150700 34 H 3.978897 3.295434 3.911177 11.036053 2.194125 35 H 2.728376 5.317759 7.084796 9.208615 2.809902 36 H 4.013551 5.452108 6.765658 10.960583 2.750910 37 H 3.219033 6.383896 7.831052 10.050956 3.485432 38 H 3.790808 2.022644 4.123561 9.719065 1.926988 39 H 5.191960 3.546490 4.890361 11.396052 2.708411 40 H 7.568953 5.763619 5.188135 15.011828 4.704351 41 H 7.498666 5.171949 5.591877 13.846723 4.699460 42 H 6.387748 3.221642 2.148695 13.043374 3.915946 43 H 3.348770 7.282144 8.627449 7.722168 5.747027 44 H 7.240185 2.096561 2.144317 12.328369 4.891199 45 H 4.095042 8.302655 9.955779 5.620065 7.044265 46 H 2.439312 6.070736 8.223505 5.636788 4.841433 47 H 5.828648 9.780412 11.619098 3.483948 8.844189 48 H 4.828813 7.990403 10.192886 3.483507 7.232050 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053864 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166209 3.065171 1.390071 3.838188 4.484124 17 C 3.538681 3.648950 1.392209 3.573293 4.871562 18 C 3.660040 4.401531 5.861304 4.259337 2.213818 19 C 4.436958 4.368954 2.443202 4.849397 5.816468 20 C 4.712737 4.803816 2.431764 4.633090 6.126478 21 C 4.793301 2.523224 3.432254 5.994419 5.377193 22 C 3.901908 4.474049 6.137321 4.769763 2.429245 23 C 5.049990 5.066193 2.783843 5.155508 6.497265 24 C 4.920034 5.545510 6.994398 5.290151 3.574139 25 C 5.581893 3.464106 3.998207 6.491667 6.157274 26 C 6.148228 6.642076 8.275880 6.582607 4.716052 27 C 5.194219 5.858371 7.019202 5.293096 4.109437 28 C 7.334992 7.787909 9.378131 7.641122 5.960170 29 C 6.552634 7.128905 8.285222 6.557605 5.491144 30 C 7.512739 8.005018 9.386604 7.634158 6.288138 31 C 8.884452 9.334652 10.684519 8.932035 7.696547 32 H 1.090399 2.801876 2.632336 2.152491 2.108864 33 H 2.847037 1.088493 3.444000 4.169690 2.625813 34 H 2.715828 1.085470 2.893233 4.193722 3.015678 35 H 2.153325 4.161706 3.516791 1.086999 2.720665 36 H 2.163783 4.222156 2.678456 1.088682 3.432408 37 H 2.157582 4.687468 3.994212 1.088447 2.727139 38 H 3.217930 2.428215 2.676499 3.756507 3.736839 39 H 3.718749 3.897132 2.125242 3.561654 4.885983 40 H 5.153796 5.039872 3.415773 5.639964 6.466157 41 H 5.587939 5.716722 3.414003 5.323910 6.974931 42 H 4.944825 2.859056 3.758611 6.230489 5.517234 43 H 4.933333 5.330107 7.130684 5.814601 3.485154 44 H 6.436051 4.443753 4.779771 7.212174 7.011275 45 H 6.334668 6.772681 8.533194 6.911517 4.843301 46 H 4.540587 5.304058 6.188316 4.506087 3.702656 47 H 8.272256 8.666183 10.353231 8.624325 6.853509 48 H 7.012700 7.594218 8.542578 6.864649 6.119968 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619217 6.743742 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749483 1.388180 8.081502 2.420999 0.000000 21 C 3.411192 4.181965 6.837488 4.138593 4.803804 22 C 6.632008 7.218706 1.368586 7.986011 8.492541 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888506 7.715623 1.466493 9.231793 9.083897 25 C 4.525963 4.134930 7.348154 5.119651 4.765486 26 C 9.090197 9.062560 2.502832 10.451139 10.430096 27 C 8.093168 7.501524 2.474532 9.380387 8.865618 28 C 10.282691 10.052190 3.768504 11.633546 11.429612 29 C 9.409105 8.664345 3.750663 10.677781 10.015434 30 C 10.430338 9.878529 4.258800 11.741201 11.246251 31 C 11.773287 11.093264 5.685437 13.068099 12.448809 32 H 2.762546 3.831382 4.305309 3.980934 4.797673 33 H 4.117854 4.453413 3.632039 5.440119 5.703948 34 H 2.948166 4.200642 4.652260 4.234415 5.202572 35 H 4.557074 3.782173 4.045584 5.572167 4.940087 36 H 3.380208 2.937134 5.318561 4.155155 3.786873 37 H 4.559451 4.569075 4.300679 5.512999 5.517436 38 H 3.949047 2.841757 4.896186 4.994366 4.150331 39 H 3.343374 1.079620 6.517730 3.859915 2.142392 40 H 2.146494 3.859172 8.638275 1.078888 3.402966 41 H 3.828962 2.159402 8.837533 3.391557 1.079593 42 H 3.353967 4.695486 7.066797 4.018125 5.210590 43 H 7.544372 8.250336 2.210335 8.890069 9.512600 44 H 5.393438 4.647777 8.085988 5.858488 5.159876 45 H 9.205915 9.448179 2.733118 10.573910 10.793916 46 H 7.340210 6.554568 2.660497 8.578717 7.902880 47 H 11.206786 11.074428 4.640827 12.568419 12.452209 48 H 9.752087 8.752562 4.615230 10.962302 10.065333 21 22 23 24 25 21 C 0.000000 22 C 6.794864 0.000000 23 C 4.761396 8.801251 0.000000 24 C 7.897747 2.531739 9.738487 0.000000 25 C 2.087251 7.657523 5.201910 8.123936 0.000000 26 C 8.912065 3.017553 11.033369 1.399133 9.211143 27 C 8.144820 3.765025 9.693207 1.398743 8.035587 28 C 9.995946 4.397305 12.130002 2.417581 10.092688 29 C 9.315995 4.943854 10.919500 2.418359 9.028018 30 C 10.183256 5.202022 12.082834 2.792499 10.012877 31 C 11.438752 6.605202 13.347835 4.219155 11.126520 32 H 4.767296 4.221140 4.829878 5.677534 5.908267 33 H 3.238136 3.781277 6.088227 4.663600 3.880105 34 H 2.642263 4.407056 5.187302 5.938898 4.126776 35 H 6.316348 4.846946 5.700838 4.826872 6.494385 36 H 5.972326 5.788619 4.296138 6.344579 6.424870 37 H 6.863768 4.692648 5.909355 5.329420 7.510092 38 H 3.744351 5.590722 5.039706 5.600774 3.221232 39 H 4.667694 7.183081 3.362910 7.319393 4.212410 40 H 4.590469 8.503291 2.156441 9.960128 5.817967 41 H 5.634733 9.354096 2.137071 9.741047 5.273034 42 H 1.077113 6.822946 4.896175 8.239803 3.143660 43 H 7.510849 1.076284 9.768631 2.937797 8.441418 44 H 3.128142 8.504655 5.726861 8.733890 1.077067 45 H 8.999125 2.718878 11.276386 2.156665 9.516330 46 H 7.569932 4.027600 8.793616 2.139527 7.358935 47 H 10.826042 5.055032 13.115512 3.397024 10.980456 48 H 9.690908 5.882258 11.071069 3.398115 9.190876 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798884 6.118556 8.060095 7.492985 8.367610 33 H 5.703068 5.019555 6.813411 6.250714 7.054005 34 H 6.926596 6.458897 8.164642 7.770906 8.541773 35 H 6.179476 4.576021 7.105032 5.757882 6.928364 36 H 7.654741 6.269188 8.695738 7.498875 8.631323 37 H 6.517816 5.458060 7.591104 6.698846 7.673536 38 H 6.893560 5.307859 7.760139 6.386368 7.542528 39 H 8.694933 6.927756 9.576779 7.998571 9.270915 40 H 11.122740 10.214117 12.353516 11.538799 12.548566 41 H 11.112803 9.389682 12.037528 10.459791 11.744327 42 H 9.189203 8.640711 10.351897 9.866925 10.664745 43 H 2.907823 4.307813 4.240815 5.305467 5.281129 44 H 9.823882 8.506198 10.604138 9.391055 10.408757 45 H 1.080614 3.394026 2.125301 3.863583 3.378793 46 H 3.383169 1.079579 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400034 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764338 0.000000 33 H 8.372378 3.318445 0.000000 34 H 9.911847 2.561013 1.772583 0.000000 35 H 8.163811 3.051389 4.246991 4.686942 0.000000 36 H 9.900558 2.502252 4.720190 4.512599 1.770709 37 H 8.970831 2.478027 4.895066 4.821554 1.768282 38 H 8.715561 4.021782 2.545517 3.482429 3.454948 39 H 10.417530 4.279220 4.488034 4.651783 3.449021 40 H 13.901895 4.516218 6.118419 4.701562 6.455063 41 H 12.882404 5.766752 6.551515 6.203973 5.486513 42 H 11.966182 4.685984 3.630048 2.540459 6.708433 43 H 6.613989 5.154434 4.596493 5.166913 5.905077 44 H 11.435210 6.842524 4.767328 5.174757 7.103099 45 H 4.570224 6.834373 5.857787 6.893484 6.666051 46 H 4.584428 5.546683 4.583340 6.002911 3.685552 47 H 2.667837 8.937476 7.673736 8.976899 8.132713 48 H 2.667356 8.015641 6.771128 8.334040 5.953179 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935832 4.793016 0.000000 39 H 3.063021 4.609916 2.380273 0.000000 40 H 4.976338 6.180874 5.966167 4.938723 0.000000 41 H 4.437156 6.202116 4.704957 2.493162 4.286208 42 H 6.206784 6.988931 4.556945 5.337471 4.234661 43 H 6.830251 5.665613 6.565834 8.234527 9.341562 44 H 7.102231 8.264602 3.738046 4.568020 6.585552 45 H 7.990433 6.770970 7.381339 9.192147 11.158484 46 H 5.410942 4.801542 4.454128 5.926713 9.462268 47 H 9.691110 8.522437 8.767297 10.625007 13.251760 48 H 7.718630 7.074530 6.512813 7.983289 11.878985 41 42 43 44 45 41 H 0.000000 42 H 6.127759 0.000000 43 H 10.392976 7.469441 0.000000 44 H 5.467088 4.156406 9.292243 0.000000 45 H 11.550025 9.157052 2.243620 10.206137 0.000000 46 H 8.379791 8.124902 4.776830 7.802204 4.282163 47 H 13.082072 11.137186 4.688184 11.499462 2.448149 48 H 10.403676 10.326743 6.323734 9.446055 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901097 0.0620183 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3313508137 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2915353347 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3390 3102. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3314 2778. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000696 -0.000003382 -0.000002057 2 9 0.000000343 -0.000003265 -0.000000930 3 9 0.000000194 0.000000049 -0.000000468 4 8 -0.000000159 0.000001156 0.000000697 5 7 -0.000000428 -0.000001294 0.000003170 6 7 0.000000270 0.000000142 -0.000001468 7 7 -0.000000831 -0.000000447 0.000003596 8 7 -0.000000986 -0.000002365 0.000005304 9 7 -0.000000348 0.000004872 0.000000342 10 6 0.000000102 -0.000000201 -0.000000142 11 6 0.000000386 -0.000000600 -0.000001817 12 6 -0.000000188 -0.000001680 0.000001380 13 6 -0.000000060 -0.000000231 -0.000000187 14 6 0.000000609 0.000000967 -0.000003182 15 6 0.000000391 -0.000000998 -0.000001650 16 6 0.000000141 -0.000001838 -0.000000403 17 6 -0.000000124 0.000001418 0.000000156 18 6 0.000000190 -0.000000807 -0.000001378 19 6 0.000000542 -0.000001658 -0.000000476 20 6 -0.000000078 0.000001538 0.000000018 21 6 -0.000000899 -0.000002965 0.000003577 22 6 0.000000539 -0.000002355 -0.000001539 23 6 -0.000000138 -0.000000006 -0.000000669 24 6 0.000000370 0.000000511 -0.000000883 25 6 -0.000000882 -0.000000438 0.000005383 26 6 0.000000231 -0.000000252 -0.000000917 27 6 0.000000008 0.000002333 -0.000000791 28 6 0.000000076 0.000000861 -0.000000490 29 6 -0.000000276 0.000003413 -0.000000305 30 6 -0.000000117 0.000002804 -0.000000412 31 6 -0.000000345 0.000003664 0.000000141 32 1 0.000000638 -0.000001768 -0.000002432 33 1 -0.000000243 -0.000001626 0.000001687 34 1 0.000000048 -0.000003143 0.000000757 35 1 0.000000414 0.000002195 -0.000002583 36 1 0.000000616 0.000001363 -0.000003152 37 1 0.000000877 0.000000750 -0.000004403 38 1 -0.000000551 0.000001457 0.000001924 39 1 -0.000000288 0.000002617 0.000000494 40 1 0.000000339 -0.000002896 -0.000001027 41 1 -0.000000230 0.000002787 0.000000226 42 1 -0.000000294 -0.000004118 0.000002999 43 1 0.000000590 -0.000003419 -0.000001690 44 1 -0.000001321 0.000000455 0.000006155 45 1 0.000000404 -0.000001602 -0.000001414 46 1 -0.000000046 0.000002834 -0.000000530 47 1 0.000000155 0.000000337 -0.000000689 48 1 -0.000000337 0.000004830 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006155 RMS 0.000001819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000062 Search for a local minimum. Step number 263 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 263 DE= 1.55D-11 DEPred=-1.69D-11 R=-9.16D-01 Trust test=-9.16D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-5.05278460D-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= 1.41320464D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004019 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 -0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 -0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 -0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 -0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 0.00000 0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 -0.00000 0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 0.00000 0.00000 0.00000 0.00000 2.64378 R48 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 -0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 0.00000 0.00000 0.00000 0.00000 1.56033 A2 1.86440 -0.00000 0.00000 -0.00000 -0.00000 1.86440 A3 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A4 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A5 2.26836 -0.00000 0.00000 -0.00000 -0.00000 2.26836 A6 1.95327 -0.00000 0.00000 -0.00000 -0.00000 1.95327 A7 1.79047 -0.00000 0.00000 -0.00000 -0.00000 1.79047 A8 1.79172 -0.00000 0.00000 -0.00000 -0.00000 1.79172 A9 1.87204 -0.00000 0.00000 -0.00000 -0.00000 1.87203 A10 1.89699 0.00000 0.00000 0.00000 0.00000 1.89699 A11 1.92939 -0.00000 0.00000 0.00000 0.00000 1.92939 A12 1.92145 -0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91219 0.00000 0.00000 -0.00000 -0.00000 1.91219 A14 1.93088 0.00000 0.00000 0.00000 0.00000 1.93088 A15 1.93906 0.00000 0.00000 0.00000 0.00000 1.93906 A16 1.94826 -0.00000 0.00000 0.00000 0.00000 1.94826 A17 1.85396 -0.00000 0.00000 -0.00000 -0.00000 1.85396 A18 1.92373 -0.00000 0.00000 -0.00000 -0.00000 1.92373 A19 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.88394 0.00000 0.00000 0.00000 0.00000 1.88394 A21 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A22 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A23 1.88101 -0.00000 0.00000 -0.00000 -0.00000 1.88101 A24 1.89125 -0.00000 0.00000 0.00000 0.00000 1.89125 A25 1.95427 -0.00000 0.00000 -0.00000 -0.00000 1.95427 A26 1.90673 0.00000 0.00000 -0.00000 -0.00000 1.90673 A27 2.13819 0.00000 0.00000 0.00000 0.00000 2.13819 A28 2.11118 -0.00000 0.00000 -0.00000 -0.00000 2.11118 A29 2.03382 0.00000 0.00000 0.00000 0.00000 2.03382 A30 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A31 1.93000 -0.00000 0.00000 -0.00000 -0.00000 1.93000 A32 1.92164 -0.00000 0.00000 -0.00000 -0.00000 1.92164 A33 1.90154 0.00000 0.00000 0.00000 0.00000 1.90154 A34 1.89801 0.00000 0.00000 0.00000 0.00000 1.89801 A35 1.89487 0.00000 0.00000 0.00000 0.00000 1.89487 A36 1.98688 -0.00000 0.00000 -0.00000 -0.00000 1.98688 A37 2.11701 0.00000 0.00000 0.00000 0.00000 2.11701 A38 2.17928 -0.00000 0.00000 -0.00000 -0.00000 2.17928 A39 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A40 2.04814 0.00000 0.00000 0.00000 0.00000 2.04815 A41 2.15969 -0.00000 0.00000 -0.00000 -0.00000 2.15969 A42 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A43 2.06007 -0.00000 0.00000 -0.00000 -0.00000 2.06007 A44 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A45 2.00006 0.00000 0.00000 -0.00000 -0.00000 2.00006 A46 2.07577 0.00000 0.00000 0.00000 0.00000 2.07577 A47 2.20735 -0.00000 0.00000 -0.00000 -0.00000 2.20735 A48 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 A49 2.11342 0.00000 0.00000 0.00000 0.00000 2.11342 A50 2.12580 -0.00000 0.00000 -0.00000 -0.00000 2.12580 A51 2.06677 -0.00000 0.00000 -0.00000 -0.00000 2.06677 A52 2.12228 0.00000 0.00000 -0.00000 -0.00000 2.12228 A53 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A54 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A55 2.14138 -0.00000 0.00000 -0.00000 -0.00000 2.14138 A56 2.21589 0.00000 0.00000 0.00000 0.00000 2.21589 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10740 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09308 A78 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A79 2.10072 0.00000 0.00000 0.00000 0.00000 2.10072 A80 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A81 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A82 2.09419 -0.00000 0.00000 -0.00000 -0.00000 2.09419 A83 2.09518 -0.00000 0.00000 -0.00000 -0.00000 2.09518 A84 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A85 3.14203 -0.00000 0.00000 -0.00000 -0.00000 3.14202 D1 0.00568 0.00000 0.00000 0.00000 0.00000 0.00568 D2 -3.13061 0.00000 0.00000 0.00000 0.00000 -3.13061 D3 -0.00497 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13808 -0.00000 0.00000 0.00001 0.00001 3.13808 D5 -2.89022 0.00000 0.00000 -0.00000 -0.00000 -2.89022 D6 -0.81325 -0.00000 0.00000 -0.00000 -0.00000 -0.81325 D7 1.30911 0.00000 0.00000 -0.00000 -0.00000 1.30911 D8 3.02681 0.00000 0.00000 -0.00000 -0.00000 3.02681 D9 0.01442 0.00000 0.00000 0.00001 0.00001 0.01442 D10 -1.01124 0.00000 0.00000 0.00001 0.00001 -1.01124 D11 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0.00000 0.00000 0.00000 0.00000 -0.00116 D121 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000267 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.804717D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563775 2.599344 2 9 0 -3.557639 -0.956625 1.729429 3 9 0 -6.923133 -0.957272 -1.513398 4 8 0 -0.782905 0.324093 -1.209764 5 7 0 -2.191445 1.985873 0.816350 6 7 0 1.565467 -1.040962 0.233163 7 7 0 -1.983734 2.729472 -0.291354 8 7 0 -3.807505 3.454268 0.812079 9 7 0 8.668240 0.759150 -1.745501 10 6 0 -1.504158 -0.181152 -0.113052 11 6 0 -0.862871 -1.542495 0.272649 12 6 0 -1.381599 0.814053 1.060324 13 6 0 -2.968663 -0.393861 -0.487144 14 6 0 -0.774668 -2.470207 -0.935777 15 6 0 0.493708 -1.360425 0.886704 16 6 0 -3.929640 -0.773783 0.442630 17 6 0 -3.407238 -0.212302 -1.795935 18 6 0 2.658687 -0.932242 1.061394 19 6 0 -5.260512 -0.969855 0.133251 20 6 0 -4.733916 -0.398495 -2.159669 21 6 0 -3.287265 2.421186 1.450476 22 6 0 2.399401 -1.179313 2.382285 23 6 0 -5.637028 -0.774493 -1.183372 24 6 0 3.956222 -0.572928 0.480101 25 6 0 -2.977925 3.597058 -0.246064 26 6 0 5.120883 -0.526473 1.254039 27 6 0 4.038288 -0.268096 -0.882552 28 6 0 6.333157 -0.183547 0.688095 29 6 0 5.245844 0.075442 -1.460247 30 6 0 6.401981 0.119874 -0.675900 31 6 0 7.652169 0.472713 -1.265718 32 1 0 -1.515927 -1.984390 1.025787 33 1 0 -0.339406 1.116155 1.146257 34 1 0 -1.705981 0.376724 1.999347 35 1 0 -0.102073 -2.047181 -1.677553 36 1 0 -1.756504 -2.606805 -1.385851 37 1 0 -0.393720 -3.443800 -0.632941 38 1 0 -1.027713 1.260005 -1.300212 39 1 0 -2.679614 0.076307 -2.539471 40 1 0 -5.971671 -1.260273 0.890819 41 1 0 -5.066805 -0.256777 -3.176833 42 1 0 -3.654536 1.967354 2.355639 43 1 0 3.074137 -1.158218 3.220541 44 1 0 -3.100063 4.356496 -0.999994 45 1 0 5.085372 -0.764287 2.307561 46 1 0 3.139052 -0.304029 -1.478853 47 1 0 7.227465 -0.151309 1.293106 48 1 0 5.300255 0.309960 -2.513437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433554 0.000000 3 F 8.724414 4.673594 0.000000 4 O 4.518224 4.240076 6.279848 0.000000 5 N 4.941082 3.370237 6.039760 2.975002 0.000000 6 N 2.557699 5.337803 8.666823 3.075755 4.859653 7 N 5.851984 4.488658 6.283561 2.841005 1.350219 8 N 7.008549 4.512199 5.880193 4.799379 2.183541 9 N 9.328326 12.825410 15.687285 9.476309 11.225003 10 C 3.786427 2.865812 5.650542 1.406504 2.456043 11 C 2.829498 3.118850 6.345016 2.384973 3.809213 12 C 3.543181 2.884121 6.361622 2.398289 1.445177 13 C 4.970132 2.361524 4.124132 2.411467 2.822464 14 C 3.954056 4.139950 6.358164 2.807712 4.993381 15 C 1.743189 4.157723 7.805931 2.976999 4.291004 16 C 5.210342 1.351913 3.580603 3.719903 3.282787 17 C 6.197074 3.606222 3.605042 2.741978 3.624108 18 C 2.533413 6.252166 9.921767 4.310579 5.665618 19 C 6.521204 2.334039 2.340068 4.850459 4.315336 20 C 7.351729 4.101246 2.350015 4.127340 4.583236 21 C 5.785857 3.400077 5.780837 4.212658 1.338818 22 C 1.710243 5.996844 10.106201 5.028928 5.791928 23 C 7.462530 3.583496 1.340296 4.976956 4.846704 24 C 3.971304 7.626674 11.067165 5.110736 6.667409 25 C 6.971841 4.997466 6.157331 4.056985 2.084032 26 C 4.692076 8.702171 12.365380 6.453565 7.744263 27 C 4.963277 8.061924 11.001167 4.868435 6.839314 28 C 6.063136 9.975463 13.460106 7.382270 8.797254 29 C 6.277401 9.420218 12.212835 6.039072 8.009114 30 C 6.748278 10.302353 13.394787 7.207587 8.919402 31 C 8.171020 11.690753 14.647376 8.436569 10.174547 32 H 2.788264 2.391653 6.061379 3.296074 4.032763 33 H 3.236363 3.872148 7.397184 2.524854 2.072510 34 H 3.184851 2.297675 6.429432 3.339645 2.055364 35 H 4.387103 4.973709 6.909538 2.511036 5.181752 36 H 4.820566 3.958807 5.425061 3.093390 5.111903 37 H 3.909436 4.666607 7.042107 3.831607 5.900306 38 H 5.131309 4.526886 6.302202 0.971618 2.522101 39 H 6.390607 4.478994 4.486488 2.329597 3.891823 40 H 6.939268 2.573523 2.603334 5.817728 4.983284 41 H 8.299053 5.180616 2.589144 4.749586 5.407650 42 H 5.648267 2.991853 5.848642 4.864018 2.123768 43 H 2.442404 6.800332 11.063272 6.058187 6.587246 44 H 7.925006 5.990691 6.566246 4.655480 3.121625 45 H 4.420936 8.664460 12.603220 6.927685 7.920805 46 H 4.892847 7.454169 10.083427 3.981042 6.239056 47 H 6.759888 10.823927 14.448719 8.405736 9.670094 48 H 7.098054 9.902951 12.329525 6.221302 8.367899 6 7 8 9 10 6 N 0.000000 7 N 5.204624 0.000000 8 N 7.029300 2.251452 0.000000 9 N 7.589789 10.929833 13.017261 0.000000 10 C 3.206515 2.955252 4.401994 10.345373 0.000000 11 C 2.479903 4.452430 5.824903 10.010623 1.553470 12 C 3.579172 2.420419 3.594076 10.434315 1.543459 13 C 4.636369 3.280797 4.147256 11.761395 1.526422 14 C 2.980838 5.377153 6.881315 10.012637 2.539450 15 C 1.295314 4.924713 6.456568 8.845568 2.526197 16 C 5.505584 4.074074 4.245918 12.878058 2.557920 17 C 5.434309 3.597800 4.517265 12.114596 2.540626 18 C 1.375832 6.065488 7.817625 6.845012 4.390073 19 C 6.827081 4.960100 4.705837 14.160837 3.846156 20 C 6.769094 4.564896 4.953110 13.458434 3.829780 21 C 6.084186 2.197318 1.321158 12.486422 3.520831 22 C 2.309397 6.452815 7.903246 7.752071 4.739284 23 C 7.345305 5.140041 5.021095 14.398220 4.310249 24 C 2.448621 6.839888 8.752370 5.378741 5.506458 25 C 6.510246 1.320293 1.352131 12.080364 4.057653 26 C 3.734685 7.966492 9.785588 4.820146 6.773431 27 C 2.820812 6.752753 8.847838 4.820412 5.596284 28 C 4.865489 8.866548 10.774140 3.501954 7.878157 29 C 4.202282 7.789543 9.926886 3.501660 6.887910 30 C 5.056263 8.790795 10.842779 2.586243 7.931863 31 C 6.448705 9.944494 12.022106 1.159586 9.251730 32 H 3.318629 4.916726 5.905591 10.905242 2.132782 33 H 3.019178 2.715388 4.195969 9.467175 2.150701 34 H 3.978895 3.295434 3.911175 11.036059 2.194125 35 H 2.728370 5.317763 7.084803 9.208610 2.809906 36 H 4.013547 5.452101 6.765656 10.960579 2.750907 37 H 3.219035 6.383895 7.831051 10.050955 3.485432 38 H 3.790814 2.022647 4.123567 9.719087 1.926988 39 H 5.191965 3.546486 4.890363 11.396072 2.708411 40 H 7.568954 5.763614 5.188131 15.011837 4.704352 41 H 7.498670 5.171943 5.591878 13.846742 4.699460 42 H 6.387747 3.221642 2.148695 13.043386 3.915947 43 H 3.348770 7.282142 8.627440 7.722167 5.747025 44 H 7.240193 2.096561 2.144317 12.328407 4.891199 45 H 4.095046 8.302588 9.955698 5.620064 7.044240 46 H 2.439311 6.070850 8.223614 5.636787 4.841479 47 H 5.828652 9.780368 11.619042 3.483949 8.844175 48 H 4.828814 7.990505 10.192989 3.483507 7.232087 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524379 0.000000 14 C 1.526015 3.890905 3.053866 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166210 3.065172 1.390071 3.838191 4.484123 17 C 3.538681 3.648950 1.392209 3.573294 4.871563 18 C 3.660040 4.401529 5.861305 4.259337 2.213818 19 C 4.436958 4.368954 2.443201 4.849400 5.816467 20 C 4.712738 4.803817 2.431764 4.633092 6.126479 21 C 4.793300 2.523224 3.432255 5.994420 5.377191 22 C 3.901908 4.474042 6.137318 4.769765 2.429245 23 C 5.049990 5.066194 2.783843 5.155511 6.497265 24 C 4.920036 5.545512 6.994402 5.290151 3.574140 25 C 5.581893 3.464105 3.998205 6.491668 6.157276 26 C 6.148231 6.642048 8.275872 6.582622 4.716053 27 C 5.194221 5.858411 7.019225 5.293077 4.109439 28 C 7.334995 7.787889 9.378127 7.641135 5.960172 29 C 6.552637 7.128943 8.285246 6.557588 5.491146 30 C 7.512742 8.005028 9.386614 7.634156 6.288140 31 C 8.884455 9.334663 10.684531 8.932033 7.696549 32 H 1.090399 2.801878 2.632334 2.152491 2.108865 33 H 2.847038 1.088493 3.444001 4.169690 2.625814 34 H 2.715827 1.085470 2.893234 4.193722 3.015674 35 H 2.153326 4.161708 3.516799 1.086999 2.720662 36 H 2.163783 4.222155 2.678455 1.088682 3.432408 37 H 2.157582 4.687469 3.994210 1.088447 2.727141 38 H 3.217930 2.428217 2.676498 3.756504 3.736841 39 H 3.718749 3.897132 2.125242 3.561655 4.885985 40 H 5.153797 5.039874 3.415774 5.639968 6.466157 41 H 5.587939 5.716723 3.414003 5.323912 6.974932 42 H 4.944824 2.859054 3.758614 6.230491 5.517230 43 H 4.933333 5.330101 7.130681 5.814602 3.485154 44 H 6.436050 4.443752 4.779768 7.212174 7.011277 45 H 6.334672 6.772626 8.533174 6.911546 4.843303 46 H 4.540589 5.304131 6.188355 4.506047 3.702658 47 H 8.272259 8.666147 10.353219 8.624346 6.853511 48 H 7.012702 7.594277 8.542613 6.864621 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619217 6.743745 0.000000 19 C 1.380356 2.780336 7.973492 0.000000 20 C 2.749484 1.388180 8.081504 2.420999 0.000000 21 C 3.411191 4.181966 6.837485 4.138593 4.803806 22 C 6.632004 7.218705 1.368586 7.986006 8.492540 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888508 7.715630 1.466494 9.231796 9.083904 25 C 4.525960 4.134929 7.348156 5.119646 4.765483 26 C 9.090188 9.062555 2.502833 10.451130 10.430093 27 C 8.093188 7.501549 2.474533 9.380405 8.865641 28 C 10.282686 10.052190 3.768504 11.633542 11.429613 29 C 9.409125 8.664371 3.750664 10.677800 10.015459 30 C 10.430346 9.878543 4.258801 11.741209 11.246265 31 C 11.773296 11.093280 5.685438 13.068108 12.448825 32 H 2.762544 3.831380 4.305309 3.980932 4.797671 33 H 4.117856 4.453414 3.632037 5.440120 5.703949 34 H 2.948167 4.200642 4.652255 4.234416 5.202573 35 H 4.557081 3.782183 4.045580 5.572175 4.940098 36 H 3.380212 2.937131 5.318560 4.155159 3.786873 37 H 4.559449 4.569073 4.300684 5.512996 5.517435 38 H 3.949047 2.841755 4.896190 4.994365 4.150328 39 H 3.343374 1.079620 6.517734 3.859914 2.142392 40 H 2.146495 3.859172 8.638275 1.078888 3.402966 41 H 3.828963 2.159402 8.837536 3.391557 1.079594 42 H 3.353971 4.695490 7.066790 4.018130 5.210596 43 H 7.544367 8.250335 2.210335 8.890063 9.512599 44 H 5.393434 4.647773 8.085992 5.858481 5.159871 45 H 9.205894 9.448164 2.733119 10.573892 10.793904 46 H 7.340243 6.554607 2.660499 8.578746 7.902915 47 H 11.206774 11.074422 4.640828 12.568407 12.452204 48 H 9.752117 8.752600 4.615231 10.962330 10.065369 21 22 23 24 25 21 C 0.000000 22 C 6.794853 0.000000 23 C 4.761397 8.801249 0.000000 24 C 7.897750 2.531738 9.738492 0.000000 25 C 2.087250 7.657518 5.201906 8.123946 0.000000 26 C 8.912027 3.017550 11.033365 1.399133 9.211108 27 C 8.144874 3.765027 9.693227 1.398743 8.035657 28 C 9.995918 4.397302 12.130001 2.417581 10.092665 29 C 9.316049 4.943855 10.919522 2.418359 9.028090 30 C 10.183270 5.202022 12.082845 2.792499 10.012902 31 C 11.438770 6.605202 13.347848 4.219155 11.126551 32 H 4.767295 4.221141 4.829877 5.677536 5.908266 33 H 3.238136 3.781270 6.088228 4.663602 3.880106 34 H 2.642261 4.407045 5.187304 5.938896 4.126774 35 H 6.316353 4.846943 5.700849 4.826868 6.494391 36 H 5.972325 5.788621 4.296142 6.344578 6.424866 37 H 6.863767 4.692656 5.909353 5.329425 7.510092 38 H 3.744356 5.590722 5.039704 5.600783 3.221238 39 H 4.667695 7.183082 3.362910 7.319402 4.212410 40 H 4.590468 8.503286 2.156440 9.960131 5.817962 41 H 5.634735 9.354095 2.137071 9.741054 5.273032 42 H 1.077113 6.822931 4.896182 8.239801 3.143660 43 H 7.510838 1.076284 9.768628 2.937796 8.441413 44 H 3.128142 8.504651 5.726855 8.733903 1.077067 45 H 8.999048 2.718873 11.276372 2.156665 9.516254 46 H 7.570027 4.027604 8.793647 2.139527 7.359053 47 H 10.825989 5.055028 13.115505 3.397024 10.980405 48 H 9.690994 5.882260 11.071101 3.398115 9.190988 26 27 28 29 30 26 C 0.000000 27 C 2.409107 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446643 1.426657 32 H 6.798887 6.118555 8.060098 7.492985 8.367612 33 H 5.703034 5.019604 6.813386 6.250757 7.054015 34 H 6.926566 6.458928 8.164620 7.770935 8.541777 35 H 6.179487 4.575997 7.105041 5.757861 6.928359 36 H 7.654754 6.269169 8.695748 7.498857 8.631320 37 H 6.517848 5.458030 7.591130 6.698820 7.673537 38 H 6.893543 5.307909 7.760130 6.386417 7.542547 39 H 8.694931 6.927784 9.576781 7.998600 9.270931 40 H 11.122732 10.214134 12.353511 11.538817 12.548573 41 H 11.112801 9.389705 12.037531 10.459816 11.744342 42 H 9.189161 8.640756 10.351865 9.866970 10.664753 43 H 2.907817 4.307816 4.240811 5.305470 5.281128 44 H 9.823848 8.506274 10.604115 9.391135 10.408786 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141610 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372390 3.318447 0.000000 34 H 9.911853 2.561014 1.772582 0.000000 35 H 8.163806 3.051389 4.246990 4.686942 0.000000 36 H 9.900555 2.502254 4.720187 4.512600 1.770709 37 H 8.970831 2.478025 4.895068 4.821553 1.768282 38 H 8.715582 4.021781 2.545520 3.482430 3.454949 39 H 10.417548 4.279218 4.488035 4.651783 3.449031 40 H 13.901903 4.516218 6.118421 4.701564 6.455071 41 H 12.882422 5.766749 6.551515 6.203974 5.486524 42 H 11.966193 4.685983 3.630046 2.540457 6.708437 43 H 6.613987 5.154435 4.596488 5.166903 5.905074 44 H 11.435247 6.842522 4.767329 5.174756 7.103105 45 H 4.570223 6.834379 5.857721 6.893429 6.666074 46 H 4.584427 5.546680 4.583427 6.002969 3.685506 47 H 2.667837 8.937480 7.673693 8.976862 8.132729 48 H 2.667356 8.015640 6.771195 8.334087 5.953147 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935821 4.793014 0.000000 39 H 3.063015 4.609916 2.380269 0.000000 40 H 4.976345 6.180872 5.966166 4.938722 0.000000 41 H 4.437155 6.202115 4.704954 2.493162 4.286208 42 H 6.206787 6.988929 4.556950 5.337475 4.234665 43 H 6.830252 5.665620 6.565835 8.234528 9.341557 44 H 7.102225 8.264602 3.738051 4.568018 6.585545 45 H 7.990458 6.771026 7.381300 9.192134 11.158466 46 H 5.410905 4.801480 4.454217 5.926756 9.462295 47 H 9.691128 8.522477 8.767273 10.625002 13.251749 48 H 7.718602 7.074485 6.512886 7.983331 11.879011 41 42 43 44 45 41 H 0.000000 42 H 6.127766 0.000000 43 H 10.392975 7.469425 0.000000 44 H 5.467082 4.156406 9.292240 0.000000 45 H 11.550014 9.156974 2.243608 10.206061 0.000000 46 H 8.379824 8.124984 4.776835 7.802330 4.282164 47 H 13.082070 11.137130 4.688177 11.499411 2.448148 48 H 10.403711 10.326817 6.323737 9.446179 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901103 0.0620181 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3308741449 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2910586705 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1449 414. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2406 669. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000596 -0.000003128 -0.000001977 2 9 0.000000452 -0.000003374 -0.000000720 3 9 0.000000024 0.000000042 -0.000000594 4 8 -0.000000294 0.000001614 0.000000567 5 7 -0.000000605 -0.000002154 0.000002761 6 7 0.000000306 0.000000109 -0.000001318 7 7 -0.000000826 0.000000094 0.000004306 8 7 -0.000000882 -0.000001959 0.000004818 9 7 -0.000000445 0.000004676 0.000000407 10 6 -0.000000076 -0.000000367 0.000000194 11 6 0.000000483 -0.000000626 -0.000001875 12 6 -0.000000141 -0.000001942 0.000001294 13 6 0.000000144 -0.000000168 -0.000000070 14 6 0.000000570 0.000001073 -0.000002993 15 6 0.000000482 -0.000001096 -0.000001799 16 6 0.000000320 -0.000001578 -0.000000707 17 6 -0.000000128 0.000001420 0.000000145 18 6 0.000000475 -0.000000520 -0.000001308 19 6 -0.000000031 -0.000001693 -0.000000919 20 6 -0.000000136 0.000001515 0.000000023 21 6 -0.000000258 -0.000002773 0.000003719 22 6 0.000000495 -0.000002646 -0.000001766 23 6 0.000000320 -0.000000053 -0.000000121 24 6 -0.000000024 0.000000438 -0.000001085 25 6 -0.000001267 -0.000000608 0.000004979 26 6 0.000000239 -0.000000196 -0.000001131 27 6 -0.000000067 0.000002295 -0.000000372 28 6 0.000000097 0.000000885 -0.000000871 29 6 -0.000000073 0.000003437 -0.000000153 30 6 -0.000000120 0.000002611 -0.000000137 31 6 -0.000000213 0.000004034 0.000000030 32 1 0.000000613 -0.000001837 -0.000002320 33 1 -0.000000242 -0.000001632 0.000001608 34 1 0.000000037 -0.000003163 0.000000811 35 1 0.000000395 0.000002201 -0.000002588 36 1 0.000000560 0.000001318 -0.000003217 37 1 0.000000909 0.000000699 -0.000004436 38 1 -0.000000447 0.000001409 0.000001876 39 1 -0.000000260 0.000002612 0.000000446 40 1 0.000000480 -0.000002875 -0.000001009 41 1 -0.000000243 0.000002787 0.000000251 42 1 -0.000000463 -0.000004243 0.000003155 43 1 0.000000582 -0.000003428 -0.000001675 44 1 -0.000001382 0.000000436 0.000006261 45 1 0.000000383 -0.000001675 -0.000001255 46 1 -0.000000100 0.000002871 -0.000000573 47 1 0.000000102 0.000000303 -0.000000731 48 1 -0.000000340 0.000004856 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006261 RMS 0.000001821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000065 Search for a local minimum. Step number 264 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 264 DE= -2.23D-11 DEPred=-1.80D-11 R= 1.23D+00 Trust test= 1.23D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-5.50284061D-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= 1.41320465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004260 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 -0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 -0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 -0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 -0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 -0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 -0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 -0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 -0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 -0.00000 0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 -0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 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 0.000283 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.013026D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747130 -1.563768 2.599358 2 9 0 -3.557642 -0.956613 1.729434 3 9 0 -6.923129 -0.957281 -1.513401 4 8 0 -0.782902 0.324082 -1.209762 5 7 0 -2.191443 1.985876 0.816334 6 7 0 1.565466 -1.040962 0.233174 7 7 0 -1.983722 2.729469 -0.291372 8 7 0 -3.807498 3.454277 0.812044 9 7 0 8.668225 0.759170 -1.745510 10 6 0 -1.504157 -0.181156 -0.113048 11 6 0 -0.862872 -1.542497 0.272665 12 6 0 -1.381599 0.814057 1.060320 13 6 0 -2.968660 -0.393866 -0.487142 14 6 0 -0.774671 -2.470219 -0.935754 15 6 0 0.493708 -1.360424 0.886717 16 6 0 -3.929640 -0.773779 0.442633 17 6 0 -3.407233 -0.212317 -1.795936 18 6 0 2.658687 -0.932243 1.061402 19 6 0 -5.260512 -0.969853 0.133252 20 6 0 -4.733909 -0.398511 -2.159671 21 6 0 -3.287263 2.421198 1.450452 22 6 0 2.399404 -1.179312 2.382295 23 6 0 -5.637024 -0.774500 -1.183372 24 6 0 3.956220 -0.572928 0.480106 25 6 0 -2.977913 3.597057 -0.246095 26 6 0 5.120897 -0.526548 1.254023 27 6 0 4.038265 -0.268016 -0.882531 28 6 0 6.333168 -0.183617 0.688075 29 6 0 5.245818 0.075529 -1.460229 30 6 0 6.401972 0.119886 -0.675902 31 6 0 7.652156 0.472731 -1.265724 32 1 0 -1.515928 -1.984384 1.025807 33 1 0 -0.339406 1.116158 1.146254 34 1 0 -1.705985 0.376735 1.999346 35 1 0 -0.102081 -2.047197 -1.677537 36 1 0 -1.756508 -2.606825 -1.385822 37 1 0 -0.393717 -3.443809 -0.632911 38 1 0 -1.027706 1.259994 -1.300215 39 1 0 -2.679606 0.076285 -2.539473 40 1 0 -5.971672 -1.260264 0.890821 41 1 0 -5.066796 -0.256800 -3.176837 42 1 0 -3.654543 1.967373 2.355615 43 1 0 3.074141 -1.158210 3.220550 44 1 0 -3.100044 4.356491 -1.000031 45 1 0 5.085401 -0.764432 2.307530 46 1 0 3.139017 -0.303892 -1.478815 47 1 0 7.227490 -0.151439 1.293069 48 1 0 5.300213 0.310110 -2.513405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433561 0.000000 3 F 8.724419 4.673594 0.000000 4 O 4.518226 4.240075 6.279847 0.000000 5 N 4.941089 3.370237 6.039759 2.974998 0.000000 6 N 2.557699 5.337803 8.666820 3.075750 4.859649 7 N 5.851988 4.488662 6.283568 2.841003 1.350219 8 N 7.008559 4.512204 5.880195 4.799375 2.183541 9 N 9.328326 12.825404 15.687269 9.476293 11.224983 10 C 3.786430 2.865811 5.650541 1.406505 2.456042 11 C 2.829498 3.118850 6.345016 2.384974 3.809212 12 C 3.543187 2.884120 6.361622 2.398288 1.445178 13 C 4.970136 2.361524 4.124132 2.411467 2.822462 14 C 3.954054 4.139946 6.358160 2.807716 4.993379 15 C 1.743190 4.157724 7.805931 2.976998 4.291004 16 C 5.210347 1.351913 3.580603 3.719902 3.282785 17 C 6.197077 3.606222 3.605042 2.741977 3.624107 18 C 2.533413 6.252168 9.921766 4.310577 5.665619 19 C 6.521210 2.334039 2.340068 4.850459 4.315336 20 C 7.351732 4.101246 2.350015 4.127339 4.583235 21 C 5.785868 3.400081 5.780836 4.212655 1.338818 22 C 1.710243 5.996850 10.106204 5.028930 5.791936 23 C 7.462534 3.583495 1.340296 4.976955 4.846703 24 C 3.971303 7.626673 11.067160 5.110729 6.667405 25 C 6.971848 4.997471 6.157336 4.056980 2.084033 26 C 4.692078 8.702184 12.365385 6.453577 7.744299 27 C 4.963274 8.061906 11.001147 4.868399 6.839257 28 C 6.063138 9.975473 13.460106 7.382275 8.797280 29 C 6.277399 9.420200 12.212813 6.039037 8.009058 30 C 6.748278 10.302349 13.394775 7.207573 8.919387 31 C 8.171020 11.690747 14.647362 8.436553 10.174528 32 H 2.788263 2.391652 6.061381 3.296075 4.032762 33 H 3.236367 3.872147 7.397183 2.524853 2.072510 34 H 3.184861 2.297674 6.429431 3.339645 2.055364 35 H 4.387105 4.973703 6.909526 2.511035 5.181747 36 H 4.820563 3.958800 5.425057 3.093400 5.111904 37 H 3.909430 4.666608 7.042109 3.831608 5.900306 38 H 5.131310 4.526886 6.302204 0.971618 2.522096 39 H 6.390608 4.478994 4.486488 2.329597 3.891822 40 H 6.939273 2.573522 2.603335 5.817727 4.983283 41 H 8.299056 5.180615 2.589143 4.749585 5.407649 42 H 5.648282 2.991854 5.848636 4.864015 2.123768 43 H 2.442404 6.800339 11.063276 6.058187 6.587253 44 H 7.925012 5.990697 6.566254 4.655476 3.121626 45 H 4.420939 8.664486 12.603234 6.927711 7.920879 46 H 4.892842 7.454136 10.083397 3.980978 6.238954 47 H 6.759891 10.823945 14.448725 8.405751 9.670144 48 H 7.098051 9.902922 12.329493 6.221251 8.367812 6 7 8 9 10 6 N 0.000000 7 N 5.204617 0.000000 8 N 7.029296 2.251451 0.000000 9 N 7.589787 10.929802 13.017233 0.000000 10 C 3.206512 2.955253 4.401993 10.345362 0.000000 11 C 2.479903 4.452431 5.824903 10.010620 1.553470 12 C 3.579170 2.420420 3.594077 10.434303 1.543458 13 C 4.636366 3.280801 4.147256 11.761382 1.526421 14 C 2.980840 5.377155 6.881314 10.012639 2.539449 15 C 1.295314 4.924711 6.456569 8.845566 2.526196 16 C 5.505583 4.074078 4.245920 12.878048 2.557919 17 C 5.434305 3.597805 4.517264 12.114579 2.540626 18 C 1.375832 6.065484 7.817626 6.845011 4.390073 19 C 6.827080 4.960106 4.705840 14.160826 3.846155 20 C 6.769090 4.564902 4.953110 13.458416 3.829779 21 C 6.084184 2.197317 1.321159 12.486401 3.520831 22 C 2.309396 6.452818 7.903256 7.752072 4.739287 23 C 7.345302 5.140047 5.021096 14.398205 4.310248 24 C 2.448619 6.839876 8.752363 5.378741 5.506453 25 C 6.510239 1.320293 1.352130 12.080330 4.057653 26 C 3.734682 7.966524 9.785630 4.820146 6.773443 27 C 2.820812 6.752682 8.847770 4.820413 5.596257 28 C 4.865486 8.866569 10.774170 3.501953 7.878164 29 C 4.202280 7.789472 9.926817 3.501660 6.887884 30 C 5.056261 8.790770 10.842758 2.586243 7.931853 31 C 6.448702 9.944464 12.022080 1.159586 9.251719 32 H 3.318629 4.916728 5.905592 10.905240 2.132783 33 H 3.019175 2.715386 4.195969 9.467163 2.150700 34 H 3.978897 3.295434 3.911177 11.036052 2.194125 35 H 2.728376 5.317759 7.084796 9.208615 2.809902 36 H 4.013551 5.452108 6.765658 10.960583 2.750910 37 H 3.219033 6.383896 7.831052 10.050956 3.485432 38 H 3.790808 2.022643 4.123561 9.719063 1.926989 39 H 5.191960 3.546491 4.890361 11.396051 2.708411 40 H 7.568952 5.763619 5.188135 15.011827 4.704351 41 H 7.498666 5.171949 5.591877 13.846722 4.699460 42 H 6.387748 3.221642 2.148695 13.043374 3.915946 43 H 3.348770 7.282144 8.627449 7.722168 5.747027 44 H 7.240185 2.096561 2.144317 12.328367 4.891199 45 H 4.095042 8.302659 9.955784 5.620065 7.044266 46 H 2.439312 6.070729 8.223498 5.636788 4.841430 47 H 5.828648 9.780414 11.619101 3.483948 8.844190 48 H 4.828813 7.990397 10.192880 3.483507 7.232048 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053864 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166209 3.065171 1.390071 3.838188 4.484124 17 C 3.538681 3.648950 1.392209 3.573292 4.871562 18 C 3.660040 4.401531 5.861304 4.259337 2.213818 19 C 4.436958 4.368954 2.443202 4.849396 5.816468 20 C 4.712737 4.803816 2.431764 4.633089 6.126478 21 C 4.793301 2.523224 3.432254 5.994419 5.377193 22 C 3.901908 4.474049 6.137321 4.769763 2.429245 23 C 5.049990 5.066193 2.783843 5.155507 6.497265 24 C 4.920034 5.545510 6.994397 5.290151 3.574139 25 C 5.581893 3.464106 3.998207 6.491667 6.157274 26 C 6.148228 6.642078 8.275881 6.582606 4.716052 27 C 5.194219 5.858368 7.019200 5.293097 4.109437 28 C 7.334992 7.787910 9.378131 7.641121 5.960170 29 C 6.552634 7.128902 8.285221 6.557606 5.491144 30 C 7.512739 8.005018 9.386603 7.634158 6.288138 31 C 8.884452 9.334651 10.684518 8.932035 7.696547 32 H 1.090399 2.801876 2.632336 2.152491 2.108864 33 H 2.847037 1.088493 3.444000 4.169690 2.625813 34 H 2.715828 1.085470 2.893233 4.193722 3.015678 35 H 2.153325 4.161706 3.516791 1.086999 2.720665 36 H 2.163783 4.222156 2.678456 1.088682 3.432408 37 H 2.157582 4.687468 3.994212 1.088447 2.727139 38 H 3.217931 2.428215 2.676499 3.756508 3.736838 39 H 3.718749 3.897132 2.125242 3.561654 4.885983 40 H 5.153796 5.039872 3.415773 5.639964 6.466157 41 H 5.587939 5.716722 3.414003 5.323910 6.974931 42 H 4.944825 2.859056 3.758611 6.230489 5.517234 43 H 4.933333 5.330107 7.130684 5.814601 3.485154 44 H 6.436051 4.443753 4.779771 7.212174 7.011275 45 H 6.334667 6.772684 8.533195 6.911515 4.843301 46 H 4.540587 5.304054 6.188314 4.506089 3.702656 47 H 8.272255 8.666185 10.353231 8.624324 6.853509 48 H 7.012700 7.594215 8.542576 6.864651 6.119968 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619217 6.743742 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749483 1.388180 8.081501 2.420999 0.000000 21 C 3.411192 4.181965 6.837488 4.138594 4.803804 22 C 6.632008 7.218706 1.368586 7.986011 8.492541 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888506 7.715623 1.466493 9.231793 9.083897 25 C 4.525963 4.134930 7.348154 5.119651 4.765486 26 C 9.090198 9.062560 2.502832 10.451139 10.430096 27 C 8.093167 7.501523 2.474532 9.380386 8.865616 28 C 10.282692 10.052190 3.768504 11.633547 11.429612 29 C 9.409104 8.664343 3.750663 10.677780 10.015433 30 C 10.430338 9.878528 4.258800 11.741200 11.246250 31 C 11.773286 11.093263 5.685437 13.068098 12.448808 32 H 2.762546 3.831382 4.305309 3.980935 4.797673 33 H 4.117854 4.453413 3.632039 5.440119 5.703948 34 H 2.948165 4.200642 4.652260 4.234415 5.202572 35 H 4.557073 3.782173 4.045584 5.572166 4.940086 36 H 3.380207 2.937134 5.318561 4.155154 3.786873 37 H 4.559451 4.569075 4.300679 5.512999 5.517436 38 H 3.949047 2.841758 4.896185 4.994366 4.150331 39 H 3.343374 1.079620 6.517730 3.859915 2.142392 40 H 2.146494 3.859172 8.638275 1.078888 3.402966 41 H 3.828962 2.159402 8.837533 3.391557 1.079593 42 H 3.353967 4.695486 7.066798 4.018125 5.210590 43 H 7.544372 8.250336 2.210335 8.890069 9.512600 44 H 5.393438 4.647777 8.085987 5.858489 5.159876 45 H 9.205916 9.448179 2.733118 10.573912 10.793917 46 H 7.340208 6.554565 2.660497 8.578715 7.902878 47 H 11.206787 11.074429 4.640827 12.568419 12.452209 48 H 9.752085 8.752560 4.615230 10.962300 10.065331 21 22 23 24 25 21 C 0.000000 22 C 6.794864 0.000000 23 C 4.761396 8.801251 0.000000 24 C 7.897747 2.531739 9.738486 0.000000 25 C 2.087251 7.657523 5.201910 8.123936 0.000000 26 C 8.912068 3.017553 11.033370 1.399133 9.211145 27 C 8.144817 3.765025 9.693206 1.398743 8.035583 28 C 9.995948 4.397305 12.130002 2.417581 10.092690 29 C 9.315991 4.943854 10.919499 2.418359 9.028013 30 C 10.183255 5.202022 12.082834 2.792499 10.012876 31 C 11.438751 6.605202 13.347834 4.219155 11.126518 32 H 4.767296 4.221140 4.829879 5.677534 5.908267 33 H 3.238136 3.781277 6.088227 4.663600 3.880105 34 H 2.642263 4.407057 5.187302 5.938898 4.126776 35 H 6.316348 4.846946 5.700838 4.826872 6.494385 36 H 5.972326 5.788618 4.296138 6.344579 6.424870 37 H 6.863768 4.692647 5.909355 5.329420 7.510092 38 H 3.744351 5.590722 5.039706 5.600773 3.221232 39 H 4.667694 7.183081 3.362910 7.319393 4.212410 40 H 4.590469 8.503291 2.156441 9.960128 5.817967 41 H 5.634733 9.354096 2.137071 9.741046 5.273034 42 H 1.077113 6.822947 4.896175 8.239804 3.143660 43 H 7.510850 1.076284 9.768631 2.937797 8.441418 44 H 3.128142 8.504655 5.726862 8.733890 1.077067 45 H 8.999129 2.718878 11.276387 2.156665 9.516334 46 H 7.569927 4.027600 8.793614 2.139527 7.358928 47 H 10.826045 5.055032 13.115513 3.397024 10.980459 48 H 9.690903 5.882258 11.071067 3.398115 9.190870 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446643 1.426657 32 H 6.798884 6.118556 8.060095 7.492985 8.367610 33 H 5.703070 5.019553 6.813412 6.250711 7.054005 34 H 6.926597 6.458895 8.164644 7.770904 8.541773 35 H 6.179475 4.576023 7.105032 5.757883 6.928364 36 H 7.654740 6.269189 8.695737 7.498876 8.631323 37 H 6.517814 5.458061 7.591103 6.698847 7.673536 38 H 6.893561 5.307856 7.760140 6.386365 7.542527 39 H 8.694933 6.927755 9.576779 7.998569 9.270914 40 H 11.122740 10.214116 12.353516 11.538798 12.548566 41 H 11.112803 9.389681 12.037528 10.459790 11.744326 42 H 9.189205 8.640708 10.351899 9.866922 10.664745 43 H 2.907823 4.307813 4.240816 5.305467 5.281129 44 H 9.823884 8.506193 10.604139 9.391050 10.408755 45 H 1.080614 3.394026 2.125301 3.863583 3.378793 46 H 3.383169 1.079579 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141610 3.400034 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764338 0.000000 33 H 8.372377 3.318444 0.000000 34 H 9.911847 2.561013 1.772583 0.000000 35 H 8.163812 3.051389 4.246991 4.686942 0.000000 36 H 9.900558 2.502252 4.720190 4.512599 1.770709 37 H 8.970832 2.478028 4.895066 4.821554 1.768281 38 H 8.715559 4.021782 2.545517 3.482429 3.454948 39 H 10.417529 4.279220 4.488034 4.651783 3.449021 40 H 13.901894 4.516218 6.118419 4.701561 6.455062 41 H 12.882403 5.766752 6.551515 6.203973 5.486512 42 H 11.966181 4.685984 3.630048 2.540459 6.708433 43 H 6.613989 5.154434 4.596494 5.166914 5.905077 44 H 11.435208 6.842524 4.767328 5.174757 7.103099 45 H 4.570224 6.834372 5.857791 6.893487 6.666049 46 H 4.584428 5.546683 4.583334 6.002908 3.685555 47 H 2.667837 8.937475 7.673739 8.976902 8.132712 48 H 2.667356 8.015642 6.771125 8.334037 5.953181 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935832 4.793016 0.000000 39 H 3.063022 4.609916 2.380273 0.000000 40 H 4.976338 6.180874 5.966167 4.938723 0.000000 41 H 4.437156 6.202116 4.704958 2.493162 4.286208 42 H 6.206784 6.988931 4.556945 5.337471 4.234660 43 H 6.830250 5.665613 6.565834 8.234527 9.341562 44 H 7.102231 8.264602 3.738046 4.568020 6.585553 45 H 7.990431 6.770967 7.381341 9.192147 11.158485 46 H 5.410944 4.801546 4.454123 5.926710 9.462266 47 H 9.691109 8.522435 8.767298 10.625007 13.251761 48 H 7.718632 7.074533 6.512808 7.983287 11.878983 41 42 43 44 45 41 H 0.000000 42 H 6.127759 0.000000 43 H 10.392976 7.469442 0.000000 44 H 5.467088 4.156406 9.292243 0.000000 45 H 11.550025 9.157057 2.243621 10.206141 0.000000 46 H 8.379789 8.124897 4.776830 7.802197 4.282163 47 H 13.082073 11.137190 4.688184 11.499465 2.448149 48 H 10.403673 10.326739 6.323733 9.446048 4.943905 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901097 0.0620183 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3313742909 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2915588117 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3105. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1457 486. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3105. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1612 988. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000698 -0.000003391 -0.000002061 2 9 0.000000338 -0.000003259 -0.000000940 3 9 0.000000202 0.000000050 -0.000000462 4 8 -0.000000158 0.000001138 0.000000701 5 7 -0.000000423 -0.000001248 0.000003187 6 7 0.000000271 0.000000146 -0.000001473 7 7 -0.000000829 -0.000000476 0.000003555 8 7 -0.000000991 -0.000002385 0.000005331 9 7 -0.000000343 0.000004881 0.000000339 10 6 0.000000110 -0.000000193 -0.000000157 11 6 0.000000381 -0.000000600 -0.000001814 12 6 -0.000000189 -0.000001669 0.000001385 13 6 -0.000000066 -0.000000232 -0.000000194 14 6 0.000000611 0.000000962 -0.000003190 15 6 0.000000387 -0.000000998 -0.000001642 16 6 0.000000137 -0.000001849 -0.000000384 17 6 -0.000000125 0.000001418 0.000000157 18 6 0.000000180 -0.000000819 -0.000001383 19 6 0.000000566 -0.000001657 -0.000000456 20 6 -0.000000075 0.000001539 0.000000017 21 6 -0.000000933 -0.000002974 0.000003570 22 6 0.000000542 -0.000002344 -0.000001531 23 6 -0.000000159 -0.000000003 -0.000000697 24 6 0.000000388 0.000000515 -0.000000871 25 6 -0.000000859 -0.000000436 0.000005406 26 6 0.000000228 -0.000000255 -0.000000909 27 6 0.000000010 0.000002334 -0.000000808 28 6 0.000000074 0.000000860 -0.000000473 29 6 -0.000000283 0.000003412 -0.000000312 30 6 -0.000000117 0.000002812 -0.000000424 31 6 -0.000000352 0.000003647 0.000000146 32 1 0.000000640 -0.000001766 -0.000002437 33 1 -0.000000243 -0.000001626 0.000001690 34 1 0.000000048 -0.000003142 0.000000756 35 1 0.000000415 0.000002195 -0.000002583 36 1 0.000000619 0.000001365 -0.000003149 37 1 0.000000876 0.000000752 -0.000004401 38 1 -0.000000555 0.000001459 0.000001926 39 1 -0.000000288 0.000002618 0.000000496 40 1 0.000000333 -0.000002897 -0.000001027 41 1 -0.000000229 0.000002787 0.000000225 42 1 -0.000000287 -0.000004112 0.000002992 43 1 0.000000590 -0.000003418 -0.000001691 44 1 -0.000001318 0.000000456 0.000006150 45 1 0.000000405 -0.000001598 -0.000001422 46 1 -0.000000044 0.000002832 -0.000000528 47 1 0.000000158 0.000000339 -0.000000688 48 1 -0.000000337 0.000004828 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006150 RMS 0.000001820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000068 Search for a local minimum. Step number 265 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 265 DE= 4.14D-11 DEPred=-2.01D-11 R=-2.06D+00 Trust test=-2.06D+00 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-6.06558816D-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= 1.41320464D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004427 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 -0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 -0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 -0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 -0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 0.00000 0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 -0.00000 0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 0.00000 0.00000 0.00000 0.00000 2.64378 R48 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 -0.00000 0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 0.00000 0.00000 0.00000 0.00000 1.56033 A2 1.86440 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00001 -0.00001 0.00713 D103 0.00222 0.00000 0.00000 -0.00000 -0.00000 0.00222 D104 -3.13415 -0.00000 0.00000 -0.00001 -0.00001 -3.13416 D105 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D106 0.00050 -0.00000 0.00000 0.00000 0.00000 0.00050 D107 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D108 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D109 -0.00167 -0.00000 0.00000 0.00000 0.00000 -0.00166 D110 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D111 3.13478 -0.00000 0.00000 0.00001 0.00001 3.13478 D112 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D113 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D114 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D115 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13902 0.00000 0.00000 0.00000 0.00000 3.13903 D120 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D121 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000294 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.185800D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563776 2.599343 2 9 0 -3.557639 -0.956625 1.729429 3 9 0 -6.923134 -0.957272 -1.513398 4 8 0 -0.782906 0.324094 -1.209764 5 7 0 -2.191446 1.985873 0.816351 6 7 0 1.565467 -1.040962 0.233163 7 7 0 -1.983734 2.729472 -0.291354 8 7 0 -3.807505 3.454268 0.812080 9 7 0 8.668241 0.759149 -1.745501 10 6 0 -1.504158 -0.181152 -0.113052 11 6 0 -0.862871 -1.542495 0.272649 12 6 0 -1.381599 0.814053 1.060324 13 6 0 -2.968663 -0.393861 -0.487144 14 6 0 -0.774668 -2.470206 -0.935778 15 6 0 0.493708 -1.360425 0.886703 16 6 0 -3.929640 -0.773783 0.442630 17 6 0 -3.407239 -0.212301 -1.795935 18 6 0 2.658687 -0.932242 1.061393 19 6 0 -5.260512 -0.969855 0.133251 20 6 0 -4.733916 -0.398494 -2.159669 21 6 0 -3.287265 2.421186 1.450477 22 6 0 2.399401 -1.179313 2.382285 23 6 0 -5.637028 -0.774492 -1.183372 24 6 0 3.956222 -0.572928 0.480101 25 6 0 -2.977926 3.597058 -0.246063 26 6 0 5.120883 -0.526470 1.254040 27 6 0 4.038288 -0.268100 -0.882553 28 6 0 6.333156 -0.183544 0.688095 29 6 0 5.245845 0.075439 -1.460248 30 6 0 6.401981 0.119874 -0.675900 31 6 0 7.652169 0.472712 -1.265718 32 1 0 -1.515927 -1.984390 1.025786 33 1 0 -0.339406 1.116155 1.146258 34 1 0 -1.705981 0.376723 1.999347 35 1 0 -0.102073 -2.047180 -1.677554 36 1 0 -1.756504 -2.606804 -1.385852 37 1 0 -0.393720 -3.443800 -0.632942 38 1 0 -1.027714 1.260005 -1.300212 39 1 0 -2.679614 0.076308 -2.539471 40 1 0 -5.971671 -1.260273 0.890819 41 1 0 -5.066805 -0.256776 -3.176833 42 1 0 -3.654536 1.967354 2.355640 43 1 0 3.074137 -1.158218 3.220541 44 1 0 -3.100064 4.356496 -0.999992 45 1 0 5.085370 -0.764281 2.307563 46 1 0 3.139054 -0.304035 -1.478854 47 1 0 7.227464 -0.151304 1.293107 48 1 0 5.300257 0.309955 -2.513438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433554 0.000000 3 F 8.724414 4.673594 0.000000 4 O 4.518224 4.240076 6.279848 0.000000 5 N 4.941081 3.370236 6.039760 2.975002 0.000000 6 N 2.557699 5.337803 8.666823 3.075755 4.859653 7 N 5.851984 4.488658 6.283561 2.841005 1.350219 8 N 7.008549 4.512199 5.880192 4.799380 2.183541 9 N 9.328326 12.825410 15.687285 9.476310 11.225004 10 C 3.786427 2.865812 5.650542 1.406504 2.456043 11 C 2.829498 3.118850 6.345016 2.384972 3.809213 12 C 3.543180 2.884121 6.361622 2.398289 1.445177 13 C 4.970132 2.361524 4.124132 2.411467 2.822464 14 C 3.954056 4.139950 6.358164 2.807712 4.993381 15 C 1.743189 4.157722 7.805931 2.976999 4.291004 16 C 5.210341 1.351913 3.580603 3.719903 3.282787 17 C 6.197074 3.606222 3.605042 2.741977 3.624108 18 C 2.533413 6.252166 9.921767 4.310579 5.665618 19 C 6.521204 2.334039 2.340068 4.850459 4.315336 20 C 7.351729 4.101246 2.350015 4.127340 4.583236 21 C 5.785856 3.400077 5.780837 4.212658 1.338818 22 C 1.710243 5.996844 10.106201 5.028928 5.791927 23 C 7.462530 3.583496 1.340296 4.976956 4.846704 24 C 3.971304 7.626674 11.067165 5.110736 6.667409 25 C 6.971841 4.997466 6.157331 4.056985 2.084032 26 C 4.692076 8.702170 12.365380 6.453565 7.744261 27 C 4.963277 8.061925 11.001168 4.868436 6.839317 28 C 6.063136 9.975463 13.460106 7.382270 8.797253 29 C 6.277401 9.420219 12.212836 6.039073 8.009117 30 C 6.748278 10.302354 13.394787 7.207587 8.919403 31 C 8.171020 11.690753 14.647377 8.436570 10.174548 32 H 2.788264 2.391653 6.061379 3.296074 4.032763 33 H 3.236363 3.872148 7.397184 2.524854 2.072510 34 H 3.184851 2.297675 6.429432 3.339645 2.055364 35 H 4.387103 4.973709 6.909538 2.511036 5.181752 36 H 4.820567 3.958807 5.425061 3.093390 5.111903 37 H 3.909437 4.666607 7.042107 3.831607 5.900306 38 H 5.131309 4.526886 6.302201 0.971618 2.522101 39 H 6.390607 4.478994 4.486488 2.329597 3.891823 40 H 6.939268 2.573523 2.603334 5.817728 4.983284 41 H 8.299053 5.180616 2.589144 4.749586 5.407650 42 H 5.648266 2.991853 5.848642 4.864018 2.123768 43 H 2.442404 6.800332 11.063271 6.058187 6.587245 44 H 7.925006 5.990691 6.566246 4.655480 3.121625 45 H 4.420936 8.664459 12.603220 6.927684 7.920803 46 H 4.892847 7.454170 10.083428 3.981045 6.239060 47 H 6.759888 10.823926 14.448719 8.405736 9.670092 48 H 7.098054 9.902952 12.329526 6.221304 8.367903 6 7 8 9 10 6 N 0.000000 7 N 5.204625 0.000000 8 N 7.029300 2.251452 0.000000 9 N 7.589789 10.929835 13.017262 0.000000 10 C 3.206515 2.955252 4.401994 10.345374 0.000000 11 C 2.479903 4.452430 5.824903 10.010623 1.553470 12 C 3.579172 2.420419 3.594076 10.434315 1.543459 13 C 4.636369 3.280797 4.147256 11.761395 1.526422 14 C 2.980838 5.377153 6.881315 10.012637 2.539450 15 C 1.295314 4.924713 6.456568 8.845568 2.526197 16 C 5.505585 4.074074 4.245918 12.878058 2.557920 17 C 5.434310 3.597799 4.517265 12.114597 2.540626 18 C 1.375832 6.065488 7.817625 6.845012 4.390073 19 C 6.827081 4.960099 4.705837 14.160838 3.846156 20 C 6.769094 4.564896 4.953110 13.458435 3.829780 21 C 6.084186 2.197318 1.321158 12.486422 3.520831 22 C 2.309397 6.452815 7.903246 7.752071 4.739284 23 C 7.345306 5.140040 5.021094 14.398221 4.310249 24 C 2.448621 6.839888 8.752370 5.378741 5.506458 25 C 6.510246 1.320293 1.352131 12.080366 4.057653 26 C 3.734685 7.966491 9.785587 4.820146 6.773430 27 C 2.820812 6.752756 8.847840 4.820412 5.596285 28 C 4.865490 8.866547 10.774139 3.501954 7.878156 29 C 4.202282 7.789546 9.926888 3.501660 6.887911 30 C 5.056264 8.790797 10.842780 2.586243 7.931863 31 C 6.448705 9.944495 12.022107 1.159586 9.251730 32 H 3.318629 4.916726 5.905590 10.905242 2.132782 33 H 3.019178 2.715388 4.195969 9.467176 2.150701 34 H 3.978895 3.295434 3.911175 11.036059 2.194125 35 H 2.728370 5.317763 7.084803 9.208610 2.809906 36 H 4.013547 5.452101 6.765656 10.960579 2.750906 37 H 3.219035 6.383895 7.831051 10.050955 3.485432 38 H 3.790814 2.022648 4.123567 9.719088 1.926988 39 H 5.191966 3.546486 4.890363 11.396072 2.708411 40 H 7.568954 5.763613 5.188131 15.011838 4.704352 41 H 7.498670 5.171943 5.591878 13.846743 4.699460 42 H 6.387746 3.221642 2.148695 13.043387 3.915947 43 H 3.348770 7.282143 8.627439 7.722167 5.747025 44 H 7.240193 2.096561 2.144317 12.328409 4.891199 45 H 4.095046 8.302585 9.955695 5.620064 7.044239 46 H 2.439311 6.070855 8.223618 5.636787 4.841481 47 H 5.828652 9.780366 11.619040 3.483949 8.844174 48 H 4.828814 7.990510 10.192993 3.483507 7.232088 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524379 0.000000 14 C 1.526015 3.890905 3.053866 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166210 3.065172 1.390071 3.838191 4.484123 17 C 3.538681 3.648950 1.392209 3.573295 4.871563 18 C 3.660041 4.401529 5.861305 4.259337 2.213818 19 C 4.436958 4.368954 2.443201 4.849400 5.816467 20 C 4.712738 4.803817 2.431764 4.633092 6.126480 21 C 4.793300 2.523224 3.432255 5.994420 5.377191 22 C 3.901908 4.474041 6.137318 4.769765 2.429245 23 C 5.049990 5.066194 2.783843 5.155511 6.497265 24 C 4.920036 5.545512 6.994403 5.290151 3.574140 25 C 5.581893 3.464105 3.998205 6.491668 6.157276 26 C 6.148231 6.642047 8.275872 6.582623 4.716053 27 C 5.194221 5.858413 7.019226 5.293076 4.109439 28 C 7.334995 7.787888 9.378127 7.641135 5.960172 29 C 6.552637 7.128944 8.285247 6.557587 5.491146 30 C 7.512742 8.005028 9.386614 7.634156 6.288140 31 C 8.884455 9.334664 10.684531 8.932033 7.696549 32 H 1.090399 2.801878 2.632334 2.152491 2.108865 33 H 2.847038 1.088493 3.444001 4.169690 2.625814 34 H 2.715827 1.085470 2.893234 4.193722 3.015674 35 H 2.153326 4.161708 3.516800 1.086999 2.720662 36 H 2.163783 4.222155 2.678455 1.088682 3.432408 37 H 2.157581 4.687469 3.994210 1.088447 2.727142 38 H 3.217930 2.428217 2.676497 3.756504 3.736841 39 H 3.718749 3.897132 2.125242 3.561655 4.885985 40 H 5.153797 5.039874 3.415774 5.639968 6.466157 41 H 5.587939 5.716723 3.414003 5.323912 6.974932 42 H 4.944824 2.859054 3.758614 6.230491 5.517229 43 H 4.933333 5.330101 7.130681 5.814602 3.485154 44 H 6.436050 4.443752 4.779767 7.212174 7.011277 45 H 6.334672 6.772624 8.533174 6.911547 4.843304 46 H 4.540589 5.304135 6.188357 4.506045 3.702658 47 H 8.272259 8.666145 10.353219 8.624347 6.853511 48 H 7.012702 7.594279 8.542614 6.864620 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619216 6.743745 0.000000 19 C 1.380356 2.780336 7.973492 0.000000 20 C 2.749484 1.388180 8.081504 2.420999 0.000000 21 C 3.411191 4.181966 6.837485 4.138593 4.803806 22 C 6.632003 7.218705 1.368586 7.986006 8.492540 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888509 7.715630 1.466494 9.231796 9.083904 25 C 4.525959 4.134929 7.348157 5.119646 4.765483 26 C 9.090187 9.062555 2.502833 10.451130 10.430093 27 C 8.093189 7.501550 2.474533 9.380406 8.865641 28 C 10.282685 10.052190 3.768504 11.633542 11.429613 29 C 9.409126 8.664372 3.750664 10.677800 10.015460 30 C 10.430346 9.878543 4.258801 11.741209 11.246265 31 C 11.773296 11.093281 5.685438 13.068108 12.448826 32 H 2.762544 3.831380 4.305309 3.980932 4.797671 33 H 4.117856 4.453414 3.632037 5.440120 5.703949 34 H 2.948167 4.200642 4.652254 4.234416 5.202573 35 H 4.557081 3.782184 4.045579 5.572176 4.940098 36 H 3.380212 2.937131 5.318560 4.155159 3.786873 37 H 4.559449 4.569073 4.300684 5.512996 5.517435 38 H 3.949047 2.841754 4.896190 4.994365 4.150328 39 H 3.343374 1.079620 6.517734 3.859914 2.142392 40 H 2.146495 3.859172 8.638275 1.078888 3.402966 41 H 3.828963 2.159402 8.837536 3.391557 1.079594 42 H 3.353971 4.695491 7.066790 4.018130 5.210596 43 H 7.544367 8.250335 2.210335 8.890063 9.512599 44 H 5.393433 4.647773 8.085992 5.858481 5.159870 45 H 9.205893 9.448163 2.733119 10.573892 10.793903 46 H 7.340245 6.554609 2.660499 8.578747 7.902916 47 H 11.206773 11.074421 4.640828 12.568407 12.452204 48 H 9.752118 8.752602 4.615231 10.962332 10.065370 21 22 23 24 25 21 C 0.000000 22 C 6.794852 0.000000 23 C 4.761397 8.801249 0.000000 24 C 7.897750 2.531738 9.738492 0.000000 25 C 2.087250 7.657517 5.201906 8.123947 0.000000 26 C 8.912026 3.017550 11.033365 1.399133 9.211107 27 C 8.144876 3.765027 9.693228 1.398743 8.035660 28 C 9.995916 4.397302 12.130001 2.417581 10.092664 29 C 9.316051 4.943855 10.919522 2.418359 9.028093 30 C 10.183271 5.202022 12.082846 2.792499 10.012903 31 C 11.438771 6.605202 13.347849 4.219155 11.126552 32 H 4.767294 4.221141 4.829876 5.677536 5.908266 33 H 3.238136 3.781270 6.088228 4.663603 3.880106 34 H 2.642261 4.407045 5.187304 5.938896 4.126774 35 H 6.316353 4.846943 5.700849 4.826868 6.494392 36 H 5.972325 5.788621 4.296142 6.344578 6.424865 37 H 6.863767 4.692656 5.909353 5.329425 7.510092 38 H 3.744356 5.590722 5.039704 5.600784 3.221238 39 H 4.667696 7.183082 3.362910 7.319402 4.212410 40 H 4.590468 8.503286 2.156440 9.960131 5.817961 41 H 5.634735 9.354095 2.137071 9.741054 5.273032 42 H 1.077113 6.822930 4.896182 8.239801 3.143659 43 H 7.510838 1.076284 9.768628 2.937796 8.441413 44 H 3.128142 8.504651 5.726854 8.733904 1.077067 45 H 8.999045 2.718873 11.276372 2.156666 9.516251 46 H 7.570031 4.027604 8.793648 2.139527 7.359058 47 H 10.825987 5.055028 13.115505 3.397024 10.980403 48 H 9.690998 5.882260 11.071102 3.398115 9.190993 26 27 28 29 30 26 C 0.000000 27 C 2.409107 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446643 1.426657 32 H 6.798888 6.118555 8.060099 7.492985 8.367612 33 H 5.703033 5.019606 6.813385 6.250759 7.054015 34 H 6.926565 6.458929 8.164619 7.770936 8.541777 35 H 6.179487 4.575996 7.105041 5.757860 6.928358 36 H 7.654754 6.269168 8.695749 7.498857 8.631320 37 H 6.517849 5.458029 7.591131 6.698819 7.673537 38 H 6.893543 5.307911 7.760129 6.386419 7.542548 39 H 8.694930 6.927785 9.576781 7.998601 9.270931 40 H 11.122731 10.214135 12.353511 11.538818 12.548573 41 H 11.112801 9.389706 12.037531 10.459817 11.744343 42 H 9.189160 8.640758 10.351863 9.866972 10.664753 43 H 2.907817 4.307816 4.240811 5.305470 5.281128 44 H 9.823847 8.506277 10.604115 9.391138 10.408788 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141610 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764340 0.000000 33 H 8.372390 3.318448 0.000000 34 H 9.911853 2.561015 1.772582 0.000000 35 H 8.163806 3.051389 4.246990 4.686942 0.000000 36 H 9.900554 2.502254 4.720187 4.512600 1.770709 37 H 8.970831 2.478024 4.895068 4.821552 1.768282 38 H 8.715583 4.021781 2.545520 3.482430 3.454949 39 H 10.417549 4.279218 4.488035 4.651783 3.449032 40 H 13.901903 4.516218 6.118421 4.701564 6.455072 41 H 12.882423 5.766749 6.551515 6.203974 5.486525 42 H 11.966193 4.685983 3.630046 2.540456 6.708437 43 H 6.613987 5.154435 4.596488 5.166903 5.905074 44 H 11.435248 6.842522 4.767329 5.174756 7.103106 45 H 4.570223 6.834379 5.857719 6.893427 6.666074 46 H 4.584427 5.546680 4.583430 6.002972 3.685504 47 H 2.667837 8.937480 7.673692 8.976861 8.132729 48 H 2.667356 8.015640 6.771198 8.334089 5.953146 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935820 4.793014 0.000000 39 H 3.063015 4.609916 2.380269 0.000000 40 H 4.976345 6.180872 5.966166 4.938722 0.000000 41 H 4.437154 6.202115 4.704954 2.493162 4.286208 42 H 6.206787 6.988929 4.556950 5.337476 4.234665 43 H 6.830252 5.665620 6.565835 8.234528 9.341556 44 H 7.102224 8.264602 3.738051 4.568018 6.585544 45 H 7.990460 6.771028 7.381299 9.192133 11.158465 46 H 5.410904 4.801477 4.454221 5.926758 9.462296 47 H 9.691129 8.522479 8.767272 10.625002 13.251748 48 H 7.718601 7.074483 6.512889 7.983333 11.879013 41 42 43 44 45 41 H 0.000000 42 H 6.127766 0.000000 43 H 10.392975 7.469424 0.000000 44 H 5.467082 4.156406 9.292240 0.000000 45 H 11.550014 9.156970 2.243608 10.206058 0.000000 46 H 8.379826 8.124987 4.776836 7.802336 4.282164 47 H 13.082070 11.137128 4.688177 11.499409 2.448148 48 H 10.403713 10.326820 6.323737 9.446184 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901104 0.0620181 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3308574562 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2910419819 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3570 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 758. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3633 238. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000593 -0.000003117 -0.000001973 2 9 0.000000459 -0.000003379 -0.000000708 3 9 0.000000015 0.000000042 -0.000000600 4 8 -0.000000296 0.000001635 0.000000562 5 7 -0.000000614 -0.000002204 0.000002743 6 7 0.000000305 0.000000106 -0.000001312 7 7 -0.000000827 0.000000127 0.000004349 8 7 -0.000000876 -0.000001939 0.000004790 9 7 -0.000000451 0.000004665 0.000000410 10 6 -0.000000086 -0.000000376 0.000000211 11 6 0.000000488 -0.000000627 -0.000001879 12 6 -0.000000139 -0.000001957 0.000001289 13 6 0.000000151 -0.000000167 -0.000000064 14 6 0.000000568 0.000001079 -0.000002984 15 6 0.000000488 -0.000001098 -0.000001808 16 6 0.000000327 -0.000001565 -0.000000727 17 6 -0.000000128 0.000001420 0.000000144 18 6 0.000000488 -0.000000507 -0.000001304 19 6 -0.000000060 -0.000001694 -0.000000942 20 6 -0.000000138 0.000001514 0.000000024 21 6 -0.000000221 -0.000002762 0.000003727 22 6 0.000000492 -0.000002659 -0.000001775 23 6 0.000000343 -0.000000056 -0.000000091 24 6 -0.000000043 0.000000435 -0.000001098 25 6 -0.000001291 -0.000000612 0.000004953 26 6 0.000000241 -0.000000193 -0.000001140 27 6 -0.000000070 0.000002293 -0.000000353 28 6 0.000000099 0.000000887 -0.000000891 29 6 -0.000000063 0.000003438 -0.000000145 30 6 -0.000000120 0.000002602 -0.000000125 31 6 -0.000000207 0.000004053 0.000000025 32 1 0.000000612 -0.000001840 -0.000002314 33 1 -0.000000242 -0.000001632 0.000001604 34 1 0.000000037 -0.000003163 0.000000814 35 1 0.000000393 0.000002201 -0.000002588 36 1 0.000000558 0.000001315 -0.000003220 37 1 0.000000911 0.000000696 -0.000004438 38 1 -0.000000442 0.000001406 0.000001874 39 1 -0.000000260 0.000002611 0.000000444 40 1 0.000000488 -0.000002874 -0.000001009 41 1 -0.000000244 0.000002787 0.000000251 42 1 -0.000000471 -0.000004250 0.000003162 43 1 0.000000582 -0.000003428 -0.000001674 44 1 -0.000001386 0.000000435 0.000006266 45 1 0.000000381 -0.000001679 -0.000001247 46 1 -0.000000102 0.000002873 -0.000000575 47 1 0.000000099 0.000000301 -0.000000733 48 1 -0.000000340 0.000004857 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006266 RMS 0.000001821 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 0.000000071 Search for a local minimum. Step number 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 266 DE= -1.91D-11 DEPred=-2.19D-11 R= 8.74D-01 Trust test= 8.74D-01 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-6.64301985D-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: 0.48679 0.51321 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002272 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 -0.00000 0.00000 3.29415 R2 3.23189 -0.00000 0.00000 -0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 -0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 -0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 -0.00000 0.00000 2.65791 R6 1.83609 -0.00000 -0.00000 0.00000 -0.00000 1.83609 R7 2.55154 0.00000 0.00000 -0.00000 0.00000 2.55154 R8 2.73099 0.00000 0.00000 -0.00000 0.00000 2.73099 R9 2.53000 -0.00000 -0.00000 0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 -0.00000 0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 -0.00000 0.00000 -0.00000 2.59995 R12 2.49499 -0.00000 -0.00000 0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 -0.00000 -0.00000 0.00000 -0.00000 2.55516 R15 2.19130 -0.00000 -0.00000 0.00000 -0.00000 2.19130 R16 2.93563 0.00000 -0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 -0.00000 0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 -0.00000 0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 -0.00000 0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 -0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 0.00000 -0.00000 0.00000 2.06056 R22 2.05695 -0.00000 -0.00000 0.00000 -0.00000 2.05695 R23 2.05124 0.00000 0.00000 -0.00000 0.00000 2.05124 R24 2.62685 -0.00000 -0.00000 0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 -0.00000 0.00000 2.63089 R26 2.05413 -0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 0.00000 0.00000 -0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 -0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 -0.00000 0.00000 2.60849 R30 2.62328 0.00000 -0.00000 0.00000 -0.00000 2.62328 R31 2.04019 0.00000 0.00000 -0.00000 0.00000 2.04019 R32 2.58625 -0.00000 -0.00000 0.00000 -0.00000 2.58625 R33 2.77127 -0.00000 -0.00000 0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 -0.00000 0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 -0.00000 0.00000 -0.00000 2.03880 R36 2.61175 -0.00000 0.00000 -0.00000 0.00000 2.61175 R37 2.04014 -0.00000 -0.00000 0.00000 -0.00000 2.04014 R38 2.03545 0.00000 0.00000 -0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 -0.00000 -0.00000 0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 -0.00000 0.00000 -0.00000 2.64324 R42 2.03536 -0.00000 -0.00000 0.00000 -0.00000 2.03536 R43 2.60994 0.00000 0.00000 -0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 -0.00000 0.00000 2.04206 R45 2.61161 0.00000 0.00000 -0.00000 0.00000 2.61161 R46 2.04011 0.00000 0.00000 -0.00000 0.00000 2.04011 R47 2.64378 -0.00000 -0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 -0.00000 -0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 -0.00000 -0.00000 -0.00000 -0.00000 2.64145 R50 2.04158 0.00000 0.00000 -0.00000 0.00000 2.04158 R51 2.69599 0.00000 0.00000 -0.00000 0.00000 2.69599 A1 1.56033 -0.00000 -0.00000 0.00000 -0.00000 1.56033 A2 1.86440 0.00000 0.00000 -0.00000 0.00000 1.86440 A3 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A4 1.91285 -0.00000 -0.00000 -0.00000 -0.00000 1.91285 A5 2.26836 0.00000 0.00000 -0.00000 0.00000 2.26836 A6 1.95327 0.00000 0.00000 -0.00000 0.00000 1.95327 A7 1.79047 0.00000 0.00000 0.00000 0.00000 1.79047 A8 1.79172 0.00000 0.00000 0.00000 0.00000 1.79172 A9 1.87203 0.00000 0.00000 -0.00000 0.00000 1.87203 A10 1.89699 -0.00000 -0.00000 0.00000 -0.00000 1.89699 A11 1.92939 0.00000 -0.00000 0.00000 -0.00000 1.92939 A12 1.92145 0.00000 -0.00000 -0.00000 -0.00000 1.92145 A13 1.91219 -0.00000 0.00000 -0.00000 0.00000 1.91219 A14 1.93088 -0.00000 -0.00000 0.00000 -0.00000 1.93088 A15 1.93906 -0.00000 -0.00000 -0.00000 -0.00000 1.93906 A16 1.94826 0.00000 -0.00000 -0.00000 -0.00000 1.94826 A17 1.85396 0.00000 0.00000 0.00000 0.00000 1.85396 A18 1.92373 0.00000 0.00000 -0.00000 0.00000 1.92373 A19 1.91261 0.00000 -0.00000 0.00000 -0.00000 1.91261 A20 1.88394 -0.00000 -0.00000 0.00000 -0.00000 1.88394 A21 1.92835 -0.00000 -0.00000 0.00000 -0.00000 1.92835 A22 1.90162 0.00000 -0.00000 -0.00000 -0.00000 1.90162 A23 1.88101 0.00000 0.00000 -0.00000 0.00000 1.88101 A24 1.89125 0.00000 -0.00000 0.00000 -0.00000 1.89125 A25 1.95427 0.00000 0.00000 -0.00000 0.00000 1.95427 A26 1.90673 -0.00000 0.00000 -0.00000 0.00000 1.90673 A27 2.13819 -0.00000 -0.00000 0.00000 -0.00000 2.13819 A28 2.11118 0.00000 0.00000 0.00000 0.00000 2.11118 A29 2.03382 -0.00000 -0.00000 -0.00000 -0.00000 2.03382 A30 1.91725 -0.00000 -0.00000 0.00000 -0.00000 1.91725 A31 1.93000 0.00000 0.00000 -0.00000 0.00000 1.93000 A32 1.92164 0.00000 0.00000 -0.00000 0.00000 1.92164 A33 1.90154 -0.00000 -0.00000 0.00000 -0.00000 1.90154 A34 1.89801 -0.00000 -0.00000 0.00000 -0.00000 1.89801 A35 1.89487 -0.00000 -0.00000 0.00000 -0.00000 1.89487 A36 1.98688 0.00000 0.00000 -0.00000 0.00000 1.98688 A37 2.11701 -0.00000 -0.00000 0.00000 0.00000 2.11701 A38 2.17928 0.00000 0.00000 -0.00000 -0.00000 2.17928 A39 2.07532 -0.00000 -0.00000 -0.00000 -0.00000 2.07532 A40 2.04815 -0.00000 -0.00000 0.00000 -0.00000 2.04815 A41 2.15969 0.00000 0.00000 0.00000 0.00000 2.15969 A42 2.12927 -0.00000 -0.00000 0.00000 -0.00000 2.12927 A43 2.06007 0.00000 0.00000 -0.00000 0.00000 2.06007 A44 2.09382 0.00000 0.00000 -0.00000 0.00000 2.09382 A45 2.00006 -0.00000 0.00000 0.00000 0.00000 2.00006 A46 2.07577 -0.00000 -0.00000 0.00000 -0.00000 2.07577 A47 2.20735 0.00000 0.00000 -0.00000 0.00000 2.20735 A48 2.04396 -0.00000 -0.00000 0.00000 -0.00000 2.04396 A49 2.11342 -0.00000 -0.00000 0.00000 -0.00000 2.11342 A50 2.12580 0.00000 0.00000 -0.00000 0.00000 2.12580 A51 2.06677 0.00000 0.00000 -0.00000 0.00000 2.06677 A52 2.12228 0.00000 0.00000 -0.00000 0.00000 2.12228 A53 2.09413 -0.00000 -0.00000 0.00000 -0.00000 2.09413 A54 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A55 2.14138 0.00000 0.00000 -0.00000 0.00000 2.14138 A56 2.21589 -0.00000 -0.00000 0.00000 -0.00000 2.21589 A57 1.92422 0.00000 -0.00000 -0.00000 -0.00000 1.92422 A58 2.10740 -0.00000 0.00000 0.00000 0.00000 2.10740 A59 2.25156 -0.00000 -0.00000 0.00000 -0.00000 2.25156 A60 2.06724 0.00000 0.00000 -0.00000 0.00000 2.06724 A61 2.08310 -0.00000 -0.00000 0.00000 -0.00000 2.08310 A62 2.13285 0.00000 0.00000 -0.00000 0.00000 2.13285 A63 2.12396 0.00000 0.00000 0.00000 0.00000 2.12396 A64 2.08457 0.00000 -0.00000 -0.00000 -0.00000 2.08456 A65 2.07466 -0.00000 0.00000 0.00000 0.00000 2.07466 A66 2.00363 -0.00000 -0.00000 -0.00000 -0.00000 2.00363 A67 2.12317 0.00000 0.00000 -0.00000 0.00000 2.12317 A68 2.15637 0.00000 -0.00000 0.00000 -0.00000 2.15637 A69 2.10857 0.00000 -0.00000 -0.00000 -0.00000 2.10857 A70 2.09974 -0.00000 -0.00000 -0.00000 -0.00000 2.09974 A71 2.07486 -0.00000 0.00000 0.00000 0.00000 2.07486 A72 2.10908 0.00000 -0.00000 -0.00000 -0.00000 2.10908 A73 2.07370 0.00000 -0.00000 -0.00000 -0.00000 2.07370 A74 2.10040 -0.00000 0.00000 0.00000 0.00000 2.10040 A75 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A76 2.09970 -0.00000 -0.00000 -0.00000 -0.00000 2.09970 A77 2.09308 -0.00000 -0.00000 0.00000 -0.00000 2.09308 A78 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A79 2.10072 -0.00000 -0.00000 -0.00000 -0.00000 2.10072 A80 2.09262 -0.00000 -0.00000 0.00000 -0.00000 2.09262 A81 2.09381 -0.00000 -0.00000 0.00000 -0.00000 2.09381 A82 2.09419 0.00000 0.00000 -0.00000 0.00000 2.09419 A83 2.09518 0.00000 0.00000 -0.00000 0.00000 2.09518 A84 3.14188 -0.00000 -0.00000 0.00000 -0.00000 3.14188 A85 3.14202 0.00000 0.00000 -0.00000 0.00000 3.14202 D1 0.00568 -0.00000 -0.00000 0.00000 -0.00000 0.00568 D2 -3.13061 -0.00000 -0.00000 0.00000 -0.00000 -3.13061 D3 -0.00498 0.00000 0.00000 -0.00000 0.00000 -0.00497 D4 3.13808 0.00000 -0.00000 -0.00000 -0.00000 3.13808 D5 -2.89022 -0.00000 0.00000 -0.00000 0.00000 -2.89022 D6 -0.81325 0.00000 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-3.14101 D115 3.13999 -0.00000 -0.00000 -0.00000 -0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13903 -0.00000 -0.00000 0.00000 -0.00000 3.13903 D120 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 -0.00000 0.00000 0.00057 D122 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 -0.00000 0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.783737D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747129 -1.563772 2.599351 2 9 0 -3.557640 -0.956619 1.729432 3 9 0 -6.923131 -0.957276 -1.513399 4 8 0 -0.782904 0.324088 -1.209763 5 7 0 -2.191444 1.985875 0.816342 6 7 0 1.565466 -1.040962 0.233169 7 7 0 -1.983728 2.729471 -0.291363 8 7 0 -3.807502 3.454272 0.812061 9 7 0 8.668233 0.759160 -1.745506 10 6 0 -1.504158 -0.181154 -0.113050 11 6 0 -0.862871 -1.542496 0.272657 12 6 0 -1.381599 0.814055 1.060322 13 6 0 -2.968662 -0.393864 -0.487143 14 6 0 -0.774669 -2.470213 -0.935765 15 6 0 0.493708 -1.360424 0.886710 16 6 0 -3.929640 -0.773781 0.442631 17 6 0 -3.407235 -0.212309 -1.795936 18 6 0 2.658687 -0.932242 1.061398 19 6 0 -5.260512 -0.969854 0.133251 20 6 0 -4.733913 -0.398503 -2.159670 21 6 0 -3.287264 2.421192 1.450464 22 6 0 2.399402 -1.179312 2.382290 23 6 0 -5.637026 -0.774496 -1.183372 24 6 0 3.956221 -0.572928 0.480104 25 6 0 -2.977919 3.597058 -0.246079 26 6 0 5.120890 -0.526510 1.254031 27 6 0 4.038276 -0.268057 -0.882542 28 6 0 6.333162 -0.183582 0.688085 29 6 0 5.245831 0.075485 -1.460238 30 6 0 6.401976 0.119880 -0.675901 31 6 0 7.652162 0.472722 -1.265721 32 1 0 -1.515927 -1.984387 1.025797 33 1 0 -0.339406 1.116156 1.146256 34 1 0 -1.705983 0.376729 1.999346 35 1 0 -0.102077 -2.047189 -1.677545 36 1 0 -1.756506 -2.606815 -1.385836 37 1 0 -0.393719 -3.443805 -0.632926 38 1 0 -1.027709 1.260000 -1.300213 39 1 0 -2.679610 0.076296 -2.539472 40 1 0 -5.971672 -1.260268 0.890820 41 1 0 -5.066800 -0.256788 -3.176835 42 1 0 -3.654539 1.967363 2.355627 43 1 0 3.074139 -1.158214 3.220546 44 1 0 -3.100053 4.356493 -1.000012 45 1 0 5.085386 -0.764359 2.307546 46 1 0 3.139035 -0.303961 -1.478834 47 1 0 7.227477 -0.151373 1.293088 48 1 0 5.300234 0.310034 -2.513421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433558 0.000000 3 F 8.724417 4.673594 0.000000 4 O 4.518225 4.240075 6.279848 0.000000 5 N 4.941085 3.370237 6.039759 2.975000 0.000000 6 N 2.557699 5.337803 8.666821 3.075753 4.859651 7 N 5.851986 4.488660 6.283564 2.841004 1.350219 8 N 7.008554 4.512201 5.880194 4.799377 2.183541 9 N 9.328326 12.825407 15.687277 9.476301 11.224993 10 C 3.786429 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118850 6.345016 2.384973 3.809212 12 C 3.543184 2.884120 6.361622 2.398289 1.445177 13 C 4.970134 2.361524 4.124132 2.411467 2.822463 14 C 3.954055 4.139948 6.358162 2.807714 4.993380 15 C 1.743189 4.157723 7.805931 2.976998 4.291004 16 C 5.210344 1.351913 3.580603 3.719902 3.282786 17 C 6.197075 3.606222 3.605042 2.741977 3.624108 18 C 2.533413 6.252167 9.921767 4.310578 5.665619 19 C 6.521207 2.334039 2.340068 4.850459 4.315336 20 C 7.351731 4.101246 2.350015 4.127340 4.583236 21 C 5.785862 3.400079 5.780836 4.212657 1.338818 22 C 1.710243 5.996847 10.106202 5.028929 5.791932 23 C 7.462532 3.583495 1.340296 4.976956 4.846704 24 C 3.971303 7.626674 11.067162 5.110732 6.667407 25 C 6.971845 4.997469 6.157333 4.056983 2.084033 26 C 4.692077 8.702178 12.365382 6.453571 7.744281 27 C 4.963275 8.061915 11.001157 4.868417 6.839286 28 C 6.063137 9.975468 13.460106 7.382272 8.797267 29 C 6.277400 9.420209 12.212824 6.039055 8.009087 30 C 6.748278 10.302351 13.394781 7.207580 8.919395 31 C 8.171020 11.690750 14.647369 8.436561 10.174537 32 H 2.788264 2.391652 6.061380 3.296075 4.032762 33 H 3.236365 3.872147 7.397184 2.524854 2.072510 34 H 3.184856 2.297674 6.429432 3.339645 2.055364 35 H 4.387104 4.973706 6.909532 2.511035 5.181750 36 H 4.820565 3.958804 5.425059 3.093395 5.111904 37 H 3.909433 4.666607 7.042108 3.831608 5.900306 38 H 5.131310 4.526886 6.302203 0.971618 2.522098 39 H 6.390607 4.478994 4.486488 2.329597 3.891823 40 H 6.939271 2.573523 2.603335 5.817727 4.983283 41 H 8.299054 5.180616 2.589144 4.749585 5.407649 42 H 5.648274 2.991853 5.848639 4.864016 2.123768 43 H 2.442404 6.800335 11.063274 6.058187 6.587249 44 H 7.925009 5.990694 6.566250 4.655478 3.121625 45 H 4.420937 8.664473 12.603227 6.927698 7.920842 46 H 4.892845 7.454152 10.083412 3.981010 6.239005 47 H 6.759890 10.823936 14.448722 8.405744 9.670119 48 H 7.098053 9.902937 12.329509 6.221277 8.367856 6 7 8 9 10 6 N 0.000000 7 N 5.204621 0.000000 8 N 7.029298 2.251451 0.000000 9 N 7.589788 10.929818 13.017247 0.000000 10 C 3.206514 2.955253 4.401993 10.345368 0.000000 11 C 2.479903 4.452430 5.824903 10.010621 1.553470 12 C 3.579171 2.420420 3.594076 10.434309 1.543458 13 C 4.636368 3.280799 4.147256 11.761388 1.526422 14 C 2.980839 5.377154 6.881315 10.012638 2.539450 15 C 1.295314 4.924712 6.456569 8.845567 2.526196 16 C 5.505584 4.074076 4.245919 12.878053 2.557919 17 C 5.434307 3.597802 4.517265 12.114587 2.540626 18 C 1.375832 6.065486 7.817626 6.845012 4.390073 19 C 6.827080 4.960103 4.705838 14.160832 3.846155 20 C 6.769092 4.564899 4.953110 13.458425 3.829779 21 C 6.084185 2.197318 1.321159 12.486412 3.520831 22 C 2.309396 6.452816 7.903251 7.752071 4.739285 23 C 7.345304 5.140044 5.021095 14.398213 4.310249 24 C 2.448620 6.839882 8.752367 5.378741 5.506456 25 C 6.510242 1.320293 1.352130 12.080348 4.057653 26 C 3.734683 7.966508 9.785609 4.820146 6.773436 27 C 2.820812 6.752718 8.847804 4.820413 5.596271 28 C 4.865488 8.866558 10.774155 3.501953 7.878160 29 C 4.202281 7.789508 9.926851 3.501660 6.887897 30 C 5.056262 8.790783 10.842769 2.586243 7.931858 31 C 6.448704 9.944479 12.022093 1.159586 9.251724 32 H 3.318629 4.916727 5.905591 10.905241 2.132782 33 H 3.019177 2.715387 4.195969 9.467169 2.150700 34 H 3.978896 3.295434 3.911176 11.036056 2.194125 35 H 2.728373 5.317761 7.084799 9.208612 2.809904 36 H 4.013549 5.452105 6.765657 10.960581 2.750908 37 H 3.219034 6.383895 7.831051 10.050955 3.485432 38 H 3.790811 2.022646 4.123564 9.719075 1.926988 39 H 5.191963 3.546488 4.890362 11.396061 2.708411 40 H 7.568953 5.763616 5.188133 15.011832 4.704352 41 H 7.498668 5.171946 5.591878 13.846732 4.699460 42 H 6.387747 3.221642 2.148695 13.043380 3.915947 43 H 3.348770 7.282143 8.627445 7.722167 5.747026 44 H 7.240189 2.096561 2.144317 12.328387 4.891199 45 H 4.095044 8.302623 9.955741 5.620064 7.044253 46 H 2.439312 6.070790 8.223557 5.636787 4.841455 47 H 5.828650 9.780391 11.619072 3.483948 8.844182 48 H 4.828813 7.990452 10.192935 3.483507 7.232067 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053865 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166210 3.065172 1.390071 3.838189 4.484123 17 C 3.538681 3.648950 1.392209 3.573293 4.871562 18 C 3.660040 4.401530 5.861304 4.259337 2.213818 19 C 4.436958 4.368954 2.443201 4.849398 5.816468 20 C 4.712737 4.803816 2.431764 4.633091 6.126479 21 C 4.793301 2.523224 3.432254 5.994419 5.377192 22 C 3.901908 4.474045 6.137319 4.769764 2.429245 23 C 5.049990 5.066194 2.783843 5.155509 6.497265 24 C 4.920035 5.545511 6.994400 5.290151 3.574140 25 C 5.581893 3.464106 3.998206 6.491667 6.157275 26 C 6.148229 6.642063 8.275877 6.582614 4.716053 27 C 5.194220 5.858390 7.019213 5.293087 4.109438 28 C 7.334993 7.787900 9.378129 7.641128 5.960171 29 C 6.552635 7.128923 8.285234 6.557597 5.491145 30 C 7.512740 8.005023 9.386608 7.634157 6.288139 31 C 8.884453 9.334657 10.684524 8.932034 7.696548 32 H 1.090399 2.801877 2.632335 2.152491 2.108865 33 H 2.847038 1.088493 3.444001 4.169690 2.625813 34 H 2.715828 1.085470 2.893234 4.193722 3.015676 35 H 2.153325 4.161707 3.516795 1.086999 2.720664 36 H 2.163783 4.222155 2.678455 1.088682 3.432408 37 H 2.157582 4.687469 3.994211 1.088447 2.727140 38 H 3.217930 2.428216 2.676498 3.756506 3.736839 39 H 3.718749 3.897132 2.125242 3.561654 4.885984 40 H 5.153797 5.039873 3.415774 5.639966 6.466157 41 H 5.587939 5.716722 3.414003 5.323911 6.974931 42 H 4.944825 2.859055 3.758612 6.230490 5.517232 43 H 4.933333 5.330104 7.130682 5.814601 3.485154 44 H 6.436050 4.443752 4.779769 7.212174 7.011276 45 H 6.334669 6.772655 8.533185 6.911531 4.843302 46 H 4.540588 5.304093 6.188335 4.506068 3.702657 47 H 8.272257 8.666166 10.353225 8.624335 6.853510 48 H 7.012701 7.594246 8.542594 6.864636 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619217 6.743744 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081503 2.420999 0.000000 21 C 3.411192 4.181966 6.837487 4.138593 4.803805 22 C 6.632006 7.218705 1.368586 7.986009 8.492540 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888507 7.715626 1.466494 9.231794 9.083901 25 C 4.525961 4.134929 7.348155 5.119649 4.765485 26 C 9.090193 9.062557 2.502832 10.451135 10.430095 27 C 8.093178 7.501536 2.474532 9.380396 8.865629 28 C 10.282689 10.052190 3.768504 11.633544 11.429613 29 C 9.409114 8.664357 3.750663 10.677790 10.015446 30 C 10.430342 9.878535 4.258800 11.741205 11.246258 31 C 11.773291 11.093272 5.685438 13.068103 12.448816 32 H 2.762545 3.831381 4.305309 3.980933 4.797672 33 H 4.117855 4.453413 3.632038 5.440120 5.703948 34 H 2.948166 4.200642 4.652257 4.234416 5.202572 35 H 4.557077 3.782178 4.045582 5.572171 4.940092 36 H 3.380210 2.937132 5.318560 4.155157 3.786873 37 H 4.559450 4.569074 4.300681 5.512997 5.517435 38 H 3.949047 2.841756 4.896188 4.994366 4.150330 39 H 3.343374 1.079620 6.517732 3.859914 2.142392 40 H 2.146494 3.859172 8.638275 1.078888 3.402966 41 H 3.828962 2.159402 8.837534 3.391557 1.079593 42 H 3.353969 4.695488 7.066794 4.018128 5.210593 43 H 7.544370 8.250336 2.210335 8.890066 9.512600 44 H 5.393436 4.647775 8.085990 5.858485 5.159873 45 H 9.205905 9.448171 2.733119 10.573902 10.793910 46 H 7.340226 6.554587 2.660498 8.578731 7.902896 47 H 11.206780 11.074425 4.640827 12.568413 12.452207 48 H 9.752101 8.752580 4.615231 10.962315 10.065350 21 22 23 24 25 21 C 0.000000 22 C 6.794858 0.000000 23 C 4.761397 8.801250 0.000000 24 C 7.897748 2.531738 9.738489 0.000000 25 C 2.087250 7.657520 5.201908 8.123941 0.000000 26 C 8.912047 3.017551 11.033367 1.399133 9.211127 27 C 8.144846 3.765026 9.693217 1.398743 8.035620 28 C 9.995932 4.397304 12.130002 2.417581 10.092677 29 C 9.316021 4.943855 10.919510 2.418359 9.028052 30 C 10.183263 5.202022 12.082840 2.792499 10.012889 31 C 11.438761 6.605202 13.347841 4.219155 11.126535 32 H 4.767295 4.221140 4.829878 5.677535 5.908267 33 H 3.238136 3.781273 6.088227 4.663601 3.880106 34 H 2.642262 4.407051 5.187303 5.938897 4.126775 35 H 6.316351 4.846944 5.700843 4.826870 6.494388 36 H 5.972326 5.788620 4.296140 6.344579 6.424868 37 H 6.863767 4.692651 5.909354 5.329422 7.510092 38 H 3.744353 5.590722 5.039705 5.600778 3.221235 39 H 4.667695 7.183081 3.362910 7.319397 4.212410 40 H 4.590468 8.503289 2.156440 9.960129 5.817964 41 H 5.634734 9.354096 2.137071 9.741050 5.273033 42 H 1.077113 6.822938 4.896178 8.239802 3.143660 43 H 7.510844 1.076284 9.768630 2.937797 8.441416 44 H 3.128142 8.504653 5.726858 8.733896 1.077067 45 H 8.999088 2.718875 11.276380 2.156665 9.516294 46 H 7.569978 4.027602 8.793631 2.139527 7.358991 47 H 10.826017 5.055030 13.115509 3.397024 10.980432 48 H 9.690949 5.882259 11.071084 3.398115 9.190929 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421713 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446643 1.426657 32 H 6.798885 6.118556 8.060097 7.492985 8.367611 33 H 5.703052 5.019578 6.813399 6.250735 7.054010 34 H 6.926582 6.458912 8.164632 7.770920 8.541775 35 H 6.179481 4.576010 7.105036 5.757872 6.928361 36 H 7.654747 6.269178 8.695743 7.498866 8.631321 37 H 6.517831 5.458046 7.591116 6.698833 7.673537 38 H 6.893552 5.307883 7.760135 6.386391 7.542537 39 H 8.694932 6.927770 9.576780 7.998585 9.270922 40 H 11.122736 10.214125 12.353514 11.538808 12.548569 41 H 11.112802 9.389693 12.037529 10.459803 11.744334 42 H 9.189183 8.640732 10.351881 9.866946 10.664749 43 H 2.907820 4.307814 4.240813 5.305468 5.281129 44 H 9.823866 8.506234 10.604127 9.391093 10.408771 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141610 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372384 3.318446 0.000000 34 H 9.911850 2.561014 1.772582 0.000000 35 H 8.163809 3.051389 4.246991 4.686942 0.000000 36 H 9.900556 2.502253 4.720189 4.512599 1.770709 37 H 8.970831 2.478026 4.895067 4.821553 1.768282 38 H 8.715571 4.021781 2.545518 3.482430 3.454949 39 H 10.417539 4.279219 4.488034 4.651783 3.449026 40 H 13.901899 4.516218 6.118420 4.701563 6.455067 41 H 12.882413 5.766750 6.551515 6.203974 5.486518 42 H 11.966187 4.685984 3.630047 2.540458 6.708435 43 H 6.613988 5.154434 4.596491 5.166909 5.905076 44 H 11.435228 6.842523 4.767329 5.174756 7.103102 45 H 4.570224 6.834376 5.857756 6.893458 6.666062 46 H 4.584428 5.546682 4.583381 6.002939 3.685530 47 H 2.667837 8.937478 7.673716 8.976882 8.132720 48 H 2.667356 8.015641 6.771160 8.334063 5.953164 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935827 4.793015 0.000000 39 H 3.063018 4.609916 2.380271 0.000000 40 H 4.976341 6.180873 5.966166 4.938723 0.000000 41 H 4.437155 6.202116 4.704956 2.493162 4.286208 42 H 6.206786 6.988930 4.556948 5.337473 4.234663 43 H 6.830251 5.665616 6.565834 8.234528 9.341559 44 H 7.102228 8.264602 3.738048 4.568019 6.585549 45 H 7.990445 6.770997 7.381321 9.192140 11.158475 46 H 5.410924 4.801512 4.454171 5.926734 9.462281 47 H 9.691119 8.522456 8.767285 10.625005 13.251755 48 H 7.718617 7.074509 6.512847 7.983309 11.878997 41 42 43 44 45 41 H 0.000000 42 H 6.127762 0.000000 43 H 10.392976 7.469433 0.000000 44 H 5.467085 4.156406 9.292242 0.000000 45 H 11.550020 9.157015 2.243614 10.206101 0.000000 46 H 8.379807 8.124941 4.776833 7.802264 4.282164 47 H 13.082071 11.137160 4.688181 11.499437 2.448148 48 H 10.403693 10.326778 6.323735 9.446114 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901100 0.0620182 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3311212016 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2913057248 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1457 486. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1457 486. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000647 -0.000003256 -0.000002014 2 9 0.000000385 -0.000003312 -0.000000867 3 9 0.000000102 0.000000044 -0.000000530 4 8 -0.000000222 0.000001384 0.000000632 5 7 -0.000000619 -0.000001679 0.000003038 6 7 0.000000258 0.000000122 -0.000001397 7 7 -0.000000778 -0.000000172 0.000003876 8 7 -0.000000935 -0.000002255 0.000005173 9 7 -0.000000416 0.000004769 0.000000383 10 6 0.000000023 -0.000000280 -0.000000005 11 6 0.000000436 -0.000000632 -0.000001850 12 6 -0.000000149 -0.000001830 0.000001347 13 6 0.000000009 -0.000000200 -0.000000132 14 6 0.000000592 0.000001022 -0.000003093 15 6 0.000000474 -0.000001036 -0.000001731 16 6 0.000000264 -0.000001714 -0.000000496 17 6 -0.000000126 0.000001420 0.000000146 18 6 0.000000301 -0.000000667 -0.000001362 19 6 0.000000280 -0.000001679 -0.000000662 20 6 -0.000000077 0.000001536 0.000000008 21 6 -0.000000604 -0.000002849 0.000003642 22 6 0.000000512 -0.000002507 -0.000001618 23 6 0.000000062 -0.000000028 -0.000000432 24 6 0.000000230 0.000000486 -0.000000977 25 6 -0.000001041 -0.000000514 0.000005144 26 6 0.000000212 -0.000000225 -0.000001003 27 6 -0.000000026 0.000002310 -0.000000600 28 6 0.000000056 0.000000863 -0.000000612 29 6 -0.000000211 0.000003412 -0.000000250 30 6 -0.000000144 0.000002711 -0.000000313 31 6 -0.000000206 0.000003866 0.000000057 32 1 0.000000621 -0.000001801 -0.000002372 33 1 -0.000000234 -0.000001627 0.000001646 34 1 0.000000041 -0.000003154 0.000000784 35 1 0.000000401 0.000002197 -0.000002580 36 1 0.000000591 0.000001341 -0.000003182 37 1 0.000000891 0.000000729 -0.000004418 38 1 -0.000000502 0.000001428 0.000001905 39 1 -0.000000277 0.000002615 0.000000475 40 1 0.000000401 -0.000002889 -0.000001014 41 1 -0.000000239 0.000002786 0.000000242 42 1 -0.000000358 -0.000004159 0.000003031 43 1 0.000000588 -0.000003423 -0.000001683 44 1 -0.000001353 0.000000459 0.000006194 45 1 0.000000394 -0.000001623 -0.000001354 46 1 -0.000000069 0.000002843 -0.000000548 47 1 0.000000148 0.000000333 -0.000000703 48 1 -0.000000332 0.000004833 0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006194 RMS 0.000001817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000090 RMS 0.000000019 Search for a local minimum. Step number 267 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 267 DE= 1.23D-11 DEPred=-1.78D-11 R=-6.88D-01 Trust test=-6.88D-01 RLast= 7.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-5.83181966D-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= 1.41320464D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002122 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 -0.00000 0.00000 -0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 0.00000 0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 0.00000 0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 -0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 -0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R15 2.19130 -0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 -0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 0.00000 0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 0.00000 0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 -0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 -0.00000 0.00000 -0.00000 -0.00000 2.05413 R27 2.05731 -0.00000 0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 0.00000 0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 -0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 0.00000 0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 -0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 -0.00000 0.00000 0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R42 2.03536 0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 -0.00000 0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 0.00000 0.00000 0.00000 0.00000 2.64378 R48 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 -0.00000 0.00000 0.00000 0.00000 1.56033 A2 1.86440 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00713 D103 0.00222 0.00000 0.00000 -0.00000 -0.00000 0.00222 D104 -3.13415 -0.00000 0.00000 -0.00000 -0.00000 -3.13416 D105 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D106 0.00050 -0.00000 0.00000 0.00000 0.00000 0.00050 D107 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D108 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D109 -0.00167 -0.00000 0.00000 0.00000 0.00000 -0.00166 D110 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D111 3.13478 -0.00000 0.00000 0.00000 0.00000 3.13478 D112 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D113 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D114 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D115 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D120 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D121 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.256142D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.563774 2.599344 2 9 0 -3.557639 -0.956627 1.729429 3 9 0 -6.923133 -0.957273 -1.513398 4 8 0 -0.782906 0.324094 -1.209763 5 7 0 -2.191446 1.985873 0.816350 6 7 0 1.565467 -1.040962 0.233163 7 7 0 -1.983733 2.729473 -0.291353 8 7 0 -3.807506 3.454268 0.812077 9 7 0 8.668241 0.759147 -1.745502 10 6 0 -1.504159 -0.181152 -0.113052 11 6 0 -0.862871 -1.542495 0.272649 12 6 0 -1.381600 0.814053 1.060324 13 6 0 -2.968663 -0.393861 -0.487144 14 6 0 -0.774668 -2.470206 -0.935777 15 6 0 0.493709 -1.360424 0.886704 16 6 0 -3.929640 -0.773784 0.442630 17 6 0 -3.407238 -0.212301 -1.795935 18 6 0 2.658687 -0.932241 1.061394 19 6 0 -5.260512 -0.969856 0.133251 20 6 0 -4.733916 -0.398494 -2.159669 21 6 0 -3.287266 2.421186 1.450475 22 6 0 2.399401 -1.179312 2.382285 23 6 0 -5.637028 -0.774493 -1.183371 24 6 0 3.956222 -0.572928 0.480101 25 6 0 -2.977925 3.597058 -0.246064 26 6 0 5.120883 -0.526472 1.254039 27 6 0 4.038288 -0.268097 -0.882552 28 6 0 6.333157 -0.183547 0.688094 29 6 0 5.245844 0.075441 -1.460247 30 6 0 6.401981 0.119874 -0.675900 31 6 0 7.652169 0.472712 -1.265718 32 1 0 -1.515926 -1.984390 1.025787 33 1 0 -0.339407 1.116155 1.146258 34 1 0 -1.705982 0.376723 1.999347 35 1 0 -0.102075 -2.047179 -1.677554 36 1 0 -1.756504 -2.606806 -1.385849 37 1 0 -0.393718 -3.443799 -0.632941 38 1 0 -1.027713 1.260006 -1.300210 39 1 0 -2.679614 0.076308 -2.539471 40 1 0 -5.971671 -1.260275 0.890819 41 1 0 -5.066805 -0.256776 -3.176833 42 1 0 -3.654539 1.967354 2.355637 43 1 0 3.074137 -1.158217 3.220541 44 1 0 -3.100062 4.356497 -0.999994 45 1 0 5.085372 -0.764286 2.307561 46 1 0 3.139053 -0.304029 -1.478853 47 1 0 7.227466 -0.151309 1.293105 48 1 0 5.300256 0.309959 -2.513437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433554 0.000000 3 F 8.724414 4.673594 0.000000 4 O 4.518224 4.240076 6.279848 0.000000 5 N 4.941081 3.370237 6.039759 2.975001 0.000000 6 N 2.557699 5.337803 8.666823 3.075755 4.859654 7 N 5.851982 4.488660 6.283563 2.841005 1.350219 8 N 7.008549 4.512201 5.880192 4.799378 2.183541 9 N 9.328327 12.825411 15.687285 9.476311 11.225006 10 C 3.786427 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118850 6.345016 2.384973 3.809213 12 C 3.543180 2.884121 6.361622 2.398289 1.445177 13 C 4.970131 2.361524 4.124132 2.411467 2.822463 14 C 3.954057 4.139949 6.358163 2.807713 4.993381 15 C 1.743189 4.157722 7.805931 2.976999 4.291004 16 C 5.210341 1.351913 3.580603 3.719902 3.282786 17 C 6.197073 3.606222 3.605042 2.741977 3.624107 18 C 2.533413 6.252166 9.921767 4.310579 5.665619 19 C 6.521204 2.334039 2.340068 4.850459 4.315336 20 C 7.351729 4.101246 2.350015 4.127340 4.583235 21 C 5.785857 3.400079 5.780836 4.212657 1.338818 22 C 1.710243 5.996844 10.106201 5.028928 5.791928 23 C 7.462530 3.583495 1.340296 4.976956 4.846704 24 C 3.971304 7.626674 11.067165 5.110736 6.667410 25 C 6.971840 4.997468 6.157332 4.056984 2.084032 26 C 4.692076 8.702171 12.365380 6.453566 7.744264 27 C 4.963277 8.061924 11.001167 4.868436 6.839316 28 C 6.063136 9.975464 13.460106 7.382270 8.797255 29 C 6.277401 9.420219 12.212835 6.039073 8.009116 30 C 6.748278 10.302354 13.394787 7.207588 8.919404 31 C 8.171021 11.690754 14.647377 8.436570 10.174549 32 H 2.788264 2.391652 6.061379 3.296074 4.032763 33 H 3.236361 3.872148 7.397184 2.524854 2.072510 34 H 3.184851 2.297675 6.429432 3.339645 2.055364 35 H 4.387104 4.973707 6.909536 2.511035 5.181751 36 H 4.820566 3.958805 5.425060 3.093392 5.111903 37 H 3.909437 4.666607 7.042108 3.831607 5.900306 38 H 5.131308 4.526887 6.302202 0.971618 2.522099 39 H 6.390606 4.478994 4.486488 2.329597 3.891822 40 H 6.939267 2.573523 2.603334 5.817728 4.983284 41 H 8.299053 5.180616 2.589144 4.749586 5.407649 42 H 5.648268 2.991853 5.848639 4.864017 2.123768 43 H 2.442404 6.800332 11.063272 6.058187 6.587246 44 H 7.925005 5.990694 6.566248 4.655479 3.121625 45 H 4.420936 8.664460 12.603220 6.927685 7.920806 46 H 4.892847 7.454169 10.083427 3.981043 6.239057 47 H 6.759888 10.823927 14.448719 8.405737 9.670096 48 H 7.098054 9.902951 12.329525 6.221303 8.367901 6 7 8 9 10 6 N 0.000000 7 N 5.204625 0.000000 8 N 7.029301 2.251452 0.000000 9 N 7.589789 10.929834 13.017263 0.000000 10 C 3.206516 2.955252 4.401993 10.345374 0.000000 11 C 2.479903 4.452430 5.824903 10.010623 1.553470 12 C 3.579173 2.420419 3.594076 10.434317 1.543458 13 C 4.636369 3.280798 4.147256 11.761396 1.526422 14 C 2.980838 5.377154 6.881315 10.012637 2.539450 15 C 1.295314 4.924713 6.456568 8.845568 2.526197 16 C 5.505585 4.074075 4.245919 12.878059 2.557920 17 C 5.434310 3.597801 4.517264 12.114597 2.540626 18 C 1.375832 6.065488 7.817626 6.845012 4.390073 19 C 6.827081 4.960101 4.705837 14.160838 3.846155 20 C 6.769094 4.564897 4.953109 13.458435 3.829779 21 C 6.084187 2.197318 1.321158 12.486424 3.520831 22 C 2.309396 6.452814 7.903247 7.752071 4.739284 23 C 7.345306 5.140042 5.021094 14.398221 4.310249 24 C 2.448621 6.839888 8.752371 5.378741 5.506458 25 C 6.510246 1.320293 1.352131 12.080366 4.057653 26 C 3.734685 7.966492 9.785589 4.820146 6.773431 27 C 2.820812 6.752753 8.847839 4.820413 5.596285 28 C 4.865489 8.866548 10.774141 3.501954 7.878157 29 C 4.202282 7.789543 9.926887 3.501660 6.887911 30 C 5.056263 8.790796 10.842781 2.586243 7.931864 31 C 6.448705 9.944495 12.022108 1.159586 9.251731 32 H 3.318629 4.916727 5.905591 10.905242 2.132782 33 H 3.019179 2.715387 4.195969 9.467178 2.150701 34 H 3.978897 3.295434 3.911175 11.036061 2.194125 35 H 2.728372 5.317762 7.084801 9.208611 2.809905 36 H 4.013548 5.452103 6.765656 10.960580 2.750907 37 H 3.219033 6.383895 7.831051 10.050953 3.485432 38 H 3.790814 2.022646 4.123565 9.719088 1.926988 39 H 5.191966 3.546487 4.890361 11.396072 2.708411 40 H 7.568954 5.763615 5.188132 15.011838 4.704352 41 H 7.498670 5.171944 5.591876 13.846743 4.699460 42 H 6.387748 3.221642 2.148695 13.043390 3.915947 43 H 3.348770 7.282142 8.627440 7.722167 5.747025 44 H 7.240193 2.096561 2.144317 12.328408 4.891199 45 H 4.095046 8.302587 9.955699 5.620064 7.044241 46 H 2.439311 6.070850 8.223615 5.636787 4.841479 47 H 5.828652 9.780368 11.619044 3.483949 8.844175 48 H 4.828814 7.990506 10.192990 3.483507 7.232088 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053865 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166209 3.065172 1.390071 3.838190 4.484123 17 C 3.538681 3.648950 1.392209 3.573295 4.871563 18 C 3.660041 4.401530 5.861305 4.259337 2.213818 19 C 4.436958 4.368954 2.443201 4.849399 5.816467 20 C 4.712738 4.803816 2.431764 4.633092 6.126480 21 C 4.793301 2.523224 3.432254 5.994420 5.377191 22 C 3.901907 4.474042 6.137318 4.769765 2.429245 23 C 5.049990 5.066194 2.783843 5.155511 6.497265 24 C 4.920036 5.545513 6.994403 5.290151 3.574140 25 C 5.581893 3.464105 3.998205 6.491667 6.157275 26 C 6.148231 6.642049 8.275873 6.582623 4.716053 27 C 5.194221 5.858413 7.019225 5.293077 4.109439 28 C 7.334995 7.787890 9.378128 7.641135 5.960172 29 C 6.552637 7.128944 8.285246 6.557588 5.491146 30 C 7.512742 8.005029 9.386614 7.634156 6.288140 31 C 8.884455 9.334665 10.684531 8.932033 7.696549 32 H 1.090399 2.801877 2.632335 2.152491 2.108864 33 H 2.847038 1.088493 3.444001 4.169690 2.625814 34 H 2.715828 1.085470 2.893234 4.193722 3.015675 35 H 2.153325 4.161708 3.516798 1.086999 2.720663 36 H 2.163783 4.222155 2.678455 1.088682 3.432408 37 H 2.157582 4.687469 3.994211 1.088447 2.727141 38 H 3.217930 2.428216 2.676498 3.756505 3.736840 39 H 3.718750 3.897132 2.125242 3.561655 4.885985 40 H 5.153797 5.039873 3.415774 5.639967 6.466157 41 H 5.587939 5.716722 3.414003 5.323913 6.974932 42 H 4.944824 2.859055 3.758613 6.230490 5.517231 43 H 4.933332 5.330101 7.130681 5.814602 3.485154 44 H 6.436050 4.443752 4.779768 7.212174 7.011277 45 H 6.334671 6.772627 8.533175 6.911546 4.843303 46 H 4.540589 5.304133 6.188356 4.506047 3.702658 47 H 8.272259 8.666148 10.353220 8.624346 6.853510 48 H 7.012702 7.594279 8.542613 6.864621 6.119970 16 17 18 19 20 16 C 0.000000 17 C 2.366293 0.000000 18 C 6.619217 6.743745 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081504 2.420999 0.000000 21 C 3.411191 4.181965 6.837486 4.138593 4.803804 22 C 6.632004 7.218705 1.368586 7.986006 8.492540 23 C 2.357765 2.379759 8.595507 1.383266 1.382079 24 C 7.888509 7.715630 1.466494 9.231796 9.083904 25 C 4.525961 4.134928 7.348156 5.119648 4.765483 26 C 9.090188 9.062555 2.502832 10.451131 10.430093 27 C 8.093188 7.501549 2.474533 9.380405 8.865641 28 C 10.282686 10.052191 3.768504 11.633542 11.429613 29 C 9.409125 8.664371 3.750664 10.677800 10.015459 30 C 10.430346 9.878543 4.258801 11.741209 11.246265 31 C 11.773296 11.093281 5.685438 13.068109 12.448825 32 H 2.762544 3.831381 4.305309 3.980932 4.797671 33 H 4.117855 4.453413 3.632038 5.440120 5.703948 34 H 2.948167 4.200642 4.652256 4.234416 5.202572 35 H 4.557079 3.782182 4.045581 5.572173 4.940096 36 H 3.380211 2.937132 5.318560 4.155158 3.786874 37 H 4.559449 4.569074 4.300683 5.512996 5.517436 38 H 3.949047 2.841755 4.896189 4.994365 4.150329 39 H 3.343374 1.079620 6.517734 3.859914 2.142392 40 H 2.146494 3.859172 8.638274 1.078888 3.402966 41 H 3.828963 2.159402 8.837536 3.391557 1.079594 42 H 3.353969 4.695488 7.066792 4.018128 5.210593 43 H 7.544367 8.250335 2.210335 8.890063 9.512599 44 H 5.393435 4.647773 8.085992 5.858483 5.159871 45 H 9.205894 9.448164 2.733119 10.573892 10.793904 46 H 7.340244 6.554608 2.660499 8.578747 7.902915 47 H 11.206774 11.074422 4.640828 12.568408 12.452204 48 H 9.752118 8.752601 4.615231 10.962331 10.065369 21 22 23 24 25 21 C 0.000000 22 C 6.794854 0.000000 23 C 4.761396 8.801249 0.000000 24 C 7.897751 2.531738 9.738492 0.000000 25 C 2.087250 7.657517 5.201907 8.123946 0.000000 26 C 8.912029 3.017550 11.033365 1.399133 9.211108 27 C 8.144876 3.765027 9.693228 1.398743 8.035657 28 C 9.995919 4.397302 12.130001 2.417581 10.092665 29 C 9.316051 4.943855 10.919522 2.418359 9.028090 30 C 10.183272 5.202022 12.082846 2.792499 10.012903 31 C 11.438772 6.605202 13.347849 4.219155 11.126551 32 H 4.767295 4.221140 4.829877 5.677535 5.908266 33 H 3.238136 3.781270 6.088227 4.663604 3.880106 34 H 2.642262 4.407046 5.187304 5.938898 4.126775 35 H 6.316352 4.846944 5.700847 4.826869 6.494390 36 H 5.972325 5.788621 4.296141 6.344579 6.424867 37 H 6.863767 4.692655 5.909354 5.329423 7.510092 38 H 3.744354 5.590721 5.039704 5.600783 3.221236 39 H 4.667694 7.183082 3.362910 7.319402 4.212409 40 H 4.590468 8.503286 2.156440 9.960131 5.817964 41 H 5.634733 9.354095 2.137071 9.741054 5.273031 42 H 1.077113 6.822933 4.896179 8.239804 3.143660 43 H 7.510839 1.076284 9.768628 2.937796 8.441413 44 H 3.128142 8.504651 5.726856 8.733903 1.077067 45 H 8.999050 2.718873 11.276372 2.156665 9.516254 46 H 7.570029 4.027604 8.793647 2.139527 7.359054 47 H 10.825991 5.055028 13.115506 3.397024 10.980405 48 H 9.690996 5.882260 11.071101 3.398115 9.190989 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798887 6.118555 8.060098 7.492985 8.367612 33 H 5.703035 5.019605 6.813388 6.250759 7.054017 34 H 6.926568 6.458930 8.164622 7.770937 8.541779 35 H 6.179488 4.575999 7.105042 5.757862 6.928360 36 H 7.654754 6.269169 8.695749 7.498858 8.631321 37 H 6.517846 5.458028 7.591128 6.698818 7.673535 38 H 6.893543 5.307909 7.760130 6.386418 7.542548 39 H 8.694931 6.927785 9.576782 7.998601 9.270931 40 H 11.122732 10.214134 12.353511 11.538817 12.548573 41 H 11.112801 9.389705 12.037531 10.459817 11.744343 42 H 9.189164 8.640758 10.351867 9.866972 10.664756 43 H 2.907817 4.307816 4.240811 5.305470 5.281128 44 H 9.823848 8.506274 10.604115 9.391135 10.408786 45 H 1.080614 3.394026 2.125300 3.863583 3.378793 46 H 3.383169 1.079578 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141610 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764339 0.000000 33 H 8.372392 3.318447 0.000000 34 H 9.911855 2.561014 1.772582 0.000000 35 H 8.163808 3.051389 4.246990 4.686942 0.000000 36 H 9.900556 2.502253 4.720188 4.512599 1.770709 37 H 8.970829 2.478025 4.895068 4.821553 1.768282 38 H 8.715583 4.021781 2.545519 3.482430 3.454949 39 H 10.417549 4.279219 4.488034 4.651782 3.449030 40 H 13.901903 4.516217 6.118420 4.701563 6.455069 41 H 12.882423 5.766750 6.551515 6.203974 5.486522 42 H 11.966196 4.685983 3.630047 2.540457 6.708436 43 H 6.613988 5.154434 4.596488 5.166904 5.905075 44 H 11.435247 6.842523 4.767329 5.174756 7.103104 45 H 4.570223 6.834379 5.857722 6.893431 6.666075 46 H 4.584427 5.546680 4.583428 6.002971 3.685507 47 H 2.667837 8.937480 7.673695 8.976864 8.132730 48 H 2.667356 8.015640 6.771197 8.334089 5.953148 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935823 4.793014 0.000000 39 H 3.063017 4.609917 2.380270 0.000000 40 H 4.976343 6.180872 5.966167 4.938723 0.000000 41 H 4.437156 6.202116 4.704955 2.493162 4.286208 42 H 6.206786 6.988929 4.556948 5.337473 4.234664 43 H 6.830252 5.665619 6.565834 8.234528 9.341556 44 H 7.102226 8.264602 3.738049 4.568018 6.585547 45 H 7.990459 6.771024 7.381300 9.192134 11.158466 46 H 5.410906 4.801478 4.454218 5.926757 9.462295 47 H 9.691129 8.522475 8.767273 10.625002 13.251749 48 H 7.718603 7.074483 6.512887 7.983332 11.879012 41 42 43 44 45 41 H 0.000000 42 H 6.127762 0.000000 43 H 10.392975 7.469427 0.000000 44 H 5.467083 4.156406 9.292240 0.000000 45 H 11.550015 9.156976 2.243608 10.206060 0.000000 46 H 8.379825 8.124986 4.776835 7.802330 4.282164 47 H 13.082070 11.137133 4.688177 11.499410 2.448148 48 H 10.403712 10.326819 6.323737 9.446179 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473488 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901104 0.0620181 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3308706930 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2910552179 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3299. Iteration 1 A*A^-1 deviation from orthogonality is 4.10D-15 for 1329 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 3316 2913. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 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 0.000000624 -0.000003190 -0.000001988 2 9 0.000000426 -0.000003339 -0.000000769 3 9 0.000000062 0.000000043 -0.000000565 4 8 -0.000000264 0.000001484 0.000000607 5 7 -0.000000562 -0.000001884 0.000002829 6 7 0.000000324 0.000000157 -0.000001359 7 7 -0.000000854 -0.000000064 0.000004145 8 7 -0.000000951 -0.000002047 0.000004968 9 7 -0.000000493 0.000004709 0.000000425 10 6 -0.000000040 -0.000000319 0.000000114 11 6 0.000000457 -0.000000625 -0.000001881 12 6 -0.000000162 -0.000001867 0.000001321 13 6 0.000000098 -0.000000194 -0.000000098 14 6 0.000000580 0.000001057 -0.000003045 15 6 0.000000443 -0.000001095 -0.000001746 16 6 0.000000279 -0.000001648 -0.000000649 17 6 -0.000000121 0.000001417 0.000000162 18 6 0.000000429 -0.000000628 -0.000001333 19 6 0.000000111 -0.000001681 -0.000000812 20 6 -0.000000128 0.000001519 0.000000020 21 6 -0.000000402 -0.000002848 0.000003693 22 6 0.000000505 -0.000002549 -0.000001733 23 6 0.000000216 -0.000000038 -0.000000251 24 6 0.000000081 0.000000458 -0.000001018 25 6 -0.000001097 -0.000000595 0.000005060 26 6 0.000000168 -0.000000235 -0.000001088 27 6 -0.000000086 0.000002294 -0.000000410 28 6 0.000000074 0.000000826 -0.000000608 29 6 -0.000000270 0.000003443 -0.000000293 30 6 -0.000000228 0.000002634 -0.000000145 31 6 0.000000084 0.000004029 -0.000000099 32 1 0.000000619 -0.000001820 -0.000002345 33 1 -0.000000249 -0.000001632 0.000001628 34 1 0.000000043 -0.000003154 0.000000803 35 1 0.000000397 0.000002196 -0.000002585 36 1 0.000000575 0.000001330 -0.000003199 37 1 0.000000903 0.000000709 -0.000004425 38 1 -0.000000469 0.000001430 0.000001877 39 1 -0.000000268 0.000002611 0.000000453 40 1 0.000000444 -0.000002879 -0.000001015 41 1 -0.000000236 0.000002784 0.000000244 42 1 -0.000000424 -0.000004214 0.000003123 43 1 0.000000573 -0.000003427 -0.000001686 44 1 -0.000001374 0.000000451 0.000006227 45 1 0.000000403 -0.000001673 -0.000001322 46 1 -0.000000077 0.000002888 -0.000000561 47 1 0.000000154 0.000000294 -0.000000729 48 1 -0.000000320 0.000004884 0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006227 RMS 0.000001819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000314 RMS 0.000000055 Search for a local minimum. Step number 268 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 268 DE= -1.23D-11 DEPred=-4.26D-12 R= 2.88D+00 Trust test= 2.88D+00 RLast= 6.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-6.12993747D-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= 1.41320465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006839 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 -0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 -0.00000 0.00000 0.00000 0.00000 2.55154 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 -0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R13 2.49663 0.00000 0.00000 0.00000 0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 -0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 -0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 -0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 -0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 0.00000 0.00000 0.00000 0.00000 2.60850 R30 2.62328 0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 -0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 -0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 -0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 -0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 -0.00000 0.00000 0.00000 0.00000 2.03536 R43 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 0.00000 0.00000 0.00000 0.00000 2.61161 R46 2.04011 0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 0.00000 0.00000 -0.00000 -0.00000 2.64378 R48 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 -0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 0.00000 0.00000 0.00000 0.00000 1.86440 A3 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A4 1.91285 -0.00000 0.00000 -0.00000 -0.00000 1.91285 A5 2.26836 0.00000 0.00000 0.00000 0.00000 2.26836 A6 1.95327 0.00000 0.00000 -0.00000 -0.00000 1.95327 A7 1.79047 0.00000 0.00000 0.00000 0.00000 1.79047 A8 1.79172 0.00000 0.00000 0.00000 0.00000 1.79172 A9 1.87203 -0.00000 0.00000 0.00000 0.00000 1.87204 A10 1.89699 -0.00000 0.00000 -0.00000 -0.00000 1.89699 A11 1.92939 0.00000 0.00000 -0.00000 -0.00000 1.92939 A12 1.92145 0.00000 0.00000 -0.00000 -0.00000 1.92145 A13 1.91219 -0.00000 0.00000 0.00000 0.00000 1.91219 A14 1.93088 -0.00000 0.00000 0.00000 0.00000 1.93088 A15 1.93906 -0.00000 0.00000 0.00000 0.00000 1.93906 A16 1.94826 0.00000 0.00000 -0.00000 -0.00000 1.94826 A17 1.85396 0.00000 0.00000 0.00000 0.00000 1.85396 A18 1.92373 -0.00000 0.00000 0.00000 0.00000 1.92373 A19 1.91261 0.00000 0.00000 0.00000 0.00000 1.91261 A20 1.88394 -0.00000 0.00000 -0.00000 -0.00000 1.88394 A21 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A22 1.90162 0.00000 0.00000 -0.00000 -0.00000 1.90162 A23 1.88101 0.00000 0.00000 0.00000 0.00000 1.88101 A24 1.89125 0.00000 0.00000 -0.00000 -0.00000 1.89125 A25 1.95427 0.00000 0.00000 0.00000 0.00000 1.95427 A26 1.90673 -0.00000 0.00000 0.00000 0.00000 1.90673 A27 2.13819 -0.00000 0.00000 -0.00000 -0.00000 2.13819 A28 2.11118 0.00000 0.00000 0.00000 0.00000 2.11118 A29 2.03382 -0.00000 0.00000 0.00000 0.00000 2.03382 A30 1.91725 -0.00000 0.00000 -0.00000 -0.00000 1.91725 A31 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 A32 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A33 1.90154 -0.00000 0.00000 -0.00000 -0.00000 1.90154 A34 1.89801 -0.00000 0.00000 -0.00000 -0.00000 1.89801 A35 1.89487 -0.00000 0.00000 -0.00000 -0.00000 1.89487 A36 1.98688 -0.00000 0.00000 0.00000 0.00000 1.98688 A37 2.11701 -0.00000 0.00000 0.00000 0.00000 2.11701 A38 2.17928 0.00000 0.00000 -0.00000 -0.00000 2.17928 A39 2.07532 -0.00000 0.00000 -0.00000 -0.00000 2.07532 A40 2.04815 -0.00000 0.00000 -0.00000 -0.00000 2.04814 A41 2.15969 0.00000 0.00000 0.00000 0.00000 2.15969 A42 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A43 2.06007 0.00000 0.00000 0.00000 0.00000 2.06007 A44 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A45 2.00006 -0.00000 0.00000 0.00000 0.00000 2.00006 A46 2.07577 -0.00000 0.00000 -0.00000 -0.00000 2.07577 A47 2.20735 0.00000 0.00000 0.00000 0.00000 2.20735 A48 2.04396 -0.00000 0.00000 -0.00000 -0.00000 2.04396 A49 2.11342 -0.00000 0.00000 -0.00000 -0.00000 2.11342 A50 2.12580 0.00000 0.00000 0.00000 0.00000 2.12580 A51 2.06677 0.00000 0.00000 0.00000 0.00000 2.06677 A52 2.12228 -0.00000 0.00000 0.00000 0.00000 2.12228 A53 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A54 1.92590 -0.00000 0.00000 0.00000 0.00000 1.92590 A55 2.14138 0.00000 0.00000 0.00000 0.00000 2.14138 A56 2.21589 -0.00000 0.00000 -0.00000 -0.00000 2.21589 A57 1.92422 0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10740 -0.00000 0.00000 0.00000 0.00000 2.10740 A59 2.25156 -0.00000 0.00000 -0.00000 -0.00000 2.25156 A60 2.06724 0.00000 0.00000 0.00000 0.00000 2.06724 A61 2.08310 -0.00000 0.00000 -0.00000 -0.00000 2.08310 A62 2.13285 0.00000 0.00000 0.00000 0.00000 2.13285 A63 2.12396 0.00000 0.00000 0.00000 0.00000 2.12397 A64 2.08457 -0.00000 0.00000 -0.00000 -0.00000 2.08456 A65 2.07466 0.00000 0.00000 0.00000 0.00000 2.07466 A66 2.00363 -0.00000 0.00000 -0.00000 -0.00000 2.00363 A67 2.12317 0.00000 0.00000 0.00000 0.00000 2.12317 A68 2.15637 -0.00000 0.00000 -0.00000 -0.00000 2.15637 A69 2.10857 0.00000 0.00000 -0.00000 -0.00000 2.10857 A70 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09974 A71 2.07486 -0.00000 0.00000 0.00000 0.00000 2.07486 A72 2.10908 0.00000 0.00000 -0.00000 -0.00000 2.10908 A73 2.07370 0.00000 0.00000 -0.00000 -0.00000 2.07370 A74 2.10040 -0.00000 0.00000 0.00000 0.00000 2.10040 A75 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A76 2.09970 0.00000 0.00000 0.00000 0.00000 2.09970 A77 2.09308 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-1.01124 D11 1.06463 -0.00000 0.00000 -0.00001 -0.00001 1.06462 D12 3.13166 0.00000 0.00000 -0.00000 -0.00000 3.13166 D13 1.97131 0.00000 0.00000 0.00000 0.00000 1.97132 D14 -2.23601 -0.00000 0.00000 0.00000 0.00000 -2.23600 D15 -0.16897 0.00000 0.00000 0.00000 0.00000 -0.16896 D16 -0.02078 0.00000 0.00000 0.00001 0.00001 -0.02077 D17 3.12736 0.00000 0.00000 -0.00000 -0.00000 3.12736 D18 -3.01615 0.00000 0.00000 -0.00000 -0.00000 -3.01616 D19 0.13199 -0.00000 0.00000 -0.00001 -0.00001 0.13198 D20 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00465 D21 3.13141 0.00000 0.00000 0.00001 0.00001 3.13142 D22 0.00069 0.00000 0.00000 -0.00000 -0.00000 0.00068 D23 -3.13929 -0.00000 0.00000 0.00000 0.00000 -3.13929 D24 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00381 D25 3.13251 0.00000 0.00000 0.00000 0.00000 3.13252 D26 0.01703 -0.00000 0.00000 -0.00000 -0.00000 0.01703 D27 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D30 -0.92594 0.00000 0.00000 -0.00000 -0.00000 -0.92594 D31 1.22906 -0.00000 0.00000 -0.00000 -0.00000 1.22906 D32 -3.00478 0.00000 0.00000 -0.00000 -0.00000 -3.00478 D33 -2.98708 0.00000 0.00000 -0.00000 -0.00000 -2.98708 D34 -0.83208 0.00000 0.00000 -0.00000 -0.00000 -0.83209 D35 1.21726 0.00000 0.00000 -0.00000 -0.00000 1.21726 D36 1.16892 0.00000 0.00000 -0.00000 -0.00000 1.16892 D37 -2.95926 -0.00000 0.00000 -0.00000 -0.00000 -2.95926 D38 -0.90991 0.00000 0.00000 -0.00000 -0.00000 -0.90992 D39 1.28790 -0.00000 0.00000 -0.00000 -0.00000 1.28789 D40 -0.79426 0.00000 0.00000 -0.00000 -0.00000 -0.79426 D41 -2.89843 -0.00000 0.00000 -0.00000 -0.00000 -2.89843 D42 -2.94960 -0.00000 0.00000 -0.00000 -0.00000 -2.94960 D43 1.25144 0.00000 0.00000 0.00000 0.00000 1.25144 D44 -0.85273 -0.00000 0.00000 -0.00000 -0.00000 -0.85274 D45 -0.83355 -0.00000 0.00000 -0.00000 -0.00000 -0.83355 D46 -2.91570 0.00000 0.00000 0.00000 0.00000 -2.91570 D47 1.26331 -0.00000 0.00000 -0.00000 -0.00000 1.26331 D48 -3.04025 0.00000 0.00000 0.00000 0.00000 -3.04025 D49 0.10093 0.00000 0.00000 0.00000 0.00000 0.10093 D50 1.18350 0.00000 0.00000 0.00000 0.00000 1.18350 D51 -1.95851 0.00000 0.00000 0.00000 0.00000 -1.95851 D52 -0.93802 -0.00000 0.00000 0.00000 0.00000 -0.93802 D53 2.20316 -0.00000 0.00000 0.00000 0.00000 2.20316 D54 1.12637 0.00000 0.00000 -0.00001 -0.00001 1.12637 D55 -0.97306 0.00000 0.00000 -0.00001 -0.00001 -0.97307 D56 -3.06703 0.00000 0.00000 -0.00001 -0.00001 -3.06704 D57 -1.04260 -0.00000 0.00000 -0.00001 -0.00001 -1.04261 D58 3.14115 -0.00000 0.00000 -0.00001 -0.00001 3.14114 D59 1.04718 -0.00000 0.00000 -0.00001 -0.00001 1.04717 D60 -3.11348 0.00000 0.00000 -0.00001 -0.00001 -3.11349 D61 1.07026 0.00000 0.00000 -0.00001 -0.00001 1.07026 D62 -1.02370 0.00000 0.00000 -0.00001 -0.00001 -1.02371 D63 1.84451 0.00000 0.00000 0.00001 0.00001 1.84452 D64 -1.29117 0.00000 0.00000 0.00001 0.00001 -1.29116 D65 -2.27502 0.00000 0.00000 0.00001 0.00001 -2.27500 D66 0.87249 0.00000 0.00000 0.00001 0.00001 0.87250 D67 -0.18667 0.00000 0.00000 0.00001 0.00001 -0.18666 D68 2.96083 0.00000 0.00000 0.00001 0.00001 2.96085 D69 0.00557 0.00000 0.00000 -0.00000 -0.00000 0.00557 D70 3.13868 0.00000 0.00000 0.00000 0.00000 3.13868 D71 -3.13563 -0.00000 0.00000 -0.00000 -0.00000 -3.13563 D72 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D73 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D74 0.00761 -0.00000 0.00000 -0.00000 -0.00000 0.00761 D75 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D76 -3.13437 0.00000 0.00000 0.00000 0.00000 -3.13437 D77 3.13573 0.00000 0.00000 0.00000 0.00000 3.13573 D78 -0.00305 0.00000 0.00000 0.00000 0.00000 -0.00305 D79 0.00250 0.00000 0.00000 -0.00000 -0.00000 0.00250 D80 -3.13628 -0.00000 0.00000 -0.00000 -0.00000 -3.13628 D81 0.00087 0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14060 0.00000 0.00000 -0.00000 -0.00000 -3.14060 D83 3.13587 -0.00000 0.00000 -0.00000 -0.00000 3.13587 D84 -0.00559 -0.00000 0.00000 -0.00000 -0.00000 -0.00559 D85 0.00358 -0.00000 0.00000 -0.00000 -0.00000 0.00358 D86 -3.13963 0.00000 0.00000 0.00001 0.00001 -3.13962 D87 -3.13977 -0.00000 0.00000 -0.00001 -0.00001 -3.13977 D88 0.00021 0.00000 0.00000 0.00001 0.00001 0.00021 D89 -3.07212 0.00000 0.00000 0.00011 0.00011 -3.07201 D90 0.06917 0.00000 0.00000 0.00011 0.00011 0.06927 D91 0.07130 0.00000 0.00000 0.00011 0.00011 0.07141 D92 -3.07060 0.00000 0.00000 0.00011 0.00011 -3.07049 D93 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D94 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D95 -0.00254 -0.00000 0.00000 0.00000 0.00000 -0.00254 D96 3.13806 0.00000 0.00000 0.00000 0.00000 3.13806 D97 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D98 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D99 -0.00204 -0.00000 0.00000 0.00000 0.00000 -0.00204 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13968 -0.00000 0.00000 0.00000 0.00000 -3.13968 D102 0.00713 0.00000 0.00000 0.00001 0.00001 0.00714 D103 0.00222 -0.00000 0.00000 0.00000 0.00000 0.00222 D104 -3.13416 0.00000 0.00000 0.00001 0.00001 -3.13415 D105 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D106 0.00050 0.00000 0.00000 -0.00000 -0.00000 0.00050 D107 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D108 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D109 -0.00166 0.00000 0.00000 -0.00000 -0.00000 -0.00167 D110 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14042 D111 3.13478 0.00000 0.00000 -0.00001 -0.00001 3.13477 D112 -0.00398 -0.00000 0.00000 -0.00001 -0.00001 -0.00398 D113 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D114 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D115 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D120 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D121 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000459 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-4.453535D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747130 -1.563768 2.599364 2 9 0 -3.557642 -0.956601 1.729438 3 9 0 -6.923128 -0.957285 -1.513399 4 8 0 -0.782900 0.324073 -1.209765 5 7 0 -2.191440 1.985879 0.816323 6 7 0 1.565464 -1.040962 0.233180 7 7 0 -1.983718 2.729466 -0.291388 8 7 0 -3.807491 3.454282 0.812028 9 7 0 8.668217 0.759185 -1.745512 10 6 0 -1.504156 -0.181159 -0.113048 11 6 0 -0.862872 -1.542499 0.272672 12 6 0 -1.381597 0.814059 1.060315 13 6 0 -2.968659 -0.393869 -0.487142 14 6 0 -0.774672 -2.470227 -0.935742 15 6 0 0.493707 -1.360424 0.886724 16 6 0 -3.929639 -0.773774 0.442635 17 6 0 -3.407230 -0.212328 -1.795937 18 6 0 2.658687 -0.932244 1.061407 19 6 0 -5.260512 -0.969848 0.133255 20 6 0 -4.733907 -0.398523 -2.159671 21 6 0 -3.287257 2.421207 1.450441 22 6 0 2.399404 -1.179313 2.382300 23 6 0 -5.637023 -0.774504 -1.183371 24 6 0 3.956218 -0.572927 0.480109 25 6 0 -2.977908 3.597055 -0.246114 26 6 0 5.120905 -0.526594 1.254014 27 6 0 4.038251 -0.267967 -0.882517 28 6 0 6.333174 -0.183658 0.688065 29 6 0 5.245803 0.075582 -1.460217 30 6 0 6.401966 0.119895 -0.675901 31 6 0 7.652149 0.472744 -1.265725 32 1 0 -1.515930 -1.984381 1.025816 33 1 0 -0.339403 1.116160 1.146247 34 1 0 -1.705982 0.376743 1.999343 35 1 0 -0.102083 -2.047209 -1.677527 36 1 0 -1.756510 -2.606836 -1.385809 37 1 0 -0.393719 -3.443815 -0.632894 38 1 0 -1.027703 1.259985 -1.300223 39 1 0 -2.679602 0.076267 -2.539475 40 1 0 -5.971673 -1.260253 0.890826 41 1 0 -5.066793 -0.256819 -3.176838 42 1 0 -3.654536 1.967386 2.355607 43 1 0 3.074142 -1.158209 3.220555 44 1 0 -3.100039 4.356485 -1.000053 45 1 0 5.085417 -0.764520 2.307512 46 1 0 3.138995 -0.303809 -1.478793 47 1 0 7.227503 -0.151517 1.293050 48 1 0 5.300189 0.310202 -2.513385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433564 0.000000 3 F 8.724420 4.673595 0.000000 4 O 4.518230 4.240075 6.279847 0.000000 5 N 4.941095 3.370233 6.039759 2.974998 0.000000 6 N 2.557699 5.337801 8.666818 3.075748 4.859645 7 N 5.851995 4.488659 6.283567 2.841003 1.350219 8 N 7.008565 4.512201 5.880198 4.799376 2.183541 9 N 9.328327 12.825398 15.687262 9.476284 11.224968 10 C 3.786434 2.865811 5.650541 1.406505 2.456042 11 C 2.829498 3.118851 6.345016 2.384975 3.809212 12 C 3.543193 2.884118 6.361622 2.398288 1.445178 13 C 4.970138 2.361523 4.124132 2.411466 2.822462 14 C 3.954052 4.139948 6.358159 2.807716 4.993379 15 C 1.743190 4.157724 7.805931 2.976998 4.291003 16 C 5.210350 1.351913 3.580603 3.719901 3.282783 17 C 6.197078 3.606222 3.605042 2.741976 3.624108 18 C 2.533413 6.252168 9.921765 4.310577 5.665618 19 C 6.521212 2.334039 2.340068 4.850459 4.315334 20 C 7.351733 4.101246 2.350015 4.127339 4.583236 21 C 5.785873 3.400078 5.780840 4.212656 1.338817 22 C 1.710243 5.996852 10.106205 5.028932 5.791940 23 C 7.462535 3.583495 1.340296 4.976955 4.846703 24 C 3.971303 7.626671 11.067157 5.110726 6.667400 25 C 6.971854 4.997467 6.157336 4.056981 2.084033 26 C 4.692079 8.702190 12.365387 6.453584 7.744319 27 C 4.963273 8.061893 11.001137 4.868378 6.839220 28 C 6.063138 9.975477 13.460107 7.382279 8.797293 29 C 6.277398 9.420188 12.212801 6.039017 8.009022 30 C 6.748278 10.302344 13.394769 7.207565 8.919375 31 C 8.171021 11.690742 14.647355 8.436544 10.174514 32 H 2.788263 2.391653 6.061381 3.296076 4.032761 33 H 3.236375 3.872146 7.397183 2.524853 2.072510 34 H 3.184866 2.297672 6.429432 3.339645 2.055364 35 H 4.387104 4.973703 6.909524 2.511034 5.181746 36 H 4.820561 3.958802 5.425056 3.093402 5.111905 37 H 3.909425 4.666611 7.042109 3.831609 5.900305 38 H 5.131315 4.526885 6.302203 0.971618 2.522096 39 H 6.390609 4.478994 4.486488 2.329596 3.891825 40 H 6.939275 2.573522 2.603336 5.817726 4.983280 41 H 8.299056 5.180615 2.589143 4.749585 5.407650 42 H 5.648286 2.991852 5.848641 4.864016 2.123768 43 H 2.442404 6.800341 11.063277 6.058189 6.587258 44 H 7.925018 5.990693 6.566253 4.655476 3.121626 45 H 4.420940 8.664499 12.603241 6.927728 7.920921 46 H 4.892840 7.454115 10.083380 3.980939 6.238891 47 H 6.759892 10.823953 14.448729 8.405761 9.670171 48 H 7.098050 9.902904 12.329476 6.221221 8.367756 6 7 8 9 10 6 N 0.000000 7 N 5.204613 0.000000 8 N 7.029291 2.251451 0.000000 9 N 7.589786 10.929785 13.017214 0.000000 10 C 3.206509 2.955253 4.401994 10.345354 0.000000 11 C 2.479903 4.452431 5.824904 10.010618 1.553470 12 C 3.579165 2.420420 3.594077 10.434291 1.543458 13 C 4.636364 3.280800 4.147258 11.761374 1.526421 14 C 2.980842 5.377154 6.881315 10.012642 2.539449 15 C 1.295314 4.924711 6.456569 8.845565 2.526196 16 C 5.505581 4.074075 4.245920 12.878041 2.557919 17 C 5.434302 3.597806 4.517269 12.114570 2.540626 18 C 1.375832 6.065484 7.817625 6.845011 4.390072 19 C 6.827078 4.960103 4.705840 14.160820 3.846155 20 C 6.769087 4.564902 4.953115 13.458408 3.829779 21 C 6.084179 2.197317 1.321159 12.486384 3.520832 22 C 2.309396 6.452823 7.903260 7.752072 4.739288 23 C 7.345300 5.140046 5.021099 14.398198 4.310248 24 C 2.448618 6.839872 8.752357 5.378741 5.506450 25 C 6.510235 1.320293 1.352130 12.080311 4.057654 26 C 3.734680 7.966546 9.785652 4.820146 6.773449 27 C 2.820811 6.752641 8.847728 4.820413 5.596239 28 C 4.865485 8.866584 10.774185 3.501954 7.878167 29 C 4.202280 7.789431 9.926774 3.501661 6.887867 30 C 5.056260 8.790757 10.842743 2.586243 7.931847 31 C 6.448702 9.944449 12.022062 1.159586 9.251712 32 H 3.318629 4.916727 5.905592 10.905240 2.132783 33 H 3.019170 2.715386 4.195968 9.467150 2.150700 34 H 3.978892 3.295434 3.911177 11.036042 2.194126 35 H 2.728379 5.317759 7.084796 9.208618 2.809901 36 H 4.013552 5.452109 6.765660 10.960585 2.750911 37 H 3.219035 6.383896 7.831053 10.050961 3.485432 38 H 3.790804 2.022644 4.123562 9.719051 1.926989 39 H 5.191957 3.546493 4.890367 11.396042 2.708411 40 H 7.568951 5.763616 5.188134 15.011822 4.704351 41 H 7.498663 5.171950 5.591884 13.846713 4.699459 42 H 6.387743 3.221642 2.148695 13.043357 3.915947 43 H 3.348770 7.282149 8.627453 7.722169 5.747029 44 H 7.240181 2.096562 2.144317 12.328346 4.891200 45 H 4.095039 8.302704 9.955832 5.620066 7.044281 46 H 2.439313 6.070657 8.223429 5.636789 4.841400 47 H 5.828647 9.780445 11.619134 3.483948 8.844199 48 H 4.828813 7.990333 10.192814 3.483508 7.232023 11 12 13 14 15 11 C 0.000000 12 C 2.538271 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890904 3.053863 0.000000 15 C 1.500173 2.876678 3.848339 2.482303 0.000000 16 C 3.166210 3.065170 1.390070 3.838188 4.484124 17 C 3.538680 3.648950 1.392209 3.573291 4.871561 18 C 3.660040 4.401530 5.861303 4.259337 2.213818 19 C 4.436959 4.368953 2.443202 4.849397 5.816468 20 C 4.712736 4.803816 2.431764 4.633088 6.126477 21 C 4.793302 2.523224 3.432256 5.994420 5.377192 22 C 3.901908 4.474052 6.137322 4.769761 2.429245 23 C 5.049989 5.066193 2.783843 5.155507 6.497264 24 C 4.920033 5.545505 6.994395 5.290151 3.574138 25 C 5.581893 3.464106 3.998207 6.491668 6.157274 26 C 6.148226 6.642093 8.275886 6.582596 4.716051 27 C 5.194218 5.858339 7.019186 5.293110 4.109436 28 C 7.334990 7.787919 9.378134 7.641114 5.960169 29 C 6.552633 7.128874 8.285206 6.557617 5.491143 30 C 7.512737 8.005008 9.386597 7.634159 6.288137 31 C 8.884450 9.334641 10.684511 8.932037 7.696546 32 H 1.090399 2.801875 2.632336 2.152491 2.108864 33 H 2.847037 1.088493 3.444000 4.169689 2.625813 34 H 2.715827 1.085470 2.893234 4.193722 3.015677 35 H 2.153325 4.161705 3.516789 1.086999 2.720666 36 H 2.163784 4.222156 2.678456 1.088682 3.432408 37 H 2.157582 4.687468 3.994212 1.088447 2.727138 38 H 3.217931 2.428215 2.676499 3.756508 3.736839 39 H 3.718747 3.897133 2.125242 3.561651 4.885982 40 H 5.153797 5.039871 3.415773 5.639965 6.466157 41 H 5.587937 5.716723 3.414003 5.323908 6.974930 42 H 4.944825 2.859056 3.758614 6.230490 5.517233 43 H 4.933333 5.330111 7.130685 5.814599 3.485154 44 H 6.436051 4.443753 4.779771 7.212175 7.011276 45 H 6.334665 6.772716 8.533207 6.911497 4.843299 46 H 4.540586 5.304003 6.188289 4.506115 3.702655 47 H 8.272254 8.666204 10.353238 8.624311 6.853508 48 H 7.012698 7.594173 8.542554 6.864670 6.119967 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619217 6.743741 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749483 1.388180 8.081500 2.420999 0.000000 21 C 3.411192 4.181970 6.837487 4.138595 4.803809 22 C 6.632010 7.218707 1.368586 7.986012 8.492542 23 C 2.357765 2.379759 8.595505 1.383266 1.382079 24 C 7.888503 7.715619 1.466493 9.231791 9.083894 25 C 4.525961 4.134933 7.348153 5.119649 4.765488 26 C 9.090203 9.062563 2.502832 10.451143 10.430099 27 C 8.093155 7.501508 2.474531 9.380375 8.865604 28 C 10.282694 10.052192 3.768503 11.633549 11.429612 29 C 9.409091 8.664328 3.750662 10.677768 10.015419 30 C 10.430332 9.878521 4.258800 11.741195 11.246244 31 C 11.773280 11.093255 5.685438 13.068092 12.448800 32 H 2.762547 3.831381 4.305308 3.980935 4.797672 33 H 4.117854 4.453413 3.632038 5.440119 5.703948 34 H 2.948166 4.200643 4.652258 4.234415 5.202573 35 H 4.557073 3.782170 4.045585 5.572166 4.940083 36 H 3.380209 2.937133 5.318561 4.155155 3.786872 37 H 4.559453 4.569073 4.300678 5.513000 5.517435 38 H 3.949046 2.841758 4.896185 4.994366 4.150331 39 H 3.343374 1.079620 6.517728 3.859915 2.142392 40 H 2.146494 3.859172 8.638275 1.078888 3.402966 41 H 3.828962 2.159402 8.837531 3.391557 1.079593 42 H 3.353969 4.695491 7.066795 4.018128 5.210595 43 H 7.544374 8.250337 2.210335 8.890071 9.512601 44 H 5.393436 4.647779 8.085988 5.858486 5.159878 45 H 9.205927 9.448189 2.733118 10.573921 10.793925 46 H 7.340187 6.554542 2.660496 8.578696 7.902858 47 H 11.206794 11.074434 4.640827 12.568425 12.452214 48 H 9.752066 8.752538 4.615230 10.962283 10.065311 21 22 23 24 25 21 C 0.000000 22 C 6.794867 0.000000 23 C 4.761400 8.801252 0.000000 24 C 7.897740 2.531739 9.738484 0.000000 25 C 2.087251 7.657528 5.201911 8.123930 0.000000 26 C 8.912087 3.017555 11.033373 1.399133 9.211169 27 C 8.144779 3.765024 9.693195 1.398743 8.035540 28 C 9.995960 4.397306 12.130003 2.417581 10.092706 29 C 9.315953 4.943853 10.919486 2.418359 9.027969 30 C 10.183241 5.202022 12.082828 2.792498 10.012861 31 C 11.438735 6.605203 13.347827 4.219156 11.126501 32 H 4.767296 4.221140 4.829878 5.677534 5.908267 33 H 3.238136 3.781282 6.088226 4.663594 3.880105 34 H 2.642263 4.407059 5.187303 5.938893 4.126776 35 H 6.316348 4.846945 5.700836 4.826874 6.494385 36 H 5.972328 5.788617 4.296138 6.344580 6.424872 37 H 6.863769 4.692643 5.909356 5.329421 7.510092 38 H 3.744352 5.590726 5.039705 5.600769 3.221233 39 H 4.667699 7.183082 3.362911 7.319389 4.212415 40 H 4.590469 8.503292 2.156441 9.960126 5.817964 41 H 5.634739 9.354096 2.137071 9.741043 5.273038 42 H 1.077113 6.822949 4.896180 8.239797 3.143660 43 H 7.510853 1.076284 9.768632 2.937797 8.441423 44 H 3.128142 8.504661 5.726861 8.733885 1.077067 45 H 8.999172 2.718881 11.276395 2.156665 9.516384 46 H 7.569864 4.027597 8.793596 2.139526 7.358855 47 H 10.826073 5.055034 13.115518 3.397024 10.980493 48 H 9.690845 5.882256 11.071049 3.398115 9.190800 26 27 28 29 30 26 C 0.000000 27 C 2.409106 0.000000 28 C 1.381122 2.782176 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708768 3.708876 2.447010 2.446644 1.426658 32 H 6.798881 6.118557 8.060093 7.492985 8.367609 33 H 5.703088 5.019517 6.813423 6.250678 7.053993 34 H 6.926610 6.458869 8.164651 7.770879 8.541764 35 H 6.179467 4.576037 7.105025 5.757895 6.928366 36 H 7.654731 6.269200 8.695730 7.498886 8.631325 37 H 6.517797 5.458084 7.591090 6.698868 7.673540 38 H 6.893574 5.307825 7.760148 6.386335 7.542517 39 H 8.694936 6.927739 9.576780 7.998553 9.270906 40 H 11.122744 10.214106 12.353518 11.538787 12.548561 41 H 11.112805 9.389668 12.037528 10.459776 11.744319 42 H 9.189222 8.640673 10.351910 9.866887 10.664732 43 H 2.907827 4.307811 4.240818 5.305466 5.281130 44 H 9.823910 8.506149 10.604157 9.391004 10.408740 45 H 1.080614 3.394026 2.125301 3.863583 3.378794 46 H 3.383169 1.079579 3.861668 2.140775 3.386907 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764338 0.000000 33 H 8.372365 3.318444 0.000000 34 H 9.911837 2.561012 1.772583 0.000000 35 H 8.163814 3.051389 4.246990 4.686941 0.000000 36 H 9.900561 2.502252 4.720190 4.512599 1.770709 37 H 8.970836 2.478028 4.895066 4.821553 1.768281 38 H 8.715547 4.021782 2.545516 3.482429 3.454948 39 H 10.417520 4.279218 4.488035 4.651784 3.449016 40 H 13.901889 4.516219 6.118418 4.701561 6.455062 41 H 12.882395 5.766750 6.551515 6.203975 5.486509 42 H 11.966166 4.685984 3.630048 2.540459 6.708433 43 H 6.613990 5.154434 4.596498 5.166916 5.905077 44 H 11.435190 6.842524 4.767328 5.174758 7.103099 45 H 4.570225 6.834368 5.857830 6.893516 6.666033 46 H 4.584429 5.546685 4.583274 6.002865 3.685584 47 H 2.667837 8.937473 7.673762 8.976919 8.132700 48 H 2.667356 8.015643 6.771076 8.334002 5.953200 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935834 4.793016 0.000000 39 H 3.063020 4.609913 2.380274 0.000000 40 H 4.976339 6.180877 5.966166 4.938723 0.000000 41 H 4.437155 6.202114 4.704958 2.493162 4.286208 42 H 6.206787 6.988932 4.556946 5.337477 4.234662 43 H 6.830249 5.665609 6.565837 8.234528 9.341563 44 H 7.102233 8.264603 3.738047 4.568025 6.585549 45 H 7.990414 6.770934 7.381369 9.192157 11.158494 46 H 5.410966 4.801589 4.454067 5.926684 9.462249 47 H 9.691098 8.522413 8.767316 10.625012 13.251767 48 H 7.718650 7.074566 6.512762 7.983263 11.878967 41 42 43 44 45 41 H 0.000000 42 H 6.127765 0.000000 43 H 10.392977 7.469444 0.000000 44 H 5.467092 4.156406 9.292249 0.000000 45 H 11.550032 9.157096 2.243628 10.206193 0.000000 46 H 8.379769 8.124840 4.776826 7.802120 4.282163 47 H 13.082076 11.137215 4.688188 11.499501 2.448150 48 H 10.403654 10.326686 6.323731 9.445974 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901093 0.0620184 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3316681256 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2918526451 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.chk" B after Tr= 0.000000 0.000003 -0.000001 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2933. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 2801 2615. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2933. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2230 2067. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 5 cycles NFock= 5 Conv=0.22D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000722 -0.000003466 -0.000002118 2 9 0.000000349 -0.000003267 -0.000000867 3 9 0.000000280 0.000000058 -0.000000421 4 8 -0.000000124 0.000001059 0.000000736 5 7 0.000000047 -0.000001256 0.000003065 6 7 0.000000363 0.000000067 -0.000001467 7 7 -0.000001022 -0.000000612 0.000003657 8 7 -0.000001040 -0.000002145 0.000005081 9 7 -0.000000253 0.000004950 0.000000289 10 6 0.000000112 -0.000000146 -0.000000147 11 6 0.000000344 -0.000000524 -0.000001761 12 6 -0.000000246 -0.000001536 0.000001368 13 6 -0.000000025 -0.000000235 -0.000000236 14 6 0.000000611 0.000000911 -0.000003217 15 6 0.000000216 -0.000000964 -0.000001596 16 6 -0.000000029 -0.000001889 -0.000000457 17 6 -0.000000129 0.000001415 0.000000158 18 6 0.000000211 -0.000000791 -0.000001302 19 6 0.000000638 -0.000001639 -0.000000457 20 6 -0.000000160 0.000001513 0.000000067 21 6 -0.000001017 -0.000003067 0.000003477 22 6 0.000000596 -0.000002281 -0.000001601 23 6 -0.000000193 -0.000000002 -0.000000741 24 6 0.000000327 0.000000489 -0.000000843 25 6 -0.000000887 -0.000000420 0.000005621 26 6 0.000000308 -0.000000244 -0.000000966 27 6 0.000000033 0.000002356 -0.000000874 28 6 0.000000163 0.000000901 -0.000000607 29 6 -0.000000197 0.000003430 -0.000000247 30 6 -0.000000050 0.000002842 -0.000000377 31 6 -0.000000669 0.000003481 0.000000298 32 1 0.000000664 -0.000001755 -0.000002481 33 1 -0.000000264 -0.000001639 0.000001716 34 1 0.000000059 -0.000003136 0.000000726 35 1 0.000000439 0.000002203 -0.000002604 36 1 0.000000627 0.000001372 -0.000003143 37 1 0.000000871 0.000000750 -0.000004399 38 1 -0.000000583 0.000001461 0.000001946 39 1 -0.000000288 0.000002625 0.000000502 40 1 0.000000324 -0.000002893 -0.000001043 41 1 -0.000000224 0.000002792 0.000000207 42 1 -0.000000321 -0.000004152 0.000003124 43 1 0.000000597 -0.000003411 -0.000001695 44 1 -0.000001299 0.000000404 0.000006191 45 1 0.000000403 -0.000001611 -0.000001376 46 1 -0.000000030 0.000002835 -0.000000532 47 1 0.000000094 0.000000336 -0.000000712 48 1 -0.000000349 0.000004831 0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006191 RMS 0.000001822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000082 Search for a local minimum. Step number 269 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 269 DE= 1.55D-11 DEPred=-4.45D-11 R=-3.47D-01 Trust test=-3.47D-01 RLast= 2.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-8.36493865D-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: 0.63028 0.36972 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002463 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 -0.00000 -0.00000 -0.00000 -0.00000 3.29415 R2 3.23189 0.00000 -0.00000 0.00000 -0.00000 3.23189 R3 2.55474 -0.00000 -0.00000 -0.00000 -0.00000 2.55474 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65791 -0.00000 -0.00000 -0.00000 -0.00000 2.65791 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55154 -0.00000 -0.00000 -0.00000 -0.00000 2.55154 R8 2.73099 -0.00000 -0.00000 -0.00000 -0.00000 2.73099 R9 2.53000 0.00000 0.00000 0.00000 0.00000 2.53000 R10 2.44779 0.00000 0.00000 0.00000 0.00000 2.44779 R11 2.59995 0.00000 0.00000 -0.00000 0.00000 2.59995 R12 2.49499 0.00000 0.00000 -0.00000 0.00000 2.49499 R13 2.49663 -0.00000 -0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 0.00000 0.00000 -0.00000 0.00000 2.55516 R15 2.19130 0.00000 0.00000 0.00000 0.00000 2.19130 R16 2.93563 -0.00000 0.00000 0.00000 0.00000 2.93563 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83492 0.00000 0.00000 0.00000 0.00000 2.83492 R21 2.06056 -0.00000 -0.00000 -0.00000 -0.00000 2.06056 R22 2.05695 -0.00000 0.00000 -0.00000 -0.00000 2.05695 R23 2.05124 -0.00000 -0.00000 -0.00000 -0.00000 2.05124 R24 2.62685 0.00000 0.00000 0.00000 0.00000 2.62685 R25 2.63089 0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05413 0.00000 -0.00000 0.00000 0.00000 2.05413 R27 2.05731 -0.00000 -0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60850 -0.00000 -0.00000 -0.00000 -0.00000 2.60849 R30 2.62328 0.00000 0.00000 0.00000 0.00000 2.62328 R31 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R32 2.58625 -0.00000 0.00000 -0.00000 -0.00000 2.58625 R33 2.77127 0.00000 0.00000 0.00000 0.00000 2.77127 R34 2.61399 0.00000 0.00000 0.00000 0.00000 2.61399 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61175 -0.00000 -0.00000 -0.00000 -0.00000 2.61175 R37 2.04014 0.00000 0.00000 0.00000 0.00000 2.04014 R38 2.03545 0.00000 -0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 -0.00000 -0.00000 -0.00000 2.03388 R40 2.64398 0.00000 0.00000 -0.00000 0.00000 2.64398 R41 2.64324 0.00000 0.00000 0.00000 0.00000 2.64324 R42 2.03536 -0.00000 -0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 -0.00000 -0.00000 -0.00000 -0.00000 2.60994 R44 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R45 2.61161 -0.00000 -0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 -0.00000 -0.00000 -0.00000 -0.00000 2.04011 R47 2.64378 0.00000 0.00000 0.00000 0.00000 2.64378 R48 2.04131 -0.00000 -0.00000 -0.00000 -0.00000 2.04131 R49 2.64145 -0.00000 -0.00000 0.00000 0.00000 2.64145 R50 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R51 2.69599 -0.00000 -0.00000 -0.00000 -0.00000 2.69599 A1 1.56033 0.00000 0.00000 0.00000 0.00000 1.56033 A2 1.86440 -0.00000 -0.00000 -0.00000 -0.00000 1.86440 A3 2.09306 0.00000 -0.00000 0.00000 -0.00000 2.09306 A4 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A5 2.26836 -0.00000 -0.00000 -0.00000 -0.00000 2.26836 A6 1.95327 0.00000 0.00000 0.00000 0.00000 1.95327 A7 1.79047 -0.00000 -0.00000 -0.00000 -0.00000 1.79047 A8 1.79172 -0.00000 -0.00000 -0.00000 -0.00000 1.79172 A9 1.87204 -0.00000 -0.00000 -0.00000 -0.00000 1.87204 A10 1.89699 0.00000 0.00000 0.00000 0.00000 1.89699 A11 1.92939 0.00000 0.00000 0.00000 0.00000 1.92939 A12 1.92145 -0.00000 0.00000 0.00000 0.00000 1.92145 A13 1.91219 0.00000 -0.00000 -0.00000 -0.00000 1.91219 A14 1.93088 0.00000 -0.00000 0.00000 0.00000 1.93088 A15 1.93906 0.00000 -0.00000 0.00000 -0.00000 1.93906 A16 1.94826 -0.00000 0.00000 0.00000 0.00000 1.94826 A17 1.85396 -0.00000 -0.00000 0.00000 -0.00000 1.85396 A18 1.92373 -0.00000 -0.00000 -0.00000 -0.00000 1.92373 A19 1.91261 0.00000 -0.00000 -0.00000 -0.00000 1.91261 A20 1.88394 0.00000 0.00000 0.00000 0.00000 1.88394 A21 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A22 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A23 1.88101 -0.00000 -0.00000 -0.00000 -0.00000 1.88101 A24 1.89125 -0.00000 0.00000 0.00000 0.00000 1.89125 A25 1.95427 -0.00000 -0.00000 -0.00000 -0.00000 1.95427 A26 1.90673 0.00000 -0.00000 -0.00000 -0.00000 1.90673 A27 2.13819 0.00000 0.00000 0.00000 0.00000 2.13819 A28 2.11118 -0.00000 -0.00000 -0.00000 -0.00000 2.11118 A29 2.03382 -0.00000 -0.00000 -0.00000 -0.00000 2.03382 A30 1.91725 0.00000 0.00000 0.00000 0.00000 1.91725 A31 1.93000 -0.00000 -0.00000 -0.00000 -0.00000 1.93000 A32 1.92164 -0.00000 -0.00000 -0.00000 -0.00000 1.92164 A33 1.90154 0.00000 0.00000 0.00000 0.00000 1.90154 A34 1.89801 0.00000 0.00000 0.00000 0.00000 1.89801 A35 1.89487 0.00000 0.00000 0.00000 0.00000 1.89487 A36 1.98688 -0.00000 -0.00000 -0.00000 -0.00000 1.98688 A37 2.11701 0.00000 -0.00000 0.00000 0.00000 2.11701 A38 2.17928 -0.00000 0.00000 -0.00000 -0.00000 2.17928 A39 2.07532 0.00000 0.00000 -0.00000 0.00000 2.07532 A40 2.04814 -0.00000 0.00000 0.00000 0.00000 2.04815 A41 2.15969 -0.00000 -0.00000 -0.00000 -0.00000 2.15969 A42 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A43 2.06007 -0.00000 -0.00000 -0.00000 -0.00000 2.06007 A44 2.09382 -0.00000 -0.00000 -0.00000 -0.00000 2.09382 A45 2.00006 0.00000 -0.00000 0.00000 -0.00000 2.00006 A46 2.07577 0.00000 0.00000 0.00000 0.00000 2.07577 A47 2.20735 -0.00000 -0.00000 -0.00000 -0.00000 2.20735 A48 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 A49 2.11342 0.00000 0.00000 0.00000 0.00000 2.11342 A50 2.12580 -0.00000 -0.00000 -0.00000 -0.00000 2.12580 A51 2.06677 -0.00000 -0.00000 -0.00000 -0.00000 2.06677 A52 2.12228 -0.00000 -0.00000 -0.00000 -0.00000 2.12228 A53 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A54 1.92590 -0.00000 -0.00000 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2.07370 0.00000 0.00000 -0.00000 0.00000 2.07370 A74 2.10040 0.00000 -0.00000 0.00000 -0.00000 2.10040 A75 2.09040 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A76 2.09970 0.00000 -0.00000 0.00000 0.00000 2.09970 A77 2.09308 0.00000 0.00000 0.00000 0.00000 2.09308 A78 2.08984 -0.00000 -0.00000 -0.00000 -0.00000 2.08984 A79 2.10072 0.00000 -0.00000 0.00000 0.00000 2.10072 A80 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A81 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A82 2.09419 -0.00000 -0.00000 -0.00000 -0.00000 2.09419 A83 2.09518 -0.00000 0.00000 -0.00000 -0.00000 2.09518 A84 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 A85 3.14203 -0.00000 -0.00000 -0.00000 -0.00000 3.14202 D1 0.00568 0.00000 0.00000 0.00000 0.00000 0.00568 D2 -3.13061 0.00000 0.00000 0.00000 0.00000 -3.13061 D3 -0.00497 -0.00000 -0.00000 -0.00000 -0.00000 -0.00497 D4 3.13807 -0.00000 0.00000 -0.00000 0.00000 3.13808 D5 -2.89022 0.00000 -0.00000 -0.00000 -0.00000 -2.89022 D6 -0.81325 -0.00000 -0.00000 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3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00103 0.00000 -0.00000 0.00000 -0.00000 -0.00103 D117 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D118 -3.13993 0.00000 -0.00000 0.00000 -0.00000 -3.13993 D119 3.13902 0.00000 0.00000 -0.00000 0.00000 3.13902 D120 -0.00116 0.00000 0.00000 -0.00000 0.00000 -0.00116 D121 0.00057 0.00000 -0.00000 0.00000 -0.00000 0.00057 D122 3.14076 0.00000 0.00000 -0.00000 0.00000 3.14076 D123 3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 D124 -0.00141 0.00000 0.00000 -0.00000 0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.762208D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747130 -1.563772 2.599357 2 9 0 -3.557642 -0.956609 1.729435 3 9 0 -6.923130 -0.957279 -1.513400 4 8 0 -0.782901 0.324079 -1.209764 5 7 0 -2.191441 1.985877 0.816333 6 7 0 1.565465 -1.040962 0.233175 7 7 0 -1.983723 2.729468 -0.291375 8 7 0 -3.807496 3.454277 0.812046 9 7 0 8.668224 0.759175 -1.745509 10 6 0 -1.504157 -0.181156 -0.113049 11 6 0 -0.862872 -1.542497 0.272664 12 6 0 -1.381597 0.814057 1.060319 13 6 0 -2.968660 -0.393866 -0.487143 14 6 0 -0.774671 -2.470220 -0.935754 15 6 0 0.493707 -1.360425 0.886717 16 6 0 -3.929640 -0.773777 0.442633 17 6 0 -3.407233 -0.212318 -1.795937 18 6 0 2.658687 -0.932244 1.061402 19 6 0 -5.260512 -0.969850 0.133253 20 6 0 -4.733910 -0.398512 -2.159671 21 6 0 -3.287260 2.421199 1.450453 22 6 0 2.399403 -1.179313 2.382295 23 6 0 -5.637025 -0.774499 -1.183372 24 6 0 3.956219 -0.572928 0.480106 25 6 0 -2.977913 3.597056 -0.246096 26 6 0 5.120897 -0.526550 1.254023 27 6 0 4.038264 -0.268014 -0.882530 28 6 0 6.333167 -0.183618 0.688075 29 6 0 5.245817 0.075532 -1.460228 30 6 0 6.401971 0.119888 -0.675901 31 6 0 7.652155 0.472734 -1.265723 32 1 0 -1.515929 -1.984384 1.025806 33 1 0 -0.339404 1.116158 1.146252 34 1 0 -1.705982 0.376736 1.999345 35 1 0 -0.102078 -2.047200 -1.677535 36 1 0 -1.756508 -2.606823 -1.385824 37 1 0 -0.393721 -3.443811 -0.632909 38 1 0 -1.027706 1.259991 -1.300219 39 1 0 -2.679606 0.076282 -2.539474 40 1 0 -5.971673 -1.260259 0.890822 41 1 0 -5.066796 -0.256803 -3.176837 42 1 0 -3.654536 1.967375 2.355619 43 1 0 3.074141 -1.158212 3.220550 44 1 0 -3.100047 4.356489 -1.000032 45 1 0 5.085401 -0.764435 2.307530 46 1 0 3.139015 -0.303889 -1.478814 47 1 0 7.227489 -0.151441 1.293070 48 1 0 5.300212 0.310115 -2.513404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433563 0.000000 3 F 8.724419 4.673594 0.000000 4 O 4.518228 4.240075 6.279847 0.000000 5 N 4.941092 3.370235 6.039760 2.975000 0.000000 6 N 2.557699 5.337803 8.666820 3.075749 4.859648 7 N 5.851992 4.488658 6.283564 2.841004 1.350219 8 N 7.008560 4.512199 5.880195 4.799378 2.183541 9 N 9.328326 12.825402 15.687269 9.476291 11.224979 10 C 3.786432 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118851 6.345016 2.384973 3.809212 12 C 3.543190 2.884120 6.361623 2.398289 1.445177 13 C 4.970137 2.361524 4.124132 2.411467 2.822463 14 C 3.954053 4.139949 6.358161 2.807714 4.993380 15 C 1.743189 4.157725 7.805931 2.976998 4.291004 16 C 5.210348 1.351913 3.580603 3.719902 3.282785 17 C 6.197077 3.606222 3.605042 2.741977 3.624109 18 C 2.533413 6.252168 9.921766 4.310576 5.665618 19 C 6.521210 2.334039 2.340068 4.850459 4.315336 20 C 7.351733 4.101246 2.350015 4.127340 4.583237 21 C 5.785869 3.400077 5.780838 4.212657 1.338818 22 C 1.710243 5.996850 10.106204 5.028930 5.791936 23 C 7.462535 3.583495 1.340296 4.976956 4.846705 24 C 3.971303 7.626673 11.067160 5.110728 6.667402 25 C 6.971851 4.997467 6.157334 4.056983 2.084033 26 C 4.692077 8.702184 12.365385 6.453576 7.744298 27 C 4.963274 8.061905 11.001147 4.868397 6.839253 28 C 6.063138 9.975473 13.460106 7.382275 8.797278 29 C 6.277399 9.420199 12.212812 6.039035 8.009054 30 C 6.748278 10.302348 13.394775 7.207571 8.919383 31 C 8.171020 11.690746 14.647362 8.436552 10.174524 32 H 2.788264 2.391654 6.061380 3.296075 4.032762 33 H 3.236371 3.872147 7.397184 2.524854 2.072510 34 H 3.184863 2.297674 6.429432 3.339645 2.055364 35 H 4.387102 4.973707 6.909531 2.511035 5.181750 36 H 4.820563 3.958804 5.425058 3.093396 5.111904 37 H 3.909429 4.666609 7.042107 3.831608 5.900306 38 H 5.131314 4.526886 6.302202 0.971618 2.522099 39 H 6.390609 4.478994 4.486488 2.329597 3.891825 40 H 6.939275 2.573523 2.603335 5.817727 4.983283 41 H 8.299056 5.180616 2.589144 4.749585 5.407651 42 H 5.648281 2.991852 5.848642 4.864017 2.123768 43 H 2.442404 6.800339 11.063276 6.058188 6.587253 44 H 7.925015 5.990692 6.566250 4.655478 3.121625 45 H 4.420939 8.664486 12.603234 6.927712 7.920879 46 H 4.892842 7.454135 10.083396 3.980975 6.238950 47 H 6.759891 10.823944 14.448725 8.405751 9.670142 48 H 7.098052 9.902921 12.329492 6.221249 8.367807 6 7 8 9 10 6 N 0.000000 7 N 5.204617 0.000000 8 N 7.029294 2.251452 0.000000 9 N 7.589787 10.929801 13.017229 0.000000 10 C 3.206511 2.955252 4.401994 10.345360 0.000000 11 C 2.479903 4.452430 5.824903 10.010620 1.553470 12 C 3.579168 2.420420 3.594076 10.434299 1.543458 13 C 4.636365 3.280799 4.147257 11.761380 1.526422 14 C 2.980840 5.377154 6.881315 10.012640 2.539450 15 C 1.295314 4.924712 6.456569 8.845566 2.526196 16 C 5.505583 4.074075 4.245919 12.878047 2.557919 17 C 5.434305 3.597803 4.517267 12.114578 2.540626 18 C 1.375832 6.065485 7.817625 6.845012 4.390072 19 C 6.827079 4.960102 4.705839 14.160825 3.846155 20 C 6.769090 4.564900 4.953113 13.458416 3.829779 21 C 6.084182 2.197318 1.321159 12.486396 3.520831 22 C 2.309396 6.452820 7.903255 7.752071 4.739287 23 C 7.345302 5.140044 5.021097 14.398204 4.310249 24 C 2.448619 6.839877 8.752362 5.378741 5.506453 25 C 6.510238 1.320293 1.352130 12.080328 4.057653 26 C 3.734682 7.966526 9.785629 4.820146 6.773442 27 C 2.820812 6.752680 8.847768 4.820413 5.596255 28 C 4.865487 8.866570 10.774168 3.501954 7.878163 29 C 4.202281 7.789470 9.926813 3.501660 6.887882 30 C 5.056261 8.790770 10.842755 2.586243 7.931852 31 C 6.448703 9.944464 12.022077 1.159586 9.251717 32 H 3.318629 4.916727 5.905591 10.905241 2.132782 33 H 3.019173 2.715387 4.195969 9.467158 2.150700 34 H 3.978894 3.295434 3.911176 11.036047 2.194125 35 H 2.728374 5.317761 7.084800 9.208613 2.809904 36 H 4.013550 5.452105 6.765658 10.960581 2.750908 37 H 3.219036 6.383895 7.831051 10.050961 3.485432 38 H 3.790807 2.022646 4.123564 9.719062 1.926988 39 H 5.191959 3.546490 4.890365 11.396050 2.708411 40 H 7.568953 5.763615 5.188133 15.011827 4.704352 41 H 7.498665 5.171947 5.591882 13.846721 4.699460 42 H 6.387744 3.221642 2.148695 13.043367 3.915947 43 H 3.348770 7.282147 8.627449 7.722168 5.747028 44 H 7.240185 2.096561 2.144317 12.328366 4.891199 45 H 4.095042 8.302662 9.955784 5.620065 7.044266 46 H 2.439312 6.070726 8.223495 5.636788 4.841428 47 H 5.828649 9.780416 11.619100 3.483948 8.844190 48 H 4.828814 7.990394 10.192876 3.483507 7.232046 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053864 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166210 3.065171 1.390071 3.838189 4.484124 17 C 3.538680 3.648951 1.392209 3.573292 4.871562 18 C 3.660040 4.401530 5.861304 4.259336 2.213818 19 C 4.436959 4.368954 2.443201 4.849398 5.816468 20 C 4.712737 4.803817 2.431764 4.633090 6.126478 21 C 4.793301 2.523224 3.432255 5.994420 5.377192 22 C 3.901908 4.474049 6.137321 4.769762 2.429245 23 C 5.049990 5.066194 2.783843 5.155509 6.497265 24 C 4.920034 5.545508 6.994397 5.290151 3.574139 25 C 5.581892 3.464106 3.998206 6.491668 6.157275 26 C 6.148228 6.642076 8.275881 6.582605 4.716052 27 C 5.194219 5.858365 7.019199 5.293098 4.109438 28 C 7.334992 7.787908 9.378131 7.641121 5.960170 29 C 6.552634 7.128898 8.285220 6.557606 5.491145 30 C 7.512739 8.005015 9.386602 7.634158 6.288138 31 C 8.884452 9.334648 10.684517 8.932035 7.696548 32 H 1.090399 2.801876 2.632335 2.152491 2.108865 33 H 2.847037 1.088493 3.444001 4.169689 2.625813 34 H 2.715827 1.085470 2.893234 4.193722 3.015676 35 H 2.153325 4.161707 3.516795 1.086999 2.720663 36 H 2.163783 4.222155 2.678455 1.088682 3.432408 37 H 2.157582 4.687468 3.994211 1.088447 2.727140 38 H 3.217930 2.428216 2.676498 3.756506 3.736839 39 H 3.718748 3.897133 2.125242 3.561652 4.885983 40 H 5.153797 5.039873 3.415774 5.639966 6.466158 41 H 5.587938 5.716723 3.414003 5.323909 6.974931 42 H 4.944825 2.859055 3.758614 6.230490 5.517232 43 H 4.933333 5.330107 7.130684 5.814600 3.485154 44 H 6.436050 4.443752 4.779769 7.212174 7.011276 45 H 6.334667 6.772684 8.533195 6.911514 4.843301 46 H 4.540587 5.304049 6.188313 4.506090 3.702656 47 H 8.272256 8.666183 10.353231 8.624324 6.853509 48 H 7.012700 7.594210 8.542575 6.864652 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619217 6.743742 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081501 2.420999 0.000000 21 C 3.411192 4.181968 6.837486 4.138594 4.803808 22 C 6.632008 7.218706 1.368586 7.986011 8.492541 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888505 7.715623 1.466493 9.231793 9.083897 25 C 4.525960 4.134931 7.348154 5.119648 4.765487 26 C 9.090198 9.062560 2.502832 10.451139 10.430097 27 C 8.093167 7.501522 2.474532 9.380385 8.865616 28 C 10.282691 10.052190 3.768504 11.633546 11.429612 29 C 9.409103 8.664342 3.750663 10.677779 10.015432 30 C 10.430337 9.878528 4.258800 11.741200 11.246250 31 C 11.773285 11.093263 5.685438 13.068097 12.448808 32 H 2.762546 3.831381 4.305309 3.980934 4.797672 33 H 4.117855 4.453414 3.632037 5.440120 5.703949 34 H 2.948167 4.200643 4.652258 4.234416 5.202573 35 H 4.557077 3.782177 4.045581 5.572171 4.940091 36 H 3.380210 2.937131 5.318560 4.155157 3.786872 37 H 4.559451 4.569073 4.300681 5.512997 5.517434 38 H 3.949046 2.841756 4.896186 4.994365 4.150330 39 H 3.343374 1.079620 6.517730 3.859914 2.142392 40 H 2.146494 3.859172 8.638276 1.078888 3.402966 41 H 3.828962 2.159402 8.837532 3.391557 1.079593 42 H 3.353969 4.695491 7.066793 4.018129 5.210596 43 H 7.544372 8.250337 2.210335 8.890069 9.512601 44 H 5.393435 4.647777 8.085989 5.858484 5.159875 45 H 9.205916 9.448180 2.733118 10.573911 10.793917 46 H 7.340207 6.554564 2.660497 8.578714 7.902877 47 H 11.206787 11.074429 4.640827 12.568419 12.452210 48 H 9.752084 8.752559 4.615230 10.962299 10.065331 21 22 23 24 25 21 C 0.000000 22 C 6.794862 0.000000 23 C 4.761399 8.801252 0.000000 24 C 7.897744 2.531739 9.738486 0.000000 25 C 2.087250 7.657524 5.201909 8.123936 0.000000 26 C 8.912065 3.017553 11.033370 1.399133 9.211146 27 C 8.144813 3.765025 9.693206 1.398743 8.035581 28 C 9.995945 4.397305 12.130002 2.417581 10.092690 29 C 9.315987 4.943854 10.919498 2.418359 9.028011 30 C 10.183251 5.202022 12.082833 2.792498 10.012874 31 C 11.438747 6.605202 13.347834 4.219155 11.126517 32 H 4.767295 4.221141 4.829878 5.677535 5.908266 33 H 3.238136 3.781277 6.088228 4.663597 3.880106 34 H 2.642262 4.407055 5.187304 5.938895 4.126775 35 H 6.316351 4.846943 5.700842 4.826869 6.494388 36 H 5.972326 5.788618 4.296139 6.344578 6.424868 37 H 6.863768 4.692649 5.909354 5.329424 7.510092 38 H 3.744354 5.590724 5.039704 5.600773 3.221235 39 H 4.667697 7.183081 3.362910 7.319393 4.212413 40 H 4.590468 8.503291 2.156440 9.960128 5.817963 41 H 5.634737 9.354096 2.137071 9.741046 5.273036 42 H 1.077113 6.822942 4.896181 8.239799 3.143660 43 H 7.510848 1.076284 9.768632 2.937797 8.441420 44 H 3.128142 8.504657 5.726859 8.733891 1.077067 45 H 8.999128 2.718878 11.276387 2.156665 9.516336 46 H 7.569923 4.027600 8.793613 2.139527 7.358926 47 H 10.826042 5.055032 13.115513 3.397024 10.980460 48 H 9.690899 5.882258 11.071067 3.398115 9.190867 26 27 28 29 30 26 C 0.000000 27 C 2.409107 0.000000 28 C 1.381122 2.782177 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798884 6.118557 8.060095 7.492985 8.367611 33 H 5.703068 5.019548 6.813409 6.250706 7.054001 34 H 6.926595 6.458891 8.164640 7.770900 8.541769 35 H 6.179472 4.576020 7.105028 5.757881 6.928361 36 H 7.654739 6.269187 8.695736 7.498874 8.631322 37 H 6.517817 5.458066 7.591106 6.698852 7.673541 38 H 6.893562 5.307854 7.760140 6.386363 7.542526 39 H 8.694933 6.927754 9.576779 7.998568 9.270913 40 H 11.122741 10.214116 12.353516 11.538798 12.548565 41 H 11.112802 9.389680 12.037528 10.459789 11.744326 42 H 9.189200 8.640703 10.351893 9.866916 10.664739 43 H 2.907823 4.307813 4.240815 5.305467 5.281129 44 H 9.823886 8.506193 10.604141 9.391050 10.408755 45 H 1.080614 3.394026 2.125301 3.863584 3.378793 46 H 3.383169 1.079579 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764338 0.000000 33 H 8.372373 3.318445 0.000000 34 H 9.911842 2.561013 1.772582 0.000000 35 H 8.163809 3.051389 4.246991 4.686942 0.000000 36 H 9.900557 2.502253 4.720189 4.512599 1.770709 37 H 8.970836 2.478026 4.895067 4.821553 1.768282 38 H 8.715558 4.021781 2.545519 3.482430 3.454949 39 H 10.417528 4.279218 4.488035 4.651783 3.449024 40 H 13.901894 4.516219 6.118420 4.701563 6.455067 41 H 12.882403 5.766750 6.551516 6.203975 5.486516 42 H 11.966175 4.685984 3.630047 2.540457 6.708435 43 H 6.613988 5.154435 4.596494 5.166913 5.905074 44 H 11.435208 6.842523 4.767329 5.174756 7.103102 45 H 4.570224 6.834373 5.857790 6.893485 6.666045 46 H 4.584428 5.546683 4.583329 6.002903 3.685554 47 H 2.667837 8.937476 7.673737 8.976899 8.132708 48 H 2.667356 8.015642 6.771119 8.334033 5.953180 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935827 4.793015 0.000000 39 H 3.063016 4.609914 2.380272 0.000000 40 H 4.976342 6.180874 5.966166 4.938723 0.000000 41 H 4.437154 6.202114 4.704956 2.493162 4.286208 42 H 6.206786 6.988930 4.556948 5.337476 4.234663 43 H 6.830251 5.665614 6.565836 8.234528 9.341563 44 H 7.102228 8.264602 3.738048 4.568022 6.585547 45 H 7.990430 6.770969 7.381344 9.192148 11.158485 46 H 5.410942 4.801551 4.454120 5.926709 9.462266 47 H 9.691108 8.522438 8.767299 10.625007 13.251761 48 H 7.718631 7.074539 6.512805 7.983286 11.878983 41 42 43 44 45 41 H 0.000000 42 H 6.127766 0.000000 43 H 10.392976 7.469437 0.000000 44 H 5.467088 4.156406 9.292245 0.000000 45 H 11.550025 9.157052 2.243621 10.206144 0.000000 46 H 8.379788 8.124891 4.776829 7.802195 4.282163 47 H 13.082073 11.137184 4.688184 11.499467 2.448149 48 H 10.403673 10.326733 6.323733 9.446046 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901096 0.0620183 0.0603137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3313504811 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2915350038 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-61792.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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1119. Iteration 1 A*A^-1 deviation from orthogonality is 3.56D-15 for 3306 2786. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1119. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 361 232. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55946314 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000583 -0.000003273 -0.000001957 2 9 0.000000396 -0.000003322 -0.000000831 3 9 0.000000131 0.000000048 -0.000000523 4 8 -0.000000215 0.000001377 0.000000616 5 7 -0.000000571 -0.000001841 0.000003156 6 7 0.000000297 0.000000097 -0.000001291 7 7 -0.000000708 -0.000000093 0.000003757 8 7 -0.000000744 -0.000002304 0.000005031 9 7 -0.000000447 0.000004759 0.000000392 10 6 0.000000056 -0.000000309 -0.000000005 11 6 0.000000421 -0.000000610 -0.000001814 12 6 -0.000000121 -0.000001867 0.000001319 13 6 0.000000054 -0.000000170 -0.000000105 14 6 0.000000595 0.000001013 -0.000003087 15 6 0.000000565 -0.000000992 -0.000001822 16 6 0.000000196 -0.000001714 -0.000000493 17 6 -0.000000152 0.000001423 0.000000090 18 6 0.000000244 -0.000000637 -0.000001495 19 6 0.000000263 -0.000001672 -0.000000699 20 6 -0.000000105 0.000001524 0.000000023 21 6 -0.000000728 -0.000002721 0.000003628 22 6 0.000000556 -0.000002512 -0.000001644 23 6 0.000000063 -0.000000032 -0.000000409 24 6 0.000000173 0.000000472 -0.000001004 25 6 -0.000001293 -0.000000432 0.000005284 26 6 0.000000177 -0.000000240 -0.000001041 27 6 -0.000000036 0.000002317 -0.000000544 28 6 0.000000088 0.000000838 -0.000000582 29 6 -0.000000287 0.000003424 -0.000000244 30 6 -0.000000190 0.000002693 -0.000000284 31 6 -0.000000079 0.000003910 0.000000001 32 1 0.000000616 -0.000001806 -0.000002370 33 1 -0.000000220 -0.000001617 0.000001646 34 1 0.000000027 -0.000003159 0.000000786 35 1 0.000000404 0.000002202 -0.000002582 36 1 0.000000584 0.000001339 -0.000003187 37 1 0.000000890 0.000000730 -0.000004421 38 1 -0.000000514 0.000001437 0.000001916 39 1 -0.000000261 0.000002617 0.000000473 40 1 0.000000413 -0.000002884 -0.000001016 41 1 -0.000000237 0.000002786 0.000000241 42 1 -0.000000347 -0.000004174 0.000003037 43 1 0.000000601 -0.000003419 -0.000001657 44 1 -0.000001321 0.000000411 0.000006218 45 1 0.000000404 -0.000001655 -0.000001331 46 1 -0.000000053 0.000002867 -0.000000536 47 1 0.000000159 0.000000311 -0.000000710 48 1 -0.000000326 0.000004860 0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006218 RMS 0.000001819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000033 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 270 DE= -2.73D-11 DEPred=-1.76D-11 R= 1.55D+00 Trust test= 1.55D+00 RLast= 8.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00141 0.00319 0.00343 0.00387 0.00647 Eigenvalues --- 0.00821 0.00975 0.01313 0.01481 0.01600 Eigenvalues --- 0.01780 0.01877 0.01976 0.02122 0.02128 Eigenvalues --- 0.02180 0.02184 0.02198 0.02228 0.02235 Eigenvalues --- 0.02243 0.02249 0.02256 0.02286 0.02296 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02539 0.02611 0.03158 0.03478 0.04035 Eigenvalues --- 0.04952 0.04967 0.05234 0.05365 0.05622 Eigenvalues --- 0.05676 0.05746 0.06021 0.06621 0.06863 Eigenvalues --- 0.07662 0.08260 0.08422 0.09313 0.12553 Eigenvalues --- 0.14691 0.15309 0.15495 0.15989 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16016 0.16022 Eigenvalues --- 0.16041 0.16080 0.16106 0.16548 0.17321 Eigenvalues --- 0.18207 0.20083 0.20548 0.21829 0.22174 Eigenvalues --- 0.22564 0.22815 0.23094 0.23997 0.24034 Eigenvalues --- 0.24333 0.24427 0.24739 0.24971 0.25061 Eigenvalues --- 0.25164 0.25839 0.26873 0.27283 0.27854 Eigenvalues --- 0.28705 0.29519 0.30128 0.30443 0.32264 Eigenvalues --- 0.32657 0.33203 0.33848 0.34729 0.34966 Eigenvalues --- 0.35008 0.35055 0.35303 0.35567 0.35909 Eigenvalues --- 0.35935 0.35956 0.36000 0.36027 0.36072 Eigenvalues --- 0.36150 0.36341 0.36483 0.36541 0.36845 Eigenvalues --- 0.37306 0.41563 0.41886 0.42728 0.43084 Eigenvalues --- 0.43629 0.44703 0.45404 0.46431 0.46921 Eigenvalues --- 0.47020 0.47552 0.47962 0.48194 0.48389 Eigenvalues --- 0.48684 0.49621 0.50162 0.50940 0.52758 Eigenvalues --- 0.53513 0.53767 0.56122 0.57157 0.62298 Eigenvalues --- 0.65181 0.66600 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-1.41843029D-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= 1.41320464D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003052 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29415 0.00000 0.00000 0.00000 0.00000 3.29415 R2 3.23189 0.00000 0.00000 0.00000 0.00000 3.23189 R3 2.55474 -0.00000 0.00000 0.00000 0.00000 2.55474 R4 2.53279 -0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65791 -0.00000 0.00000 0.00000 0.00000 2.65791 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55154 0.00000 0.00000 0.00000 0.00000 2.55155 R8 2.73099 0.00000 0.00000 0.00000 0.00000 2.73099 R9 2.53000 0.00000 0.00000 -0.00000 -0.00000 2.53000 R10 2.44779 -0.00000 0.00000 -0.00000 -0.00000 2.44779 R11 2.59995 -0.00000 0.00000 -0.00000 -0.00000 2.59995 R12 2.49499 0.00000 0.00000 0.00000 0.00000 2.49499 R13 2.49663 -0.00000 0.00000 -0.00000 -0.00000 2.49663 R14 2.55516 -0.00000 0.00000 -0.00000 -0.00000 2.55516 R15 2.19130 -0.00000 0.00000 -0.00000 -0.00000 2.19130 R16 2.93563 -0.00000 0.00000 -0.00000 -0.00000 2.93563 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83492 0.00000 0.00000 -0.00000 -0.00000 2.83492 R21 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R22 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 R23 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R24 2.62685 0.00000 0.00000 -0.00000 -0.00000 2.62685 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05413 -0.00000 0.00000 0.00000 0.00000 2.05413 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60849 -0.00000 0.00000 0.00000 0.00000 2.60849 R30 2.62328 0.00000 0.00000 -0.00000 -0.00000 2.62328 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58625 0.00000 0.00000 0.00000 0.00000 2.58625 R33 2.77127 -0.00000 0.00000 -0.00000 -0.00000 2.77127 R34 2.61399 0.00000 0.00000 -0.00000 -0.00000 2.61399 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R37 2.04014 -0.00000 0.00000 -0.00000 -0.00000 2.04014 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R41 2.64324 -0.00000 0.00000 -0.00000 -0.00000 2.64324 R42 2.03536 -0.00000 0.00000 -0.00000 -0.00000 2.03536 R43 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R44 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R45 2.61161 -0.00000 0.00000 -0.00000 -0.00000 2.61161 R46 2.04011 -0.00000 0.00000 0.00000 0.00000 2.04011 R47 2.64378 0.00000 0.00000 0.00000 0.00000 2.64378 R48 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R49 2.64145 0.00000 0.00000 0.00000 0.00000 2.64145 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69599 0.00000 0.00000 0.00000 0.00000 2.69599 A1 1.56033 -0.00000 0.00000 -0.00000 -0.00000 1.56033 A2 1.86440 -0.00000 0.00000 -0.00000 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0.00001 0.00001 0.00714 D103 0.00222 -0.00000 0.00000 0.00000 0.00000 0.00222 D104 -3.13415 0.00000 0.00000 0.00001 0.00001 -3.13415 D105 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D106 0.00050 0.00000 0.00000 -0.00000 -0.00000 0.00050 D107 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D108 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D109 -0.00167 0.00000 0.00000 -0.00000 -0.00000 -0.00167 D110 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14042 D111 3.13478 -0.00000 0.00000 -0.00000 -0.00000 3.13477 D112 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00399 D113 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D114 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D115 3.13999 -0.00000 0.00000 0.00000 0.00000 3.13999 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D120 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D121 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D124 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-9.107169D-12 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7432 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7102 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3519 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3403 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4065 -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) 1.4452 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3388 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2953 -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) 1.3212 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3521 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1596 -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) 1.5002 -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) 1.3901 -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) 1.0884 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3804 -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) 89.4003 -DE/DX = 0.0 ! ! A2 A(10,4,38) 106.8222 -DE/DX = 0.0 ! ! A3 A(7,5,12) 119.9237 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.5981 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.9676 -DE/DX = 0.0 ! ! A6 A(15,6,18) 111.914 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.5862 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.6579 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.2598 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.6895 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.5458 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.091 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.5602 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.6312 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.0997 -DE/DX = 0.0 ! ! A16 A(10,11,15) 111.6273 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.2238 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.2215 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.5847 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.942 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.4865 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.955 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.7741 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.3609 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.9717 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.2477 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.5091 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.9616 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.5293 -DE/DX = 0.0 ! ! A30 A(11,14,35) 109.8503 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.5806 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.1017 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.9505 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.748 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.5683 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.84 -DE/DX = 0.0 ! ! A37 A(1,15,11) 121.2956 -DE/DX = 0.0 ! ! A38 A(6,15,11) 124.8636 -DE/DX = 0.0 ! ! A39 A(2,16,13) 118.9071 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.3501 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.7411 -DE/DX = 0.0 ! ! A42 A(13,17,20) 121.9983 -DE/DX = 0.0 ! ! A43 A(13,17,39) 118.0334 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.9673 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.595 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.9329 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.472 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.1103 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0902 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7993 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4175 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5975 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.985 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.3457 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.6922 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.9609 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.2496 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.7453 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.0051 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.4439 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.3528 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.2033 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.6942 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.4367 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.869 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.7997 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6487 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.5508 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.8122 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3064 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.8807 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.8415 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.8142 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.3443 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.7713 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.304 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.9244 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.7391 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3624 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.8985 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.9668 -DE/DX = 0.0 ! ! A82 A(28,30,31) 119.9882 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.045 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 180.0165 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 180.0248 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3254 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -179.3709 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2849 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.7983 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -165.5974 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -46.5958 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 75.0064 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 173.4237 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.826 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -57.9399 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.9984 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 179.431 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 112.9481 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -128.1136 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -9.681 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.1904 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.1846 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -172.8129 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 7.5621 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.2667 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.417 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.0392 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.868 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.2184 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.4799 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.9756 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.4194 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4642 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8441 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -53.0524 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 70.4199 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -172.1611 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.1473 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -47.675 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 69.744 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 66.9743 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -169.5534 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -52.1344 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 73.791 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -45.5075 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -166.0677 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -168.9994 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 71.7021 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -48.8581 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -47.759 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -167.0575 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 72.3823 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -174.1932 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 5.7831 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 67.8094 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -112.2142 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -53.7445 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 126.2318 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.5362 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -55.7527 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.7281 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -59.7369 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 179.9742 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 59.9988 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.3898 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 61.3214 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.6541 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 105.6835 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -73.9779 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -130.348 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 49.9906 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -10.6946 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 169.644 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.3191 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.8329 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.6582 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.1445 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.9342 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.4361 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.0435 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.5862 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.6642 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.1748 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1435 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.6956 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0496 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9431 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.6723 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.3204 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.2052 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.8869 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) -179.8958 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.0121 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -176.0129 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 3.9695 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 4.092 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -175.9256 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9832 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) -0.0405 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.1453 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.7973 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.8906 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0516 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1167 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.9412 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.8902 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.4092 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.1273 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.5733 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.9379 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) 0.0287 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.0792 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) -179.9883 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.0955 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9331 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.6092 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.2283 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0003 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.9665 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.908 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0588 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) 0.0145 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.905 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.8527 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.0668 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0328 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.9522 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) 179.9998 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0808 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747130 -1.563772 2.599357 2 9 0 -3.557642 -0.956609 1.729435 3 9 0 -6.923130 -0.957279 -1.513400 4 8 0 -0.782901 0.324079 -1.209764 5 7 0 -2.191441 1.985877 0.816333 6 7 0 1.565465 -1.040962 0.233175 7 7 0 -1.983723 2.729468 -0.291375 8 7 0 -3.807496 3.454277 0.812046 9 7 0 8.668224 0.759175 -1.745509 10 6 0 -1.504157 -0.181156 -0.113049 11 6 0 -0.862872 -1.542497 0.272664 12 6 0 -1.381597 0.814057 1.060319 13 6 0 -2.968660 -0.393866 -0.487143 14 6 0 -0.774671 -2.470220 -0.935754 15 6 0 0.493707 -1.360425 0.886717 16 6 0 -3.929640 -0.773777 0.442633 17 6 0 -3.407233 -0.212318 -1.795937 18 6 0 2.658687 -0.932244 1.061402 19 6 0 -5.260512 -0.969850 0.133253 20 6 0 -4.733910 -0.398512 -2.159671 21 6 0 -3.287260 2.421199 1.450453 22 6 0 2.399403 -1.179313 2.382295 23 6 0 -5.637025 -0.774499 -1.183372 24 6 0 3.956219 -0.572928 0.480106 25 6 0 -2.977913 3.597056 -0.246096 26 6 0 5.120897 -0.526550 1.254023 27 6 0 4.038264 -0.268014 -0.882530 28 6 0 6.333167 -0.183618 0.688075 29 6 0 5.245817 0.075532 -1.460228 30 6 0 6.401971 0.119888 -0.675901 31 6 0 7.652155 0.472734 -1.265723 32 1 0 -1.515929 -1.984384 1.025806 33 1 0 -0.339404 1.116158 1.146252 34 1 0 -1.705982 0.376736 1.999345 35 1 0 -0.102078 -2.047200 -1.677535 36 1 0 -1.756508 -2.606823 -1.385824 37 1 0 -0.393721 -3.443811 -0.632909 38 1 0 -1.027706 1.259991 -1.300219 39 1 0 -2.679606 0.076282 -2.539474 40 1 0 -5.971673 -1.260259 0.890822 41 1 0 -5.066796 -0.256803 -3.176837 42 1 0 -3.654536 1.967375 2.355619 43 1 0 3.074141 -1.158212 3.220550 44 1 0 -3.100047 4.356489 -1.000032 45 1 0 5.085401 -0.764435 2.307530 46 1 0 3.139015 -0.303889 -1.478814 47 1 0 7.227489 -0.151441 1.293070 48 1 0 5.300212 0.310115 -2.513404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433563 0.000000 3 F 8.724419 4.673594 0.000000 4 O 4.518228 4.240075 6.279847 0.000000 5 N 4.941092 3.370235 6.039760 2.975000 0.000000 6 N 2.557699 5.337803 8.666820 3.075749 4.859648 7 N 5.851992 4.488658 6.283564 2.841004 1.350219 8 N 7.008560 4.512199 5.880195 4.799378 2.183541 9 N 9.328326 12.825402 15.687269 9.476291 11.224979 10 C 3.786432 2.865812 5.650541 1.406505 2.456043 11 C 2.829498 3.118851 6.345016 2.384973 3.809212 12 C 3.543190 2.884120 6.361623 2.398289 1.445177 13 C 4.970137 2.361524 4.124132 2.411467 2.822463 14 C 3.954053 4.139949 6.358161 2.807714 4.993380 15 C 1.743189 4.157725 7.805931 2.976998 4.291004 16 C 5.210348 1.351913 3.580603 3.719902 3.282785 17 C 6.197077 3.606222 3.605042 2.741977 3.624109 18 C 2.533413 6.252168 9.921766 4.310576 5.665618 19 C 6.521210 2.334039 2.340068 4.850459 4.315336 20 C 7.351733 4.101246 2.350015 4.127340 4.583237 21 C 5.785869 3.400077 5.780838 4.212657 1.338818 22 C 1.710243 5.996850 10.106204 5.028930 5.791936 23 C 7.462535 3.583495 1.340296 4.976956 4.846705 24 C 3.971303 7.626673 11.067160 5.110728 6.667402 25 C 6.971851 4.997467 6.157334 4.056983 2.084033 26 C 4.692077 8.702184 12.365385 6.453576 7.744298 27 C 4.963274 8.061905 11.001147 4.868397 6.839253 28 C 6.063138 9.975473 13.460106 7.382275 8.797278 29 C 6.277399 9.420199 12.212812 6.039035 8.009054 30 C 6.748278 10.302348 13.394775 7.207571 8.919383 31 C 8.171020 11.690746 14.647362 8.436552 10.174524 32 H 2.788264 2.391654 6.061380 3.296075 4.032762 33 H 3.236371 3.872147 7.397184 2.524854 2.072510 34 H 3.184863 2.297674 6.429432 3.339645 2.055364 35 H 4.387102 4.973707 6.909531 2.511035 5.181750 36 H 4.820563 3.958804 5.425058 3.093396 5.111904 37 H 3.909429 4.666609 7.042107 3.831608 5.900306 38 H 5.131314 4.526886 6.302202 0.971618 2.522099 39 H 6.390609 4.478994 4.486488 2.329597 3.891825 40 H 6.939275 2.573523 2.603335 5.817727 4.983283 41 H 8.299056 5.180616 2.589144 4.749585 5.407651 42 H 5.648281 2.991852 5.848642 4.864017 2.123768 43 H 2.442404 6.800339 11.063276 6.058188 6.587253 44 H 7.925015 5.990692 6.566250 4.655478 3.121625 45 H 4.420939 8.664486 12.603234 6.927712 7.920879 46 H 4.892842 7.454135 10.083396 3.980975 6.238950 47 H 6.759891 10.823944 14.448725 8.405751 9.670142 48 H 7.098052 9.902921 12.329492 6.221249 8.367807 6 7 8 9 10 6 N 0.000000 7 N 5.204617 0.000000 8 N 7.029294 2.251452 0.000000 9 N 7.589787 10.929801 13.017229 0.000000 10 C 3.206511 2.955252 4.401994 10.345360 0.000000 11 C 2.479903 4.452430 5.824903 10.010620 1.553470 12 C 3.579168 2.420420 3.594076 10.434299 1.543458 13 C 4.636365 3.280799 4.147257 11.761380 1.526422 14 C 2.980840 5.377154 6.881315 10.012640 2.539450 15 C 1.295314 4.924712 6.456569 8.845566 2.526196 16 C 5.505583 4.074075 4.245919 12.878047 2.557919 17 C 5.434305 3.597803 4.517267 12.114578 2.540626 18 C 1.375832 6.065485 7.817625 6.845012 4.390072 19 C 6.827079 4.960102 4.705839 14.160825 3.846155 20 C 6.769090 4.564900 4.953113 13.458416 3.829779 21 C 6.084182 2.197318 1.321159 12.486396 3.520831 22 C 2.309396 6.452820 7.903255 7.752071 4.739287 23 C 7.345302 5.140044 5.021097 14.398204 4.310249 24 C 2.448619 6.839877 8.752362 5.378741 5.506453 25 C 6.510238 1.320293 1.352130 12.080328 4.057653 26 C 3.734682 7.966526 9.785629 4.820146 6.773442 27 C 2.820812 6.752680 8.847768 4.820413 5.596255 28 C 4.865487 8.866570 10.774168 3.501954 7.878163 29 C 4.202281 7.789470 9.926813 3.501660 6.887882 30 C 5.056261 8.790770 10.842755 2.586243 7.931852 31 C 6.448703 9.944464 12.022077 1.159586 9.251717 32 H 3.318629 4.916727 5.905591 10.905241 2.132782 33 H 3.019173 2.715387 4.195969 9.467158 2.150700 34 H 3.978894 3.295434 3.911176 11.036047 2.194125 35 H 2.728374 5.317761 7.084800 9.208613 2.809904 36 H 4.013550 5.452105 6.765658 10.960581 2.750908 37 H 3.219036 6.383895 7.831051 10.050961 3.485432 38 H 3.790807 2.022646 4.123564 9.719062 1.926988 39 H 5.191959 3.546490 4.890365 11.396050 2.708411 40 H 7.568953 5.763615 5.188133 15.011827 4.704352 41 H 7.498665 5.171947 5.591882 13.846721 4.699460 42 H 6.387744 3.221642 2.148695 13.043367 3.915947 43 H 3.348770 7.282147 8.627449 7.722168 5.747028 44 H 7.240185 2.096561 2.144317 12.328366 4.891199 45 H 4.095042 8.302662 9.955784 5.620065 7.044266 46 H 2.439312 6.070726 8.223495 5.636788 4.841428 47 H 5.828649 9.780416 11.619100 3.483948 8.844190 48 H 4.828814 7.990394 10.192876 3.483507 7.232046 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516149 2.524378 0.000000 14 C 1.526015 3.890905 3.053864 0.000000 15 C 1.500173 2.876678 3.848340 2.482303 0.000000 16 C 3.166210 3.065171 1.390071 3.838189 4.484124 17 C 3.538680 3.648951 1.392209 3.573292 4.871562 18 C 3.660040 4.401530 5.861304 4.259336 2.213818 19 C 4.436959 4.368954 2.443201 4.849398 5.816468 20 C 4.712737 4.803817 2.431764 4.633090 6.126478 21 C 4.793301 2.523224 3.432255 5.994420 5.377192 22 C 3.901908 4.474049 6.137321 4.769762 2.429245 23 C 5.049990 5.066194 2.783843 5.155509 6.497265 24 C 4.920034 5.545508 6.994397 5.290151 3.574139 25 C 5.581892 3.464106 3.998206 6.491668 6.157275 26 C 6.148228 6.642076 8.275881 6.582605 4.716052 27 C 5.194219 5.858365 7.019199 5.293098 4.109438 28 C 7.334992 7.787908 9.378131 7.641121 5.960170 29 C 6.552634 7.128898 8.285220 6.557606 5.491145 30 C 7.512739 8.005015 9.386602 7.634158 6.288138 31 C 8.884452 9.334648 10.684517 8.932035 7.696548 32 H 1.090399 2.801876 2.632335 2.152491 2.108865 33 H 2.847037 1.088493 3.444001 4.169689 2.625813 34 H 2.715827 1.085470 2.893234 4.193722 3.015676 35 H 2.153325 4.161707 3.516795 1.086999 2.720663 36 H 2.163783 4.222155 2.678455 1.088682 3.432408 37 H 2.157582 4.687468 3.994211 1.088447 2.727140 38 H 3.217930 2.428216 2.676498 3.756506 3.736839 39 H 3.718748 3.897133 2.125242 3.561652 4.885983 40 H 5.153797 5.039873 3.415774 5.639966 6.466158 41 H 5.587938 5.716723 3.414003 5.323909 6.974931 42 H 4.944825 2.859055 3.758614 6.230490 5.517232 43 H 4.933333 5.330107 7.130684 5.814600 3.485154 44 H 6.436050 4.443752 4.779769 7.212174 7.011276 45 H 6.334667 6.772684 8.533195 6.911514 4.843301 46 H 4.540587 5.304049 6.188313 4.506090 3.702656 47 H 8.272256 8.666183 10.353231 8.624324 6.853509 48 H 7.012700 7.594210 8.542575 6.864652 6.119969 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619217 6.743742 0.000000 19 C 1.380356 2.780337 7.973493 0.000000 20 C 2.749484 1.388180 8.081501 2.420999 0.000000 21 C 3.411192 4.181968 6.837486 4.138594 4.803808 22 C 6.632008 7.218706 1.368586 7.986011 8.492541 23 C 2.357765 2.379759 8.595506 1.383266 1.382079 24 C 7.888505 7.715623 1.466493 9.231793 9.083897 25 C 4.525960 4.134931 7.348154 5.119648 4.765487 26 C 9.090198 9.062560 2.502832 10.451139 10.430097 27 C 8.093167 7.501522 2.474532 9.380385 8.865616 28 C 10.282691 10.052190 3.768504 11.633546 11.429612 29 C 9.409103 8.664342 3.750663 10.677779 10.015432 30 C 10.430337 9.878528 4.258800 11.741200 11.246250 31 C 11.773285 11.093263 5.685438 13.068097 12.448808 32 H 2.762546 3.831381 4.305309 3.980934 4.797672 33 H 4.117855 4.453414 3.632037 5.440120 5.703949 34 H 2.948167 4.200643 4.652258 4.234416 5.202573 35 H 4.557077 3.782177 4.045581 5.572171 4.940091 36 H 3.380210 2.937131 5.318560 4.155157 3.786872 37 H 4.559451 4.569073 4.300681 5.512997 5.517434 38 H 3.949046 2.841756 4.896186 4.994365 4.150330 39 H 3.343374 1.079620 6.517730 3.859914 2.142392 40 H 2.146494 3.859172 8.638276 1.078888 3.402966 41 H 3.828962 2.159402 8.837532 3.391557 1.079593 42 H 3.353969 4.695491 7.066793 4.018129 5.210596 43 H 7.544372 8.250337 2.210335 8.890069 9.512601 44 H 5.393435 4.647777 8.085989 5.858484 5.159875 45 H 9.205916 9.448180 2.733118 10.573911 10.793917 46 H 7.340207 6.554564 2.660497 8.578714 7.902877 47 H 11.206787 11.074429 4.640827 12.568419 12.452210 48 H 9.752084 8.752559 4.615230 10.962299 10.065331 21 22 23 24 25 21 C 0.000000 22 C 6.794862 0.000000 23 C 4.761399 8.801252 0.000000 24 C 7.897744 2.531739 9.738486 0.000000 25 C 2.087250 7.657524 5.201909 8.123936 0.000000 26 C 8.912065 3.017553 11.033370 1.399133 9.211146 27 C 8.144813 3.765025 9.693206 1.398743 8.035581 28 C 9.995945 4.397305 12.130002 2.417581 10.092690 29 C 9.315987 4.943854 10.919498 2.418359 9.028011 30 C 10.183251 5.202022 12.082833 2.792498 10.012874 31 C 11.438747 6.605202 13.347834 4.219155 11.126517 32 H 4.767295 4.221141 4.829878 5.677535 5.908266 33 H 3.238136 3.781277 6.088228 4.663597 3.880106 34 H 2.642262 4.407055 5.187304 5.938895 4.126775 35 H 6.316351 4.846943 5.700842 4.826869 6.494388 36 H 5.972326 5.788618 4.296139 6.344578 6.424868 37 H 6.863768 4.692649 5.909354 5.329424 7.510092 38 H 3.744354 5.590724 5.039704 5.600773 3.221235 39 H 4.667697 7.183081 3.362910 7.319393 4.212413 40 H 4.590468 8.503291 2.156440 9.960128 5.817963 41 H 5.634737 9.354096 2.137071 9.741046 5.273036 42 H 1.077113 6.822942 4.896181 8.239799 3.143660 43 H 7.510848 1.076284 9.768632 2.937797 8.441420 44 H 3.128142 8.504657 5.726859 8.733891 1.077067 45 H 8.999128 2.718878 11.276387 2.156665 9.516336 46 H 7.569923 4.027600 8.793613 2.139527 7.358926 47 H 10.826042 5.055032 13.115513 3.397024 10.980460 48 H 9.690899 5.882258 11.071067 3.398115 9.190867 26 27 28 29 30 26 C 0.000000 27 C 2.409107 0.000000 28 C 1.381122 2.782177 0.000000 29 C 2.783032 1.382007 2.421714 0.000000 30 C 2.404920 2.404220 1.399029 1.397794 0.000000 31 C 3.708767 3.708875 2.447009 2.446644 1.426657 32 H 6.798884 6.118557 8.060095 7.492985 8.367611 33 H 5.703068 5.019548 6.813409 6.250706 7.054001 34 H 6.926595 6.458891 8.164640 7.770900 8.541769 35 H 6.179472 4.576020 7.105028 5.757881 6.928361 36 H 7.654739 6.269187 8.695736 7.498874 8.631322 37 H 6.517817 5.458066 7.591106 6.698852 7.673541 38 H 6.893562 5.307854 7.760140 6.386363 7.542526 39 H 8.694933 6.927754 9.576779 7.998568 9.270913 40 H 11.122741 10.214116 12.353516 11.538798 12.548565 41 H 11.112802 9.389680 12.037528 10.459789 11.744326 42 H 9.189200 8.640703 10.351893 9.866916 10.664739 43 H 2.907823 4.307813 4.240815 5.305467 5.281129 44 H 9.823886 8.506193 10.604141 9.391050 10.408755 45 H 1.080614 3.394026 2.125301 3.863584 3.378793 46 H 3.383169 1.079579 3.861668 2.140775 3.386906 47 H 2.140085 3.862380 1.080215 3.399881 2.152196 48 H 3.863375 2.141611 3.400035 1.080355 2.150924 31 32 33 34 35 31 C 0.000000 32 H 9.764338 0.000000 33 H 8.372373 3.318445 0.000000 34 H 9.911842 2.561013 1.772582 0.000000 35 H 8.163809 3.051389 4.246991 4.686942 0.000000 36 H 9.900557 2.502253 4.720189 4.512599 1.770709 37 H 8.970836 2.478026 4.895067 4.821553 1.768282 38 H 8.715558 4.021781 2.545519 3.482430 3.454949 39 H 10.417528 4.279218 4.488035 4.651783 3.449024 40 H 13.901894 4.516219 6.118420 4.701563 6.455067 41 H 12.882403 5.766750 6.551516 6.203975 5.486516 42 H 11.966175 4.685984 3.630047 2.540457 6.708435 43 H 6.613988 5.154435 4.596494 5.166913 5.905074 44 H 11.435208 6.842523 4.767329 5.174756 7.103102 45 H 4.570224 6.834373 5.857790 6.893485 6.666045 46 H 4.584428 5.546683 4.583329 6.002903 3.685554 47 H 2.667837 8.937476 7.673737 8.976899 8.132708 48 H 2.667356 8.015642 6.771119 8.334033 5.953180 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.935827 4.793015 0.000000 39 H 3.063016 4.609914 2.380272 0.000000 40 H 4.976342 6.180874 5.966166 4.938723 0.000000 41 H 4.437154 6.202114 4.704956 2.493162 4.286208 42 H 6.206786 6.988930 4.556948 5.337476 4.234663 43 H 6.830251 5.665614 6.565836 8.234528 9.341563 44 H 7.102228 8.264602 3.738048 4.568022 6.585547 45 H 7.990430 6.770969 7.381344 9.192148 11.158485 46 H 5.410942 4.801551 4.454120 5.926709 9.462266 47 H 9.691108 8.522438 8.767299 10.625007 13.251761 48 H 7.718631 7.074539 6.512805 7.983286 11.878983 41 42 43 44 45 41 H 0.000000 42 H 6.127766 0.000000 43 H 10.392976 7.469437 0.000000 44 H 5.467088 4.156406 9.292245 0.000000 45 H 11.550025 9.157052 2.243621 10.206144 0.000000 46 H 8.379788 8.124891 4.776829 7.802195 4.282163 47 H 13.082073 11.137184 4.688184 11.499467 2.448149 48 H 10.403673 10.326733 6.323733 9.446046 4.943906 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473489 4.291465 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901096 0.0620183 0.0603137 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.30170 -24.91734 -24.90628 -19.32177 -14.58138 Alpha occ. eigenvalues -- -14.51916 -14.48871 -14.48730 -14.48134 -10.41100 Alpha occ. eigenvalues -- -10.40722 -10.39574 -10.38436 -10.38383 -10.36575 Alpha occ. eigenvalues -- -10.36410 -10.35848 -10.35796 -10.35746 -10.34862 Alpha occ. eigenvalues -- -10.34296 -10.33824 -10.33600 -10.33517 -10.33217 Alpha occ. eigenvalues -- -10.32905 -10.32812 -10.32770 -10.32393 -10.32198 Alpha occ. eigenvalues -- -10.29884 -8.08926 -6.02593 -6.02251 -6.01996 Alpha occ. eigenvalues -- -1.27572 -1.26828 -1.12751 -1.07196 -1.00691 Alpha occ. eigenvalues -- -0.94549 -0.94290 -0.90843 -0.90673 -0.88311 Alpha occ. eigenvalues -- -0.85342 -0.83425 -0.82489 -0.79822 -0.79143 Alpha occ. eigenvalues -- -0.79083 -0.77094 -0.75311 -0.69729 -0.68054 Alpha occ. eigenvalues -- -0.66299 -0.66197 -0.66093 -0.64902 -0.62963 Alpha occ. eigenvalues -- -0.62232 -0.60971 -0.58957 -0.58149 -0.56922 Alpha occ. eigenvalues -- -0.56371 -0.55842 -0.54277 -0.53798 -0.51979 Alpha occ. eigenvalues -- -0.51638 -0.50736 -0.49875 -0.49405 -0.49132 Alpha occ. eigenvalues -- -0.48427 -0.47770 -0.47015 -0.46720 -0.46061 Alpha occ. eigenvalues -- -0.45580 -0.45414 -0.45219 -0.44980 -0.44282 Alpha occ. eigenvalues -- -0.43279 -0.42214 -0.42030 -0.41132 -0.40928 Alpha occ. eigenvalues -- -0.39557 -0.39400 -0.38786 -0.38491 -0.38096 Alpha occ. eigenvalues -- -0.37956 -0.37792 -0.37479 -0.37105 -0.36488 Alpha occ. eigenvalues -- -0.35321 -0.34597 -0.32117 -0.31320 -0.31122 Alpha occ. eigenvalues -- -0.30824 -0.29857 -0.29387 -0.28961 -0.28569 Alpha occ. eigenvalues -- -0.27817 -0.26466 -0.24207 Alpha virt. eigenvalues -- -0.05809 -0.02293 -0.00966 -0.00662 0.00134 Alpha virt. eigenvalues -- 0.00654 0.02180 0.04197 0.04589 0.05286 Alpha virt. eigenvalues -- 0.09085 0.09579 0.10707 0.11528 0.11759 Alpha virt. eigenvalues -- 0.13064 0.13391 0.13921 0.14681 0.15329 Alpha virt. eigenvalues -- 0.15589 0.15867 0.16137 0.16551 0.17339 Alpha virt. eigenvalues -- 0.18029 0.18119 0.18358 0.19271 0.19327 Alpha virt. eigenvalues -- 0.19751 0.20536 0.21208 0.21752 0.22016 Alpha virt. eigenvalues -- 0.22630 0.22940 0.23320 0.24484 0.25433 Alpha virt. eigenvalues -- 0.26064 0.26435 0.26932 0.27914 0.28463 Alpha virt. eigenvalues -- 0.29955 0.30876 0.31179 0.31480 0.33265 Alpha virt. eigenvalues -- 0.33913 0.34311 0.35127 0.36265 0.37710 Alpha virt. eigenvalues -- 0.38711 0.39026 0.39751 0.41137 0.41307 Alpha virt. eigenvalues -- 0.44298 0.44638 0.44825 0.46219 0.49026 Alpha virt. eigenvalues -- 0.49613 0.50595 0.50769 0.51527 0.52467 Alpha virt. eigenvalues -- 0.52581 0.52692 0.53047 0.53728 0.54591 Alpha virt. eigenvalues -- 0.54787 0.55322 0.55531 0.55881 0.56879 Alpha virt. eigenvalues -- 0.57126 0.57871 0.58416 0.58997 0.59070 Alpha virt. eigenvalues -- 0.59139 0.59628 0.60127 0.60419 0.60957 Alpha virt. eigenvalues -- 0.61789 0.61868 0.62699 0.62904 0.63858 Alpha virt. eigenvalues -- 0.64228 0.65397 0.65958 0.66271 0.66560 Alpha virt. eigenvalues -- 0.66745 0.66983 0.67219 0.67664 0.68573 Alpha virt. eigenvalues -- 0.69423 0.70721 0.71733 0.72677 0.73417 Alpha virt. eigenvalues -- 0.73573 0.74370 0.75241 0.75782 0.76620 Alpha virt. eigenvalues -- 0.77436 0.78071 0.78966 0.79139 0.79529 Alpha virt. eigenvalues -- 0.79755 0.80116 0.80760 0.81454 0.81525 Alpha virt. eigenvalues -- 0.82719 0.83062 0.83440 0.83778 0.84098 Alpha virt. eigenvalues -- 0.84545 0.84808 0.85142 0.86335 0.87004 Alpha virt. eigenvalues -- 0.87551 0.87645 0.88518 0.88687 0.89112 Alpha virt. eigenvalues -- 0.89357 0.90428 0.90808 0.91132 0.91852 Alpha virt. eigenvalues -- 0.92769 0.94225 0.94460 0.95482 0.96204 Alpha virt. eigenvalues -- 0.96472 0.97272 0.98359 0.98481 0.99571 Alpha virt. eigenvalues -- 1.00485 1.00909 1.01452 1.02364 1.03086 Alpha virt. eigenvalues -- 1.04694 1.05012 1.06027 1.07724 1.09827 Alpha virt. eigenvalues -- 1.10538 1.12351 1.13004 1.14088 1.15024 Alpha virt. eigenvalues -- 1.15954 1.16596 1.17678 1.17826 1.18445 Alpha virt. eigenvalues -- 1.19588 1.20245 1.21805 1.22513 1.22993 Alpha virt. eigenvalues -- 1.23811 1.24193 1.25858 1.26104 1.27614 Alpha virt. eigenvalues -- 1.28434 1.29408 1.31001 1.31363 1.31901 Alpha virt. eigenvalues -- 1.32835 1.33388 1.34897 1.35668 1.36452 Alpha virt. eigenvalues -- 1.37001 1.37555 1.37643 1.38051 1.38645 Alpha virt. eigenvalues -- 1.38885 1.39326 1.39813 1.40509 1.41965 Alpha virt. eigenvalues -- 1.43727 1.43927 1.44222 1.45325 1.45883 Alpha virt. eigenvalues -- 1.47046 1.48331 1.49059 1.50097 1.50370 Alpha virt. eigenvalues -- 1.52004 1.52296 1.52914 1.54121 1.54787 Alpha virt. eigenvalues -- 1.57968 1.59662 1.61880 1.62331 1.63334 Alpha virt. eigenvalues -- 1.64646 1.66022 1.67873 1.69093 1.70698 Alpha virt. eigenvalues -- 1.72552 1.73846 1.75070 1.75156 1.75597 Alpha virt. eigenvalues -- 1.76685 1.77124 1.77381 1.78678 1.79998 Alpha virt. eigenvalues -- 1.80443 1.80895 1.81489 1.81717 1.82605 Alpha virt. eigenvalues -- 1.83202 1.83458 1.85131 1.86024 1.86309 Alpha virt. eigenvalues -- 1.87617 1.88740 1.89552 1.90220 1.91757 Alpha virt. eigenvalues -- 1.91955 1.92729 1.93029 1.93358 1.93552 Alpha virt. eigenvalues -- 1.93674 1.94396 1.95836 1.96125 1.96657 Alpha virt. eigenvalues -- 1.97032 1.97950 1.98400 1.99400 2.00359 Alpha virt. eigenvalues -- 2.00954 2.01395 2.02564 2.04347 2.05531 Alpha virt. eigenvalues -- 2.05630 2.05958 2.06636 2.06926 2.08297 Alpha virt. eigenvalues -- 2.09265 2.10078 2.10713 2.11364 2.12437 Alpha virt. eigenvalues -- 2.12871 2.13199 2.15268 2.15719 2.16516 Alpha virt. eigenvalues -- 2.18647 2.19252 2.21100 2.22007 2.22847 Alpha virt. 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-0.011988 -0.012239 -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 0.005911 -0.000000 -0.000000 -0.000000 -0.000000 22 C 0.361591 -0.000000 0.004841 0.000710 0.000006 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.007287 0.000000 -0.035133 -0.042409 0.002970 0.003226 25 C 0.000000 0.403662 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002725 -0.000000 0.372251 0.004899 -0.028055 0.000506 27 C -0.000226 0.000000 0.004924 0.374811 0.000572 -0.028541 28 C 0.000114 -0.000000 -0.032657 0.000452 0.378306 0.004205 29 C 0.000003 -0.000000 0.000520 -0.035057 0.004130 0.379020 30 C 0.000000 0.000000 0.003710 0.003968 -0.040806 -0.041753 31 C 0.000000 0.000000 -0.000219 -0.000202 -0.006236 -0.006404 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 0.000284 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 0.485878 -0.000000 0.002323 -0.000011 -0.000001 0.000000 44 H -0.000000 0.520803 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.002323 -0.000000 0.560663 -0.000137 -0.004853 0.000015 46 H -0.000011 -0.000000 -0.000137 0.550153 0.000015 -0.004884 47 H -0.000001 -0.000000 -0.004853 0.000015 0.545271 -0.000137 48 H 0.000000 0.000000 0.000015 -0.004884 -0.000137 0.547213 Mulliken charges: 1 1 S 0.295259 2 F -0.304405 3 F -0.303469 4 O -0.574218 5 N -0.287052 6 N -0.462897 7 N -0.320963 8 N -0.511512 9 N -0.522078 10 C 0.206030 11 C -0.120278 12 C -0.075465 13 C 0.011101 14 C -0.327517 15 C 0.041582 16 C 0.321526 17 C -0.131159 18 C 0.246747 19 C -0.200034 20 C -0.157268 21 C 0.291122 22 C -0.358254 23 C 0.349759 24 C 0.061619 25 C 0.225849 26 C -0.133113 27 C -0.125985 28 C -0.093127 29 C -0.085743 30 C 0.042185 31 C 0.257845 32 H 0.142769 33 H 0.178174 34 H 0.163916 35 H 0.141348 36 H 0.125350 37 H 0.128897 38 H 0.338432 39 H 0.140301 40 H 0.156183 41 H 0.142726 42 H 0.177118 43 H 0.182182 44 H 0.153621 45 H 0.135740 46 H 0.141533 47 H 0.148452 48 H 0.147173 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.295259 2 F -0.304405 3 F -0.303469 4 O -0.235786 5 N -0.287052 6 N -0.462897 7 N -0.320963 8 N -0.511512 9 N -0.522078 10 C 0.206030 11 C 0.022491 12 C 0.266625 13 C 0.011101 14 C 0.068079 15 C 0.041582 16 C 0.321526 17 C 0.009142 18 C 0.246747 19 C -0.043850 20 C -0.014542 21 C 0.468241 22 C -0.176072 23 C 0.349759 24 C 0.061619 25 C 0.379469 26 C 0.002626 27 C 0.015547 28 C 0.055325 29 C 0.061430 30 C 0.042185 31 C 0.257845 Electronic spatial extent (au): = 17289.6952 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.0650 Y= -3.1465 Z= 5.4142 Tot= 8.0541 Quadrupole moment (field-independent basis, Debye-Ang): XX= -253.5543 YY= -188.3633 ZZ= -164.6413 XY= -1.7681 XZ= 27.6454 YZ= -5.6261 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.3680 YY= 13.8230 ZZ= 37.5450 XY= -1.7681 XZ= 27.6454 YZ= -5.6261 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -612.9717 YYY= 18.1196 ZZZ= -35.3200 XYY= 10.6655 XXY= -124.5936 XXZ= 232.5903 XZZ= -28.0495 YZZ= 13.4288 YYZ= -36.5502 XYZ= 28.5671 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25829.7512 YYYY= -2622.3752 ZZZZ= -1984.0111 XXXY= -289.0158 XXXZ= 1821.8882 YYYX= 482.5194 YYYZ= 4.1157 ZZZX= 101.8000 ZZZY= 95.8782 XXYY= -3791.9002 XXZZ= -3434.2793 YYZZ= -784.9697 XXYZ= 43.6833 YYXZ= 73.9877 ZZXY= 19.6599 N-N= 3.115291535004D+03 E-N=-1.043420647563D+04 KE= 1.783950139261D+03 Other things may change us, but we start and end with family. -- Anthony Brandt Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Sun Jun 18 10:50:44 2023. Job cpu time: 2 days 5 hours 3 minutes 53.5 seconds. Elapsed time: 0 days 13 hours 17 minutes 0.7 seconds. File lengths (MBytes): RWF= 302 Int= 0 D2E= 0 Chk= 27 Scr= 1